Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/610391/Gau-1194.inp" -scrdir="/scratch/webmo-5066/610391/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1195. Copyright (c) 1988-2017, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 5-Apr-2019 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 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=1,6=6,7=1,11=2,25=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; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=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; 1/18=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; -------- C24H25OP -------- 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 6 B6 5 A5 4 D4 0 H 7 B7 6 A6 5 D5 0 H 7 B8 6 A7 5 D6 0 H 6 B9 5 A8 4 D7 0 H 6 B10 5 A9 4 D8 0 H 5 B11 4 A10 3 D9 0 H 5 B12 4 A11 3 D10 0 H 4 B13 5 A12 6 D11 0 H 4 B14 5 A13 6 D12 0 O 3 B15 4 A14 5 D13 0 H 2 B16 3 A15 4 D14 0 H 2 B17 3 A16 4 D15 0 C 1 B18 2 A17 3 D16 0 C 19 B19 1 A18 2 D17 0 C 20 B20 19 A19 1 D18 0 C 21 B21 20 A20 19 D19 0 C 22 B22 21 A21 20 D20 0 C 23 B23 22 A22 21 D21 0 H 24 B24 23 A23 22 D22 0 H 23 B25 22 A24 21 D23 0 H 22 B26 23 A25 24 D24 0 H 21 B27 22 A26 23 D25 0 H 20 B28 21 A27 22 D26 0 C 1 B29 2 A28 3 D27 0 C 30 B30 1 A29 2 D28 0 C 31 B31 30 A30 1 D29 0 C 32 B32 31 A31 30 D30 0 C 33 B33 32 A32 31 D31 0 C 34 B34 33 A33 32 D32 0 H 35 B35 34 A34 33 D33 0 H 34 B36 33 A35 32 D34 0 H 33 B37 32 A36 31 D35 0 H 32 B38 31 A37 30 D36 0 H 31 B39 32 A38 33 D37 0 C 1 B40 2 A39 3 D38 0 C 41 B41 1 A40 2 D39 0 C 42 B42 41 A41 1 D40 0 C 43 B43 42 A42 41 D41 0 C 44 B44 43 A43 42 D42 0 C 45 B45 44 A44 43 D43 0 H 46 B46 45 A45 44 D44 0 H 45 B47 44 A46 43 D45 0 H 44 B48 45 A47 46 D46 0 H 43 B49 44 A48 45 D47 0 H 42 B50 43 A49 44 D48 0 Variables: B1 1.85044 B2 1.52817 B3 1.52847 B4 1.53712 B5 1.53532 B6 1.53373 B7 1.11544 B8 1.11448 B9 1.11612 B10 1.11663 B11 1.11645 B12 1.11594 B13 1.11438 B14 1.11481 B15 1.50409 B16 1.11279 B17 1.11298 B18 1.84537 B19 1.34377 B20 1.34181 B21 1.34194 B22 1.34201 B23 1.34192 B24 1.10123 B25 1.10394 B26 1.10401 B27 1.10383 B28 1.10201 B29 1.83745 B30 1.34238 B31 1.34203 B32 1.34201 B33 1.3421 B34 1.34184 B35 1.101 B36 1.10373 B37 1.10401 B38 1.10405 B39 1.10098 B40 1.83953 B41 1.34301 B42 1.3422 B43 1.3419 B44 1.34188 B45 1.3417 B46 1.10171 B47 1.10384 B48 1.10387 B49 1.10393 B50 1.10144 A1 95.49769 A2 118.88127 A3 104.87306 A4 104.53695 A5 102.88193 A6 110.06952 A7 112.82202 A8 112.93039 A9 109.68936 A10 109.49774 A11 112.81682 A12 110.63433 A13 111.57744 A14 110.01605 A15 113.08212 A16 111.89598 A17 87.68104 A18 120.81134 A19 120.61707 A20 119.98595 A21 119.77854 A22 119.93646 A23 119.90499 A24 120.02032 A25 120.09975 A26 120.00489 A27 119.67293 A28 110.24142 A29 120.46311 A30 120.65818 A31 119.98637 A32 119.75708 A33 119.85352 A34 120.22641 A35 120.05415 A36 120.13802 A37 120.03503 A38 119.67777 A39 137.33902 A40 121.63125 A41 120.58237 A42 120.0371 A43 119.78664 A44 119.80244 A45 120.14664 A46 120.0827 A47 120.12536 A48 119.96998 A49 119.47339 D1 -118.16998 D2 -138.9794 D3 -22.60291 D4 39.2509 D5 77.13181 D6 -160.31884 D7 161.17132 D8 -77.49984 D9 94.00534 D10 -145.41236 D11 92.96294 D12 -145.42436 D13 116.74307 D14 -3.60085 D15 121.67192 D16 -131.4966 D17 83.27463 D18 -170.9174 D19 0.21867 D20 0.33573 D21 -0.32528 D22 178.9699 D23 179.2233 D24 -179.76414 D25 -179.32854 D26 -179.20132 D27 110.68349 D28 142.00932 D29 158.35057 D30 0.21447 D31 0.10511 D32 -0.08047 D33 -179.87043 D34 179.92931 D35 179.96726 D36 -179.89686 D37 -179.83002 D38 -43.31736 D39 -145.56565 D40 -159.8799 D41 -0.03512 D42 -0.11427 D43 0.05673 D44 179.49323 D45 179.85729 D46 -179.96486 D47 179.82802 D48 179.67315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8504 estimate D2E/DX2 ! ! R2 R(1,16) 1.7977 estimate D2E/DX2 ! ! R3 R(1,19) 1.8454 estimate D2E/DX2 ! ! R4 R(1,30) 1.8374 estimate D2E/DX2 ! ! R5 R(1,41) 1.8395 estimate D2E/DX2 ! ! R6 R(2,3) 1.5282 estimate D2E/DX2 ! ! R7 R(2,17) 1.1128 estimate D2E/DX2 ! ! R8 R(2,18) 1.113 estimate D2E/DX2 ! ! R9 R(3,4) 1.5285 estimate D2E/DX2 ! ! R10 R(3,7) 1.528 estimate D2E/DX2 ! ! R11 R(3,16) 1.5041 estimate D2E/DX2 ! ! R12 R(4,5) 1.5371 estimate D2E/DX2 ! ! R13 R(4,14) 1.1144 estimate D2E/DX2 ! ! R14 R(4,15) 1.1148 estimate D2E/DX2 ! ! R15 R(5,6) 1.5353 estimate D2E/DX2 ! ! R16 R(5,12) 1.1165 estimate D2E/DX2 ! ! R17 R(5,13) 1.1159 estimate D2E/DX2 ! ! R18 R(6,7) 1.5337 estimate D2E/DX2 ! ! R19 R(6,10) 1.1161 estimate D2E/DX2 ! ! R20 R(6,11) 1.1166 estimate D2E/DX2 ! ! R21 R(7,8) 1.1154 estimate D2E/DX2 ! ! R22 R(7,9) 1.1145 estimate D2E/DX2 ! ! R23 R(19,20) 1.3438 estimate D2E/DX2 ! ! R24 R(19,24) 1.3428 estimate D2E/DX2 ! ! R25 R(20,21) 1.3418 estimate D2E/DX2 ! ! R26 R(20,29) 1.102 estimate D2E/DX2 ! ! R27 R(21,22) 1.3419 estimate D2E/DX2 ! ! R28 R(21,28) 1.1038 estimate D2E/DX2 ! ! R29 R(22,23) 1.342 estimate D2E/DX2 ! ! R30 R(22,27) 1.104 estimate D2E/DX2 ! ! R31 R(23,24) 1.3419 estimate D2E/DX2 ! ! R32 R(23,26) 1.1039 estimate D2E/DX2 ! ! R33 R(24,25) 1.1012 estimate D2E/DX2 ! ! R34 R(30,31) 1.3424 estimate D2E/DX2 ! ! R35 R(30,35) 1.3421 estimate D2E/DX2 ! ! R36 R(31,32) 1.342 estimate D2E/DX2 ! ! R37 R(31,40) 1.101 estimate D2E/DX2 ! ! R38 R(32,33) 1.342 estimate D2E/DX2 ! ! R39 R(32,39) 1.1041 estimate D2E/DX2 ! ! R40 R(33,34) 1.3421 estimate D2E/DX2 ! ! R41 R(33,38) 1.104 estimate D2E/DX2 ! ! R42 R(34,35) 1.3418 estimate D2E/DX2 ! ! R43 R(34,37) 1.1037 estimate D2E/DX2 ! ! R44 R(35,36) 1.101 estimate D2E/DX2 ! ! R45 R(41,42) 1.343 estimate D2E/DX2 ! ! R46 R(41,46) 1.3424 estimate D2E/DX2 ! ! R47 R(42,43) 1.3422 estimate D2E/DX2 ! ! R48 R(42,51) 1.1014 estimate D2E/DX2 ! ! R49 R(43,44) 1.3419 estimate D2E/DX2 ! ! R50 R(43,50) 1.1039 estimate D2E/DX2 ! ! R51 R(44,45) 1.3419 estimate D2E/DX2 ! ! R52 R(44,49) 1.1039 estimate D2E/DX2 ! ! R53 R(45,46) 1.3417 estimate D2E/DX2 ! ! R54 R(45,48) 1.1038 estimate D2E/DX2 ! ! R55 R(46,47) 1.1017 estimate D2E/DX2 ! ! A1 A(2,1,16) 73.5357 estimate D2E/DX2 ! ! A2 A(2,1,19) 87.681 estimate D2E/DX2 ! ! A3 A(2,1,30) 110.2414 estimate D2E/DX2 ! ! A4 A(2,1,41) 137.339 estimate D2E/DX2 ! ! A5 A(16,1,19) 131.6274 estimate D2E/DX2 ! ! A6 A(16,1,30) 111.4762 estimate D2E/DX2 ! ! A7 A(16,1,41) 76.2587 estimate D2E/DX2 ! ! A8 A(19,1,30) 116.8408 estimate D2E/DX2 ! ! A9 A(19,1,41) 90.4722 estimate D2E/DX2 ! ! A10 A(30,1,41) 108.4842 estimate D2E/DX2 ! ! A11 A(1,2,3) 95.4977 estimate D2E/DX2 ! ! A12 A(1,2,17) 110.071 estimate D2E/DX2 ! ! A13 A(1,2,18) 115.3581 estimate D2E/DX2 ! ! A14 A(3,2,17) 113.0821 estimate D2E/DX2 ! ! A15 A(3,2,18) 111.896 estimate D2E/DX2 ! ! A16 A(17,2,18) 110.2864 estimate D2E/DX2 ! ! A17 A(2,3,4) 118.8813 estimate D2E/DX2 ! ! A18 A(2,3,7) 116.9371 estimate D2E/DX2 ! ! A19 A(2,3,16) 92.1537 estimate D2E/DX2 ! ! A20 A(4,3,7) 108.1429 estimate D2E/DX2 ! ! A21 A(4,3,16) 110.016 estimate D2E/DX2 ! ! A22 A(7,3,16) 109.2413 estimate D2E/DX2 ! ! A23 A(3,4,5) 104.8731 estimate D2E/DX2 ! ! A24 A(3,4,14) 107.4503 estimate D2E/DX2 ! ! A25 A(3,4,15) 113.1261 estimate D2E/DX2 ! ! A26 A(5,4,14) 110.6343 estimate D2E/DX2 ! ! A27 A(5,4,15) 111.5774 estimate D2E/DX2 ! ! A28 A(14,4,15) 109.0609 estimate D2E/DX2 ! ! A29 A(4,5,6) 104.537 estimate D2E/DX2 ! ! A30 A(4,5,12) 109.4977 estimate D2E/DX2 ! ! A31 A(4,5,13) 112.8168 estimate D2E/DX2 ! ! A32 A(6,5,12) 108.9601 estimate D2E/DX2 ! ! A33 A(6,5,13) 112.7134 estimate D2E/DX2 ! ! A34 A(12,5,13) 108.2184 estimate D2E/DX2 ! ! A35 A(5,6,7) 102.8819 estimate D2E/DX2 ! ! A36 A(5,6,10) 112.9304 estimate D2E/DX2 ! ! A37 A(5,6,11) 109.6894 estimate D2E/DX2 ! ! A38 A(7,6,10) 112.8203 estimate D2E/DX2 ! ! A39 A(7,6,11) 109.7559 estimate D2E/DX2 ! ! A40 A(10,6,11) 108.6385 estimate D2E/DX2 ! ! A41 A(3,7,6) 102.4275 estimate D2E/DX2 ! ! A42 A(3,7,8) 110.126 estimate D2E/DX2 ! ! A43 A(3,7,9) 111.7942 estimate D2E/DX2 ! ! A44 A(6,7,8) 110.0695 estimate D2E/DX2 ! ! A45 A(6,7,9) 112.822 estimate D2E/DX2 ! ! A46 A(8,7,9) 109.4322 estimate D2E/DX2 ! ! A47 A(1,16,3) 98.5831 estimate D2E/DX2 ! ! A48 A(1,19,20) 120.8113 estimate D2E/DX2 ! ! A49 A(1,19,24) 119.4627 estimate D2E/DX2 ! ! A50 A(20,19,24) 118.9937 estimate D2E/DX2 ! ! A51 A(19,20,21) 120.6171 estimate D2E/DX2 ! ! A52 A(19,20,29) 119.7075 estimate D2E/DX2 ! ! A53 A(21,20,29) 119.6729 estimate D2E/DX2 ! ! A54 A(20,21,22) 119.9859 estimate D2E/DX2 ! ! A55 A(20,21,28) 120.0083 estimate D2E/DX2 ! ! A56 A(22,21,28) 120.0049 estimate D2E/DX2 ! ! A57 A(21,22,23) 119.7785 estimate D2E/DX2 ! ! A58 A(21,22,27) 120.1193 estimate D2E/DX2 ! ! A59 A(23,22,27) 120.0997 estimate D2E/DX2 ! ! A60 A(22,23,24) 119.9365 estimate D2E/DX2 ! ! A61 A(22,23,26) 120.0203 estimate D2E/DX2 ! ! A62 A(24,23,26) 120.0417 estimate D2E/DX2 ! ! A63 A(19,24,23) 120.6828 estimate D2E/DX2 ! ! A64 A(19,24,25) 119.4075 estimate D2E/DX2 ! ! A65 A(23,24,25) 119.905 estimate D2E/DX2 ! ! A66 A(1,30,31) 120.4631 estimate D2E/DX2 ! ! A67 A(1,30,35) 117.2897 estimate D2E/DX2 ! ! A68 A(31,30,35) 118.9355 estimate D2E/DX2 ! ! A69 A(30,31,32) 120.6582 estimate D2E/DX2 ! ! A70 A(30,31,40) 119.664 estimate D2E/DX2 ! ! A71 A(32,31,40) 119.6778 estimate D2E/DX2 ! ! A72 A(31,32,33) 119.9864 estimate D2E/DX2 ! ! A73 A(31,32,39) 120.035 estimate D2E/DX2 ! ! A74 A(33,32,39) 119.9785 estimate D2E/DX2 ! ! A75 A(32,33,34) 119.7571 estimate D2E/DX2 ! ! A76 A(32,33,38) 120.138 estimate D2E/DX2 ! ! A77 A(34,33,38) 120.1048 estimate D2E/DX2 ! ! A78 A(33,34,35) 119.8535 estimate D2E/DX2 ! ! A79 A(33,34,37) 120.0542 estimate D2E/DX2 ! ! A80 A(35,34,37) 120.0923 estimate D2E/DX2 ! ! A81 A(30,35,34) 120.8068 estimate D2E/DX2 ! ! A82 A(30,35,36) 118.9656 estimate D2E/DX2 ! ! A83 A(34,35,36) 120.2264 estimate D2E/DX2 ! ! A84 A(1,41,42) 121.6312 estimate D2E/DX2 ! ! A85 A(1,41,46) 116.5553 estimate D2E/DX2 ! ! A86 A(42,41,46) 118.9312 estimate D2E/DX2 ! ! A87 A(41,42,43) 120.5824 estimate D2E/DX2 ! ! A88 A(41,42,51) 119.9436 estimate D2E/DX2 ! ! A89 A(43,42,51) 119.4734 estimate D2E/DX2 ! ! A90 A(42,43,44) 120.0371 estimate D2E/DX2 ! ! A91 A(42,43,50) 119.9929 estimate D2E/DX2 ! ! A92 A(44,43,50) 119.97 estimate D2E/DX2 ! ! A93 A(43,44,45) 119.7866 estimate D2E/DX2 ! ! A94 A(43,44,49) 120.088 estimate D2E/DX2 ! ! A95 A(45,44,49) 120.1254 estimate D2E/DX2 ! ! A96 A(44,45,46) 119.8024 estimate D2E/DX2 ! ! A97 A(44,45,48) 120.0827 estimate D2E/DX2 ! ! A98 A(46,45,48) 120.1146 estimate D2E/DX2 ! ! A99 A(41,46,45) 120.8597 estimate D2E/DX2 ! ! A100 A(41,46,47) 118.9905 estimate D2E/DX2 ! ! A101 A(45,46,47) 120.1466 estimate D2E/DX2 ! ! D1 D(16,1,2,3) 3.3509 estimate D2E/DX2 ! ! D2 D(16,1,2,17) -113.6816 estimate D2E/DX2 ! ! D3 D(16,1,2,18) 120.7515 estimate D2E/DX2 ! ! D4 D(19,1,2,3) -131.4966 estimate D2E/DX2 ! ! D5 D(19,1,2,17) 111.471 estimate D2E/DX2 ! ! D6 D(19,1,2,18) -14.096 estimate D2E/DX2 ! ! D7 D(30,1,2,3) 110.6835 estimate D2E/DX2 ! ! D8 D(30,1,2,17) -6.349 estimate D2E/DX2 ! ! D9 D(30,1,2,18) -131.9159 estimate D2E/DX2 ! ! D10 D(41,1,2,3) -43.3174 estimate D2E/DX2 ! ! D11 D(41,1,2,17) -160.3498 estimate D2E/DX2 ! ! D12 D(41,1,2,18) 74.0832 estimate D2E/DX2 ! ! D13 D(2,1,16,3) -3.4274 estimate D2E/DX2 ! ! D14 D(19,1,16,3) 67.9648 estimate D2E/DX2 ! ! D15 D(30,1,16,3) -109.1758 estimate D2E/DX2 ! ! D16 D(41,1,16,3) 146.0786 estimate D2E/DX2 ! ! D17 D(2,1,19,20) 83.2746 estimate D2E/DX2 ! ! D18 D(2,1,19,24) -86.824 estimate D2E/DX2 ! ! D19 D(16,1,19,20) 17.8232 estimate D2E/DX2 ! ! D20 D(16,1,19,24) -152.2755 estimate D2E/DX2 ! ! D21 D(30,1,19,20) -165.1591 estimate D2E/DX2 ! ! D22 D(30,1,19,24) 24.7423 estimate D2E/DX2 ! ! D23 D(41,1,19,20) -54.0892 estimate D2E/DX2 ! ! D24 D(41,1,19,24) 135.8121 estimate D2E/DX2 ! ! D25 D(2,1,30,31) 142.0093 estimate D2E/DX2 ! ! D26 D(2,1,30,35) -58.7534 estimate D2E/DX2 ! ! D27 D(16,1,30,31) -138.3333 estimate D2E/DX2 ! ! D28 D(16,1,30,35) 20.9039 estimate D2E/DX2 ! ! D29 D(19,1,30,31) 44.0618 estimate D2E/DX2 ! ! D30 D(19,1,30,35) -156.7009 estimate D2E/DX2 ! ! D31 D(41,1,30,31) -56.2438 estimate D2E/DX2 ! ! D32 D(41,1,30,35) 102.9934 estimate D2E/DX2 ! ! D33 D(2,1,41,42) -145.5656 estimate D2E/DX2 ! ! D34 D(2,1,41,46) 53.8692 estimate D2E/DX2 ! ! D35 D(16,1,41,42) 168.5348 estimate D2E/DX2 ! ! D36 D(16,1,41,46) 7.9697 estimate D2E/DX2 ! ! D37 D(19,1,41,42) -58.4757 estimate D2E/DX2 ! ! D38 D(19,1,41,46) 140.9592 estimate D2E/DX2 ! ! D39 D(30,1,41,42) 60.1343 estimate D2E/DX2 ! ! D40 D(30,1,41,46) -100.4308 estimate D2E/DX2 ! ! D41 D(1,2,3,4) -118.17 estimate D2E/DX2 ! ! D42 D(1,2,3,7) 109.0495 estimate D2E/DX2 ! ! D43 D(1,2,3,16) -3.8443 estimate D2E/DX2 ! ! D44 D(17,2,3,4) -3.6008 estimate D2E/DX2 ! ! D45 D(17,2,3,7) -136.3814 estimate D2E/DX2 ! ! D46 D(17,2,3,16) 110.7248 estimate D2E/DX2 ! ! D47 D(18,2,3,4) 121.6719 estimate D2E/DX2 ! ! D48 D(18,2,3,7) -11.1086 estimate D2E/DX2 ! ! D49 D(18,2,3,16) -124.0024 estimate D2E/DX2 ! ! D50 D(2,3,4,5) -138.9794 estimate D2E/DX2 ! ! D51 D(2,3,4,14) 103.2656 estimate D2E/DX2 ! ! D52 D(2,3,4,15) -17.1646 estimate D2E/DX2 ! ! D53 D(7,3,4,5) -2.4958 estimate D2E/DX2 ! ! D54 D(7,3,4,14) -120.2508 estimate D2E/DX2 ! ! D55 D(7,3,4,15) 119.319 estimate D2E/DX2 ! ! D56 D(16,3,4,5) 116.7431 estimate D2E/DX2 ! ! D57 D(16,3,4,14) -1.0119 estimate D2E/DX2 ! ! D58 D(16,3,4,15) -121.4421 estimate D2E/DX2 ! ! D59 D(2,3,7,6) 163.8849 estimate D2E/DX2 ! ! D60 D(2,3,7,8) 46.8198 estimate D2E/DX2 ! ! D61 D(2,3,7,9) -75.0598 estimate D2E/DX2 ! ! D62 D(4,3,7,6) 26.4397 estimate D2E/DX2 ! ! D63 D(4,3,7,8) -90.6254 estimate D2E/DX2 ! ! D64 D(4,3,7,9) 147.4951 estimate D2E/DX2 ! ! D65 D(16,3,7,6) -93.2879 estimate D2E/DX2 ! ! D66 D(16,3,7,8) 149.647 estimate D2E/DX2 ! ! D67 D(16,3,7,9) 27.7675 estimate D2E/DX2 ! ! D68 D(2,3,16,1) 3.9836 estimate D2E/DX2 ! ! D69 D(4,3,16,1) 125.8614 estimate D2E/DX2 ! ! D70 D(7,3,16,1) -115.5729 estimate D2E/DX2 ! ! D71 D(3,4,5,6) -22.6029 estimate D2E/DX2 ! ! D72 D(3,4,5,12) 94.0053 estimate D2E/DX2 ! ! D73 D(3,4,5,13) -145.4124 estimate D2E/DX2 ! ! D74 D(14,4,5,6) 92.9629 estimate D2E/DX2 ! ! D75 D(14,4,5,12) -150.4288 estimate D2E/DX2 ! ! D76 D(14,4,5,13) -29.8465 estimate D2E/DX2 ! ! D77 D(15,4,5,6) -145.4244 estimate D2E/DX2 ! ! D78 D(15,4,5,12) -28.8161 estimate D2E/DX2 ! ! D79 D(15,4,5,13) 91.7662 estimate D2E/DX2 ! ! D80 D(4,5,6,7) 39.2509 estimate D2E/DX2 ! ! D81 D(4,5,6,10) 161.1713 estimate D2E/DX2 ! ! D82 D(4,5,6,11) -77.4998 estimate D2E/DX2 ! ! D83 D(12,5,6,7) -77.7287 estimate D2E/DX2 ! ! D84 D(12,5,6,10) 44.1917 estimate D2E/DX2 ! ! D85 D(12,5,6,11) 165.5206 estimate D2E/DX2 ! ! D86 D(13,5,6,7) 162.1276 estimate D2E/DX2 ! ! D87 D(13,5,6,10) -75.952 estimate D2E/DX2 ! ! D88 D(13,5,6,11) 45.3768 estimate D2E/DX2 ! ! D89 D(5,6,7,3) -39.9737 estimate D2E/DX2 ! ! D90 D(5,6,7,8) 77.1318 estimate D2E/DX2 ! ! D91 D(5,6,7,9) -160.3188 estimate D2E/DX2 ! ! D92 D(10,6,7,3) -161.9686 estimate D2E/DX2 ! ! D93 D(10,6,7,8) -44.8631 estimate D2E/DX2 ! ! D94 D(10,6,7,9) 77.6863 estimate D2E/DX2 ! ! D95 D(11,6,7,3) 76.7297 estimate D2E/DX2 ! ! D96 D(11,6,7,8) -166.1648 estimate D2E/DX2 ! ! D97 D(11,6,7,9) -43.6155 estimate D2E/DX2 ! ! D98 D(1,19,20,21) -170.9174 estimate D2E/DX2 ! ! D99 D(1,19,20,29) 8.5024 estimate D2E/DX2 ! ! D100 D(24,19,20,21) -0.7731 estimate D2E/DX2 ! ! D101 D(24,19,20,29) 178.6467 estimate D2E/DX2 ! ! D102 D(1,19,24,23) 171.0634 estimate D2E/DX2 ! ! D103 D(1,19,24,25) -8.1505 estimate D2E/DX2 ! ! D104 D(20,19,24,23) 0.784 estimate D2E/DX2 ! ! D105 D(20,19,24,25) -178.4299 estimate D2E/DX2 ! ! D106 D(19,20,21,22) 0.2187 estimate D2E/DX2 ! ! D107 D(19,20,21,28) 179.8829 estimate D2E/DX2 ! ! D108 D(29,20,21,22) -179.2013 estimate D2E/DX2 ! ! D109 D(29,20,21,28) 0.4629 estimate D2E/DX2 ! ! D110 D(20,21,22,23) 0.3357 estimate D2E/DX2 ! ! D111 D(20,21,22,27) 179.7745 estimate D2E/DX2 ! ! D112 D(28,21,22,23) -179.3285 estimate D2E/DX2 ! ! D113 D(28,21,22,27) 0.1102 estimate D2E/DX2 ! ! D114 D(21,22,23,24) -0.3253 estimate D2E/DX2 ! ! D115 D(21,22,23,26) 179.2233 estimate D2E/DX2 ! ! D116 D(27,22,23,24) -179.7641 estimate D2E/DX2 ! ! D117 D(27,22,23,26) -0.2156 estimate D2E/DX2 ! ! D118 D(22,23,24,19) -0.2401 estimate D2E/DX2 ! ! D119 D(22,23,24,25) 178.9699 estimate D2E/DX2 ! ! D120 D(26,23,24,19) -179.7886 estimate D2E/DX2 ! ! D121 D(26,23,24,25) -0.5786 estimate D2E/DX2 ! ! D122 D(1,30,31,32) 158.3506 estimate D2E/DX2 ! ! D123 D(1,30,31,40) -21.6049 estimate D2E/DX2 ! ! D124 D(35,30,31,32) -0.5503 estimate D2E/DX2 ! ! D125 D(35,30,31,40) 179.4941 estimate D2E/DX2 ! ! D126 D(1,30,35,34) -158.9887 estimate D2E/DX2 ! ! D127 D(1,30,35,36) 20.622 estimate D2E/DX2 ! ! D128 D(31,30,35,34) 0.576 estimate D2E/DX2 ! ! D129 D(31,30,35,36) -179.8133 estimate D2E/DX2 ! ! D130 D(30,31,32,33) 0.2145 estimate D2E/DX2 ! ! D131 D(30,31,32,39) -179.8969 estimate D2E/DX2 ! ! D132 D(40,31,32,33) -179.83 estimate D2E/DX2 ! ! D133 D(40,31,32,39) 0.0587 estimate D2E/DX2 ! ! D134 D(31,32,33,34) 0.1051 estimate D2E/DX2 ! ! D135 D(31,32,33,38) 179.9673 estimate D2E/DX2 ! ! D136 D(39,32,33,34) -179.7836 estimate D2E/DX2 ! ! D137 D(39,32,33,38) 0.0785 estimate D2E/DX2 ! ! D138 D(32,33,34,35) -0.0805 estimate D2E/DX2 ! ! D139 D(32,33,34,37) 179.9293 estimate D2E/DX2 ! ! D140 D(38,33,34,35) -179.9427 estimate D2E/DX2 ! ! D141 D(38,33,34,37) 0.0671 estimate D2E/DX2 ! ! D142 D(33,34,35,30) -0.2646 estimate D2E/DX2 ! ! D143 D(33,34,35,36) -179.8704 estimate D2E/DX2 ! ! D144 D(37,34,35,30) 179.7256 estimate D2E/DX2 ! ! D145 D(37,34,35,36) 0.1198 estimate D2E/DX2 ! ! D146 D(1,41,42,43) -159.8799 estimate D2E/DX2 ! ! D147 D(1,41,42,51) 20.4132 estimate D2E/DX2 ! ! D148 D(46,41,42,43) 0.2387 estimate D2E/DX2 ! ! D149 D(46,41,42,51) -179.4682 estimate D2E/DX2 ! ! D150 D(1,41,46,45) 160.8155 estimate D2E/DX2 ! ! D151 D(1,41,46,47) -18.5336 estimate D2E/DX2 ! ! D152 D(42,41,46,45) -0.2975 estimate D2E/DX2 ! ! D153 D(42,41,46,47) -179.6467 estimate D2E/DX2 ! ! D154 D(41,42,43,44) -0.0351 estimate D2E/DX2 ! ! D155 D(41,42,43,50) -179.9774 estimate D2E/DX2 ! ! D156 D(51,42,43,44) 179.6731 estimate D2E/DX2 ! ! D157 D(51,42,43,50) -0.2691 estimate D2E/DX2 ! ! D158 D(42,43,44,45) -0.1143 estimate D2E/DX2 ! ! D159 D(42,43,44,49) 179.9073 estimate D2E/DX2 ! ! D160 D(50,43,44,45) 179.828 estimate D2E/DX2 ! ! D161 D(50,43,44,49) -0.1504 estimate D2E/DX2 ! ! D162 D(43,44,45,46) 0.0567 estimate D2E/DX2 ! ! D163 D(43,44,45,48) 179.8573 estimate D2E/DX2 ! ! D164 D(49,44,45,46) -179.9649 estimate D2E/DX2 ! ! D165 D(49,44,45,48) -0.1643 estimate D2E/DX2 ! ! D166 D(44,45,46,41) 0.1516 estimate D2E/DX2 ! ! D167 D(44,45,46,47) 179.4932 estimate D2E/DX2 ! ! D168 D(48,45,46,41) -179.6489 estimate D2E/DX2 ! ! D169 D(48,45,46,47) -0.3073 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 306 maximum allowed number of steps= 306. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C24H25OP Framework group C1[X(C24H25OP)] Deg. of freedom 147 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 0.151691 0.019302 -0.352159 2 6 0 -1.253980 0.410580 -1.490186 3 6 0 -2.335275 -0.208786 -0.605600 4 6 0 -3.146424 -1.386120 -1.146107 5 6 0 -4.589549 -1.111895 -0.693417 6 6 0 -4.443308 -0.173261 0.512732 7 6 0 -3.298175 0.754164 0.087414 8 1 0 -3.670702 1.513799 -0.639483 9 1 0 -2.817321 1.270849 0.949904 10 1 0 -5.383221 0.380059 0.749627 11 1 0 -4.138841 -0.760957 1.412057 12 1 0 -5.139320 -0.577076 -1.504703 13 1 0 -5.150730 -2.044702 -0.447941 14 1 0 -2.753229 -2.311492 -0.665546 15 1 0 -3.077559 -1.493564 -2.253587 16 8 0 -1.320098 -0.697333 0.390905 17 1 0 -1.122478 -0.123871 -2.457326 18 1 0 -1.434698 1.494057 -1.669500 19 6 0 0.698073 1.771233 -0.546101 20 6 0 0.153227 2.748542 0.198031 21 6 0 0.417166 4.037158 -0.067056 22 6 0 1.228524 4.359712 -1.086098 23 6 0 1.767979 3.390235 -1.841150 24 6 0 1.499791 2.103470 -1.570833 25 1 0 1.929083 1.309018 -2.201127 26 1 0 2.425733 3.651524 -2.688366 27 1 0 1.444230 5.419356 -1.308479 28 1 0 -0.037394 4.831939 0.549495 29 1 0 -0.524243 2.489937 1.027841 30 6 0 1.228486 -1.272377 -1.092631 31 6 0 2.561439 -1.213961 -0.944942 32 6 0 3.314234 -2.316330 -1.083240 33 6 0 2.735657 -3.491219 -1.376275 34 6 0 1.404275 -3.557604 -1.531991 35 6 0 0.659406 -2.450257 -1.392375 36 1 0 -0.433506 -2.498108 -1.516679 37 1 0 0.923426 -4.521110 -1.774194 38 1 0 3.352594 -4.399538 -1.491140 39 1 0 4.409532 -2.256842 -0.957878 40 1 0 3.041698 -0.252185 -0.707269 41 6 0 0.491904 0.097170 1.453955 42 6 0 1.713050 0.392510 1.928571 43 6 0 2.055792 0.063409 3.183848 44 6 0 1.175445 -0.565741 3.977489 45 6 0 -0.047961 -0.862091 3.512614 46 6 0 -0.383033 -0.528600 2.256961 47 1 0 -1.383028 -0.776603 1.866730 48 1 0 -0.775165 -1.381639 4.160464 49 1 0 1.456962 -0.838161 5.009509 50 1 0 3.062106 0.311205 3.564110 51 1 0 2.441047 0.913588 1.286955 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2107614 0.1964058 0.1657051 Standard basis: 6-31G(d) (6D, 7F) There are 444 symmetry adapted cartesian basis functions of A symmetry. There are 444 symmetry adapted basis functions of A symmetry. 444 basis functions, 852 primitive gaussians, 444 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2590.5222649315 Hartrees. NAtoms= 51 NActive= 51 NUniq= 51 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= 444 RedAO= T EigKep= 3.14D-04 NBF= 444 NBsUse= 444 1.00D-06 EigRej= -1.00D+00 NBFU= 444 ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1345.97796451 A.U. after 14 cycles NFock= 14 Conv=0.71D-08 -V/T= 2.0060 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.15661 -19.09283 -10.22016 -10.19915 -10.19445 Alpha occ. eigenvalues -- -10.19381 -10.19329 -10.19082 -10.19068 -10.17864 Alpha occ. eigenvalues -- -10.17784 -10.17607 -10.17512 -10.17459 -10.17428 Alpha occ. eigenvalues -- -10.17282 -10.17179 -10.17149 -10.16482 -10.16254 Alpha occ. eigenvalues -- -10.15949 -10.15910 -10.15821 -10.14908 -10.14232 Alpha occ. eigenvalues -- -10.12770 -6.60947 -4.77373 -4.77257 -4.76984 Alpha occ. eigenvalues -- -0.98181 -0.89555 -0.87554 -0.85596 -0.82308 Alpha occ. eigenvalues -- -0.78641 -0.76947 -0.76134 -0.75110 -0.74226 Alpha occ. eigenvalues -- -0.73198 -0.71472 -0.70458 -0.67618 -0.62911 Alpha occ. eigenvalues -- -0.62242 -0.60881 -0.60194 -0.59115 -0.58470 Alpha occ. eigenvalues -- -0.56356 -0.56055 -0.53396 -0.52375 -0.50785 Alpha occ. eigenvalues -- -0.50514 -0.47799 -0.47315 -0.47017 -0.45871 Alpha occ. eigenvalues -- -0.44990 -0.44619 -0.43859 -0.43520 -0.42778 Alpha occ. eigenvalues -- -0.42356 -0.42163 -0.41663 -0.41373 -0.41040 Alpha occ. eigenvalues -- -0.40416 -0.39842 -0.39164 -0.37624 -0.36936 Alpha occ. eigenvalues -- -0.36084 -0.35632 -0.35179 -0.34568 -0.33559 Alpha occ. eigenvalues -- -0.33443 -0.33053 -0.32793 -0.32501 -0.31918 Alpha occ. eigenvalues -- -0.31488 -0.31194 -0.27608 -0.27292 -0.26976 Alpha occ. eigenvalues -- -0.25480 -0.24836 -0.23686 -0.23146 -0.22265 Alpha occ. eigenvalues -- -0.18909 Alpha virt. eigenvalues -- -0.02628 -0.00390 0.00847 0.01215 0.02009 Alpha virt. eigenvalues -- 0.03356 0.06449 0.06754 0.08208 0.09277 Alpha virt. eigenvalues -- 0.10135 0.10138 0.10958 0.11725 0.12659 Alpha virt. eigenvalues -- 0.13185 0.13415 0.14133 0.14661 0.15285 Alpha virt. eigenvalues -- 0.15605 0.16682 0.17104 0.17505 0.17939 Alpha virt. eigenvalues -- 0.18032 0.18392 0.18506 0.19103 0.19575 Alpha virt. eigenvalues -- 0.19741 0.19952 0.20731 0.21052 0.21909 Alpha virt. eigenvalues -- 0.22184 0.23135 0.24477 0.24901 0.25988 Alpha virt. eigenvalues -- 0.27517 0.27911 0.28396 0.30537 0.30722 Alpha virt. eigenvalues -- 0.31768 0.32499 0.32685 0.33304 0.34105 Alpha virt. eigenvalues -- 0.34207 0.35056 0.35699 0.36186 0.36261 Alpha virt. eigenvalues -- 0.37560 0.39447 0.40542 0.43001 0.45325 Alpha virt. eigenvalues -- 0.48297 0.50150 0.51282 0.52512 0.52851 Alpha virt. eigenvalues -- 0.53595 0.53979 0.54424 0.54733 0.54891 Alpha virt. eigenvalues -- 0.55740 0.55980 0.56763 0.57286 0.57775 Alpha virt. eigenvalues -- 0.58438 0.59007 0.59734 0.59988 0.60210 Alpha virt. eigenvalues -- 0.60513 0.60746 0.61007 0.61456 0.61641 Alpha virt. eigenvalues -- 0.62102 0.62211 0.62399 0.62794 0.63025 Alpha virt. eigenvalues -- 0.63303 0.63593 0.64083 0.64387 0.64789 Alpha virt. eigenvalues -- 0.65414 0.66041 0.66130 0.66540 0.67323 Alpha virt. eigenvalues -- 0.67663 0.68074 0.68938 0.70497 0.70894 Alpha virt. eigenvalues -- 0.73122 0.74123 0.74428 0.74687 0.75763 Alpha virt. eigenvalues -- 0.77108 0.78902 0.79727 0.80185 0.80502 Alpha virt. eigenvalues -- 0.81522 0.82034 0.82746 0.82947 0.83422 Alpha virt. eigenvalues -- 0.83478 0.83956 0.84650 0.84981 0.85491 Alpha virt. eigenvalues -- 0.85819 0.86401 0.86545 0.87463 0.87853 Alpha virt. eigenvalues -- 0.88375 0.88749 0.89698 0.90321 0.90488 Alpha virt. eigenvalues -- 0.91006 0.91318 0.92187 0.92950 0.93841 Alpha virt. eigenvalues -- 0.94306 0.94655 0.95317 0.96290 0.97321 Alpha virt. eigenvalues -- 0.97694 0.98574 0.99311 1.00075 1.00215 Alpha virt. eigenvalues -- 1.00579 1.01825 1.02806 1.03944 1.04626 Alpha virt. eigenvalues -- 1.05413 1.07375 1.08055 1.08889 1.10027 Alpha virt. eigenvalues -- 1.11327 1.13063 1.14433 1.15485 1.15877 Alpha virt. eigenvalues -- 1.16237 1.16829 1.19369 1.19805 1.20674 Alpha virt. eigenvalues -- 1.21537 1.22859 1.23462 1.24915 1.25293 Alpha virt. eigenvalues -- 1.25898 1.27717 1.29699 1.31133 1.33974 Alpha virt. eigenvalues -- 1.34228 1.34772 1.37686 1.39423 1.39836 Alpha virt. eigenvalues -- 1.41184 1.43065 1.44259 1.45780 1.46186 Alpha virt. eigenvalues -- 1.46412 1.47393 1.48553 1.49139 1.49996 Alpha virt. eigenvalues -- 1.50437 1.50908 1.51805 1.51975 1.52958 Alpha virt. eigenvalues -- 1.53551 1.55140 1.55475 1.55967 1.57769 Alpha virt. eigenvalues -- 1.58430 1.60995 1.63489 1.66665 1.70449 Alpha virt. eigenvalues -- 1.71169 1.74156 1.75208 1.76785 1.76944 Alpha virt. eigenvalues -- 1.77912 1.81859 1.82386 1.83494 1.84812 Alpha virt. eigenvalues -- 1.86891 1.87193 1.88718 1.88987 1.89181 Alpha virt. eigenvalues -- 1.90276 1.91235 1.92059 1.92595 1.93945 Alpha virt. eigenvalues -- 1.95479 1.96851 1.97965 1.98261 1.99721 Alpha virt. eigenvalues -- 2.00160 2.01079 2.01463 2.02736 2.03542 Alpha virt. eigenvalues -- 2.04530 2.04929 2.06765 2.09014 2.10928 Alpha virt. eigenvalues -- 2.12150 2.14533 2.16164 2.16489 2.17901 Alpha virt. eigenvalues -- 2.18553 2.19054 2.20097 2.20794 2.21236 Alpha virt. eigenvalues -- 2.21964 2.22157 2.22577 2.23515 2.23906 Alpha virt. eigenvalues -- 2.24638 2.25384 2.25649 2.25807 2.26625 Alpha virt. eigenvalues -- 2.27018 2.29374 2.29765 2.31138 2.34359 Alpha virt. eigenvalues -- 2.34792 2.35826 2.37009 2.37552 2.38495 Alpha virt. eigenvalues -- 2.38798 2.40672 2.41199 2.43022 2.43151 Alpha virt. eigenvalues -- 2.44546 2.44666 2.47217 2.49110 2.53425 Alpha virt. eigenvalues -- 2.56968 2.58278 2.59215 2.59881 2.60773 Alpha virt. eigenvalues -- 2.63482 2.64070 2.66025 2.67935 2.69391 Alpha virt. eigenvalues -- 2.75014 2.76658 2.77042 2.77903 2.78611 Alpha virt. eigenvalues -- 2.78925 2.79996 2.80053 2.81158 2.81999 Alpha virt. eigenvalues -- 2.82538 2.82901 2.83750 2.84183 2.85792 Alpha virt. eigenvalues -- 2.85914 2.87605 2.88357 2.89208 2.90115 Alpha virt. eigenvalues -- 3.07551 3.10762 3.12576 3.16450 3.50066 Alpha virt. eigenvalues -- 3.54207 3.56736 3.71119 4.11217 4.11914 Alpha virt. eigenvalues -- 4.13676 4.13790 4.14483 4.15370 4.16649 Alpha virt. eigenvalues -- 4.23067 4.24723 4.26469 4.28986 4.29363 Alpha virt. eigenvalues -- 4.32718 4.34885 4.37653 4.42158 4.44730 Alpha virt. eigenvalues -- 4.45930 4.49746 4.58025 4.64390 4.70306 Alpha virt. eigenvalues -- 4.74835 4.78993 4.89757 Condensed to atoms (all electrons): Mulliken charges: 1 1 P 0.913970 2 C -0.555505 3 C 0.371953 4 C -0.303505 5 C -0.273448 6 C -0.272546 7 C -0.289255 8 H 0.129845 9 H 0.151953 10 H 0.128576 11 H 0.143974 12 H 0.129396 13 H 0.131398 14 H 0.156983 15 H 0.128729 16 O -0.685968 17 H 0.147825 18 H 0.165235 19 C -0.069157 20 C -0.175839 21 C -0.114046 22 C -0.132593 23 C -0.115222 24 C -0.191246 25 H 0.117904 26 H 0.118433 27 H 0.120485 28 H 0.123411 29 H 0.140074 30 C -0.030941 31 C -0.158654 32 C -0.123071 33 C -0.121681 34 C -0.124169 35 C -0.161067 36 H 0.156757 37 H 0.134730 38 H 0.134624 39 H 0.134254 40 H 0.145457 41 C -0.127666 42 C -0.165378 43 C -0.122294 44 C -0.121094 45 C -0.149427 46 C -0.118142 47 H 0.233740 48 H 0.105755 49 H 0.109125 50 H 0.108694 51 H 0.118631 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.913970 2 C -0.242445 3 C 0.371953 4 C -0.017792 5 C -0.012654 6 C 0.000003 7 C -0.007458 16 O -0.685968 19 C -0.069157 20 C -0.035765 21 C 0.009365 22 C -0.012108 23 C 0.003212 24 C -0.073341 30 C -0.030941 31 C -0.013196 32 C 0.011183 33 C 0.012943 34 C 0.010561 35 C -0.004310 41 C -0.127666 42 C -0.046746 43 C -0.013599 44 C -0.011969 45 C -0.043671 46 C 0.115598 Electronic spatial extent (au): = 8330.4338 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7213 Y= -0.6920 Z= -2.2119 Tot= 2.4273 Quadrupole moment (field-independent basis, Debye-Ang): XX= -149.7370 YY= -149.6601 ZZ= -159.7478 XY= -3.2604 XZ= -1.9196 YZ= 2.6576 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.3113 YY= 3.3882 ZZ= -6.6995 XY= -3.2604 XZ= -1.9196 YZ= 2.6576 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.2105 YYY= -11.7610 ZZZ= 10.1060 XYY= 11.3098 XXY= -14.2422 XXZ= -5.8781 XZZ= -1.0318 YZZ= -6.4901 YYZ= -18.7561 XYZ= 0.0044 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4542.1692 YYYY= -3729.9312 ZZZZ= -2773.3135 XXXY= -80.1300 XXXZ= -19.6064 YYYX= -42.1738 YYYZ= 61.4462 ZZZX= 24.2500 ZZZY= -55.5355 XXYY= -1401.6312 XXZZ= -1226.5221 YYZZ= -1143.1553 XXYZ= 1.8583 YYXZ= -68.1727 ZZXY= 25.9893 N-N= 2.590522264931D+03 E-N=-8.323917488030D+03 KE= 1.337944015982D+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 0.039142898 0.054950235 0.015992609 2 6 -0.009488802 -0.011497976 0.043231559 3 6 -0.025790091 -0.010338174 -0.040984437 4 6 0.004057628 -0.013210140 0.003566799 5 6 0.010710877 -0.005852629 0.014159219 6 6 0.012654177 0.008966191 0.002189152 7 6 0.003824583 0.008024038 0.000809132 8 1 0.005042441 -0.002330880 -0.008664958 9 1 -0.003349445 -0.007940723 0.010809243 10 1 -0.003386963 -0.008424905 -0.009035261 11 1 -0.005523246 0.003050468 0.009737840 12 1 0.006031553 -0.002559277 -0.009047990 13 1 -0.010568412 0.007128475 0.001708954 14 1 -0.005989355 0.004859934 0.010003870 15 1 0.007530192 0.005066112 -0.008092233 16 8 -0.026035083 -0.066973857 0.121613753 17 1 0.001624725 0.010041546 0.003095221 18 1 -0.001332902 -0.014158701 -0.005503485 19 6 0.002693356 -0.052198210 -0.020877118 20 6 0.068153941 0.016229320 -0.005041558 21 6 0.022606480 0.063822817 0.008918943 22 6 -0.049386264 0.051064013 0.012500727 23 6 -0.070544068 -0.014265723 0.004853928 24 6 -0.025642840 -0.057641393 -0.006177652 25 1 -0.000308697 0.007508119 0.001110436 26 1 0.008790184 0.002301911 -0.001121426 27 1 0.006453498 -0.007083346 -0.001973010 28 1 -0.002566021 -0.009139356 -0.001321977 29 1 -0.008201244 -0.000832928 -0.001272649 30 6 0.014401396 0.060327281 0.021256430 31 6 -0.042084632 0.055819009 -0.024158488 32 6 -0.044514435 -0.002311739 -0.054296907 33 6 -0.004252117 -0.059006499 -0.037549774 34 6 0.032283435 -0.057406882 0.022294340 35 6 0.041650003 -0.002408562 0.062501906 36 1 -0.002184437 -0.001699529 -0.009252259 37 1 -0.005118352 0.008488237 -0.002133052 38 1 0.001380715 0.008769240 0.004842370 39 1 0.005648471 0.000865742 0.008534617 40 1 0.005771196 -0.007418904 0.000068707 41 6 -0.034594744 -0.032901402 0.014886796 42 6 -0.065716148 0.008332988 -0.009010592 43 6 -0.034560344 0.020595037 -0.060317947 44 6 0.040995116 0.011811602 -0.060007967 45 6 0.060695530 0.002183411 -0.005494038 46 6 0.074891418 0.012573346 0.012661574 47 1 0.007119277 0.018629332 -0.043554053 48 1 -0.008983535 0.001297642 0.000169281 49 1 -0.005498180 -0.001907774 0.006279131 50 1 0.004068238 -0.001903294 0.007834892 51 1 0.007399028 -0.001293243 -0.000742599 ------------------------------------------------------------------- Cartesian Forces: Max 0.121613753 RMS 0.027979977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.198488867 RMS 0.026646449 Search for a local minimum. Step number 1 out of a maximum of 306 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00373 0.00477 0.00515 0.00564 0.00641 Eigenvalues --- 0.00669 0.01809 0.02006 0.02022 0.02075 Eigenvalues --- 0.02162 0.02209 0.02840 0.02846 0.02847 Eigenvalues --- 0.02849 0.02851 0.02853 0.02854 0.02854 Eigenvalues --- 0.02855 0.02855 0.02855 0.02855 0.02856 Eigenvalues --- 0.02856 0.02856 0.02856 0.02857 0.02857 Eigenvalues --- 0.02857 0.02857 0.02857 0.02858 0.02858 Eigenvalues --- 0.02859 0.03699 0.03791 0.03878 0.04319 Eigenvalues --- 0.04446 0.04638 0.04979 0.05106 0.05254 Eigenvalues --- 0.05417 0.05712 0.05861 0.06159 0.06659 Eigenvalues --- 0.06715 0.06756 0.06975 0.07024 0.08329 Eigenvalues --- 0.08450 0.09282 0.10395 0.10738 0.11058 Eigenvalues --- 0.11666 0.12974 0.13788 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 0.18418 0.20494 Eigenvalues --- 0.20920 0.22000 0.22000 0.22000 0.22000 Eigenvalues --- 0.22000 0.22000 0.22753 0.22845 0.22847 Eigenvalues --- 0.23235 0.23326 0.23375 0.23496 0.23672 Eigenvalues --- 0.24396 0.24636 0.26274 0.27113 0.27852 Eigenvalues --- 0.28012 0.29209 0.29381 0.30261 0.31908 Eigenvalues --- 0.31926 0.31961 0.31980 0.32031 0.32096 Eigenvalues --- 0.32130 0.32140 0.32286 0.32307 0.33238 Eigenvalues --- 0.33242 0.33243 0.33250 0.33251 0.33258 Eigenvalues --- 0.33261 0.33262 0.33273 0.33461 0.33493 Eigenvalues --- 0.33523 0.33546 0.33572 0.33574 0.50095 Eigenvalues --- 0.50106 0.50115 0.50190 0.50192 0.50285 Eigenvalues --- 0.56492 0.56609 0.56654 0.56698 0.56719 Eigenvalues --- 0.56746 0.56753 0.56753 0.56768 0.56778 Eigenvalues --- 0.56790 0.56802 RFO step: Lambda=-3.59591865D-01 EMin= 3.73257029D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.441 Iteration 1 RMS(Cart)= 0.14707922 RMS(Int)= 0.00453110 Iteration 2 RMS(Cart)= 0.01843267 RMS(Int)= 0.00024572 Iteration 3 RMS(Cart)= 0.00018764 RMS(Int)= 0.00023669 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00023669 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.49682 0.04266 0.00000 0.03457 0.03492 3.53174 R2 3.39724 0.01684 0.00000 0.01425 0.01461 3.41185 R3 3.48725 0.03115 0.00000 0.02339 0.02339 3.51064 R4 3.47228 -0.00178 0.00000 -0.00133 -0.00133 3.47095 R5 3.47620 0.14095 0.00000 0.10513 0.10513 3.58133 R6 2.88783 -0.01559 0.00000 -0.01324 -0.01367 2.87416 R7 2.10286 -0.00803 0.00000 -0.00519 -0.00519 2.09766 R8 2.10324 -0.01316 0.00000 -0.00851 -0.00851 2.09472 R9 2.88839 0.01227 0.00000 0.00856 0.00858 2.89697 R10 2.88746 0.00650 0.00000 0.00453 0.00456 2.89202 R11 2.84232 -0.02580 0.00000 -0.01911 -0.01955 2.82277 R12 2.90474 0.00711 0.00000 0.00485 0.00483 2.90957 R13 2.10588 -0.01233 0.00000 -0.00799 -0.00799 2.09789 R14 2.10668 -0.01196 0.00000 -0.00776 -0.00776 2.09892 R15 2.90134 0.00204 0.00000 0.00105 0.00103 2.90237 R16 2.10979 -0.01088 0.00000 -0.00707 -0.00707 2.10271 R17 2.10881 -0.01260 0.00000 -0.00819 -0.00819 2.10063 R18 2.89834 0.00424 0.00000 0.00278 0.00277 2.90111 R19 2.10916 -0.01251 0.00000 -0.00813 -0.00813 2.10103 R20 2.11013 -0.01144 0.00000 -0.00744 -0.00744 2.10269 R21 2.10787 -0.01021 0.00000 -0.00663 -0.00663 2.10124 R22 2.10607 -0.01333 0.00000 -0.00864 -0.00864 2.09743 R23 2.53936 0.06199 0.00000 0.02969 0.02970 2.56906 R24 2.53759 0.06999 0.00000 0.03350 0.03351 2.57110 R25 2.53566 0.06053 0.00000 0.02875 0.02875 2.56441 R26 2.08250 -0.00812 0.00000 -0.00516 -0.00516 2.07733 R27 2.53589 0.06186 0.00000 0.02934 0.02934 2.56523 R28 2.08593 -0.00957 0.00000 -0.00611 -0.00611 2.07983 R29 2.53604 0.05848 0.00000 0.02780 0.02779 2.56383 R30 2.08627 -0.00978 0.00000 -0.00624 -0.00624 2.08003 R31 2.53587 0.06254 0.00000 0.02983 0.02983 2.56570 R32 2.08615 -0.00914 0.00000 -0.00583 -0.00583 2.08032 R33 2.08103 -0.00712 0.00000 -0.00452 -0.00452 2.07651 R34 2.53673 0.06815 0.00000 0.03258 0.03258 2.56932 R35 2.53611 0.06700 0.00000 0.03200 0.03201 2.56812 R36 2.53607 0.05830 0.00000 0.02777 0.02777 2.56384 R37 2.08054 -0.00900 0.00000 -0.00572 -0.00572 2.07483 R38 2.53603 0.06088 0.00000 0.02889 0.02889 2.56492 R39 2.08636 -0.01025 0.00000 -0.00654 -0.00654 2.07982 R40 2.53620 0.06072 0.00000 0.02882 0.02881 2.56501 R41 2.08629 -0.01007 0.00000 -0.00643 -0.00643 2.07986 R42 2.53571 0.05861 0.00000 0.02790 0.02790 2.56361 R43 2.08575 -0.01011 0.00000 -0.00645 -0.00645 2.07930 R44 2.08059 -0.00886 0.00000 -0.00563 -0.00563 2.07496 R45 2.53793 0.08455 0.00000 0.04100 0.04104 2.57897 R46 2.53669 0.12132 0.00000 0.05890 0.05893 2.59562 R47 2.53639 0.05723 0.00000 0.02684 0.02685 2.56324 R48 2.08142 -0.00743 0.00000 -0.00472 -0.00472 2.07670 R49 2.53583 0.04264 0.00000 0.01922 0.01919 2.55502 R50 2.08613 -0.00903 0.00000 -0.00576 -0.00576 2.08037 R51 2.53579 0.04767 0.00000 0.02204 0.02200 2.55779 R52 2.08601 -0.00848 0.00000 -0.00541 -0.00541 2.08061 R53 2.53544 0.07092 0.00000 0.03418 0.03416 2.56961 R54 2.08596 -0.00903 0.00000 -0.00576 -0.00576 2.08020 R55 2.08194 -0.03882 0.00000 -0.02468 -0.02468 2.05726 A1 1.28344 -0.02589 0.00000 -0.02178 -0.02208 1.26136 A2 1.53032 0.02984 0.00000 0.02245 0.02288 1.55320 A3 1.92408 -0.02560 0.00000 -0.02297 -0.02321 1.90087 A4 2.39702 0.08200 0.00000 0.07492 0.07523 2.47224 A5 2.29733 0.02975 0.00000 0.02739 0.02735 2.32468 A6 1.94563 -0.01964 0.00000 -0.01658 -0.01650 1.92912 A7 1.33097 0.09855 0.00000 0.09054 0.09003 1.42100 A8 2.03926 -0.01141 0.00000 -0.01215 -0.01265 2.02661 A9 1.57904 -0.02538 0.00000 -0.02140 -0.02200 1.55704 A10 1.89341 -0.04502 0.00000 -0.03968 -0.04020 1.85321 A11 1.66675 0.00650 0.00000 0.00681 0.00696 1.67371 A12 1.92110 0.00820 0.00000 0.00670 0.00664 1.92774 A13 2.01338 -0.01031 0.00000 -0.00864 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-0.01209 -0.01172 2.79504 D151 -0.32347 -0.01838 0.00000 -0.01313 -0.01270 -0.33617 D152 -0.00519 -0.00254 0.00000 -0.00263 -0.00298 -0.00817 D153 -3.13543 -0.00141 0.00000 -0.00367 -0.00396 -3.13938 D154 -0.00061 -0.00773 0.00000 -0.00607 -0.00632 -0.00694 D155 -3.14120 -0.00159 0.00000 -0.00141 -0.00158 3.14041 D156 3.13589 -0.01252 0.00000 -0.00961 -0.00979 3.12609 D157 -0.00470 -0.00639 0.00000 -0.00494 -0.00505 -0.00975 D158 -0.00199 0.00054 0.00000 -0.00013 -0.00026 -0.00226 D159 3.13997 0.00325 0.00000 0.00255 0.00255 -3.14066 D160 3.13859 -0.00559 0.00000 -0.00479 -0.00501 3.13359 D161 -0.00262 -0.00288 0.00000 -0.00212 -0.00219 -0.00481 D162 0.00099 0.00538 0.00000 0.00476 0.00485 0.00584 D163 3.13910 0.00144 0.00000 0.00219 0.00235 3.14145 D164 -3.14098 0.00267 0.00000 0.00209 0.00202 -3.13896 D165 -0.00287 -0.00127 0.00000 -0.00048 -0.00048 -0.00335 D166 0.00265 -0.00427 0.00000 -0.00329 -0.00310 -0.00045 D167 3.13275 -0.00503 0.00000 -0.00193 -0.00183 3.13092 D168 -3.13546 -0.00033 0.00000 -0.00072 -0.00060 -3.13606 D169 -0.00536 -0.00109 0.00000 0.00064 0.00067 -0.00469 Item Value Threshold Converged? Maximum Force 0.198489 0.000450 NO RMS Force 0.026646 0.000300 NO Maximum Displacement 0.947103 0.001800 NO RMS Displacement 0.162464 0.001200 NO Predicted change in Energy=-1.445713D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C24H25OP Framework group C1[X(C24H25OP)] Deg. of freedom 147 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 0.027077 -0.003705 -0.336279 2 6 0 -1.476672 0.443588 -1.351914 3 6 0 -2.500222 -0.056802 -0.344337 4 6 0 -3.449847 -1.188636 -0.753343 5 6 0 -4.819098 -0.793243 -0.170743 6 6 0 -4.484262 0.170956 0.976902 7 6 0 -3.323245 0.995125 0.402773 8 1 0 -3.712377 1.753528 -0.311219 9 1 0 -2.724663 1.501546 1.188356 10 1 0 -5.350537 0.797400 1.282302 11 1 0 -4.134075 -0.404937 1.862229 12 1 0 -5.407695 -0.247632 -0.941445 13 1 0 -5.415729 -1.669437 0.163890 14 1 0 -3.078620 -2.121882 -0.280386 15 1 0 -3.502044 -1.336388 -1.852936 16 8 0 -1.431203 -0.586765 0.554336 17 1 0 -1.493506 -0.138386 -2.297008 18 1 0 -1.588521 1.525117 -1.567575 19 6 0 0.718351 1.686982 -0.675328 20 6 0 0.356175 2.747359 0.094500 21 6 0 0.710491 4.009756 -0.255275 22 6 0 1.430799 4.226196 -1.385323 23 6 0 1.788622 3.176223 -2.166483 24 6 0 1.430549 1.915509 -1.811854 25 1 0 1.707278 1.069302 -2.455907 26 1 0 2.362161 3.347369 -3.090414 27 1 0 1.715942 5.250084 -1.671494 28 1 0 0.409125 4.859523 0.375905 29 1 0 -0.237220 2.582278 1.005018 30 6 0 0.893738 -1.408156 -1.142539 31 6 0 2.252090 -1.463548 -1.162264 32 6 0 2.893029 -2.644361 -1.350888 33 6 0 2.177663 -3.784545 -1.525481 34 6 0 0.821156 -3.738321 -1.513457 35 6 0 0.186544 -2.554213 -1.324965 36 1 0 -0.910618 -2.512678 -1.312297 37 1 0 0.236870 -4.659748 -1.655872 38 1 0 2.695707 -4.743480 -1.678530 39 1 0 3.993051 -2.677366 -1.363755 40 1 0 2.837006 -0.544625 -1.024591 41 6 0 0.713331 0.098019 1.427331 42 6 0 2.058180 0.304467 1.533431 43 6 0 2.744862 0.043554 2.673709 44 6 0 2.095818 -0.431255 3.760615 45 6 0 0.759825 -0.638002 3.694200 46 6 0 0.076911 -0.378696 2.547299 47 1 0 -0.995245 -0.566475 2.527458 48 1 0 0.222737 -1.024471 4.573930 49 1 0 2.648149 -0.643909 4.689017 50 1 0 3.830111 0.223535 2.716058 51 1 0 2.607458 0.703687 0.669374 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2091596 0.1896695 0.1602886 Standard basis: 6-31G(d) (6D, 7F) There are 444 symmetry adapted cartesian basis functions of A symmetry. There are 444 symmetry adapted basis functions of A symmetry. 444 basis functions, 852 primitive gaussians, 444 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2560.2053420241 Hartrees. NAtoms= 51 NActive= 51 NUniq= 51 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= 444 RedAO= T EigKep= 3.56D-04 NBF= 444 NBsUse= 444 1.00D-06 EigRej= -1.00D+00 NBFU= 444 Initial guess from the checkpoint file: "/scratch/webmo-5066/610391/Gau-1195.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.996196 0.023034 -0.074176 0.039507 Ang= 10.00 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1346.06844654 A.U. after 13 cycles NFock= 13 Conv=0.69D-08 -V/T= 2.0070 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 0.052398536 0.048886646 0.020949923 2 6 -0.017962532 -0.010115428 0.038297041 3 6 -0.018957280 -0.004810804 -0.043275567 4 6 0.004127087 -0.010119524 0.003430503 5 6 0.007749754 -0.004909862 0.011412170 6 6 0.009959232 0.007123981 0.002236562 7 6 0.004275786 0.005405154 0.001469555 8 1 0.004198953 -0.001717570 -0.006718444 9 1 -0.003728629 -0.006525000 0.008216882 10 1 -0.002451115 -0.006516718 -0.007485542 11 1 -0.005105945 0.002414826 0.007616842 12 1 0.005242647 -0.002247706 -0.006968957 13 1 -0.008500457 0.005754408 0.001225192 14 1 -0.005094871 0.003837989 0.007905700 15 1 0.006248812 0.003920401 -0.006478694 16 8 0.002733297 -0.017024168 0.023674348 17 1 -0.000379223 0.008903522 0.002838133 18 1 -0.001868526 -0.011204744 -0.003847890 19 6 -0.002451629 -0.039760567 -0.012569447 20 6 0.049042392 0.011240184 -0.001474324 21 6 0.015925663 0.044919024 0.006630864 22 6 -0.034911219 0.036863521 0.007349881 23 6 -0.049760974 -0.009862992 0.001460243 24 6 -0.017243554 -0.040950378 -0.003916044 25 1 0.000055918 0.006438380 0.000961418 26 1 0.007565959 0.001714765 -0.000807832 27 1 0.005439476 -0.005927384 -0.001399847 28 1 -0.002104305 -0.007633497 -0.001114376 29 1 -0.006749300 -0.000710838 -0.001490744 30 6 0.011815976 0.043318684 0.010250079 31 6 -0.030344228 0.038358509 -0.017296177 32 6 -0.031411161 -0.002043566 -0.038496793 33 6 -0.002599148 -0.041871801 -0.026509328 34 6 0.020798714 -0.041097413 0.016680814 35 6 0.027829564 -0.001479363 0.046071675 36 1 -0.001390672 -0.001093296 -0.008305329 37 1 -0.004110165 0.007037519 -0.001844991 38 1 0.001212126 0.007258440 0.003913985 39 1 0.004429115 0.000671141 0.007150085 40 1 0.004826314 -0.007759931 0.000446973 41 6 -0.011465673 -0.031512813 0.006693291 42 6 -0.047459398 0.003924975 0.002009362 43 6 -0.033981423 0.011758476 -0.039242770 44 6 0.023322144 0.009589478 -0.047505030 45 6 0.046992088 0.004368679 -0.001360103 46 6 0.028545999 -0.003882676 0.032635120 47 1 -0.005367527 -0.000232464 -0.006061897 48 1 -0.007639818 0.000198488 0.001793026 49 1 -0.003325239 -0.002078371 0.006881922 50 1 0.004056868 -0.001349738 0.006350293 51 1 0.007571590 0.000531422 -0.002381757 ------------------------------------------------------------------- Cartesian Forces: Max 0.052398536 RMS 0.018998031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048175807 RMS 0.011389847 Search for a local minimum. Step number 2 out of a maximum of 306 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -9.05D-02 DEPred=-1.45D-01 R= 6.26D-01 TightC=F SS= 1.41D+00 RLast= 3.41D-01 DXNew= 5.0454D-01 1.0229D+00 Trust test= 6.26D-01 RLast= 3.41D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.23575453 RMS(Int)= 0.01398328 Iteration 2 RMS(Cart)= 0.09416722 RMS(Int)= 0.00253217 Iteration 3 RMS(Cart)= 0.00443996 RMS(Int)= 0.00146640 Iteration 4 RMS(Cart)= 0.00000961 RMS(Int)= 0.00146640 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00146640 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.53174 0.02102 0.06984 0.00000 0.07203 3.60377 R2 3.41185 -0.00103 0.02922 0.00000 0.03146 3.44331 R3 3.51064 0.02053 0.04677 0.00000 0.04677 3.55741 R4 3.47095 0.00133 -0.00265 0.00000 -0.00265 3.46829 R5 3.58133 0.02719 0.21025 0.00000 0.21025 3.79158 R6 2.87416 0.00612 -0.02733 0.00000 -0.03006 2.84410 R7 2.09766 -0.00639 -0.01039 0.00000 -0.01039 2.08727 R8 2.09472 -0.00978 -0.01703 0.00000 -0.01703 2.07769 R9 2.89697 0.00930 0.01715 0.00000 0.01729 2.91426 R10 2.89202 0.00386 0.00912 0.00000 0.00929 2.90131 R11 2.82277 -0.00858 -0.03909 0.00000 -0.04193 2.78084 R12 2.90957 0.00595 0.00967 0.00000 0.00957 2.91914 R13 2.09789 -0.00990 -0.01598 0.00000 -0.01598 2.08191 R14 2.09892 -0.00960 -0.01552 0.00000 -0.01552 2.08340 R15 2.90237 0.00259 0.00205 0.00000 0.00190 2.90427 R16 2.10271 -0.00871 -0.01415 0.00000 -0.01415 2.08856 R17 2.10063 -0.01009 -0.01637 0.00000 -0.01637 2.08426 R18 2.90111 0.00318 0.00554 0.00000 0.00547 2.90658 R19 2.10103 -0.00995 -0.01626 0.00000 -0.01626 2.08477 R20 2.10269 -0.00939 -0.01489 0.00000 -0.01489 2.08780 R21 2.10124 -0.00803 -0.01327 0.00000 -0.01327 2.08797 R22 2.09743 -0.01062 -0.01728 0.00000 -0.01728 2.08015 R23 2.56906 0.04292 0.05940 0.00000 0.05941 2.62847 R24 2.57110 0.04706 0.06701 0.00000 0.06704 2.63814 R25 2.56441 0.04139 0.05750 0.00000 0.05750 2.62191 R26 2.07733 -0.00673 -0.01033 0.00000 -0.01033 2.06701 R27 2.56523 0.04242 0.05867 0.00000 0.05865 2.62388 R28 2.07983 -0.00798 -0.01221 0.00000 -0.01221 2.06762 R29 2.56383 0.04061 0.05559 0.00000 0.05557 2.61940 R30 2.08003 -0.00816 -0.01248 0.00000 -0.01248 2.06755 R31 2.56570 0.04285 0.05966 0.00000 0.05967 2.62537 R32 2.08032 -0.00778 -0.01166 0.00000 -0.01166 2.06866 R33 2.07651 -0.00619 -0.00905 0.00000 -0.00905 2.06746 R34 2.56932 0.04787 0.06517 0.00000 0.06519 2.63451 R35 2.56812 0.04639 0.06402 0.00000 0.06404 2.63216 R36 2.56384 0.04027 0.05554 0.00000 0.05554 2.61937 R37 2.07483 -0.00886 -0.01143 0.00000 -0.01143 2.06340 R38 2.56492 0.04134 0.05778 0.00000 0.05775 2.62267 R39 2.07982 -0.00842 -0.01308 0.00000 -0.01308 2.06674 R40 2.56501 0.04110 0.05763 0.00000 0.05760 2.62262 R41 2.07986 -0.00829 -0.01285 0.00000 -0.01285 2.06701 R42 2.56361 0.04044 0.05579 0.00000 0.05579 2.61940 R43 2.07930 -0.00833 -0.01289 0.00000 -0.01289 2.06641 R44 2.07496 -0.00769 -0.01125 0.00000 -0.01125 2.06371 R45 2.57897 0.04818 0.08209 0.00000 0.08234 2.66131 R46 2.59562 0.04035 0.11786 0.00000 0.11803 2.71364 R47 2.56324 0.04084 0.05370 0.00000 0.05378 2.61702 R48 2.07670 -0.00773 -0.00944 0.00000 -0.00944 2.06727 R49 2.55502 0.04342 0.03838 0.00000 0.03821 2.59323 R50 2.08037 -0.00764 -0.01152 0.00000 -0.01152 2.06886 R51 2.55779 0.04346 0.04400 0.00000 0.04375 2.60154 R52 2.08061 -0.00790 -0.01082 0.00000 -0.01082 2.06979 R53 2.56961 0.04069 0.06833 0.00000 0.06825 2.63785 R54 2.08020 -0.00777 -0.01152 0.00000 -0.01152 2.06868 R55 2.05726 -0.00792 -0.04935 0.00000 -0.04935 2.00791 A1 1.26136 0.00003 -0.04416 0.00000 -0.04605 1.21531 A2 1.55320 0.00869 0.04576 0.00000 0.04850 1.60171 A3 1.90087 -0.01060 -0.04642 0.00000 -0.04774 1.85313 A4 2.47224 0.02471 0.15045 0.00000 0.15123 2.62347 A5 2.32468 0.01767 0.05469 0.00000 0.05439 2.37907 A6 1.92912 -0.00663 -0.03300 0.00000 -0.03250 1.89663 A7 1.42100 0.01881 0.18007 0.00000 0.17539 1.59639 A8 2.02661 -0.01153 -0.02530 0.00000 -0.02816 1.99845 A9 1.55704 0.00131 -0.04399 0.00000 -0.04701 1.51003 A10 1.85321 -0.01245 -0.08039 0.00000 -0.08288 1.77033 A11 1.67371 -0.01048 0.01392 0.00000 0.01486 1.68857 A12 1.92774 0.00707 0.01327 0.00000 0.01288 1.94062 A13 2.00472 0.00018 -0.01733 0.00000 -0.01748 1.98724 A14 1.96204 0.00037 -0.02323 0.00000 -0.02263 1.93941 A15 1.96274 0.00846 0.01957 0.00000 0.01855 1.98129 A16 1.92235 -0.00550 -0.00501 0.00000 -0.00471 1.91765 A17 2.07491 -0.00021 0.00008 0.00000 0.00052 2.07543 A18 2.04787 0.00195 0.01386 0.00000 0.01417 2.06204 A19 1.60446 0.00706 -0.00784 0.00000 -0.00940 1.59506 A20 1.88031 -0.00444 -0.01428 0.00000 -0.01463 1.86568 A21 1.91972 -0.00234 -0.00084 0.00000 0.00003 1.91975 A22 1.91244 -0.00078 0.01164 0.00000 0.01191 1.92436 A23 1.83416 0.00195 0.00756 0.00000 0.00779 1.84195 A24 1.87533 0.00031 -0.00006 0.00000 -0.00013 1.87521 A25 1.97301 -0.00106 -0.00283 0.00000 -0.00291 1.97010 A26 1.93056 -0.00021 -0.00075 0.00000 -0.00083 1.92973 A27 1.94655 -0.00007 -0.00169 0.00000 -0.00175 1.94480 A28 1.90250 -0.00084 -0.00194 0.00000 -0.00191 1.90059 A29 1.82356 -0.00097 -0.00190 0.00000 -0.00196 1.82160 A30 1.91162 0.00066 0.00104 0.00000 0.00102 1.91264 A31 1.97014 0.00071 0.00222 0.00000 0.00227 1.97241 A32 1.90186 0.00034 0.00029 0.00000 0.00032 1.90217 A33 1.96807 0.00075 0.00171 0.00000 0.00172 1.96979 A34 1.88714 -0.00142 -0.00325 0.00000 -0.00326 1.88388 A35 1.79513 0.00036 -0.00100 0.00000 -0.00111 1.79402 A36 1.97046 -0.00045 -0.00109 0.00000 -0.00111 1.96935 A37 1.91583 0.00073 0.00279 0.00000 0.00288 1.91872 A38 1.97087 0.00121 0.00357 0.00000 0.00364 1.97452 A39 1.91495 -0.00091 -0.00130 0.00000 -0.00130 1.91365 A40 1.89471 -0.00088 -0.00278 0.00000 -0.00280 1.89191 A41 1.79289 0.00364 0.01038 0.00000 0.01063 1.80352 A42 1.92149 -0.00045 -0.00114 0.00000 -0.00114 1.92035 A43 1.94886 -0.00198 -0.00464 0.00000 -0.00480 1.94406 A44 1.91946 -0.00124 -0.00324 0.00000 -0.00334 1.91612 A45 1.96938 0.00062 0.00052 0.00000 0.00048 1.96986 A46 1.90924 -0.00045 -0.00143 0.00000 -0.00140 1.90784 A47 1.73827 0.00290 0.03534 0.00000 0.03736 1.77563 A48 2.10292 -0.00667 -0.01127 0.00000 -0.01129 2.09163 A49 2.09450 0.00987 0.01897 0.00000 0.01895 2.11345 A50 2.07312 -0.00313 -0.00743 0.00000 -0.00739 2.06573 A51 2.10607 0.00066 0.00182 0.00000 0.00183 2.10790 A52 2.08944 0.00018 0.00030 0.00000 0.00030 2.08974 A53 2.08763 -0.00083 -0.00211 0.00000 -0.00211 2.08552 A54 2.09606 0.00186 0.00382 0.00000 0.00379 2.09985 A55 2.09318 -0.00139 -0.00273 0.00000 -0.00271 2.09046 A56 2.09394 -0.00047 -0.00109 0.00000 -0.00107 2.09287 A57 2.08963 -0.00071 -0.00180 0.00000 -0.00185 2.08778 A58 2.09695 0.00032 0.00095 0.00000 0.00097 2.09792 A59 2.09657 0.00039 0.00086 0.00000 0.00088 2.09745 A60 2.09286 -0.00012 -0.00085 0.00000 -0.00086 2.09200 A61 2.09477 0.00008 0.00004 0.00000 0.00005 2.09482 A62 2.09553 0.00004 0.00081 0.00000 0.00082 2.09634 A63 2.10854 0.00145 0.00447 0.00000 0.00450 2.11304 A64 2.08528 0.00135 0.00245 0.00000 0.00243 2.08771 A65 2.08928 -0.00280 -0.00691 0.00000 -0.00693 2.08235 A66 2.10473 0.00833 0.00451 0.00000 0.00447 2.10920 A67 2.04679 -0.00425 -0.00061 0.00000 -0.00067 2.04612 A68 2.07555 -0.00249 -0.00053 0.00000 -0.00051 2.07504 A69 2.10534 0.00014 -0.00108 0.00000 -0.00105 2.10429 A70 2.09015 0.00183 0.00323 0.00000 0.00322 2.09337 A71 2.08770 -0.00197 -0.00215 0.00000 -0.00217 2.08553 A72 2.09442 0.00068 0.00052 0.00000 0.00050 2.09491 A73 2.09428 -0.00091 -0.00146 0.00000 -0.00145 2.09283 A74 2.09449 0.00023 0.00094 0.00000 0.00095 2.09545 A75 2.09091 0.00053 0.00151 0.00000 0.00147 2.09238 A76 2.09638 -0.00032 -0.00085 0.00000 -0.00083 2.09555 A77 2.09589 -0.00022 -0.00066 0.00000 -0.00064 2.09526 A78 2.09262 0.00118 0.00156 0.00000 0.00154 2.09416 A79 2.09558 0.00005 0.00047 0.00000 0.00048 2.09606 A80 2.09499 -0.00123 -0.00203 0.00000 -0.00202 2.09297 A81 2.10750 -0.00004 -0.00196 0.00000 -0.00193 2.10557 A82 2.07891 0.00188 0.00513 0.00000 0.00511 2.08402 A83 2.09676 -0.00183 -0.00317 0.00000 -0.00318 2.09358 A84 2.02339 -0.00271 -0.19895 0.00000 -0.19795 1.82544 A85 2.18020 0.00918 0.29186 0.00000 0.29124 2.47144 A86 2.03276 -0.00492 -0.08597 0.00000 -0.08310 1.94965 A87 2.13546 0.00405 0.06180 0.00000 0.06159 2.19705 A88 2.07872 -0.00009 -0.02937 0.00000 -0.02927 2.04946 A89 2.06897 -0.00397 -0.03247 0.00000 -0.03239 2.03658 A90 2.09477 -0.00156 -0.00054 0.00000 -0.00120 2.09358 A91 2.09434 0.00025 0.00013 0.00000 0.00044 2.09478 A92 2.09406 0.00131 0.00038 0.00000 0.00066 2.09472 A93 2.08061 -0.00207 -0.02011 0.00000 -0.02110 2.05952 A94 2.10003 0.00098 0.00820 0.00000 0.00868 2.10871 A95 2.10254 0.00110 0.01191 0.00000 0.01238 2.11492 A96 2.10363 0.00225 0.02537 0.00000 0.02453 2.12816 A97 2.08979 -0.00009 -0.01211 0.00000 -0.01169 2.07810 A98 2.08975 -0.00217 -0.01328 0.00000 -0.01288 2.07688 A99 2.11908 0.00225 0.01935 0.00000 0.01895 2.13802 A100 2.09592 -0.00189 0.03830 0.00000 0.03849 2.13442 A101 2.06814 -0.00034 -0.05763 0.00000 -0.05742 2.01072 D1 0.06745 0.00266 0.01794 0.00000 0.01713 0.08459 D2 -1.96750 0.00503 0.03324 0.00000 0.03123 -1.93627 D3 2.12878 0.00646 0.04254 0.00000 0.04068 2.16947 D4 -2.31342 -0.01275 -0.03674 0.00000 -0.03643 -2.34985 D5 1.93481 -0.01038 -0.02144 0.00000 -0.02233 1.91249 D6 -0.25209 -0.00895 -0.01214 0.00000 -0.01288 -0.26497 D7 1.92170 -0.00204 -0.02017 0.00000 -0.01588 1.90582 D8 -0.11325 0.00033 -0.00487 0.00000 -0.00179 -0.11503 D9 -2.30015 0.00176 0.00443 0.00000 0.00767 -2.29249 D10 -0.78705 -0.00146 -0.06203 0.00000 -0.06050 -0.84754 D11 -2.82200 0.00091 -0.04673 0.00000 -0.04640 -2.86840 D12 1.27428 0.00234 -0.03742 0.00000 -0.03695 1.23734 D13 -0.06929 -0.00320 -0.01894 0.00000 -0.01846 -0.08775 D14 1.16997 -0.00161 -0.03249 0.00000 -0.03482 1.13515 D15 -1.88618 0.00681 0.03859 0.00000 0.03826 -1.84792 D16 2.57928 0.01318 0.05946 0.00000 0.06548 2.64476 D17 1.47271 0.00971 0.03859 0.00000 0.03879 1.51150 D18 -1.49661 0.00953 0.03750 0.00000 0.03771 -1.45891 D19 0.35116 0.00887 0.08018 0.00000 0.08080 0.43196 D20 -2.61816 0.00869 0.07910 0.00000 0.07972 -2.53844 D21 -2.87955 0.00036 0.00603 0.00000 0.00482 -2.87473 D22 0.43431 0.00018 0.00495 0.00000 0.00374 0.43805 D23 -1.00024 -0.01458 -0.11241 0.00000 -0.11202 -1.11226 D24 2.31362 -0.01477 -0.11349 0.00000 -0.11310 2.20052 D25 2.47650 -0.00373 -0.00405 0.00000 -0.00234 2.47416 D26 -1.02243 0.00054 0.00602 0.00000 0.00775 -1.01468 D27 -2.45302 -0.00873 -0.07729 0.00000 -0.07370 -2.52672 D28 0.33123 -0.00447 -0.06722 0.00000 -0.06361 0.26762 D29 0.75792 -0.00344 -0.02220 0.00000 -0.02293 0.73499 D30 -2.74101 0.00082 -0.01213 0.00000 -0.01284 -2.75385 D31 -0.93952 0.00574 0.08425 0.00000 0.07963 -0.85989 D32 1.84473 0.01000 0.09432 0.00000 0.08972 1.93446 D33 -2.52730 0.00026 0.02661 0.00000 0.03011 -2.49719 D34 0.95106 -0.00401 0.02173 0.00000 0.03028 0.98135 D35 2.94259 -0.00055 0.00221 0.00000 -0.00912 2.93348 D36 0.13777 -0.00481 -0.00266 0.00000 -0.00894 0.12883 D37 -1.00226 0.01417 0.03668 0.00000 0.03164 -0.97061 D38 2.47610 0.00990 0.03180 0.00000 0.03182 2.50792 D39 1.04024 0.00083 -0.01860 0.00000 -0.01584 1.02440 D40 -1.76459 -0.00343 -0.02348 0.00000 -0.01566 -1.78025 D41 -2.07016 -0.00487 -0.01542 0.00000 -0.01491 -2.08508 D42 1.89889 0.00038 -0.00875 0.00000 -0.00853 1.89036 D43 -0.07772 -0.00330 -0.02125 0.00000 -0.02054 -0.09826 D44 -0.06307 -0.00208 -0.00045 0.00000 -0.00019 -0.06326 D45 -2.37720 0.00316 0.00621 0.00000 0.00620 -2.37100 D46 1.92937 -0.00052 -0.00629 0.00000 -0.00581 1.92356 D47 2.11859 -0.00247 -0.00998 0.00000 -0.00995 2.10863 D48 -0.19554 0.00278 -0.00332 0.00000 -0.00357 -0.19911 D49 -2.17216 -0.00090 -0.01581 0.00000 -0.01558 -2.18773 D50 -2.42759 0.00347 -0.00389 0.00000 -0.00445 -2.43204 D51 1.79895 0.00260 -0.00675 0.00000 -0.00733 1.79162 D52 -0.30085 0.00408 -0.00255 0.00000 -0.00309 -0.30395 D53 -0.04286 0.00121 0.00140 0.00000 0.00136 -0.04150 D54 -2.09951 0.00033 -0.00147 0.00000 -0.00152 -2.10103 D55 2.08388 0.00182 0.00273 0.00000 0.00271 2.08659 D56 2.04078 -0.00372 0.00645 0.00000 0.00703 2.04780 D57 -0.01587 -0.00460 0.00358 0.00000 0.00414 -0.01173 D58 -2.11567 -0.00311 0.00778 0.00000 0.00838 -2.10729 D59 2.85908 -0.00443 -0.00251 0.00000 -0.00194 2.85714 D60 0.81529 -0.00473 -0.00373 0.00000 -0.00319 0.81210 D61 -1.30903 -0.00251 0.00202 0.00000 0.00259 -1.30644 D62 0.46089 -0.00120 -0.00115 0.00000 -0.00103 0.45986 D63 -1.58290 -0.00150 -0.00237 0.00000 -0.00229 -1.58518 D64 2.57596 0.00072 0.00338 0.00000 0.00350 2.57946 D65 -1.62737 0.00469 0.00161 0.00000 0.00090 -1.62648 D66 2.61203 0.00439 0.00039 0.00000 -0.00036 2.61167 D67 0.48770 0.00661 0.00614 0.00000 0.00542 0.49313 D68 0.08117 0.00409 0.02329 0.00000 0.02316 0.10433 D69 2.20650 0.00641 0.01961 0.00000 0.01954 2.22605 D70 -2.01276 -0.00088 0.00873 0.00000 0.00886 -2.00390 D71 -0.39456 -0.00029 -0.00012 0.00000 -0.00012 -0.39468 D72 1.64055 -0.00010 -0.00030 0.00000 -0.00031 1.64024 D73 -2.53904 -0.00097 -0.00224 0.00000 -0.00224 -2.54129 D74 1.62430 0.00103 0.00358 0.00000 0.00360 1.62790 D75 -2.62378 0.00123 0.00340 0.00000 0.00341 -2.62036 D76 -0.52019 0.00035 0.00146 0.00000 0.00148 -0.51870 D77 -2.53842 -0.00022 -0.00057 0.00000 -0.00059 -2.53901 D78 -0.50331 -0.00003 -0.00075 0.00000 -0.00078 -0.50409 D79 1.60028 -0.00090 -0.00269 0.00000 -0.00271 1.59757 D80 0.68365 -0.00093 -0.00282 0.00000 -0.00287 0.68077 D81 2.81311 0.00052 0.00028 0.00000 0.00023 2.81334 D82 -1.35364 -0.00039 -0.00203 0.00000 -0.00206 -1.35570 D83 -1.35821 -0.00135 -0.00317 0.00000 -0.00319 -1.36140 D84 0.77126 0.00010 -0.00007 0.00000 -0.00008 0.77117 D85 2.88769 -0.00081 -0.00238 0.00000 -0.00237 2.88532 D86 2.82948 -0.00028 -0.00037 0.00000 -0.00039 2.82908 D87 -1.32425 0.00118 0.00273 0.00000 0.00271 -1.32153 D88 0.79219 0.00027 0.00042 0.00000 0.00042 0.79261 D89 -0.69886 -0.00052 -0.00238 0.00000 -0.00250 -0.70136 D90 1.34637 0.00033 0.00033 0.00000 0.00029 1.34665 D91 -2.79985 -0.00072 -0.00352 0.00000 -0.00361 -2.80347 D92 -2.82805 -0.00085 -0.00233 0.00000 -0.00238 -2.83043 D93 -0.78282 0.00000 0.00038 0.00000 0.00040 -0.78242 D94 1.35415 -0.00105 -0.00347 0.00000 -0.00350 1.35065 D95 1.33905 0.00011 -0.00027 0.00000 -0.00033 1.33872 D96 -2.89890 0.00096 0.00245 0.00000 0.00245 -2.89645 D97 -0.76193 -0.00010 -0.00140 0.00000 -0.00145 -0.76338 D98 -2.98395 -0.00092 -0.00175 0.00000 -0.00175 -2.98569 D99 0.14823 -0.00019 -0.00033 0.00000 -0.00032 0.14791 D100 -0.01254 0.00054 0.00190 0.00000 0.00190 -0.01065 D101 3.11964 0.00127 0.00333 0.00000 0.00332 3.12296 D102 2.98552 -0.00024 -0.00021 0.00000 -0.00020 2.98532 D103 -0.14234 -0.00029 -0.00017 0.00000 -0.00016 -0.14250 D104 0.01327 -0.00004 -0.00083 0.00000 -0.00083 0.01244 D105 -3.11458 -0.00009 -0.00079 0.00000 -0.00079 -3.11537 D106 0.00305 -0.00058 -0.00154 0.00000 -0.00154 0.00151 D107 3.13957 0.00009 0.00004 0.00000 0.00003 3.13960 D108 -3.12914 -0.00131 -0.00297 0.00000 -0.00297 -3.13211 D109 0.00738 -0.00064 -0.00140 0.00000 -0.00140 0.00598 D110 0.00595 0.00015 0.00019 0.00000 0.00018 0.00614 D111 3.13824 0.00049 0.00118 0.00000 0.00118 3.13942 D112 -3.13056 -0.00051 -0.00138 0.00000 -0.00139 -3.13195 D113 0.00173 -0.00017 -0.00039 0.00000 -0.00040 0.00133 D114 -0.00524 0.00034 0.00087 0.00000 0.00087 -0.00438 D115 3.12851 0.00032 0.00095 0.00000 0.00096 3.12947 D116 -3.13754 0.00000 -0.00012 0.00000 -0.00012 -3.13766 D117 -0.00378 -0.00003 -0.00003 0.00000 -0.00003 -0.00381 D118 -0.00447 -0.00041 -0.00056 0.00000 -0.00056 -0.00503 D119 3.12335 -0.00032 -0.00053 0.00000 -0.00053 3.12282 D120 -3.13823 -0.00038 -0.00065 0.00000 -0.00064 -3.13887 D121 -0.01040 -0.00030 -0.00061 0.00000 -0.00061 -0.01102 D122 2.76996 0.00470 0.01244 0.00000 0.01245 2.78241 D123 -0.37188 0.00365 0.01039 0.00000 0.01039 -0.36149 D124 -0.00851 0.00067 0.00220 0.00000 0.00221 -0.00630 D125 3.13284 -0.00038 0.00015 0.00000 0.00014 3.13298 D126 -2.78138 -0.00685 -0.01300 0.00000 -0.01297 -2.79435 D127 0.35399 -0.00638 -0.01186 0.00000 -0.01183 0.34216 D128 0.00904 -0.00036 -0.00202 0.00000 -0.00203 0.00702 D129 -3.13877 0.00011 -0.00088 0.00000 -0.00089 -3.13966 D130 0.00285 -0.00086 -0.00179 0.00000 -0.00179 0.00105 D131 -3.14028 -0.00044 -0.00097 0.00000 -0.00098 -3.14126 D132 -3.13850 0.00019 0.00026 0.00000 0.00026 -3.13824 D133 0.00156 0.00061 0.00108 0.00000 0.00108 0.00264 D134 0.00242 0.00074 0.00117 0.00000 0.00117 0.00359 D135 -3.14147 0.00067 0.00139 0.00000 0.00139 -3.14008 D136 -3.13764 0.00032 0.00035 0.00000 0.00035 -3.13729 D137 0.00166 0.00025 0.00057 0.00000 0.00057 0.00223 D138 -0.00190 -0.00043 -0.00098 0.00000 -0.00098 -0.00288 D139 3.14020 -0.00036 -0.00032 0.00000 -0.00031 3.13989 D140 -3.14119 -0.00036 -0.00120 0.00000 -0.00121 3.14079 D141 0.00090 -0.00029 -0.00053 0.00000 -0.00053 0.00037 D142 -0.00391 0.00024 0.00142 0.00000 0.00143 -0.00248 D143 -3.13921 -0.00026 0.00024 0.00000 0.00025 -3.13896 D144 3.13718 0.00017 0.00075 0.00000 0.00076 3.13794 D145 0.00188 -0.00033 -0.00043 0.00000 -0.00042 0.00146 D146 -2.82219 -0.00634 -0.06351 0.00000 -0.06688 -2.88907 D147 0.32801 -0.00476 -0.05653 0.00000 -0.06027 0.26775 D148 0.01190 0.00034 0.01547 0.00000 0.01777 0.02967 D149 -3.12108 0.00192 0.02245 0.00000 0.02438 -3.09670 D150 2.79504 0.00477 -0.02345 0.00000 -0.02112 2.77391 D151 -0.33617 0.00394 -0.02540 0.00000 -0.02277 -0.35894 D152 -0.00817 0.00008 -0.00596 0.00000 -0.00795 -0.01612 D153 -3.13938 -0.00075 -0.00791 0.00000 -0.00960 3.13421 D154 -0.00694 -0.00015 -0.01265 0.00000 -0.01417 -0.02110 D155 3.14041 0.00020 -0.00316 0.00000 -0.00424 3.13617 D156 3.12609 -0.00171 -0.01959 0.00000 -0.02072 3.10537 D157 -0.00975 -0.00136 -0.01010 0.00000 -0.01080 -0.02054 D158 -0.00226 -0.00046 -0.00053 0.00000 -0.00144 -0.00370 D159 -3.14066 -0.00003 0.00511 0.00000 0.00514 -3.13552 D160 3.13359 -0.00082 -0.01001 0.00000 -0.01137 3.12222 D161 -0.00481 -0.00039 -0.00437 0.00000 -0.00479 -0.00960 D162 0.00584 0.00087 0.00969 0.00000 0.01023 0.01607 D163 3.14145 0.00067 0.00469 0.00000 0.00568 -3.13605 D164 -3.13896 0.00043 0.00405 0.00000 0.00363 -3.13533 D165 -0.00335 0.00023 -0.00096 0.00000 -0.00093 -0.00427 D166 -0.00045 -0.00066 -0.00620 0.00000 -0.00499 -0.00544 D167 3.13092 0.00015 -0.00366 0.00000 -0.00293 3.12799 D168 -3.13606 -0.00047 -0.00120 0.00000 -0.00045 -3.13651 D169 -0.00469 0.00034 0.00134 0.00000 0.00162 -0.00308 Item Value Threshold Converged? Maximum Force 0.048176 0.000450 NO RMS Force 0.011390 0.000300 NO Maximum Displacement 1.782457 0.001800 NO RMS Displacement 0.320351 0.001200 NO Predicted change in Energy=-1.411646D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C24H25OP Framework group C1[X(C24H25OP)] Deg. of freedom 147 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 -0.163541 0.009917 -0.218700 2 6 0 -1.754556 0.531590 -1.131556 3 6 0 -2.716225 0.169159 -0.032026 4 6 0 -3.800407 -0.891900 -0.309435 5 6 0 -5.081815 -0.361875 0.371219 6 6 0 -4.568866 0.608821 1.446677 7 6 0 -3.394669 1.308667 0.741541 8 1 0 -3.780141 2.067387 0.036860 9 1 0 -2.696733 1.787066 1.445605 10 1 0 -5.345370 1.310578 1.795470 11 1 0 -4.194346 0.042013 2.317929 12 1 0 -5.685525 0.201625 -0.363298 13 1 0 -5.713822 -1.165267 0.785475 14 1 0 -3.471569 -1.831325 0.162884 15 1 0 -3.960228 -1.070205 -1.385609 16 8 0 -1.632073 -0.417461 0.771701 17 1 0 -1.922574 -0.090809 -2.028436 18 1 0 -1.781707 1.596174 -1.404963 19 6 0 0.719150 1.591513 -0.731753 20 6 0 0.590279 2.738861 0.043917 21 6 0 1.075743 3.958223 -0.406101 22 6 0 1.698371 4.050992 -1.643699 23 6 0 1.826583 2.918586 -2.432726 24 6 0 1.337099 1.700177 -1.978855 25 1 0 1.427267 0.815734 -2.616492 26 1 0 2.306146 2.986437 -3.414438 27 1 0 2.078714 5.013849 -1.997674 28 1 0 0.963897 4.850836 0.216686 29 1 0 0.094138 2.682852 1.017126 30 6 0 0.436961 -1.505075 -1.062902 31 6 0 1.800096 -1.720990 -1.259930 32 6 0 2.284839 -2.998266 -1.494233 33 6 0 1.411297 -4.075928 -1.535619 34 6 0 0.051702 -3.871653 -1.346290 35 6 0 -0.430913 -2.593375 -1.112966 36 1 0 -1.500570 -2.433585 -0.961605 37 1 0 -0.639840 -4.718045 -1.379779 38 1 0 1.793344 -5.084302 -1.719060 39 1 0 3.356320 -3.155410 -1.647059 40 1 0 2.494812 -0.879051 -1.232332 41 6 0 0.995905 0.038964 1.418536 42 6 0 2.312374 0.082745 0.920221 43 6 0 3.464365 -0.164763 1.647895 44 6 0 3.379610 -0.462196 2.984869 45 6 0 2.129766 -0.499002 3.560862 46 6 0 0.969077 -0.263331 2.822099 47 1 0 0.061787 -0.331141 3.370934 48 1 0 2.042303 -0.729345 4.627471 49 1 0 4.281866 -0.654806 3.575197 50 1 0 4.442941 -0.108724 1.160227 51 1 0 2.443984 0.348735 -0.132705 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2160898 0.1783570 0.1469254 Standard basis: 6-31G(d) (6D, 7F) There are 444 symmetry adapted cartesian basis functions of A symmetry. There are 444 symmetry adapted basis functions of A symmetry. 444 basis functions, 852 primitive gaussians, 444 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2516.8297765625 Hartrees. NAtoms= 51 NActive= 51 NUniq= 51 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= 444 RedAO= T EigKep= 4.56D-04 NBF= 444 NBsUse= 444 1.00D-06 EigRej= -1.00D+00 NBFU= 444 Initial guess from the checkpoint file: "/scratch/webmo-5066/610391/Gau-1195.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.994295 0.021138 -0.091904 0.049842 Ang= 12.25 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1346.07764369 A.U. after 14 cycles NFock= 14 Conv=0.97D-08 -V/T= 2.0081 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 0.050959108 0.032321387 0.032419001 2 6 -0.033172347 -0.004615536 0.026186043 3 6 -0.010303301 0.000467027 -0.036902449 4 6 0.004321020 -0.003831685 0.003987725 5 6 0.002681882 -0.002509382 0.005437099 6 6 0.003924656 0.003756094 0.001619778 7 6 0.005099993 0.000584541 0.001990457 8 1 0.001958227 -0.000516910 -0.003347437 9 1 -0.003468246 -0.002571399 0.003596416 10 1 -0.000632356 -0.002840961 -0.004145933 11 1 -0.002976502 0.001366700 0.003550657 12 1 0.003237526 -0.001559728 -0.002984384 13 1 -0.004405491 0.002644211 0.000622252 14 1 -0.002819549 0.001200975 0.003962227 15 1 0.003154091 0.001528159 -0.003680267 16 8 0.015750764 0.002319046 -0.028322390 17 1 -0.004039283 0.006712424 0.000891253 18 1 -0.003964491 -0.005326959 -0.000308659 19 6 -0.014018582 -0.014279399 0.003843861 20 6 0.014207232 0.002608939 0.001889166 21 6 0.003440300 0.011013785 0.001961062 22 6 -0.008775793 0.010639567 0.001218799 23 6 -0.011714232 -0.002787486 -0.001025055 24 6 -0.003932653 -0.010835453 0.002631533 25 1 0.000352279 0.004005595 0.000721534 26 1 0.004792559 0.000557623 -0.000411033 27 1 0.003250988 -0.003390945 -0.000525043 28 1 -0.001064066 -0.004427240 -0.000712201 29 1 -0.003789163 -0.000411962 -0.001778954 30 6 0.009215706 0.012890920 -0.007908232 31 6 -0.014106654 0.002505560 -0.004223149 32 6 -0.009674019 -0.001723251 -0.007842017 33 6 0.000284326 -0.010964280 -0.006798605 34 6 0.001771026 -0.011395224 0.004815782 35 6 0.005313684 -0.000119217 0.014935781 36 1 0.000053630 -0.000173038 -0.006129088 37 1 -0.002133011 0.003962929 -0.001021979 38 1 0.000956742 0.004031306 0.002000012 39 1 0.002017250 0.000353313 0.004176773 40 1 0.001556223 -0.014517075 0.001505382 41 6 0.003572151 -0.016343478 -0.029634097 42 6 -0.013515281 0.005619823 0.007066180 43 6 -0.018187277 0.002206609 -0.005425758 44 6 0.004459764 0.003569259 -0.018865960 45 6 0.017019710 0.003450885 0.004495601 46 6 -0.019148463 -0.008552926 0.015964357 47 1 0.011546048 -0.003566106 0.016227044 48 1 -0.003242906 -0.000395021 0.003943954 49 1 0.000165912 -0.001354026 0.005217216 50 1 0.002594325 -0.000549834 0.003830980 51 1 0.011426540 0.009241843 -0.008715236 ------------------------------------------------------------------- Cartesian Forces: Max 0.050959108 RMS 0.010346977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.073539834 RMS 0.008599225 Search for a local minimum. Step number 3 out of a maximum of 306 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00373 0.00480 0.00514 0.00564 0.00639 Eigenvalues --- 0.00668 0.01702 0.01798 0.01820 0.02016 Eigenvalues --- 0.02046 0.02135 0.02840 0.02843 0.02846 Eigenvalues --- 0.02850 0.02851 0.02852 0.02854 0.02854 Eigenvalues --- 0.02855 0.02855 0.02855 0.02856 0.02856 Eigenvalues --- 0.02856 0.02856 0.02856 0.02857 0.02857 Eigenvalues --- 0.02857 0.02857 0.02858 0.02858 0.02858 Eigenvalues --- 0.02859 0.03375 0.03730 0.03844 0.04281 Eigenvalues --- 0.04397 0.04542 0.05014 0.05101 0.05256 Eigenvalues --- 0.05416 0.05682 0.05888 0.06147 0.06490 Eigenvalues --- 0.06721 0.06798 0.06962 0.07127 0.08396 Eigenvalues --- 0.08507 0.09284 0.10246 0.10689 0.11080 Eigenvalues --- 0.11674 0.13783 0.15017 0.15842 0.15998 Eigenvalues --- 0.15999 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16079 0.18567 0.19463 Eigenvalues --- 0.20505 0.21169 0.21998 0.22000 0.22000 Eigenvalues --- 0.22000 0.22004 0.22008 0.22842 0.22880 Eigenvalues --- 0.23071 0.23330 0.23393 0.23559 0.24398 Eigenvalues --- 0.24637 0.26308 0.27110 0.27857 0.27959 Eigenvalues --- 0.29181 0.29374 0.29929 0.30405 0.31911 Eigenvalues --- 0.31930 0.31965 0.31986 0.32035 0.32099 Eigenvalues --- 0.32135 0.32151 0.32304 0.32329 0.33180 Eigenvalues --- 0.33239 0.33243 0.33247 0.33250 0.33255 Eigenvalues --- 0.33260 0.33262 0.33271 0.33435 0.33469 Eigenvalues --- 0.33544 0.33557 0.33571 0.34715 0.50010 Eigenvalues --- 0.50171 0.50423 0.50499 0.50674 0.50878 Eigenvalues --- 0.56215 0.56502 0.56633 0.56675 0.56703 Eigenvalues --- 0.56746 0.56751 0.56765 0.56773 0.56783 Eigenvalues --- 0.56797 0.57464 RFO step: Lambda=-5.87682562D-02 EMin= 3.72763046D-03 Quartic linear search produced a step of -0.47031. Iteration 1 RMS(Cart)= 0.23142424 RMS(Int)= 0.01216545 Iteration 2 RMS(Cart)= 0.07314657 RMS(Int)= 0.00169153 Iteration 3 RMS(Cart)= 0.00250275 RMS(Int)= 0.00124671 Iteration 4 RMS(Cart)= 0.00001520 RMS(Int)= 0.00124670 Iteration 5 RMS(Cart)= 0.00000011 RMS(Int)= 0.00124670 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.60377 0.00250 -0.03388 0.04759 0.01397 3.61774 R2 3.44331 -0.02067 -0.01480 -0.03037 -0.04554 3.39777 R3 3.55741 0.00559 -0.02200 0.04526 0.02327 3.58068 R4 3.46829 0.01713 0.00125 0.03268 0.03392 3.50222 R5 3.79158 0.00051 -0.09888 0.05022 -0.04866 3.74291 R6 2.84410 0.01816 0.01414 0.02896 0.04338 2.88748 R7 2.08727 -0.00349 0.00489 -0.01337 -0.00849 2.07879 R8 2.07769 -0.00252 0.00801 -0.01669 -0.00868 2.06901 R9 2.91426 0.00514 -0.00813 0.02474 0.01672 2.93098 R10 2.90131 0.00113 -0.00437 0.01105 0.00680 2.90811 R11 2.78084 0.00619 0.01972 -0.00993 0.00963 2.79047 R12 2.91914 0.00304 -0.00450 0.01156 0.00700 2.92614 R13 2.08191 -0.00468 0.00752 -0.01979 -0.01228 2.06963 R14 2.08340 -0.00470 0.00730 -0.01944 -0.01214 2.07126 R15 2.90427 0.00259 -0.00089 0.00330 0.00224 2.90651 R16 2.08856 -0.00431 0.00665 -0.01777 -0.01111 2.07745 R17 2.08426 -0.00495 0.00770 -0.02051 -0.01281 2.07144 R18 2.90658 0.00103 -0.00257 0.00438 0.00180 2.90838 R19 2.08477 -0.00481 0.00765 -0.02015 -0.01250 2.07227 R20 2.08780 -0.00476 0.00700 -0.01931 -0.01230 2.07549 R21 2.08797 -0.00380 0.00624 -0.01613 -0.00989 2.07808 R22 2.08015 -0.00478 0.00813 -0.02092 -0.01279 2.06735 R23 2.62847 0.00878 -0.02794 0.04654 0.01860 2.64707 R24 2.63814 0.00813 -0.03153 0.04991 0.01838 2.65651 R25 2.62191 0.00761 -0.02704 0.04380 0.01676 2.63868 R26 2.06701 -0.00389 0.00486 -0.01398 -0.00912 2.05789 R27 2.62388 0.00784 -0.02758 0.04484 0.01727 2.64115 R28 2.06762 -0.00459 0.00574 -0.01662 -0.01088 2.05674 R29 2.61940 0.00881 -0.02613 0.04404 0.01791 2.63730 R30 2.06755 -0.00472 0.00587 -0.01704 -0.01117 2.05638 R31 2.62537 0.00774 -0.02806 0.04542 0.01735 2.64272 R32 2.06866 -0.00479 0.00548 -0.01661 -0.01112 2.05754 R33 2.06746 -0.00396 0.00425 -0.01331 -0.00906 2.05840 R34 2.63451 0.01571 -0.03066 0.05667 0.02615 2.66066 R35 2.63216 0.01207 -0.03012 0.05221 0.02222 2.65438 R36 2.61937 0.00837 -0.02612 0.04359 0.01748 2.63685 R37 2.06340 -0.01315 0.00538 -0.02884 -0.02347 2.03993 R38 2.62267 0.00544 -0.02716 0.04199 0.01468 2.63735 R39 2.06674 -0.00462 0.00615 -0.01725 -0.01111 2.05564 R40 2.62262 0.00420 -0.02709 0.04066 0.01343 2.63605 R41 2.06701 -0.00452 0.00604 -0.01695 -0.01091 2.05610 R42 2.61940 0.00780 -0.02624 0.04304 0.01679 2.63620 R43 2.06641 -0.00459 0.00606 -0.01708 -0.01101 2.05539 R44 2.06371 -0.00522 0.00529 -0.01692 -0.01163 2.05208 R45 2.66131 0.00763 -0.03873 0.05084 0.01179 2.67310 R46 2.71364 -0.02089 -0.05551 0.02347 -0.03246 2.68118 R47 2.61702 0.00854 -0.02529 0.04485 0.01958 2.63660 R48 2.06727 -0.01458 0.00444 -0.02928 -0.02485 2.04242 R49 2.59323 0.01864 -0.01797 0.05479 0.03720 2.63043 R50 2.06886 -0.00440 0.00542 -0.01591 -0.01050 2.05836 R51 2.60154 0.01461 -0.02057 0.05102 0.03083 2.63237 R52 2.06979 -0.00530 0.00509 -0.01738 -0.01229 2.05750 R53 2.63785 -0.00028 -0.03210 0.03690 0.00477 2.64262 R54 2.06868 -0.00444 0.00542 -0.01611 -0.01069 2.05799 R55 2.00791 0.01854 0.02321 0.01191 0.03512 2.04303 A1 1.21531 0.01823 0.02166 0.04229 0.06420 1.27951 A2 1.60171 -0.01118 -0.02281 -0.00419 -0.02736 1.57435 A3 1.85313 -0.01283 0.02245 -0.06879 -0.04704 1.80609 A4 2.62347 -0.00670 -0.07112 0.03525 -0.03715 2.58632 A5 2.37907 0.00597 -0.02558 0.06507 0.04093 2.42000 A6 1.89663 -0.00793 0.01528 -0.03949 -0.02244 1.87419 A7 1.59639 -0.02356 -0.08249 -0.03746 -0.11911 1.47728 A8 1.99845 0.00120 0.01324 -0.03137 -0.02055 1.97790 A9 1.51003 0.01546 0.02211 0.06375 0.08936 1.59939 A10 1.77033 0.01746 0.03898 0.02162 0.05991 1.83024 A11 1.68857 -0.02162 -0.00699 -0.07220 -0.07833 1.61024 A12 1.94062 0.00611 -0.00606 0.02605 0.02094 1.96156 A13 1.98724 0.00647 0.00822 0.01203 0.02012 2.00736 A14 1.93941 0.00779 0.01064 0.02348 0.03370 1.97311 A15 1.98129 0.00868 -0.00873 0.03782 0.02912 2.01041 A16 1.91765 -0.00761 0.00221 -0.02737 -0.02596 1.89169 A17 2.07543 -0.00067 -0.00024 0.00242 0.00158 2.07701 A18 2.06204 -0.00252 -0.00666 -0.00592 -0.01253 2.04951 A19 1.59506 0.01294 0.00442 0.06121 0.06573 1.66079 A20 1.86568 -0.00049 0.00688 -0.02358 -0.01693 1.84875 A21 1.91975 -0.00414 -0.00001 -0.01155 -0.01261 1.90714 A22 1.92436 -0.00447 -0.00560 -0.01359 -0.01908 1.90528 A23 1.84195 -0.00020 -0.00366 0.01336 0.00985 1.85180 A24 1.87521 0.00080 0.00006 0.00196 0.00195 1.87715 A25 1.97010 -0.00047 0.00137 -0.00606 -0.00476 1.96535 A26 1.92973 0.00013 0.00039 -0.00141 -0.00102 1.92871 A27 1.94480 0.00075 0.00082 0.00085 0.00157 1.94637 A28 1.90059 -0.00097 0.00090 -0.00812 -0.00720 1.89339 A29 1.82160 -0.00057 0.00092 -0.00444 -0.00355 1.81806 A30 1.91264 0.00070 -0.00048 0.00411 0.00361 1.91624 A31 1.97241 -0.00004 -0.00107 0.00248 0.00146 1.97387 A32 1.90217 0.00028 -0.00015 0.00204 0.00190 1.90407 A33 1.96979 0.00071 -0.00081 0.00503 0.00424 1.97403 A34 1.88388 -0.00100 0.00153 -0.00874 -0.00721 1.87667 A35 1.79402 0.00081 0.00052 -0.00182 -0.00132 1.79270 A36 1.96935 0.00002 0.00052 0.00033 0.00083 1.97018 A37 1.91872 -0.00001 -0.00135 0.00466 0.00333 1.92204 A38 1.97452 0.00034 -0.00171 0.00704 0.00536 1.97987 A39 1.91365 -0.00070 0.00061 -0.00383 -0.00324 1.91041 A40 1.89191 -0.00044 0.00132 -0.00605 -0.00473 1.88718 A41 1.80352 0.00095 -0.00500 0.01777 0.01291 1.81643 A42 1.92035 -0.00037 0.00054 -0.00222 -0.00173 1.91862 A43 1.94406 -0.00073 0.00226 -0.00958 -0.00745 1.93661 A44 1.91612 -0.00002 0.00157 -0.00376 -0.00217 1.91395 A45 1.96986 0.00098 -0.00023 0.00639 0.00607 1.97593 A46 1.90784 -0.00075 0.00066 -0.00759 -0.00693 1.90091 A47 1.77563 -0.00956 -0.01757 -0.03163 -0.05034 1.72529 A48 2.09163 -0.00505 0.00531 -0.01967 -0.01435 2.07728 A49 2.11345 0.00464 -0.00891 0.02369 0.01478 2.12823 A50 2.06573 0.00033 0.00347 -0.00421 -0.00074 2.06499 A51 2.10790 -0.00018 -0.00086 0.00078 -0.00009 2.10781 A52 2.08974 0.00028 -0.00014 0.00115 0.00100 2.09074 A53 2.08552 -0.00009 0.00099 -0.00187 -0.00089 2.08463 A54 2.09985 0.00034 -0.00178 0.00334 0.00157 2.10142 A55 2.09046 -0.00060 0.00128 -0.00366 -0.00240 2.08807 A56 2.09287 0.00026 0.00050 0.00034 0.00084 2.09370 A57 2.08778 -0.00054 0.00087 -0.00280 -0.00192 2.08586 A58 2.09792 0.00011 -0.00046 0.00095 0.00048 2.09841 A59 2.09745 0.00043 -0.00041 0.00187 0.00145 2.09889 A60 2.09200 0.00070 0.00041 0.00105 0.00146 2.09346 A61 2.09482 0.00015 -0.00002 0.00072 0.00070 2.09552 A62 2.09634 -0.00085 -0.00038 -0.00177 -0.00216 2.09419 A63 2.11304 -0.00066 -0.00211 0.00179 -0.00033 2.11271 A64 2.08771 0.00134 -0.00114 0.00593 0.00479 2.09250 A65 2.08235 -0.00068 0.00326 -0.00769 -0.00443 2.07793 A66 2.10920 0.03925 -0.00210 0.08802 0.08577 2.19496 A67 2.04612 -0.02590 0.00031 -0.04792 -0.04897 1.99714 A68 2.07504 -0.01098 0.00024 -0.01807 -0.01829 2.05675 A69 2.10429 0.00347 0.00049 0.00624 0.00696 2.11125 A70 2.09337 0.00406 -0.00151 0.01478 0.01305 2.10642 A71 2.08553 -0.00754 0.00102 -0.02106 -0.02028 2.06525 A72 2.09491 0.00239 -0.00023 0.00445 0.00424 2.09915 A73 2.09283 -0.00159 0.00068 -0.00439 -0.00372 2.08911 A74 2.09545 -0.00080 -0.00045 -0.00006 -0.00052 2.09493 A75 2.09238 -0.00210 -0.00069 -0.00491 -0.00574 2.08664 A76 2.09555 0.00107 0.00039 0.00239 0.00284 2.09839 A77 2.09526 0.00103 0.00030 0.00250 0.00287 2.09812 A78 2.09416 0.00110 -0.00072 0.00216 0.00144 2.09560 A79 2.09606 -0.00007 -0.00023 0.00142 0.00119 2.09725 A80 2.09297 -0.00102 0.00095 -0.00358 -0.00263 2.09034 A81 2.10557 0.00611 0.00091 0.01006 0.01124 2.11681 A82 2.08402 -0.00214 -0.00241 0.00111 -0.00143 2.08259 A83 2.09358 -0.00397 0.00150 -0.01117 -0.00981 2.08377 A84 1.82544 0.06252 0.09310 0.10827 0.20418 2.02962 A85 2.47144 -0.07354 -0.13697 -0.10258 -0.24185 2.22959 A86 1.94965 0.01010 0.03909 0.00731 0.04727 1.99692 A87 2.19705 -0.00740 -0.02897 -0.00719 -0.03684 2.16021 A88 2.04946 0.00934 0.01376 0.02124 0.03531 2.08476 A89 2.03658 -0.00197 0.01523 -0.01441 0.00089 2.03747 A90 2.09358 -0.00271 0.00056 -0.00182 -0.00113 2.09245 A91 2.09478 -0.00021 -0.00021 -0.00393 -0.00419 2.09059 A92 2.09472 0.00295 -0.00031 0.00576 0.00537 2.10009 A93 2.05952 -0.00182 0.00992 -0.00096 0.00942 2.06893 A94 2.10871 0.00181 -0.00408 0.00252 -0.00179 2.10692 A95 2.11492 0.00001 -0.00582 -0.00161 -0.00766 2.10725 A96 2.12816 -0.00371 -0.01154 -0.00360 -0.01514 2.11302 A97 2.07810 0.00445 0.00550 0.01024 0.01573 2.09383 A98 2.07688 -0.00072 0.00606 -0.00659 -0.00054 2.07633 A99 2.13802 0.00562 -0.00891 0.00622 -0.00353 2.13449 A100 2.13442 -0.01075 -0.01810 -0.02507 -0.04275 2.09166 A101 2.01072 0.00516 0.02701 0.01890 0.04631 2.05703 D1 0.08459 -0.00021 -0.00806 -0.00012 -0.00750 0.07708 D2 -1.93627 -0.00033 -0.01469 0.00052 -0.01311 -1.94937 D3 2.16947 -0.00008 -0.01913 0.00687 -0.01131 2.15816 D4 -2.34985 -0.00591 0.01713 -0.05983 -0.04288 -2.39272 D5 1.91249 -0.00603 0.01050 -0.05919 -0.04848 1.86401 D6 -0.26497 -0.00578 0.00606 -0.05284 -0.04668 -0.31165 D7 1.90582 -0.00113 0.00747 -0.01311 -0.00644 1.89938 D8 -0.11503 -0.00125 0.00084 -0.01246 -0.01204 -0.12708 D9 -2.29249 -0.00100 -0.00361 -0.00612 -0.01024 -2.30273 D10 -0.84754 0.00630 0.02845 0.05851 0.08561 -0.76194 D11 -2.86840 0.00618 0.02182 0.05915 0.08000 -2.78839 D12 1.23734 0.00643 0.01738 0.06549 0.08180 1.31914 D13 -0.08775 -0.00020 0.00868 -0.00126 0.00709 -0.08067 D14 1.13515 -0.00043 0.01637 -0.00575 0.01323 1.14838 D15 -1.84792 0.00647 -0.01799 0.05057 0.03458 -1.81334 D16 2.64476 -0.00294 -0.03080 0.04484 0.01126 2.65602 D17 1.51150 0.00741 -0.01824 0.05284 0.03483 1.54632 D18 -1.45891 0.00788 -0.01773 0.05457 0.03708 -1.42183 D19 0.43196 -0.00444 -0.03800 0.02677 -0.01115 0.42081 D20 -2.53844 -0.00397 -0.03749 0.02850 -0.00890 -2.54734 D21 -2.87473 -0.01217 -0.00227 -0.03177 -0.03306 -2.90779 D22 0.43805 -0.01170 -0.00176 -0.03004 -0.03081 0.40724 D23 -1.11226 0.01405 0.05268 0.02002 0.07140 -1.04086 D24 2.20052 0.01452 0.05319 0.02175 0.07365 2.27417 D25 2.47416 -0.01170 0.00110 -0.06766 -0.06624 2.40792 D26 -1.01468 -0.00688 -0.00365 -0.00245 -0.00530 -1.01998 D27 -2.52672 0.00286 0.03466 -0.04851 -0.01436 -2.54108 D28 0.26762 0.00769 0.02992 0.01669 0.04658 0.31421 D29 0.73499 0.00738 0.01078 -0.01594 -0.00542 0.72957 D30 -2.75385 0.01221 0.00604 0.04926 0.05552 -2.69833 D31 -0.85989 -0.01822 -0.03745 -0.09058 -0.12853 -0.98842 D32 1.93446 -0.01339 -0.04220 -0.02538 -0.06759 1.86686 D33 -2.49719 0.00534 -0.01416 0.02552 0.00805 -2.48914 D34 0.98135 -0.00416 -0.01424 -0.05208 -0.06535 0.91599 D35 2.93348 0.00381 0.00429 0.05845 0.06284 2.99632 D36 0.12883 -0.00569 0.00420 -0.01914 -0.01057 0.11826 D37 -0.97061 0.01082 -0.01488 0.12426 0.10514 -0.86547 D38 2.50792 0.00132 -0.01496 0.04667 0.03173 2.53965 D39 1.02440 0.01548 0.00745 0.10517 0.11152 1.13592 D40 -1.78025 0.00598 0.00736 0.02758 0.03811 -1.74213 D41 -2.08508 -0.00256 0.00701 -0.02575 -0.01932 -2.10440 D42 1.89036 0.00220 0.00401 0.01806 0.02158 1.91194 D43 -0.09826 0.00036 0.00966 -0.00104 0.00796 -0.09030 D44 -0.06326 -0.00376 0.00009 -0.02427 -0.02467 -0.08793 D45 -2.37100 0.00099 -0.00291 0.01954 0.01623 -2.35478 D46 1.92356 -0.00085 0.00273 0.00044 0.00260 1.92616 D47 2.10863 -0.00108 0.00468 -0.01315 -0.00836 2.10027 D48 -0.19911 0.00368 0.00168 0.03066 0.03254 -0.16657 D49 -2.18773 0.00184 0.00733 0.01156 0.01892 -2.16882 D50 -2.43204 0.00631 0.00209 0.03674 0.03873 -2.39331 D51 1.79162 0.00587 0.00345 0.03070 0.03394 1.82556 D52 -0.30395 0.00683 0.00145 0.04317 0.04445 -0.25950 D53 -0.04150 0.00116 -0.00064 0.00335 0.00269 -0.03881 D54 -2.10103 0.00072 0.00072 -0.00269 -0.00210 -2.10313 D55 2.08659 0.00168 -0.00128 0.00979 0.00841 2.09500 D56 2.04780 -0.00681 -0.00330 -0.03338 -0.03624 2.01156 D57 -0.01173 -0.00724 -0.00195 -0.03942 -0.04102 -0.05275 D58 -2.10729 -0.00629 -0.00394 -0.02695 -0.03051 -2.13781 D59 2.85714 -0.00535 0.00091 -0.03093 -0.02983 2.82732 D60 0.81210 -0.00567 0.00150 -0.03502 -0.03342 0.77868 D61 -1.30644 -0.00398 -0.00122 -0.01754 -0.01866 -1.32510 D62 0.45986 -0.00117 0.00048 -0.00214 -0.00163 0.45823 D63 -1.58518 -0.00149 0.00107 -0.00623 -0.00522 -1.59040 D64 2.57946 0.00020 -0.00165 0.01125 0.00953 2.58900 D65 -1.62648 0.00660 -0.00042 0.03341 0.03308 -1.59340 D66 2.61167 0.00628 0.00017 0.02932 0.02949 2.64116 D67 0.49313 0.00796 -0.00255 0.04680 0.04425 0.53737 D68 0.10433 0.00038 -0.01089 0.00361 -0.00707 0.09725 D69 2.22605 0.00432 -0.00919 0.03040 0.02112 2.24716 D70 -2.00390 -0.00149 -0.00417 -0.01371 -0.01767 -2.02157 D71 -0.39468 -0.00030 0.00006 -0.00067 -0.00059 -0.39528 D72 1.64024 0.00005 0.00015 0.00127 0.00140 1.64164 D73 -2.54129 -0.00077 0.00106 -0.00533 -0.00428 -2.54557 D74 1.62790 0.00059 -0.00169 0.00831 0.00666 1.63457 D75 -2.62036 0.00095 -0.00161 0.01025 0.00866 -2.61170 D76 -0.51870 0.00013 -0.00070 0.00365 0.00298 -0.51572 D77 -2.53901 -0.00004 0.00028 -0.00240 -0.00211 -2.54112 D78 -0.50409 0.00032 0.00037 -0.00046 -0.00011 -0.50420 D79 1.59757 -0.00050 0.00127 -0.00705 -0.00579 1.59178 D80 0.68077 -0.00020 0.00135 -0.00469 -0.00341 0.67736 D81 2.81334 0.00074 -0.00011 0.00282 0.00267 2.81601 D82 -1.35570 0.00019 0.00097 -0.00137 -0.00044 -1.35614 D83 -1.36140 -0.00084 0.00150 -0.00808 -0.00661 -1.36801 D84 0.77117 0.00010 0.00004 -0.00057 -0.00053 0.77064 D85 2.88532 -0.00045 0.00112 -0.00477 -0.00364 2.88167 D86 2.82908 -0.00022 0.00018 -0.00169 -0.00154 2.82754 D87 -1.32153 0.00072 -0.00127 0.00582 0.00454 -1.31699 D88 0.79261 0.00017 -0.00020 0.00163 0.00143 0.79404 D89 -0.70136 0.00035 0.00117 -0.00376 -0.00261 -0.70398 D90 1.34665 0.00042 -0.00013 0.00135 0.00124 1.34789 D91 -2.80347 0.00012 0.00170 -0.00673 -0.00506 -2.80853 D92 -2.83043 -0.00038 0.00112 -0.00674 -0.00565 -2.83608 D93 -0.78242 -0.00032 -0.00019 -0.00163 -0.00180 -0.78421 D94 1.35065 -0.00061 0.00164 -0.00971 -0.00810 1.34255 D95 1.33872 0.00045 0.00015 -0.00101 -0.00088 1.33784 D96 -2.89645 0.00052 -0.00115 0.00410 0.00297 -2.89348 D97 -0.76338 0.00022 0.00068 -0.00398 -0.00333 -0.76671 D98 -2.98569 -0.00038 0.00082 -0.00196 -0.00117 -2.98686 D99 0.14791 0.00059 0.00015 0.00664 0.00677 0.15468 D100 -0.01065 -0.00040 -0.00089 -0.00086 -0.00175 -0.01239 D101 3.12296 0.00058 -0.00156 0.00774 0.00619 3.12915 D102 2.98532 -0.00021 0.00009 0.00148 0.00156 2.98687 D103 -0.14250 -0.00055 0.00008 -0.00175 -0.00170 -0.14419 D104 0.01244 0.00078 0.00039 0.00472 0.00511 0.01755 D105 -3.11537 0.00044 0.00037 0.00149 0.00185 -3.11352 D106 0.00151 -0.00011 0.00073 -0.00240 -0.00168 -0.00017 D107 3.13960 0.00037 -0.00002 0.00280 0.00278 -3.14080 D108 -3.13211 -0.00109 0.00140 -0.01099 -0.00960 3.14147 D109 0.00598 -0.00060 0.00066 -0.00579 -0.00514 0.00084 D110 0.00614 0.00024 -0.00009 0.00189 0.00181 0.00795 D111 3.13942 0.00036 -0.00055 0.00406 0.00351 -3.14025 D112 -3.13195 -0.00024 0.00065 -0.00331 -0.00266 -3.13461 D113 0.00133 -0.00012 0.00019 -0.00114 -0.00096 0.00037 D114 -0.00438 0.00014 -0.00041 0.00192 0.00152 -0.00286 D115 3.12947 0.00010 -0.00045 0.00228 0.00183 3.13130 D116 -3.13766 0.00002 0.00006 -0.00024 -0.00018 -3.13784 D117 -0.00381 -0.00002 0.00002 0.00011 0.00013 -0.00369 D118 -0.00503 -0.00066 0.00026 -0.00530 -0.00504 -0.01007 D119 3.12282 -0.00030 0.00025 -0.00197 -0.00174 3.12108 D120 -3.13887 -0.00063 0.00030 -0.00567 -0.00537 3.13895 D121 -0.01102 -0.00027 0.00029 -0.00234 -0.00207 -0.01308 D122 2.78241 0.00139 -0.00586 0.05789 0.05382 2.83623 D123 -0.36149 -0.00070 -0.00489 0.03452 0.03080 -0.33069 D124 -0.00630 -0.00085 -0.00104 -0.00305 -0.00400 -0.01030 D125 3.13298 -0.00294 -0.00007 -0.02642 -0.02701 3.10597 D126 -2.79435 -0.01282 0.00610 -0.07772 -0.06939 -2.86374 D127 0.34216 -0.01217 0.00557 -0.07671 -0.06922 0.27293 D128 0.00702 0.00235 0.00095 0.00819 0.00867 0.01569 D129 -3.13966 0.00300 0.00042 0.00921 0.00884 -3.13082 D130 0.00105 -0.00131 0.00084 -0.00731 -0.00617 -0.00512 D131 -3.14126 -0.00056 0.00046 -0.00602 -0.00557 3.13636 D132 -3.13824 0.00076 -0.00012 0.01591 0.01627 -3.12197 D133 0.00264 0.00150 -0.00051 0.01720 0.01687 0.01951 D134 0.00359 0.00204 -0.00055 0.01269 0.01188 0.01546 D135 -3.14008 0.00103 -0.00065 0.00679 0.00596 -3.13412 D136 -3.13729 0.00129 -0.00016 0.01140 0.01128 -3.12602 D137 0.00223 0.00029 -0.00027 0.00550 0.00536 0.00759 D138 -0.00288 -0.00055 0.00046 -0.00759 -0.00726 -0.01014 D139 3.13989 -0.00163 0.00015 -0.00815 -0.00774 3.13215 D140 3.14079 0.00045 0.00057 -0.00169 -0.00135 3.13944 D141 0.00037 -0.00063 0.00025 -0.00224 -0.00182 -0.00145 D142 -0.00248 -0.00169 -0.00067 -0.00296 -0.00317 -0.00565 D143 -3.13896 -0.00235 -0.00012 -0.00401 -0.00336 3.14086 D144 3.13794 -0.00061 -0.00036 -0.00241 -0.00270 3.13524 D145 0.00146 -0.00127 0.00020 -0.00346 -0.00289 -0.00143 D146 -2.88907 0.01249 0.03145 -0.01988 0.00030 -2.88877 D147 0.26775 0.01492 0.02835 0.00914 0.02778 0.29552 D148 0.02967 -0.00331 -0.00836 0.00033 -0.00504 0.02464 D149 -3.09670 -0.00087 -0.01147 0.02934 0.02244 -3.07426 D150 2.77391 0.01504 0.00994 0.08391 0.08780 2.86172 D151 -0.35894 0.01175 0.01071 0.07543 0.08218 -0.27677 D152 -0.01612 0.00060 0.00374 -0.00661 -0.00437 -0.02049 D153 3.13421 -0.00269 0.00451 -0.01509 -0.00999 3.12421 D154 -0.02110 0.00405 0.00666 0.00856 0.01273 -0.00838 D155 3.13617 0.00183 0.00199 0.00728 0.00860 -3.13842 D156 3.10537 0.00172 0.00975 -0.01999 -0.01379 3.09158 D157 -0.02054 -0.00050 0.00508 -0.02127 -0.01792 -0.03846 D158 -0.00370 -0.00144 0.00068 -0.01064 -0.00968 -0.01337 D159 -3.13552 -0.00142 -0.00242 -0.00433 -0.00584 -3.14136 D160 3.12222 0.00075 0.00535 -0.00946 -0.00561 3.11661 D161 -0.00960 0.00077 0.00225 -0.00315 -0.00178 -0.01138 D162 0.01607 -0.00097 -0.00481 0.00476 0.00114 0.01721 D163 -3.13605 0.00117 -0.00267 0.01066 0.00800 -3.12805 D164 -3.13533 -0.00098 -0.00170 -0.00155 -0.00266 -3.13799 D165 -0.00427 0.00117 0.00044 0.00435 0.00421 -0.00006 D166 -0.00544 0.00132 0.00235 0.00424 0.00588 0.00044 D167 3.12799 0.00432 0.00138 0.01196 0.01100 3.13898 D168 -3.13651 -0.00086 0.00021 -0.00175 -0.00101 -3.13751 D169 -0.00308 0.00214 -0.00076 0.00597 0.00410 0.00103 Item Value Threshold Converged? Maximum Force 0.073540 0.000450 NO RMS Force 0.008599 0.000300 NO Maximum Displacement 1.633919 0.001800 NO RMS Displacement 0.296814 0.001200 NO Predicted change in Energy=-4.518737D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C24H25OP Framework group C1[X(C24H25OP)] Deg. of freedom 147 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 -0.019315 0.054646 -0.254853 2 6 0 -1.413076 0.853172 -1.296399 3 6 0 -2.448147 0.627117 -0.195362 4 6 0 -3.699064 -0.236026 -0.504899 5 6 0 -4.900647 0.506020 0.130116 6 6 0 -4.266465 1.383726 1.222396 7 6 0 -2.965596 1.866228 0.556361 8 1 0 -3.192154 2.670704 -0.158321 9 1 0 -2.222461 2.227651 1.273263 10 1 0 -4.920937 2.202312 1.545052 11 1 0 -4.022450 0.774046 2.102749 12 1 0 -5.376963 1.153390 -0.619940 13 1 0 -5.669759 -0.172789 0.516451 14 1 0 -3.554180 -1.210839 -0.027180 15 1 0 -3.846472 -0.394129 -1.579437 16 8 0 -1.539247 -0.131024 0.687601 17 1 0 -1.628705 0.285193 -2.213463 18 1 0 -1.244824 1.899876 -1.569991 19 6 0 1.170704 1.433226 -0.778006 20 6 0 1.232025 2.604746 -0.012545 21 6 0 1.953008 3.713592 -0.460178 22 6 0 2.627552 3.671808 -1.683545 23 6 0 2.568313 2.515064 -2.462093 24 6 0 1.840364 1.408352 -2.013770 25 1 0 1.787892 0.519951 -2.641843 26 1 0 3.082465 2.476073 -3.421060 27 1 0 3.189615 4.537156 -2.029103 28 1 0 1.988901 4.614254 0.149814 29 1 0 0.712377 2.654407 0.943171 30 6 0 0.297111 -1.554611 -1.117909 31 6 0 1.562592 -2.116641 -1.372920 32 6 0 1.696612 -3.468110 -1.693237 33 6 0 0.570858 -4.290283 -1.760189 34 6 0 -0.692286 -3.748066 -1.522879 35 6 0 -0.824500 -2.395264 -1.209010 36 1 0 -1.813136 -1.984546 -1.027030 37 1 0 -1.577129 -4.377893 -1.581121 38 1 0 0.676886 -5.345524 -2.003204 39 1 0 2.683887 -3.879700 -1.891181 40 1 0 2.452039 -1.505455 -1.347941 41 6 0 0.874334 -0.127385 1.503352 42 6 0 2.283574 -0.247610 1.480384 43 6 0 3.043813 -0.670017 2.571379 44 6 0 2.416043 -0.991365 3.771466 45 6 0 1.031231 -0.864574 3.852990 46 6 0 0.278962 -0.444358 2.751596 47 1 0 -0.792625 -0.366385 2.871806 48 1 0 0.517543 -1.097591 4.784567 49 1 0 2.996132 -1.322209 4.631398 50 1 0 4.127403 -0.736236 2.482560 51 1 0 2.826468 0.034327 0.589367 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1984878 0.1781271 0.1551434 Standard basis: 6-31G(d) (6D, 7F) There are 444 symmetry adapted cartesian basis functions of A symmetry. There are 444 symmetry adapted basis functions of A symmetry. 444 basis functions, 852 primitive gaussians, 444 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2505.4880096808 Hartrees. NAtoms= 51 NActive= 51 NUniq= 51 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= 444 RedAO= T EigKep= 4.87D-04 NBF= 444 NBsUse= 444 1.00D-06 EigRej= -1.00D+00 NBFU= 444 Initial guess from the checkpoint file: "/scratch/webmo-5066/610391/Gau-1195.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.993610 -0.001415 0.051495 0.100422 Ang= -12.96 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1346.11934342 A.U. after 14 cycles NFock= 14 Conv=0.92D-08 -V/T= 2.0085 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 0.032038738 0.029120222 0.006054662 2 6 -0.002491428 -0.006545609 0.013867213 3 6 -0.004831529 -0.001660180 -0.020236082 4 6 0.003211984 0.000346745 0.004823468 5 6 -0.000347287 0.000174540 0.000378522 6 6 -0.000664603 0.001002250 0.000247459 7 6 0.003713003 -0.001654583 0.002693192 8 1 0.000081208 0.000317948 -0.000703576 9 1 -0.001741135 0.000801611 0.001042033 10 1 0.000134543 -0.000059631 -0.001098389 11 1 -0.000079073 0.000228774 0.000667820 12 1 0.000919291 -0.000683869 -0.000326652 13 1 -0.000903247 -0.000027007 0.000288555 14 1 -0.000121621 -0.000479714 0.001528031 15 1 0.000254702 -0.000494274 -0.001207184 16 8 -0.009506098 -0.001095561 0.003283027 17 1 -0.000910202 0.002854746 -0.000329439 18 1 -0.000030487 -0.001140808 -0.000760593 19 6 -0.011652062 -0.009629180 -0.005765211 20 6 0.001817198 0.000769687 -0.000818083 21 6 -0.000381275 0.000298615 0.000477137 22 6 0.000178765 0.000454977 0.000145664 23 6 0.000607369 0.000037722 0.000119713 24 6 0.000601392 -0.000831043 0.000682969 25 1 0.000224746 0.001113924 0.000031936 26 1 0.001094694 -0.000052147 -0.000508467 27 1 0.000739079 -0.000622589 -0.000224184 28 1 -0.000110849 -0.000838032 -0.000096897 29 1 -0.000981159 0.000130190 -0.001285076 30 6 0.009278848 0.001488125 -0.012088970 31 6 -0.000049556 0.001099118 0.004137160 32 6 -0.001765606 -0.000965146 0.002230594 33 6 0.000041830 -0.000721941 -0.000213849 34 6 -0.002661018 -0.000523409 0.001472847 35 6 -0.000525482 -0.001016989 0.003542779 36 1 0.000662923 -0.000983063 -0.004030968 37 1 -0.000366664 0.000756446 0.000086262 38 1 0.000451397 0.000974390 -0.000044899 39 1 0.000322157 0.000641914 0.000753258 40 1 0.000554103 0.005194814 -0.002394584 41 6 -0.004151467 -0.014379048 -0.019801118 42 6 -0.002219843 0.001590270 0.005723826 43 6 -0.000062079 0.001975392 0.000494644 44 6 0.000918565 0.000416832 -0.000747328 45 6 0.000693422 0.001708419 0.001757951 46 6 -0.005017179 -0.003053355 0.009487658 47 1 -0.001252331 -0.002611217 0.002620238 48 1 -0.000998284 0.000189407 0.000579495 49 1 -0.000265032 -0.000689566 0.000979549 50 1 0.000397988 -0.000473956 0.001304797 51 1 -0.004851348 -0.002455160 0.001179087 ------------------------------------------------------------------- Cartesian Forces: Max 0.032038738 RMS 0.005260548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018001510 RMS 0.002863818 Search for a local minimum. Step number 4 out of a maximum of 306 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -4.17D-02 DEPred=-4.52D-02 R= 9.23D-01 TightC=F SS= 1.41D+00 RLast= 6.00D-01 DXNew= 8.4853D-01 1.8001D+00 Trust test= 9.23D-01 RLast= 6.00D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00372 0.00479 0.00514 0.00564 0.00647 Eigenvalues --- 0.00673 0.01781 0.01799 0.01864 0.01966 Eigenvalues --- 0.02067 0.02113 0.02812 0.02840 0.02846 Eigenvalues --- 0.02850 0.02851 0.02854 0.02854 0.02855 Eigenvalues --- 0.02855 0.02855 0.02856 0.02856 0.02856 Eigenvalues --- 0.02856 0.02856 0.02857 0.02857 0.02857 Eigenvalues --- 0.02857 0.02858 0.02858 0.02858 0.02859 Eigenvalues --- 0.02875 0.03553 0.03764 0.03897 0.04230 Eigenvalues --- 0.04355 0.04538 0.04762 0.05080 0.05244 Eigenvalues --- 0.05415 0.05650 0.05805 0.06138 0.06654 Eigenvalues --- 0.06723 0.06920 0.06951 0.07227 0.08018 Eigenvalues --- 0.08574 0.08897 0.09313 0.11047 0.11332 Eigenvalues --- 0.11910 0.13047 0.14956 0.15091 0.15992 Eigenvalues --- 0.15993 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16182 0.16765 0.18962 Eigenvalues --- 0.20522 0.21033 0.21996 0.21999 0.21999 Eigenvalues --- 0.22001 0.22003 0.22016 0.22939 0.23091 Eigenvalues --- 0.23128 0.23335 0.23410 0.23759 0.24192 Eigenvalues --- 0.24640 0.26293 0.27089 0.27824 0.27928 Eigenvalues --- 0.29201 0.29364 0.30210 0.31910 0.31929 Eigenvalues --- 0.31964 0.31985 0.32034 0.32097 0.32129 Eigenvalues --- 0.32149 0.32227 0.32301 0.32426 0.33223 Eigenvalues --- 0.33239 0.33243 0.33246 0.33250 0.33256 Eigenvalues --- 0.33260 0.33262 0.33273 0.33454 0.33491 Eigenvalues --- 0.33537 0.33559 0.33562 0.40912 0.49575 Eigenvalues --- 0.50365 0.50485 0.50526 0.50743 0.50990 Eigenvalues --- 0.56125 0.56493 0.56615 0.56675 0.56727 Eigenvalues --- 0.56750 0.56759 0.56769 0.56780 0.56792 Eigenvalues --- 0.56833 0.57374 RFO step: Lambda=-2.17211557D-02 EMin= 3.72400179D-03 Quartic linear search produced a step of 0.14909. Iteration 1 RMS(Cart)= 0.16662459 RMS(Int)= 0.00419300 Iteration 2 RMS(Cart)= 0.00985345 RMS(Int)= 0.00098154 Iteration 3 RMS(Cart)= 0.00003608 RMS(Int)= 0.00098142 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00098142 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.61774 0.00630 0.00208 0.02559 0.02798 3.64572 R2 3.39777 -0.00972 -0.00679 -0.03974 -0.04659 3.35118 R3 3.58068 -0.00098 0.00347 -0.00792 -0.00446 3.57622 R4 3.50222 -0.00500 0.00506 -0.02262 -0.01756 3.48466 R5 3.74291 -0.01800 -0.00726 -0.11684 -0.12409 3.61882 R6 2.88748 -0.00039 0.00647 0.00121 0.00761 2.89510 R7 2.07879 -0.00206 -0.00127 -0.00576 -0.00702 2.07176 R8 2.06901 -0.00121 -0.00129 -0.00260 -0.00389 2.06512 R9 2.93098 0.00392 0.00249 0.01469 0.01727 2.94825 R10 2.90811 0.00200 0.00101 0.00771 0.00882 2.91694 R11 2.79047 -0.00446 0.00143 -0.01294 -0.01176 2.77870 R12 2.92614 -0.00016 0.00104 -0.00151 -0.00053 2.92561 R13 2.06963 -0.00089 -0.00183 -0.00165 -0.00348 2.06615 R14 2.07126 -0.00047 -0.00181 -0.00032 -0.00213 2.06913 R15 2.90651 0.00061 0.00033 0.00014 0.00032 2.90683 R16 2.07745 -0.00073 -0.00166 -0.00128 -0.00294 2.07451 R17 2.07144 -0.00067 -0.00191 -0.00093 -0.00284 2.06861 R18 2.90838 -0.00070 0.00027 -0.00485 -0.00456 2.90382 R19 2.07227 -0.00072 -0.00186 -0.00107 -0.00293 2.06934 R20 2.07549 -0.00060 -0.00183 -0.00084 -0.00267 2.07282 R21 2.07808 -0.00050 -0.00147 -0.00059 -0.00206 2.07602 R22 2.06735 -0.00021 -0.00191 0.00063 -0.00128 2.06607 R23 2.64707 0.00046 0.00277 -0.00538 -0.00261 2.64446 R24 2.65651 -0.00223 0.00274 -0.01150 -0.00876 2.64775 R25 2.63868 -0.00088 0.00250 -0.00768 -0.00518 2.63350 R26 2.05789 -0.00091 -0.00136 -0.00201 -0.00337 2.05452 R27 2.64115 -0.00114 0.00257 -0.00826 -0.00569 2.63546 R28 2.05674 -0.00084 -0.00162 -0.00168 -0.00330 2.05344 R29 2.63730 -0.00016 0.00267 -0.00616 -0.00349 2.63381 R30 2.05638 -0.00098 -0.00167 -0.00210 -0.00377 2.05261 R31 2.64272 -0.00110 0.00259 -0.00846 -0.00588 2.63684 R32 2.05754 -0.00106 -0.00166 -0.00242 -0.00408 2.05346 R33 2.05840 -0.00113 -0.00135 -0.00281 -0.00417 2.05424 R34 2.66066 -0.00393 0.00390 -0.01516 -0.01109 2.64957 R35 2.65438 0.00058 0.00331 -0.00627 -0.00279 2.65159 R36 2.63685 -0.00112 0.00261 -0.00820 -0.00560 2.63125 R37 2.03993 0.00448 -0.00350 0.01513 0.01163 2.05156 R38 2.63735 -0.00031 0.00219 -0.00616 -0.00413 2.63322 R39 2.05564 -0.00086 -0.00166 -0.00168 -0.00333 2.05230 R40 2.63605 -0.00019 0.00200 -0.00566 -0.00384 2.63221 R41 2.05610 -0.00089 -0.00163 -0.00178 -0.00341 2.05269 R42 2.63620 -0.00057 0.00250 -0.00674 -0.00424 2.63196 R43 2.05539 -0.00074 -0.00164 -0.00132 -0.00296 2.05243 R44 2.05208 -0.00292 -0.00173 -0.00816 -0.00989 2.04219 R45 2.67310 -0.00557 0.00176 -0.02191 -0.01993 2.65317 R46 2.68118 -0.01190 -0.00484 -0.04203 -0.04674 2.63444 R47 2.63660 -0.00070 0.00292 -0.00634 -0.00334 2.63326 R48 2.04242 0.00482 -0.00370 0.01618 0.01248 2.05490 R49 2.63043 0.00335 0.00555 0.00574 0.01114 2.64158 R50 2.05836 -0.00133 -0.00156 -0.00328 -0.00485 2.05351 R51 2.63237 0.00217 0.00460 0.00211 0.00650 2.63888 R52 2.05750 -0.00113 -0.00183 -0.00283 -0.00466 2.05284 R53 2.64262 -0.00234 0.00071 -0.01296 -0.01234 2.63027 R54 2.05799 -0.00106 -0.00159 -0.00248 -0.00408 2.05391 R55 2.04303 0.00164 0.00524 0.01249 0.01772 2.06075 A1 1.27951 0.00037 0.00957 0.01349 0.02277 1.30227 A2 1.57435 0.00313 -0.00408 0.02724 0.02209 1.59644 A3 1.80609 0.00166 -0.00701 0.02030 0.01368 1.81977 A4 2.58632 0.00752 -0.00554 0.04131 0.03468 2.62100 A5 2.42000 0.00688 0.00610 0.06139 0.06723 2.48723 A6 1.87419 0.00255 -0.00335 0.03354 0.03024 1.90443 A7 1.47728 0.00452 -0.01776 0.00114 -0.01588 1.46141 A8 1.97790 -0.00904 -0.00306 -0.08914 -0.09267 1.88522 A9 1.59939 0.00064 0.01332 0.02235 0.03331 1.63270 A10 1.83024 -0.00794 0.00893 -0.05814 -0.04903 1.78121 A11 1.61024 -0.00474 -0.01168 -0.03129 -0.04233 1.56791 A12 1.96156 0.00180 0.00312 0.00875 0.01239 1.97395 A13 2.00736 0.00077 0.00300 0.00102 0.00377 2.01114 A14 1.97311 0.00182 0.00502 0.02334 0.02807 2.00118 A15 2.01041 0.00200 0.00434 0.00532 0.00939 2.01980 A16 1.89169 -0.00163 -0.00387 -0.00753 -0.01169 1.88000 A17 2.07701 0.00099 0.00024 0.00896 0.00839 2.08540 A18 2.04951 -0.00056 -0.00187 -0.01848 -0.02044 2.02907 A19 1.66079 0.00161 0.00980 0.02098 0.03064 1.69143 A20 1.84875 -0.00185 -0.00252 -0.01717 -0.01974 1.82901 A21 1.90714 0.00021 -0.00188 0.01169 0.00931 1.91645 A22 1.90528 0.00004 -0.00284 0.00102 -0.00152 1.90376 A23 1.85180 0.00026 0.00147 0.00703 0.00855 1.86035 A24 1.87715 0.00053 0.00029 0.00574 0.00600 1.88315 A25 1.96535 -0.00011 -0.00071 -0.00107 -0.00181 1.96354 A26 1.92871 -0.00028 -0.00015 -0.00565 -0.00577 1.92294 A27 1.94637 0.00012 0.00023 0.00298 0.00308 1.94945 A28 1.89339 -0.00050 -0.00107 -0.00876 -0.00982 1.88357 A29 1.81806 0.00041 -0.00053 -0.00043 -0.00100 1.81706 A30 1.91624 0.00014 0.00054 0.00283 0.00333 1.91957 A31 1.97387 -0.00047 0.00022 -0.00302 -0.00274 1.97113 A32 1.90407 -0.00017 0.00028 0.00215 0.00242 1.90649 A33 1.97403 0.00042 0.00063 0.00450 0.00516 1.97919 A34 1.87667 -0.00031 -0.00107 -0.00554 -0.00663 1.87004 A35 1.79270 0.00001 -0.00020 -0.00428 -0.00447 1.78823 A36 1.97018 0.00006 0.00012 0.00227 0.00238 1.97256 A37 1.92204 0.00026 0.00050 0.00400 0.00451 1.92655 A38 1.97987 -0.00002 0.00080 0.00067 0.00152 1.98140 A39 1.91041 0.00003 -0.00048 0.00182 0.00129 1.91170 A40 1.88718 -0.00032 -0.00070 -0.00410 -0.00481 1.88237 A41 1.81643 0.00108 0.00192 0.00926 0.01120 1.82763 A42 1.91862 -0.00010 -0.00026 -0.00111 -0.00140 1.91722 A43 1.93661 -0.00067 -0.00111 -0.00349 -0.00475 1.93186 A44 1.91395 -0.00014 -0.00032 -0.00122 -0.00146 1.91249 A45 1.97593 0.00041 0.00091 0.00856 0.00937 1.98530 A46 1.90091 -0.00053 -0.00103 -0.01125 -0.01229 1.88862 A47 1.72529 0.00266 -0.00751 -0.00347 -0.01116 1.71413 A48 2.07728 -0.00191 -0.00214 -0.00659 -0.00876 2.06851 A49 2.12823 0.00110 0.00220 0.00375 0.00594 2.13418 A50 2.06499 0.00087 -0.00011 0.00460 0.00448 2.06946 A51 2.10781 -0.00027 -0.00001 -0.00124 -0.00126 2.10655 A52 2.09074 0.00031 0.00015 0.00163 0.00176 2.09250 A53 2.08463 -0.00004 -0.00013 -0.00040 -0.00055 2.08408 A54 2.10142 -0.00042 0.00023 -0.00188 -0.00165 2.09977 A55 2.08807 0.00007 -0.00036 0.00008 -0.00029 2.08778 A56 2.09370 0.00036 0.00012 0.00179 0.00190 2.09561 A57 2.08586 0.00005 -0.00029 0.00047 0.00017 2.08604 A58 2.09841 -0.00013 0.00007 -0.00085 -0.00079 2.09762 A59 2.09889 0.00008 0.00022 0.00042 0.00063 2.09952 A60 2.09346 0.00064 0.00022 0.00275 0.00297 2.09642 A61 2.09552 0.00006 0.00010 0.00100 0.00110 2.09662 A62 2.09419 -0.00071 -0.00032 -0.00373 -0.00405 2.09013 A63 2.11271 -0.00085 -0.00005 -0.00463 -0.00468 2.10803 A64 2.09250 0.00055 0.00071 0.00285 0.00357 2.09607 A65 2.07793 0.00031 -0.00066 0.00180 0.00114 2.07907 A66 2.19496 -0.01274 0.01279 -0.04929 -0.03853 2.15643 A67 1.99714 0.01176 -0.00730 0.05832 0.04974 2.04688 A68 2.05675 0.00164 -0.00273 0.01133 0.00786 2.06460 A69 2.11125 -0.00007 0.00104 -0.00398 -0.00259 2.10867 A70 2.10642 -0.00167 0.00195 -0.00916 -0.00743 2.09898 A71 2.06525 0.00174 -0.00302 0.01308 0.00987 2.07512 A72 2.09915 0.00004 0.00063 -0.00054 0.00011 2.09926 A73 2.08911 -0.00061 -0.00055 -0.00328 -0.00385 2.08526 A74 2.09493 0.00057 -0.00008 0.00382 0.00373 2.09866 A75 2.08664 -0.00026 -0.00086 0.00067 -0.00035 2.08629 A76 2.09839 0.00002 0.00042 -0.00099 -0.00049 2.09790 A77 2.09812 0.00024 0.00043 0.00037 0.00087 2.09899 A78 2.09560 0.00028 0.00021 0.00232 0.00254 2.09814 A79 2.09725 0.00023 0.00018 0.00109 0.00125 2.09850 A80 2.09034 -0.00052 -0.00039 -0.00342 -0.00383 2.08651 A81 2.11681 -0.00161 0.00168 -0.00957 -0.00754 2.10927 A82 2.08259 0.00215 -0.00021 0.01281 0.01241 2.09501 A83 2.08377 -0.00054 -0.00146 -0.00321 -0.00486 2.07891 A84 2.02962 0.00315 0.03044 0.05870 0.08941 2.11903 A85 2.22959 -0.01518 -0.03606 -0.11333 -0.15171 2.07788 A86 1.99692 0.01235 0.00705 0.06781 0.07547 2.07240 A87 2.16021 -0.00723 -0.00549 -0.04674 -0.05201 2.10820 A88 2.08476 0.00232 0.00526 0.01525 0.02048 2.10524 A89 2.03747 0.00492 0.00013 0.03162 0.03148 2.06895 A90 2.09245 -0.00085 -0.00017 0.00043 0.00013 2.09257 A91 2.09059 -0.00015 -0.00062 -0.00365 -0.00422 2.08637 A92 2.10009 0.00100 0.00080 0.00329 0.00413 2.10422 A93 2.06893 0.00132 0.00140 0.01636 0.01730 2.08623 A94 2.10692 -0.00047 -0.00027 -0.00672 -0.00677 2.10014 A95 2.10725 -0.00084 -0.00114 -0.00953 -0.01046 2.09679 A96 2.11302 -0.00171 -0.00226 -0.01077 -0.01343 2.09960 A97 2.09383 0.00125 0.00234 0.00775 0.01029 2.10411 A98 2.07633 0.00046 -0.00008 0.00302 0.00314 2.07947 A99 2.13449 -0.00384 -0.00053 -0.02667 -0.02724 2.10725 A100 2.09166 -0.00114 -0.00637 -0.01579 -0.02218 2.06948 A101 2.05703 0.00498 0.00690 0.04249 0.04940 2.10643 D1 0.07708 0.00042 -0.00112 0.00101 -0.00017 0.07691 D2 -1.94937 0.00022 -0.00195 -0.01207 -0.01391 -1.96328 D3 2.15816 0.00031 -0.00169 -0.01000 -0.01152 2.14664 D4 -2.39272 -0.00558 -0.00639 -0.04900 -0.05585 -2.44858 D5 1.86401 -0.00577 -0.00723 -0.06208 -0.06959 1.79441 D6 -0.31165 -0.00568 -0.00696 -0.06002 -0.06720 -0.37885 D7 1.89938 0.00276 -0.00096 0.03375 0.03264 1.93202 D8 -0.12708 0.00257 -0.00180 0.02067 0.01890 -0.10818 D9 -2.30273 0.00266 -0.00153 0.02274 0.02129 -2.28144 D10 -0.76194 0.00144 0.01276 0.04159 0.05412 -0.70782 D11 -2.78839 0.00125 0.01193 0.02850 0.04038 -2.74802 D12 1.31914 0.00133 0.01220 0.03057 0.04277 1.36191 D13 -0.08067 -0.00060 0.00106 -0.00152 -0.00031 -0.08097 D14 1.14838 0.00016 0.00197 0.01753 0.02097 1.16936 D15 -1.81334 -0.00184 0.00516 -0.01854 -0.01445 -1.82779 D16 2.65602 0.00517 0.00168 0.04268 0.04320 2.69921 D17 1.54632 0.00269 0.00519 0.05158 0.05793 1.60425 D18 -1.42183 0.00223 0.00553 0.03924 0.04594 -1.37589 D19 0.42081 0.00187 -0.00166 0.02870 0.02699 0.44781 D20 -2.54734 0.00141 -0.00133 0.01636 0.01501 -2.53234 D21 -2.90779 0.00484 -0.00493 0.07550 0.07050 -2.83729 D22 0.40724 0.00438 -0.00459 0.06316 0.05851 0.46575 D23 -1.04086 -0.00506 0.01065 0.00737 0.01695 -1.02391 D24 2.27417 -0.00552 0.01098 -0.00497 0.00496 2.27913 D25 2.40792 -0.00279 -0.00988 -0.05179 -0.06213 2.34579 D26 -1.01998 0.00063 -0.00079 0.03509 0.03373 -0.98625 D27 -2.54108 -0.00152 -0.00214 -0.02637 -0.02851 -2.56959 D28 0.31421 0.00190 0.00694 0.06051 0.06735 0.38155 D29 0.72957 -0.00447 -0.00081 -0.06616 -0.06530 0.66426 D30 -2.69833 -0.00105 0.00828 0.02072 0.03055 -2.66778 D31 -0.98842 0.00158 -0.01916 -0.03435 -0.05451 -1.04293 D32 1.86686 0.00500 -0.01008 0.05253 0.04135 1.90821 D33 -2.48914 0.00051 0.00120 0.01375 0.01234 -2.47680 D34 0.91599 -0.00316 -0.00974 -0.06241 -0.07069 0.84530 D35 2.99632 0.00177 0.00937 0.04707 0.05490 3.05122 D36 0.11826 -0.00190 -0.00158 -0.02909 -0.02812 0.09014 D37 -0.86547 0.00834 0.01568 0.10633 0.11991 -0.74556 D38 2.53965 0.00467 0.00473 0.03017 0.03688 2.57654 D39 1.13592 -0.00214 0.01663 0.01100 0.02571 1.16163 D40 -1.74213 -0.00581 0.00568 -0.06517 -0.05732 -1.79945 D41 -2.10440 -0.00207 -0.00288 -0.03213 -0.03520 -2.13960 D42 1.91194 0.00044 0.00322 0.00673 0.00981 1.92175 D43 -0.09030 -0.00040 0.00119 -0.00108 0.00018 -0.09012 D44 -0.08793 -0.00194 -0.00368 -0.03196 -0.03597 -0.12391 D45 -2.35478 0.00057 0.00242 0.00690 0.00903 -2.34575 D46 1.92616 -0.00027 0.00039 -0.00091 -0.00060 1.92557 D47 2.10027 -0.00091 -0.00125 -0.01741 -0.01876 2.08151 D48 -0.16657 0.00160 0.00485 0.02145 0.02624 -0.14033 D49 -2.16882 0.00076 0.00282 0.01364 0.01662 -2.15220 D50 -2.39331 0.00184 0.00577 0.02995 0.03590 -2.35741 D51 1.82556 0.00177 0.00506 0.03004 0.03513 1.86069 D52 -0.25950 0.00210 0.00663 0.03775 0.04444 -0.21506 D53 -0.03881 -0.00003 0.00040 -0.00734 -0.00687 -0.04568 D54 -2.10313 -0.00010 -0.00031 -0.00725 -0.00764 -2.11076 D55 2.09500 0.00023 0.00125 0.00046 0.00167 2.09667 D56 2.01156 -0.00088 -0.00540 -0.00956 -0.01474 1.99682 D57 -0.05275 -0.00096 -0.00612 -0.00948 -0.01551 -0.06826 D58 -2.13781 -0.00062 -0.00455 -0.00177 -0.00620 -2.14401 D59 2.82732 -0.00078 -0.00445 -0.01108 -0.01515 2.81216 D60 0.77868 -0.00116 -0.00498 -0.01412 -0.01885 0.75983 D61 -1.32510 0.00000 -0.00278 0.00294 0.00039 -1.32471 D62 0.45823 0.00021 -0.00024 0.01095 0.01065 0.46888 D63 -1.59040 -0.00016 -0.00078 0.00790 0.00695 -1.58345 D64 2.58900 0.00100 0.00142 0.02497 0.02619 2.61519 D65 -1.59340 0.00095 0.00493 0.00601 0.01108 -1.58232 D66 2.64116 0.00057 0.00440 0.00297 0.00739 2.64854 D67 0.53737 0.00173 0.00660 0.02004 0.02663 0.56400 D68 0.09725 0.00094 -0.00105 0.00307 0.00183 0.09909 D69 2.24716 0.00287 0.00315 0.02696 0.02997 2.27713 D70 -2.02157 0.00080 -0.00264 0.01347 0.01066 -2.01092 D71 -0.39528 0.00015 -0.00009 0.00323 0.00318 -0.39209 D72 1.64164 0.00024 0.00021 0.00681 0.00701 1.64865 D73 -2.54557 -0.00037 -0.00064 -0.00027 -0.00091 -2.54647 D74 1.63457 0.00078 0.00099 0.01109 0.01213 1.64669 D75 -2.61170 0.00087 0.00129 0.01466 0.01595 -2.59575 D76 -0.51572 0.00026 0.00044 0.00759 0.00804 -0.50769 D77 -2.54112 0.00004 -0.00031 -0.00186 -0.00214 -2.54325 D78 -0.50420 0.00013 -0.00002 0.00171 0.00169 -0.50251 D79 1.59178 -0.00048 -0.00086 -0.00536 -0.00623 1.58555 D80 0.67736 0.00013 -0.00051 0.00142 0.00080 0.67817 D81 2.81601 0.00016 0.00040 0.00070 0.00103 2.81705 D82 -1.35614 -0.00002 -0.00007 -0.00017 -0.00029 -1.35644 D83 -1.36801 -0.00017 -0.00099 -0.00261 -0.00364 -1.37165 D84 0.77064 -0.00014 -0.00008 -0.00334 -0.00341 0.76723 D85 2.88167 -0.00032 -0.00054 -0.00420 -0.00474 2.87693 D86 2.82754 0.00007 -0.00023 0.00003 -0.00025 2.82729 D87 -1.31699 0.00009 0.00068 -0.00070 -0.00002 -1.31701 D88 0.79404 -0.00009 0.00021 -0.00156 -0.00135 0.79269 D89 -0.70398 -0.00044 -0.00039 -0.01116 -0.01156 -0.71553 D90 1.34789 -0.00004 0.00018 -0.00808 -0.00787 1.34002 D91 -2.80853 -0.00054 -0.00076 -0.01756 -0.01834 -2.82687 D92 -2.83608 -0.00051 -0.00084 -0.01148 -0.01234 -2.84842 D93 -0.78421 -0.00012 -0.00027 -0.00840 -0.00865 -0.79286 D94 1.34255 -0.00062 -0.00121 -0.01788 -0.01913 1.32342 D95 1.33784 -0.00012 -0.00013 -0.00798 -0.00813 1.32971 D96 -2.89348 0.00028 0.00044 -0.00490 -0.00444 -2.89792 D97 -0.76671 -0.00023 -0.00050 -0.01438 -0.01492 -0.78163 D98 -2.98686 -0.00014 -0.00017 -0.00236 -0.00250 -2.98936 D99 0.15468 0.00034 0.00101 0.00759 0.00864 0.16331 D100 -0.01239 0.00034 -0.00026 0.00950 0.00925 -0.00314 D101 3.12915 0.00082 0.00092 0.01945 0.02039 -3.13365 D102 2.98687 0.00006 0.00023 0.00606 0.00635 2.99323 D103 -0.14419 -0.00006 -0.00025 0.00319 0.00298 -0.14121 D104 0.01755 -0.00013 0.00076 -0.00513 -0.00438 0.01317 D105 -3.11352 -0.00025 0.00028 -0.00800 -0.00775 -3.12127 D106 -0.00017 -0.00029 -0.00025 -0.00694 -0.00717 -0.00735 D107 -3.14080 0.00003 0.00041 0.00021 0.00063 -3.14017 D108 3.14147 -0.00077 -0.00143 -0.01686 -0.01826 3.12322 D109 0.00084 -0.00045 -0.00077 -0.00970 -0.01045 -0.00961 D110 0.00795 0.00001 0.00027 -0.00034 -0.00007 0.00788 D111 -3.14025 0.00026 0.00052 0.00586 0.00638 -3.13387 D112 -3.13461 -0.00032 -0.00040 -0.00752 -0.00791 3.14067 D113 0.00037 -0.00007 -0.00014 -0.00132 -0.00146 -0.00108 D114 -0.00286 0.00020 0.00023 0.00472 0.00494 0.00208 D115 3.13130 0.00032 0.00027 0.00805 0.00833 3.13963 D116 -3.13784 -0.00005 -0.00003 -0.00148 -0.00151 -3.13935 D117 -0.00369 0.00007 0.00002 0.00186 0.00188 -0.00180 D118 -0.01007 -0.00014 -0.00075 -0.00193 -0.00267 -0.01275 D119 3.12108 -0.00002 -0.00026 0.00093 0.00068 3.12176 D120 3.13895 -0.00026 -0.00080 -0.00528 -0.00608 3.13287 D121 -0.01308 -0.00014 -0.00031 -0.00243 -0.00273 -0.01581 D122 2.83623 0.00598 0.00802 0.11322 0.11956 2.95579 D123 -0.33069 0.00548 0.00459 0.11025 0.11352 -0.21717 D124 -0.01030 0.00109 -0.00060 0.01729 0.01676 0.00646 D125 3.10597 0.00059 -0.00403 0.01432 0.01072 3.11669 D126 -2.86374 -0.00195 -0.01035 -0.08943 -0.10180 -2.96554 D127 0.27293 -0.00191 -0.01032 -0.08360 -0.09562 0.17731 D128 0.01569 -0.00153 0.00129 -0.02137 -0.01977 -0.00408 D129 -3.13082 -0.00149 0.00132 -0.01555 -0.01359 3.13877 D130 -0.00512 -0.00025 -0.00092 -0.00710 -0.00825 -0.01337 D131 3.13636 -0.00029 -0.00083 -0.00327 -0.00405 3.13230 D132 -3.12197 0.00028 0.00243 -0.00388 -0.00205 -3.12402 D133 0.01951 0.00025 0.00251 -0.00005 0.00215 0.02166 D134 0.01546 -0.00021 0.00177 0.00020 0.00216 0.01762 D135 -3.13412 0.00022 0.00089 0.00705 0.00807 -3.12605 D136 -3.12602 -0.00017 0.00168 -0.00365 -0.00207 -3.12808 D137 0.00759 0.00026 0.00080 0.00321 0.00384 0.01143 D138 -0.01014 -0.00021 -0.00108 -0.00411 -0.00510 -0.01524 D139 3.13215 0.00048 -0.00115 0.00418 0.00278 3.13493 D140 3.13944 -0.00064 -0.00020 -0.01096 -0.01101 3.12843 D141 -0.00145 0.00006 -0.00027 -0.00267 -0.00313 -0.00458 D142 -0.00565 0.00113 -0.00047 0.01516 0.01423 0.00858 D143 3.14086 0.00108 -0.00050 0.00928 0.00807 -3.13426 D144 3.13524 0.00044 -0.00040 0.00690 0.00642 -3.14153 D145 -0.00143 0.00039 -0.00043 0.00103 0.00025 -0.00118 D146 -2.88877 -0.00075 0.00004 -0.05692 -0.06564 -2.95441 D147 0.29552 -0.00094 0.00414 -0.06130 -0.06501 0.23051 D148 0.02464 -0.00162 -0.00075 -0.01888 -0.01741 0.00723 D149 -3.07426 -0.00181 0.00335 -0.02327 -0.01678 -3.09104 D150 2.86172 0.00401 0.01309 0.09393 0.10185 2.96357 D151 -0.27677 0.00312 0.01225 0.08200 0.09089 -0.18588 D152 -0.02049 0.00148 -0.00065 0.01949 0.01811 -0.00238 D153 3.12421 0.00058 -0.00149 0.00757 0.00714 3.13136 D154 -0.00838 0.00092 0.00190 0.00898 0.00851 0.00014 D155 -3.13842 0.00034 0.00128 0.00156 0.00205 -3.13637 D156 3.09158 0.00106 -0.00206 0.01295 0.00770 3.09929 D157 -0.03846 0.00048 -0.00267 0.00553 0.00124 -0.03722 D158 -0.01337 0.00023 -0.00144 0.00250 0.00104 -0.01233 D159 -3.14136 -0.00037 -0.00087 -0.00595 -0.00609 3.13574 D160 3.11661 0.00081 -0.00084 0.00992 0.00751 3.12412 D161 -0.01138 0.00021 -0.00027 0.00147 0.00038 -0.01100 D162 0.01721 -0.00029 0.00017 -0.00133 -0.00002 0.01719 D163 -3.12805 -0.00030 0.00119 -0.00237 -0.00086 -3.12891 D164 -3.13799 0.00031 -0.00040 0.00715 0.00712 -3.13087 D165 -0.00006 0.00030 0.00063 0.00610 0.00628 0.00621 D166 0.00044 -0.00071 0.00088 -0.01093 -0.01029 -0.00985 D167 3.13898 0.00016 0.00164 0.00068 0.00078 3.13977 D168 -3.13751 -0.00071 -0.00015 -0.00990 -0.00948 3.13619 D169 0.00103 0.00016 0.00061 0.00170 0.00160 0.00262 Item Value Threshold Converged? Maximum Force 0.018002 0.000450 NO RMS Force 0.002864 0.000300 NO Maximum Displacement 0.795659 0.001800 NO RMS Displacement 0.170983 0.001200 NO Predicted change in Energy=-1.247011D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C24H25OP Framework group C1[X(C24H25OP)] Deg. of freedom 147 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 -0.016636 0.059406 -0.220540 2 6 0 -1.290507 0.729777 -1.504981 3 6 0 -2.420876 0.501541 -0.496390 4 6 0 -3.620281 -0.418499 -0.882415 5 6 0 -4.905575 0.320302 -0.436314 6 6 0 -4.421160 1.289605 0.655449 7 6 0 -3.071544 1.768628 0.098379 8 1 0 -3.242700 2.507987 -0.695936 9 1 0 -2.419896 2.220465 0.851072 10 1 0 -5.127566 2.103496 0.849606 11 1 0 -4.259076 0.752953 1.598265 12 1 0 -5.317203 0.896759 -1.274999 13 1 0 -5.692343 -0.360242 -0.095525 14 1 0 -3.514501 -1.357168 -0.331825 15 1 0 -3.639781 -0.655223 -1.951276 16 8 0 -1.605403 -0.151020 0.538658 17 1 0 -1.353599 0.113980 -2.409831 18 1 0 -1.135692 1.765399 -1.817658 19 6 0 1.248651 1.377016 -0.714848 20 6 0 1.263530 2.586381 -0.010927 21 6 0 2.046414 3.653683 -0.446864 22 6 0 2.835186 3.527136 -1.590018 23 6 0 2.828126 2.327769 -2.299959 24 6 0 2.034713 1.263842 -1.869172 25 1 0 2.027253 0.342196 -2.445539 26 1 0 3.437529 2.219010 -3.193038 27 1 0 3.450122 4.357896 -1.923946 28 1 0 2.045790 4.584446 0.113896 29 1 0 0.667445 2.695251 0.891759 30 6 0 0.533997 -1.553011 -0.925704 31 6 0 1.876249 -1.953298 -0.988858 32 6 0 2.215552 -3.260998 -1.325861 33 6 0 1.219891 -4.199103 -1.590983 34 6 0 -0.117782 -3.814478 -1.537290 35 6 0 -0.457944 -2.505901 -1.203031 36 1 0 -1.501544 -2.228565 -1.159993 37 1 0 -0.902850 -4.534823 -1.747963 38 1 0 1.485675 -5.222550 -1.839639 39 1 0 3.262489 -3.545246 -1.376770 40 1 0 2.670243 -1.236621 -0.802959 41 6 0 0.625225 -0.051527 1.580270 42 6 0 1.999409 -0.066318 1.867694 43 6 0 2.457019 -0.368422 3.148733 44 6 0 1.542232 -0.661338 4.164304 45 6 0 0.173859 -0.633593 3.887154 46 6 0 -0.276866 -0.336718 2.604171 47 1 0 -1.343911 -0.314961 2.380254 48 1 0 -0.552341 -0.847058 4.667142 49 1 0 1.891419 -0.903126 5.164148 50 1 0 3.524917 -0.369241 3.349857 51 1 0 2.727779 0.197207 1.104489 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2033853 0.1764410 0.1600617 Standard basis: 6-31G(d) (6D, 7F) There are 444 symmetry adapted cartesian basis functions of A symmetry. There are 444 symmetry adapted basis functions of A symmetry. 444 basis functions, 852 primitive gaussians, 444 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2522.1447579852 Hartrees. NAtoms= 51 NActive= 51 NUniq= 51 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= 444 RedAO= T EigKep= 4.67D-04 NBF= 444 NBsUse= 444 1.00D-06 EigRej= -1.00D+00 NBFU= 444 Initial guess from the checkpoint file: "/scratch/webmo-5066/610391/Gau-1195.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.996562 0.025015 0.076508 -0.019619 Ang= 9.50 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1346.12573776 A.U. after 13 cycles NFock= 13 Conv=0.49D-08 -V/T= 2.0082 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 0.009436083 0.018967143 -0.002981669 2 6 0.005717936 -0.003504343 0.002938341 3 6 0.000407695 -0.002890897 -0.005365804 4 6 0.000432418 0.000734726 0.001766702 5 6 -0.001124044 0.000646110 -0.000387694 6 6 -0.001410688 0.000140491 -0.000055977 7 6 0.001697363 -0.000068449 0.001044803 8 1 -0.000352033 -0.000201225 0.000084055 9 1 -0.000493165 0.001355428 0.000420014 10 1 0.000160019 0.000531991 -0.000185690 11 1 0.000610290 -0.000360297 -0.000112074 12 1 0.000145767 -0.000053135 0.000329668 13 1 0.000166996 -0.000378619 -0.000228657 14 1 -0.000203685 -0.000807402 -0.000611370 15 1 -0.000507902 -0.000412775 -0.000456518 16 8 -0.017403503 -0.012809773 0.031733607 17 1 0.000276730 -0.000271587 -0.001367398 18 1 0.000832039 0.001208124 -0.000818860 19 6 -0.003829723 -0.007986414 -0.003000378 20 6 0.000734267 0.000862255 -0.000791072 21 6 0.000254489 0.002058883 0.000022243 22 6 -0.000946316 0.000970897 0.000087933 23 6 -0.001234426 -0.000027210 0.000126310 24 6 -0.000855319 -0.000490958 0.001898576 25 1 -0.000140989 0.000437022 0.000388015 26 1 -0.000584663 -0.000094937 -0.000206243 27 1 -0.000363447 0.000275024 0.000080527 28 1 -0.000027848 0.000507602 0.000155069 29 1 0.000254370 0.000219615 -0.000488773 30 6 0.008092603 -0.000652610 -0.004018696 31 6 -0.003279990 0.003512525 0.001555486 32 6 -0.001634200 -0.000466781 -0.000441194 33 6 -0.000504226 -0.001534070 -0.000497540 34 6 0.000024912 -0.001648181 0.000770132 35 6 -0.003183061 0.000582044 0.000626620 36 1 0.002915644 0.000781311 0.000829201 37 1 0.000193449 -0.000481874 0.000092074 38 1 -0.000128783 -0.000351197 -0.000092692 39 1 -0.000237819 -0.000084142 -0.000461142 40 1 0.002261062 -0.000016446 -0.001107239 41 6 -0.011404808 -0.010654564 0.000194132 42 6 -0.000697398 0.003145206 0.001272418 43 6 0.001879037 0.000528995 -0.000141399 44 6 0.000723798 -0.000007655 0.000324922 45 6 -0.000553099 0.002251021 -0.005335189 46 6 0.014181368 0.003440849 -0.001739771 47 1 -0.001924223 0.003872124 -0.013371412 48 1 0.000427919 0.000394986 -0.001289893 49 1 -0.000070380 0.000393753 -0.000849539 50 1 0.000445183 0.000206293 -0.000802585 51 1 0.000824303 -0.001768877 0.000465620 ------------------------------------------------------------------- Cartesian Forces: Max 0.031733607 RMS 0.004433540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044103561 RMS 0.004603094 Search for a local minimum. Step number 5 out of a maximum of 306 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -6.39D-03 DEPred=-1.25D-02 R= 5.13D-01 TightC=F SS= 1.41D+00 RLast= 5.29D-01 DXNew= 1.4270D+00 1.5876D+00 Trust test= 5.13D-01 RLast= 5.29D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00372 0.00478 0.00518 0.00549 0.00635 Eigenvalues --- 0.00670 0.01630 0.01667 0.01800 0.01860 Eigenvalues --- 0.02057 0.02135 0.02734 0.02840 0.02846 Eigenvalues --- 0.02850 0.02851 0.02854 0.02854 0.02855 Eigenvalues --- 0.02855 0.02855 0.02856 0.02856 0.02856 Eigenvalues --- 0.02856 0.02856 0.02857 0.02857 0.02857 Eigenvalues --- 0.02857 0.02858 0.02858 0.02859 0.02859 Eigenvalues --- 0.02918 0.03363 0.03780 0.04028 0.04179 Eigenvalues --- 0.04314 0.04414 0.04575 0.05054 0.05213 Eigenvalues --- 0.05402 0.05616 0.05756 0.06121 0.06594 Eigenvalues --- 0.06694 0.06949 0.07047 0.07320 0.07929 Eigenvalues --- 0.08607 0.09096 0.09645 0.11090 0.11534 Eigenvalues --- 0.11962 0.13499 0.14349 0.15977 0.15990 Eigenvalues --- 0.15997 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16115 0.16177 0.18956 0.20507 Eigenvalues --- 0.20809 0.21988 0.21999 0.21999 0.22000 Eigenvalues --- 0.22003 0.22025 0.22881 0.23057 0.23307 Eigenvalues --- 0.23340 0.23435 0.23912 0.24071 0.24639 Eigenvalues --- 0.26245 0.27054 0.27620 0.27914 0.29187 Eigenvalues --- 0.29263 0.29644 0.30322 0.31907 0.31925 Eigenvalues --- 0.31960 0.31979 0.32031 0.32096 0.32134 Eigenvalues --- 0.32136 0.32288 0.32306 0.32646 0.33239 Eigenvalues --- 0.33241 0.33243 0.33246 0.33251 0.33258 Eigenvalues --- 0.33260 0.33263 0.33277 0.33457 0.33531 Eigenvalues --- 0.33548 0.33560 0.35085 0.42430 0.50475 Eigenvalues --- 0.50485 0.50535 0.50706 0.50802 0.53003 Eigenvalues --- 0.56385 0.56479 0.56674 0.56700 0.56729 Eigenvalues --- 0.56749 0.56763 0.56775 0.56787 0.56789 Eigenvalues --- 0.57088 0.58784 RFO step: Lambda=-1.78928018D-02 EMin= 3.71867431D-03 Quartic linear search produced a step of -0.29352. Iteration 1 RMS(Cart)= 0.13063858 RMS(Int)= 0.00315672 Iteration 2 RMS(Cart)= 0.00752475 RMS(Int)= 0.00062447 Iteration 3 RMS(Cart)= 0.00002847 RMS(Int)= 0.00062442 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00062442 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.64572 0.00547 -0.00821 0.04236 0.03377 3.67949 R2 3.35118 0.00118 0.01367 -0.02951 -0.01593 3.33525 R3 3.57622 0.00292 0.00131 0.00171 0.00302 3.57924 R4 3.48466 -0.00027 0.00515 -0.00345 0.00170 3.48636 R5 3.61882 0.01951 0.03642 0.00243 0.03886 3.65768 R6 2.89510 -0.00873 -0.00223 -0.02063 -0.02262 2.87247 R7 2.07176 -0.00028 0.00206 -0.00568 -0.00361 2.06815 R8 2.06512 0.00017 0.00114 -0.00161 -0.00047 2.06465 R9 2.94825 -0.00001 -0.00507 0.01305 0.00797 2.95623 R10 2.91694 0.00172 -0.00259 0.00978 0.00718 2.92412 R11 2.77870 -0.00942 0.00345 -0.03309 -0.02927 2.74943 R12 2.92561 -0.00063 0.00015 -0.00168 -0.00152 2.92409 R13 2.06615 0.00080 0.00102 -0.00082 0.00020 2.06635 R14 2.06913 0.00035 0.00063 -0.00071 -0.00009 2.06904 R15 2.90683 -0.00001 -0.00009 0.00036 0.00029 2.90712 R16 2.07451 0.00025 0.00086 -0.00153 -0.00067 2.07385 R17 2.06861 0.00034 0.00083 -0.00123 -0.00040 2.06821 R18 2.90382 -0.00090 0.00134 -0.00573 -0.00439 2.89943 R19 2.06934 0.00027 0.00086 -0.00144 -0.00058 2.06876 R20 2.07282 0.00047 0.00078 -0.00086 -0.00007 2.07275 R21 2.07602 0.00019 0.00061 -0.00101 -0.00040 2.07562 R22 2.06607 0.00076 0.00037 0.00083 0.00120 2.06728 R23 2.64446 0.00315 0.00076 0.00229 0.00305 2.64752 R24 2.64775 0.00245 0.00257 -0.00257 0.00000 2.64776 R25 2.63350 0.00233 0.00152 -0.00050 0.00103 2.63452 R26 2.05452 0.00034 0.00099 -0.00195 -0.00096 2.05356 R27 2.63546 0.00133 0.00167 -0.00199 -0.00032 2.63514 R28 2.05344 0.00049 0.00097 -0.00158 -0.00062 2.05282 R29 2.63381 0.00153 0.00103 -0.00013 0.00089 2.63470 R30 2.05261 0.00046 0.00111 -0.00200 -0.00089 2.05172 R31 2.63684 0.00232 0.00173 -0.00110 0.00062 2.63747 R32 2.05346 0.00058 0.00120 -0.00208 -0.00088 2.05257 R33 2.05424 -0.00041 0.00122 -0.00379 -0.00257 2.05167 R34 2.64957 0.00115 0.00326 -0.00476 -0.00133 2.64823 R35 2.65159 0.00049 0.00082 -0.00006 0.00093 2.65251 R36 2.63125 0.00233 0.00164 -0.00072 0.00092 2.63217 R37 2.05156 -0.00073 -0.00341 0.00400 0.00059 2.05215 R38 2.63322 0.00198 0.00121 -0.00035 0.00069 2.63391 R39 2.05230 0.00051 0.00098 -0.00155 -0.00057 2.05173 R40 2.63221 0.00185 0.00113 -0.00058 0.00038 2.63259 R41 2.05269 0.00037 0.00100 -0.00181 -0.00081 2.05189 R42 2.63196 0.00242 0.00124 0.00013 0.00137 2.63333 R43 2.05243 0.00052 0.00087 -0.00126 -0.00039 2.05204 R44 2.04219 0.00256 0.00290 -0.00316 -0.00026 2.04193 R45 2.65317 0.00310 0.00585 -0.00520 0.00071 2.65388 R46 2.63444 0.01839 0.01372 -0.00026 0.01353 2.64797 R47 2.63326 0.00191 0.00098 -0.00069 0.00028 2.63354 R48 2.05490 -0.00095 -0.00366 0.00334 -0.00032 2.05458 R49 2.64158 -0.00462 -0.00327 -0.00103 -0.00436 2.63722 R50 2.05351 0.00045 0.00142 -0.00273 -0.00130 2.05221 R51 2.63888 -0.00425 -0.00191 -0.00293 -0.00492 2.63396 R52 2.05284 0.00078 0.00137 -0.00201 -0.00064 2.05220 R53 2.63027 0.00723 0.00362 0.00140 0.00503 2.63530 R54 2.05391 0.00046 0.00120 -0.00207 -0.00088 2.05303 R55 2.06075 -0.01287 -0.00520 -0.01076 -0.01596 2.04479 A1 1.30227 -0.00843 -0.00668 -0.01196 -0.01819 1.28409 A2 1.59644 0.00741 -0.00648 0.02010 0.01375 1.61019 A3 1.81977 -0.00387 -0.00402 -0.03187 -0.03602 1.78376 A4 2.62100 0.01526 -0.01018 0.09511 0.08501 2.70601 A5 2.48723 0.00358 -0.01973 0.06553 0.04473 2.53196 A6 1.90443 -0.00301 -0.00888 -0.00671 -0.01556 1.88888 A7 1.46141 0.02101 0.00466 0.07804 0.08161 1.54302 A8 1.88522 -0.00122 0.02720 -0.06387 -0.03687 1.84836 A9 1.63270 -0.01004 -0.00978 0.00359 -0.00891 1.62379 A10 1.78121 -0.00919 0.01439 -0.05496 -0.04032 1.74089 A11 1.56791 0.00412 0.01242 -0.01488 -0.00291 1.56500 A12 1.97395 -0.00092 -0.00364 -0.00054 -0.00445 1.96950 A13 2.01114 -0.00247 -0.00111 -0.00677 -0.00744 2.00370 A14 2.00118 -0.00263 -0.00824 0.01318 0.00538 2.00656 A15 2.01980 0.00004 -0.00276 0.01033 0.00743 2.02723 A16 1.88000 0.00172 0.00343 -0.00235 0.00097 1.88097 A17 2.08540 -0.00033 -0.00246 0.00549 0.00324 2.08863 A18 2.02907 0.00131 0.00600 -0.01450 -0.00873 2.02034 A19 1.69143 -0.00298 -0.00899 0.00948 0.00065 1.69208 A20 1.82901 -0.00061 0.00579 -0.01705 -0.01123 1.81778 A21 1.91645 0.00074 -0.00273 0.01264 0.01013 1.92658 A22 1.90376 0.00214 0.00045 0.00992 0.01009 1.91385 A23 1.86035 0.00006 -0.00251 0.00674 0.00420 1.86456 A24 1.88315 -0.00020 -0.00176 0.00386 0.00210 1.88525 A25 1.96354 -0.00015 0.00053 -0.00265 -0.00212 1.96142 A26 1.92294 0.00038 0.00169 -0.00267 -0.00097 1.92197 A27 1.94945 0.00020 -0.00090 0.00514 0.00425 1.95371 A28 1.88357 -0.00028 0.00288 -0.01029 -0.00741 1.87616 A29 1.81706 0.00054 0.00029 0.00002 0.00031 1.81737 A30 1.91957 -0.00001 -0.00098 0.00348 0.00251 1.92207 A31 1.97113 -0.00038 0.00080 -0.00425 -0.00345 1.96768 A32 1.90649 -0.00029 -0.00071 0.00218 0.00147 1.90796 A33 1.97919 0.00006 -0.00151 0.00433 0.00282 1.98201 A34 1.87004 0.00008 0.00194 -0.00525 -0.00330 1.86674 A35 1.78823 -0.00030 0.00131 -0.00498 -0.00368 1.78455 A36 1.97256 0.00014 -0.00070 0.00310 0.00240 1.97496 A37 1.92655 0.00007 -0.00132 0.00337 0.00205 1.92860 A38 1.98140 -0.00010 -0.00045 0.00013 -0.00032 1.98108 A39 1.91170 0.00039 -0.00038 0.00317 0.00279 1.91449 A40 1.88237 -0.00018 0.00141 -0.00437 -0.00296 1.87941 A41 1.82763 0.00012 -0.00329 0.00838 0.00506 1.83269 A42 1.91722 -0.00016 0.00041 -0.00362 -0.00319 1.91403 A43 1.93186 0.00017 0.00139 -0.00071 0.00067 1.93253 A44 1.91249 0.00003 0.00043 -0.00115 -0.00072 1.91178 A45 1.98530 0.00012 -0.00275 0.00973 0.00697 1.99227 A46 1.88862 -0.00028 0.00361 -0.01230 -0.00869 1.87993 A47 1.71413 0.00700 0.00328 0.01691 0.02009 1.73422 A48 2.06851 -0.00100 0.00257 -0.00939 -0.00681 2.06171 A49 2.13418 0.00283 -0.00174 0.00987 0.00813 2.14231 A50 2.06946 -0.00184 -0.00131 -0.00028 -0.00158 2.06788 A51 2.10655 0.00119 0.00037 0.00206 0.00242 2.10897 A52 2.09250 -0.00051 -0.00052 -0.00009 -0.00062 2.09188 A53 2.08408 -0.00068 0.00016 -0.00211 -0.00197 2.08211 A54 2.09977 -0.00023 0.00048 -0.00209 -0.00161 2.09816 A55 2.08778 0.00028 0.00009 0.00068 0.00076 2.08854 A56 2.09561 -0.00005 -0.00056 0.00136 0.00080 2.09641 A57 2.08604 -0.00019 -0.00005 -0.00064 -0.00069 2.08535 A58 2.09762 0.00015 0.00023 -0.00013 0.00010 2.09772 A59 2.09952 0.00004 -0.00019 0.00077 0.00059 2.10011 A60 2.09642 0.00047 -0.00087 0.00348 0.00261 2.09903 A61 2.09662 -0.00029 -0.00032 0.00032 -0.00000 2.09662 A62 2.09013 -0.00017 0.00119 -0.00379 -0.00260 2.08753 A63 2.10803 0.00060 0.00137 -0.00260 -0.00123 2.10680 A64 2.09607 -0.00002 -0.00105 0.00288 0.00183 2.09790 A65 2.07907 -0.00059 -0.00033 -0.00025 -0.00058 2.07849 A66 2.15643 -0.00255 0.01131 -0.01196 -0.00208 2.15435 A67 2.04688 0.00236 -0.01460 0.03074 0.01467 2.06155 A68 2.06460 0.00047 -0.00231 0.00256 -0.00041 2.06420 A69 2.10867 -0.00017 0.00076 -0.00116 -0.00004 2.10863 A70 2.09898 -0.00021 0.00218 -0.00232 -0.00035 2.09863 A71 2.07512 0.00039 -0.00290 0.00312 0.00001 2.07513 A72 2.09926 -0.00005 -0.00003 0.00142 0.00143 2.10069 A73 2.08526 0.00011 0.00113 -0.00323 -0.00212 2.08314 A74 2.09866 -0.00006 -0.00110 0.00181 0.00069 2.09935 A75 2.08629 -0.00016 0.00010 -0.00179 -0.00182 2.08447 A76 2.09790 0.00010 0.00014 0.00052 0.00073 2.09863 A77 2.09899 0.00006 -0.00025 0.00127 0.00109 2.10008 A78 2.09814 -0.00019 -0.00075 0.00126 0.00055 2.09869 A79 2.09850 -0.00002 -0.00037 0.00086 0.00048 2.09898 A80 2.08651 0.00021 0.00112 -0.00215 -0.00104 2.08547 A81 2.10927 0.00011 0.00221 -0.00238 0.00021 2.10949 A82 2.09501 -0.00049 -0.00364 0.00580 0.00197 2.09697 A83 2.07891 0.00038 0.00143 -0.00342 -0.00218 2.07673 A84 2.11903 -0.02932 -0.02624 -0.02780 -0.05518 2.06385 A85 2.07788 0.04410 0.04453 0.03653 0.08088 2.15876 A86 2.07240 -0.01445 -0.02215 0.00612 -0.01658 2.05582 A87 2.10820 0.00886 0.01527 -0.00454 0.01087 2.11908 A88 2.10524 -0.00537 -0.00601 -0.00118 -0.00741 2.09783 A89 2.06895 -0.00350 -0.00924 0.00503 -0.00425 2.06470 A90 2.09257 0.00222 -0.00004 0.00279 0.00283 2.09540 A91 2.08637 -0.00026 0.00124 -0.00263 -0.00143 2.08495 A92 2.10422 -0.00196 -0.00121 -0.00018 -0.00142 2.10280 A93 2.08623 -0.00194 -0.00508 -0.00105 -0.00610 2.08013 A94 2.10014 0.00045 0.00199 0.00052 0.00250 2.10264 A95 2.09679 0.00149 0.00307 0.00051 0.00357 2.10037 A96 2.09960 0.00323 0.00394 0.00136 0.00542 2.10501 A97 2.10411 -0.00299 -0.00302 -0.00117 -0.00424 2.09987 A98 2.07947 -0.00024 -0.00092 -0.00020 -0.00117 2.07830 A99 2.10725 0.00207 0.00800 -0.00475 0.00347 2.11072 A100 2.06948 0.00476 0.00651 0.00584 0.01224 2.08173 A101 2.10643 -0.00682 -0.01450 -0.00116 -0.01579 2.09063 D1 0.07691 0.00140 0.00005 0.00172 0.00138 0.07829 D2 -1.96328 0.00254 0.00408 -0.00567 -0.00225 -1.96554 D3 2.14664 0.00302 0.00338 0.00376 0.00638 2.15302 D4 -2.44858 -0.00216 0.01639 -0.06516 -0.04824 -2.49681 D5 1.79441 -0.00101 0.02043 -0.07255 -0.05187 1.74255 D6 -0.37885 -0.00053 0.01973 -0.06312 -0.04323 -0.42208 D7 1.93202 -0.00251 -0.00958 -0.00078 -0.00971 1.92231 D8 -0.10818 -0.00137 -0.00555 -0.00817 -0.01334 -0.12152 D9 -2.28144 -0.00088 -0.00625 0.00126 -0.00471 -2.28615 D10 -0.70782 -0.00449 -0.01588 0.00874 -0.00630 -0.71411 D11 -2.74802 -0.00335 -0.01185 0.00135 -0.00993 -2.75794 D12 1.36191 -0.00286 -0.01255 0.01078 -0.00129 1.36061 D13 -0.08097 -0.00158 0.00009 -0.00240 -0.00193 -0.08291 D14 1.16936 -0.00321 -0.00616 -0.03119 -0.03952 1.12984 D15 -1.82779 0.00450 0.00424 0.03421 0.03877 -1.78902 D16 2.69921 0.00712 -0.01268 0.06620 0.05420 2.75341 D17 1.60425 0.00370 -0.01700 0.09775 0.07998 1.68424 D18 -1.37589 0.00393 -0.01348 0.09632 0.08207 -1.29382 D19 0.44781 0.00977 -0.00792 0.12579 0.11884 0.56665 D20 -2.53234 0.01000 -0.00440 0.12436 0.12093 -2.41141 D21 -2.83729 0.00201 -0.02069 0.06349 0.04242 -2.79488 D22 0.46575 0.00225 -0.01717 0.06206 0.04450 0.51025 D23 -1.02391 -0.01143 -0.00497 -0.00281 -0.00761 -1.03152 D24 2.27913 -0.01120 -0.00146 -0.00424 -0.00552 2.27361 D25 2.34579 0.00161 0.01824 -0.09992 -0.08168 2.26412 D26 -0.98625 0.00338 -0.00990 0.03238 0.02283 -0.96343 D27 -2.56959 -0.00919 0.00837 -0.12364 -0.11427 -2.68386 D28 0.38155 -0.00742 -0.01977 0.00865 -0.00977 0.37178 D29 0.66426 -0.00475 0.01917 -0.09187 -0.07464 0.58963 D30 -2.66778 -0.00298 -0.00897 0.04042 0.02987 -2.63792 D31 -1.04293 0.00973 0.01600 -0.05949 -0.04325 -1.08618 D32 1.90821 0.01150 -0.01214 0.07281 0.06126 1.96946 D33 -2.47680 0.00151 -0.00362 0.09711 0.09467 -2.38213 D34 0.84530 0.00072 0.02075 0.00062 0.02126 0.86657 D35 3.05122 0.00031 -0.01612 0.11489 0.09764 -3.13432 D36 0.09014 -0.00048 0.00825 0.01840 0.02424 0.11437 D37 -0.74556 0.00405 -0.03520 0.17729 0.14319 -0.60237 D38 2.57654 0.00326 -0.01083 0.08080 0.06979 2.64632 D39 1.16163 -0.00098 -0.00755 0.10455 0.09843 1.26006 D40 -1.79945 -0.00177 0.01682 0.00806 0.02503 -1.77443 D41 -2.13960 -0.00041 0.01033 -0.02660 -0.01602 -2.15562 D42 1.92175 -0.00054 -0.00288 0.00993 0.00733 1.92908 D43 -0.09012 -0.00173 -0.00005 -0.00211 -0.00168 -0.09180 D44 -0.12391 0.00008 0.01056 -0.03191 -0.02135 -0.14525 D45 -2.34575 -0.00005 -0.00265 0.00462 0.00200 -2.34375 D46 1.92557 -0.00124 0.00017 -0.00742 -0.00701 1.91856 D47 2.08151 0.00014 0.00551 -0.01341 -0.00782 2.07369 D48 -0.14033 0.00002 -0.00770 0.02312 0.01553 -0.12480 D49 -2.15220 -0.00118 -0.00488 0.01109 0.00652 -2.14568 D50 -2.35741 -0.00132 -0.01054 0.02396 0.01358 -2.34384 D51 1.86069 -0.00169 -0.01031 0.02155 0.01140 1.87209 D52 -0.21506 -0.00113 -0.01304 0.03334 0.02045 -0.19461 D53 -0.04568 -0.00034 0.00202 -0.00937 -0.00732 -0.05300 D54 -2.11076 -0.00071 0.00224 -0.01178 -0.00950 -2.12026 D55 2.09667 -0.00014 -0.00049 0.00001 -0.00045 2.09622 D56 1.99682 0.00219 0.00433 -0.00092 0.00320 2.00002 D57 -0.06826 0.00181 0.00455 -0.00333 0.00102 -0.06723 D58 -2.14401 0.00238 0.00182 0.00846 0.01007 -2.13394 D59 2.81216 0.00055 0.00445 -0.00727 -0.00279 2.80937 D60 0.75983 0.00053 0.00553 -0.00873 -0.00315 0.75669 D61 -1.32471 0.00087 -0.00012 0.00926 0.00920 -1.31551 D62 0.46888 0.00048 -0.00312 0.01348 0.01034 0.47921 D63 -1.58345 0.00046 -0.00204 0.01202 0.00998 -1.57347 D64 2.61519 0.00080 -0.00769 0.03001 0.02232 2.63751 D65 -1.58232 -0.00108 -0.00325 0.00306 -0.00026 -1.58258 D66 2.64854 -0.00110 -0.00217 0.00160 -0.00062 2.64792 D67 0.56400 -0.00076 -0.00782 0.01959 0.01172 0.57572 D68 0.09909 0.00212 -0.00054 0.00459 0.00359 0.10268 D69 2.27713 0.00048 -0.00880 0.02080 0.01173 2.28886 D70 -2.01092 0.00134 -0.00313 0.01278 0.00949 -2.00143 D71 -0.39209 0.00020 -0.00093 0.00430 0.00336 -0.38873 D72 1.64865 0.00015 -0.00206 0.00847 0.00642 1.65507 D73 -2.54647 -0.00001 0.00027 0.00142 0.00169 -2.54479 D74 1.64669 0.00019 -0.00356 0.01128 0.00772 1.65441 D75 -2.59575 0.00014 -0.00468 0.01545 0.01077 -2.58498 D76 -0.50769 -0.00002 -0.00236 0.00840 0.00604 -0.50165 D77 -2.54325 0.00023 0.00063 -0.00011 0.00051 -2.54274 D78 -0.50251 0.00018 -0.00050 0.00407 0.00357 -0.49894 D79 1.58555 0.00002 0.00183 -0.00299 -0.00116 1.58439 D80 0.67817 0.00019 -0.00024 0.00201 0.00178 0.67995 D81 2.81705 -0.00005 -0.00030 0.00060 0.00030 2.81734 D82 -1.35644 -0.00013 0.00009 -0.00047 -0.00038 -1.35682 D83 -1.37165 0.00005 0.00107 -0.00304 -0.00197 -1.37362 D84 0.76723 -0.00018 0.00100 -0.00445 -0.00345 0.76378 D85 2.87693 -0.00027 0.00139 -0.00552 -0.00413 2.87280 D86 2.82729 0.00011 0.00007 -0.00071 -0.00063 2.82666 D87 -1.31701 -0.00012 0.00001 -0.00212 -0.00211 -1.31913 D88 0.79269 -0.00021 0.00040 -0.00319 -0.00279 0.78990 D89 -0.71553 -0.00020 0.00339 -0.01276 -0.00936 -0.72490 D90 1.34002 -0.00031 0.00231 -0.01301 -0.01070 1.32932 D91 -2.82687 -0.00056 0.00538 -0.02306 -0.01767 -2.84455 D92 -2.84842 -0.00012 0.00362 -0.01334 -0.00971 -2.85813 D93 -0.79286 -0.00023 0.00254 -0.01359 -0.01105 -0.80391 D94 1.32342 -0.00047 0.00561 -0.02363 -0.01802 1.30541 D95 1.32971 -0.00010 0.00239 -0.01010 -0.00771 1.32200 D96 -2.89792 -0.00021 0.00130 -0.01035 -0.00905 -2.90697 D97 -0.78163 -0.00046 0.00438 -0.02039 -0.01602 -0.79765 D98 -2.98936 -0.00027 0.00073 -0.00133 -0.00063 -2.98999 D99 0.16331 0.00003 -0.00254 0.01370 0.01115 0.17446 D100 -0.00314 -0.00005 -0.00271 0.00104 -0.00168 -0.00482 D101 -3.13365 0.00024 -0.00598 0.01607 0.01009 -3.12356 D102 2.99323 -0.00002 -0.00186 0.00459 0.00270 2.99593 D103 -0.14121 0.00003 -0.00088 0.00055 -0.00035 -0.14157 D104 0.01317 0.00014 0.00129 0.00397 0.00526 0.01842 D105 -3.12127 0.00019 0.00227 -0.00008 0.00220 -3.11907 D106 -0.00735 -0.00004 0.00211 -0.00382 -0.00172 -0.00907 D107 -3.14017 0.00003 -0.00019 0.00300 0.00281 -3.13736 D108 3.12322 -0.00033 0.00536 -0.01877 -0.01342 3.10980 D109 -0.00961 -0.00026 0.00307 -0.01195 -0.00889 -0.01850 D110 0.00788 0.00005 0.00002 0.00154 0.00156 0.00944 D111 -3.13387 0.00004 -0.00187 0.00562 0.00374 -3.13013 D112 3.14067 -0.00002 0.00232 -0.00531 -0.00299 3.13768 D113 -0.00108 -0.00002 0.00043 -0.00123 -0.00081 -0.00189 D114 0.00208 0.00004 -0.00145 0.00346 0.00201 0.00409 D115 3.13963 0.00004 -0.00245 0.00612 0.00367 -3.13988 D116 -3.13935 0.00004 0.00044 -0.00062 -0.00018 -3.13953 D117 -0.00180 0.00004 -0.00055 0.00204 0.00148 -0.00032 D118 -0.01275 -0.00014 0.00078 -0.00628 -0.00550 -0.01825 D119 3.12176 -0.00019 -0.00020 -0.00226 -0.00247 3.11929 D120 3.13287 -0.00015 0.00178 -0.00894 -0.00716 3.12571 D121 -0.01581 -0.00020 0.00080 -0.00492 -0.00413 -0.01994 D122 2.95579 0.00246 -0.03509 0.14238 0.10734 3.06313 D123 -0.21717 0.00277 -0.03332 0.12881 0.09549 -0.12168 D124 0.00646 0.00049 -0.00492 0.00597 0.00115 0.00761 D125 3.11669 0.00080 -0.00315 -0.00759 -0.01070 3.10598 D126 -2.96554 -0.00185 0.02988 -0.12904 -0.09882 -3.06435 D127 0.17731 -0.00196 0.02807 -0.12877 -0.10038 0.07694 D128 -0.00408 -0.00054 0.00580 -0.00577 -0.00011 -0.00419 D129 3.13877 -0.00065 0.00399 -0.00549 -0.00167 3.13710 D130 -0.01337 -0.00006 0.00242 -0.00577 -0.00338 -0.01675 D131 3.13230 0.00000 0.00119 -0.00392 -0.00276 3.12954 D132 -3.12402 -0.00036 0.00060 0.00771 0.00832 -3.11569 D133 0.02166 -0.00030 -0.00063 0.00956 0.00894 0.03059 D134 0.01762 -0.00033 -0.00063 0.00516 0.00447 0.02210 D135 -3.12605 -0.00004 -0.00237 0.00680 0.00442 -3.12163 D136 -3.12808 -0.00039 0.00061 0.00328 0.00385 -3.12423 D137 0.01143 -0.00010 -0.00113 0.00492 0.00380 0.01523 D138 -0.01524 0.00028 0.00150 -0.00495 -0.00343 -0.01867 D139 3.13493 0.00032 -0.00082 -0.00082 -0.00157 3.13337 D140 3.12843 -0.00001 0.00323 -0.00659 -0.00338 3.12506 D141 -0.00458 0.00004 0.00092 -0.00246 -0.00151 -0.00609 D142 0.00858 0.00016 -0.00418 0.00535 0.00128 0.00987 D143 -3.13426 0.00027 -0.00237 0.00509 0.00283 -3.13143 D144 -3.14153 0.00012 -0.00188 0.00127 -0.00056 3.14110 D145 -0.00118 0.00022 -0.00007 0.00101 0.00099 -0.00020 D146 -2.95441 -0.00578 0.01927 -0.09980 -0.07565 -3.03006 D147 0.23051 -0.00558 0.01908 -0.08104 -0.05774 0.17277 D148 0.00723 0.00090 0.00511 -0.00053 0.00359 0.01082 D149 -3.09104 0.00110 0.00493 0.01823 0.02150 -3.06954 D150 2.96357 -0.00121 -0.02990 0.09410 0.06773 3.03130 D151 -0.18588 -0.00085 -0.02668 0.08378 0.05964 -0.12625 D152 -0.00238 -0.00020 -0.00532 0.00387 -0.00127 -0.00365 D153 3.13136 0.00016 -0.00210 -0.00645 -0.00937 3.12199 D154 0.00014 -0.00099 -0.00250 -0.00029 -0.00168 -0.00154 D155 -3.13637 -0.00026 -0.00060 0.00247 0.00212 -3.13424 D156 3.09929 -0.00125 -0.00226 -0.01881 -0.01934 3.07994 D157 -0.03722 -0.00051 -0.00037 -0.01605 -0.01554 -0.05276 D158 -0.01233 0.00030 -0.00031 -0.00216 -0.00265 -0.01498 D159 3.13574 0.00047 0.00179 -0.00065 0.00071 3.13644 D160 3.12412 -0.00044 -0.00221 -0.00497 -0.00649 3.11763 D161 -0.01100 -0.00027 -0.00011 -0.00345 -0.00313 -0.01413 D162 0.01719 0.00038 0.00001 0.00551 0.00495 0.02214 D163 -3.12891 -0.00007 0.00025 0.00593 0.00624 -3.12268 D164 -3.13087 0.00021 -0.00209 0.00400 0.00160 -3.12927 D165 0.00621 -0.00025 -0.00184 0.00442 0.00288 0.00910 D166 -0.00985 -0.00043 0.00302 -0.00644 -0.00301 -0.01286 D167 3.13977 -0.00085 -0.00023 0.00407 0.00499 -3.13842 D168 3.13619 0.00003 0.00278 -0.00686 -0.00427 3.13192 D169 0.00262 -0.00039 -0.00047 0.00365 0.00373 0.00636 Item Value Threshold Converged? Maximum Force 0.044104 0.000450 NO RMS Force 0.004603 0.000300 NO Maximum Displacement 0.670901 0.001800 NO RMS Displacement 0.129993 0.001200 NO Predicted change in Energy=-1.233562D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C24H25OP Framework group C1[X(C24H25OP)] Deg. of freedom 147 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 -0.091606 0.060859 -0.143360 2 6 0 -1.438527 0.583173 -1.448807 3 6 0 -2.500136 0.528252 -0.362293 4 6 0 -3.752952 -0.389718 -0.549447 5 6 0 -4.988258 0.450491 -0.146455 6 6 0 -4.414440 1.547882 0.766278 7 6 0 -3.091159 1.891452 0.069855 8 1 0 -3.292171 2.505462 -0.818403 9 1 0 -2.383015 2.438410 0.699230 10 1 0 -5.083764 2.406654 0.880163 11 1 0 -4.212269 1.147984 1.767424 12 1 0 -5.435601 0.914308 -1.034777 13 1 0 -5.770834 -0.148994 0.328955 14 1 0 -3.646764 -1.247546 0.120272 15 1 0 -3.837079 -0.777290 -1.569982 16 8 0 -1.644552 0.008930 0.693700 17 1 0 -1.560082 -0.151329 -2.250980 18 1 0 -1.273699 1.558805 -1.912140 19 6 0 1.213058 1.188239 -0.927139 20 6 0 1.407128 2.459604 -0.371456 21 6 0 2.217371 3.400459 -1.005406 22 6 0 2.857538 3.082299 -2.202684 23 6 0 2.671719 1.820508 -2.765902 24 6 0 1.847546 0.884763 -2.138956 25 1 0 1.699752 -0.084596 -2.605038 26 1 0 3.166538 1.561001 -3.697345 27 1 0 3.496932 3.811662 -2.690534 28 1 0 2.357796 4.379249 -0.555613 29 1 0 0.939292 2.713016 0.576079 30 6 0 0.330646 -1.652136 -0.682819 31 6 0 1.644418 -2.096790 -0.883240 32 6 0 1.906750 -3.427357 -1.200897 33 6 0 0.863398 -4.345621 -1.305289 34 6 0 -0.448139 -3.916081 -1.115246 35 6 0 -0.712073 -2.584290 -0.801395 36 1 0 -1.736200 -2.275254 -0.648973 37 1 0 -1.271868 -4.618422 -1.200971 38 1 0 1.071662 -5.386271 -1.534764 39 1 0 2.932755 -3.743729 -1.362233 40 1 0 2.472726 -1.396386 -0.831978 41 6 0 0.778406 0.083739 1.585496 42 6 0 2.181253 0.137406 1.623018 43 6 0 2.880644 0.024480 2.823123 44 6 0 2.187782 -0.144173 4.022737 45 6 0 0.794526 -0.179399 4.003720 46 6 0 0.097956 -0.074542 2.800164 47 1 0 -0.983787 -0.100517 2.801179 48 1 0 0.236169 -0.292225 4.928823 49 1 0 2.726156 -0.237680 4.961222 50 1 0 3.965322 0.077231 2.816160 51 1 0 2.745807 0.326308 0.713252 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2070063 0.1709735 0.1587698 Standard basis: 6-31G(d) (6D, 7F) There are 444 symmetry adapted cartesian basis functions of A symmetry. There are 444 symmetry adapted basis functions of A symmetry. 444 basis functions, 852 primitive gaussians, 444 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2516.0996060621 Hartrees. NAtoms= 51 NActive= 51 NUniq= 51 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= 444 RedAO= T EigKep= 4.64D-04 NBF= 444 NBsUse= 444 1.00D-06 EigRej= -1.00D+00 NBFU= 444 Initial guess from the checkpoint file: "/scratch/webmo-5066/610391/Gau-1195.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.996731 0.060147 -0.049853 0.020623 Ang= 9.27 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1346.13399188 A.U. after 13 cycles NFock= 13 Conv=0.50D-08 -V/T= 2.0083 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 0.005571783 0.003492764 -0.002498273 2 6 -0.002210183 0.000359804 0.000212573 3 6 0.003098802 0.000264172 0.002671942 4 6 -0.000535311 0.000145911 -0.000477093 5 6 -0.000805099 0.000501351 -0.000387151 6 6 -0.000947628 -0.000011770 -0.000271193 7 6 0.000579354 0.000942956 -0.000439812 8 1 -0.000470154 -0.000667199 0.000386973 9 1 0.000190352 0.000792210 0.000028794 10 1 0.000116763 0.000445659 0.000295488 11 1 0.000264844 -0.000578184 -0.000382191 12 1 -0.000248775 0.000155682 0.000383620 13 1 0.000511511 -0.000258877 -0.000387696 14 1 0.000192671 -0.000411035 -0.000909357 15 1 -0.000571254 0.000006058 -0.000106193 16 8 -0.003740169 -0.000340373 -0.002150983 17 1 -0.000461375 -0.000869513 -0.001399529 18 1 0.001184619 0.001422932 0.000581669 19 6 0.000355046 -0.002401875 0.001339260 20 6 -0.000847394 0.001072072 0.000440004 21 6 0.000568924 0.001252870 -0.000245816 22 6 -0.000792490 0.000384336 -0.000112343 23 6 -0.000779092 0.000228946 0.000194205 24 6 -0.000191550 -0.000011586 0.002843892 25 1 -0.000286327 -0.000036329 0.000410304 26 1 -0.000859038 -0.000163811 -0.000028841 27 1 -0.000660864 0.000397951 0.000117045 28 1 0.000028888 0.000691285 0.000228382 29 1 0.000456259 0.000244518 0.000051266 30 6 0.004553639 -0.002978536 -0.000906424 31 6 -0.002937332 0.002577399 0.001226964 32 6 -0.000566470 -0.000387942 -0.001150376 33 6 -0.000699431 -0.000767322 -0.000116311 34 6 0.000834559 -0.000901573 -0.000149779 35 6 -0.002736356 0.000903503 -0.000762938 36 1 0.002464855 0.000969931 0.001060055 37 1 0.000273658 -0.000695749 0.000087480 38 1 -0.000481874 -0.000640786 0.000053646 39 1 -0.000366299 -0.000284813 -0.000751902 40 1 0.002515011 -0.001033733 -0.001357909 41 6 -0.005523593 -0.004314017 0.004837950 42 6 -0.001317734 0.003049790 0.000014267 43 6 0.001180718 -0.000463102 -0.000680994 44 6 -0.000314756 0.000271921 0.000330961 45 6 0.001094723 -0.000272647 -0.001380169 46 6 0.000730706 -0.000018121 0.003379611 47 1 -0.000308874 -0.000716101 0.000025346 48 1 0.000633385 0.000070437 -0.000795877 49 1 0.000167367 0.000595812 -0.000627447 50 1 -0.000146843 0.000249188 -0.001033803 51 1 0.002237827 -0.002264465 -0.001691303 ------------------------------------------------------------------- Cartesian Forces: Max 0.005571783 RMS 0.001460634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008863346 RMS 0.001175534 Search for a local minimum. Step number 6 out of a maximum of 306 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -8.25D-03 DEPred=-1.23D-02 R= 6.69D-01 TightC=F SS= 1.41D+00 RLast= 5.00D-01 DXNew= 2.4000D+00 1.5010D+00 Trust test= 6.69D-01 RLast= 5.00D-01 DXMaxT set to 1.50D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00372 0.00478 0.00522 0.00554 0.00662 Eigenvalues --- 0.00736 0.01389 0.01718 0.01805 0.01825 Eigenvalues --- 0.02038 0.02150 0.02670 0.02841 0.02847 Eigenvalues --- 0.02851 0.02852 0.02854 0.02855 0.02855 Eigenvalues --- 0.02855 0.02856 0.02856 0.02856 0.02856 Eigenvalues --- 0.02856 0.02857 0.02857 0.02857 0.02857 Eigenvalues --- 0.02857 0.02858 0.02858 0.02859 0.02865 Eigenvalues --- 0.02927 0.03208 0.03668 0.04061 0.04158 Eigenvalues --- 0.04270 0.04330 0.04530 0.05038 0.05203 Eigenvalues --- 0.05403 0.05598 0.05707 0.06127 0.06589 Eigenvalues --- 0.06668 0.06957 0.07112 0.07371 0.07882 Eigenvalues --- 0.08669 0.09159 0.09809 0.11099 0.11482 Eigenvalues --- 0.11943 0.13917 0.14100 0.15977 0.15994 Eigenvalues --- 0.15996 0.15998 0.15999 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16118 0.16127 0.19067 0.20486 Eigenvalues --- 0.20858 0.21984 0.21998 0.21999 0.22001 Eigenvalues --- 0.22003 0.22028 0.22897 0.23253 0.23333 Eigenvalues --- 0.23400 0.23493 0.23808 0.24219 0.24641 Eigenvalues --- 0.26220 0.27038 0.27651 0.27902 0.29187 Eigenvalues --- 0.29354 0.29791 0.30329 0.31912 0.31930 Eigenvalues --- 0.31965 0.31988 0.32036 0.32102 0.32136 Eigenvalues --- 0.32159 0.32285 0.32301 0.33040 0.33220 Eigenvalues --- 0.33239 0.33243 0.33246 0.33250 0.33256 Eigenvalues --- 0.33260 0.33262 0.33273 0.33457 0.33534 Eigenvalues --- 0.33547 0.33558 0.34598 0.46769 0.50405 Eigenvalues --- 0.50469 0.50495 0.50712 0.50814 0.53149 Eigenvalues --- 0.56175 0.56490 0.56674 0.56695 0.56731 Eigenvalues --- 0.56748 0.56760 0.56764 0.56780 0.56793 Eigenvalues --- 0.56989 0.57857 RFO step: Lambda=-3.14942296D-03 EMin= 3.71517455D-03 Quartic linear search produced a step of -0.10914. Iteration 1 RMS(Cart)= 0.08241811 RMS(Int)= 0.00167049 Iteration 2 RMS(Cart)= 0.00297182 RMS(Int)= 0.00008493 Iteration 3 RMS(Cart)= 0.00000384 RMS(Int)= 0.00008490 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008490 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.67949 -0.00116 -0.00369 0.00372 0.00006 3.67955 R2 3.33525 -0.00403 0.00174 -0.01505 -0.01330 3.32195 R3 3.57924 0.00311 -0.00033 0.01318 0.01285 3.59210 R4 3.48636 0.00285 -0.00019 0.01183 0.01164 3.49800 R5 3.65768 -0.00404 -0.00424 -0.00272 -0.00697 3.65071 R6 2.87247 0.00129 0.00247 -0.00256 -0.00013 2.87235 R7 2.06815 0.00063 0.00039 0.00131 0.00170 2.06985 R8 2.06465 0.00081 0.00005 0.00248 0.00253 2.06718 R9 2.95623 -0.00152 -0.00087 -0.00442 -0.00529 2.95094 R10 2.92412 0.00031 -0.00078 0.00162 0.00084 2.92496 R11 2.74943 0.00084 0.00319 -0.00628 -0.00310 2.74633 R12 2.92409 -0.00036 0.00017 -0.00122 -0.00106 2.92303 R13 2.06635 0.00096 -0.00002 0.00312 0.00309 2.06945 R14 2.06904 0.00034 0.00001 0.00119 0.00119 2.07023 R15 2.90712 0.00001 -0.00003 0.00097 0.00093 2.90805 R16 2.07385 0.00046 0.00007 0.00142 0.00149 2.07534 R17 2.06821 0.00053 0.00004 0.00171 0.00175 2.06996 R18 2.89943 -0.00059 0.00048 -0.00271 -0.00222 2.89721 R19 2.06876 0.00051 0.00006 0.00160 0.00167 2.07042 R20 2.07275 0.00049 0.00001 0.00166 0.00167 2.07442 R21 2.07562 0.00040 0.00004 0.00124 0.00129 2.07691 R22 2.06728 0.00062 -0.00013 0.00230 0.00217 2.06945 R23 2.64752 0.00280 -0.00033 0.00498 0.00466 2.65218 R24 2.64776 0.00208 -0.00000 0.00322 0.00323 2.65099 R25 2.63452 0.00169 -0.00011 0.00263 0.00251 2.63704 R26 2.05356 0.00050 0.00010 0.00142 0.00153 2.05509 R27 2.63514 0.00131 0.00003 0.00141 0.00143 2.63657 R28 2.05282 0.00068 0.00007 0.00202 0.00209 2.05491 R29 2.63470 0.00093 -0.00010 0.00104 0.00093 2.63563 R30 2.05172 0.00076 0.00010 0.00219 0.00228 2.05400 R31 2.63747 0.00203 -0.00007 0.00303 0.00296 2.64042 R32 2.05257 0.00086 0.00010 0.00249 0.00258 2.05515 R33 2.05167 0.00010 0.00028 -0.00014 0.00014 2.05181 R34 2.64823 0.00178 0.00015 0.00228 0.00243 2.65066 R35 2.65251 -0.00044 -0.00010 -0.00130 -0.00142 2.65110 R36 2.63217 0.00229 -0.00010 0.00366 0.00358 2.63575 R37 2.05215 -0.00153 -0.00006 -0.00462 -0.00469 2.04746 R38 2.63391 0.00132 -0.00008 0.00196 0.00190 2.63581 R39 2.05173 0.00081 0.00006 0.00237 0.00243 2.05416 R40 2.63259 0.00150 -0.00004 0.00207 0.00203 2.63462 R41 2.05189 0.00067 0.00009 0.00192 0.00201 2.05389 R42 2.63333 0.00200 -0.00015 0.00309 0.00292 2.63625 R43 2.05204 0.00073 0.00004 0.00217 0.00222 2.05425 R44 2.04193 0.00249 0.00003 0.00758 0.00761 2.04954 R45 2.65388 0.00206 -0.00008 0.00331 0.00324 2.65713 R46 2.64797 0.00195 -0.00148 0.00737 0.00589 2.65386 R47 2.63354 0.00223 -0.00003 0.00318 0.00317 2.63671 R48 2.05458 -0.00266 0.00004 -0.00790 -0.00786 2.04672 R49 2.63722 -0.00014 0.00048 -0.00243 -0.00195 2.63527 R50 2.05221 0.00091 0.00014 0.00253 0.00267 2.05488 R51 2.63396 0.00004 0.00054 -0.00213 -0.00161 2.63235 R52 2.05220 0.00079 0.00007 0.00236 0.00243 2.05462 R53 2.63530 0.00257 -0.00055 0.00543 0.00486 2.64016 R54 2.05303 0.00073 0.00010 0.00210 0.00220 2.05523 R55 2.04479 0.00005 0.00174 -0.00533 -0.00359 2.04120 A1 1.28409 0.00172 0.00199 -0.00335 -0.00146 1.28263 A2 1.61019 -0.00384 -0.00150 -0.02776 -0.02924 1.58095 A3 1.78376 0.00138 0.00393 -0.00090 0.00316 1.78692 A4 2.70601 -0.00102 -0.00928 0.01118 0.00194 2.70795 A5 2.53196 -0.00182 -0.00488 0.00014 -0.00521 2.52675 A6 1.88888 -0.00071 0.00170 -0.02021 -0.01855 1.87033 A7 1.54302 -0.00274 -0.00891 0.01086 0.00213 1.54515 A8 1.84836 0.00237 0.00402 0.01286 0.01682 1.86517 A9 1.62379 0.00388 0.00097 0.02987 0.03128 1.65506 A10 1.74089 -0.00087 0.00440 -0.01364 -0.00951 1.73139 A11 1.56500 -0.00141 0.00032 0.00095 0.00118 1.56617 A12 1.96950 -0.00085 0.00049 -0.01538 -0.01477 1.95473 A13 2.00370 0.00117 0.00081 0.00473 0.00550 2.00919 A14 2.00656 0.00059 -0.00059 0.00203 0.00136 2.00791 A15 2.02723 -0.00003 -0.00081 -0.00526 -0.00596 2.02128 A16 1.88097 0.00032 -0.00011 0.01009 0.00999 1.89096 A17 2.08863 -0.00038 -0.00035 -0.00392 -0.00431 2.08433 A18 2.02034 -0.00041 0.00095 0.00169 0.00270 2.02304 A19 1.69208 0.00014 -0.00007 -0.00461 -0.00477 1.68731 A20 1.81778 0.00097 0.00123 0.00515 0.00637 1.82415 A21 1.92658 -0.00044 -0.00111 -0.00405 -0.00522 1.92135 A22 1.91385 0.00002 -0.00110 0.00550 0.00450 1.91834 A23 1.86456 -0.00055 -0.00046 -0.00418 -0.00463 1.85992 A24 1.88525 -0.00008 -0.00023 -0.00133 -0.00155 1.88370 A25 1.96142 -0.00005 0.00023 -0.00273 -0.00249 1.95893 A26 1.92197 0.00036 0.00011 0.00355 0.00364 1.92561 A27 1.95371 0.00039 -0.00046 0.00447 0.00399 1.95769 A28 1.87616 -0.00007 0.00081 0.00020 0.00099 1.87715 A29 1.81737 0.00028 -0.00003 0.00120 0.00115 1.81852 A30 1.92207 0.00003 -0.00027 0.00150 0.00124 1.92331 A31 1.96768 -0.00024 0.00038 -0.00305 -0.00268 1.96500 A32 1.90796 -0.00016 -0.00016 0.00016 0.00000 1.90796 A33 1.98201 -0.00012 -0.00031 -0.00181 -0.00211 1.97990 A34 1.86674 0.00020 0.00036 0.00206 0.00242 1.86916 A35 1.78455 0.00007 0.00040 0.00005 0.00045 1.78500 A36 1.97496 0.00009 -0.00026 0.00132 0.00106 1.97602 A37 1.92860 -0.00031 -0.00022 -0.00348 -0.00370 1.92489 A38 1.98108 -0.00020 0.00003 -0.00133 -0.00130 1.97978 A39 1.91449 0.00021 -0.00030 0.00224 0.00193 1.91642 A40 1.87941 0.00012 0.00032 0.00107 0.00139 1.88081 A41 1.83269 -0.00077 -0.00055 -0.00545 -0.00600 1.82669 A42 1.91403 -0.00027 0.00035 -0.00600 -0.00568 1.90835 A43 1.93253 0.00069 -0.00007 0.00729 0.00723 1.93977 A44 1.91178 0.00034 0.00008 -0.00012 -0.00009 1.91169 A45 1.99227 0.00002 -0.00076 0.00242 0.00166 1.99393 A46 1.87993 -0.00002 0.00095 0.00134 0.00230 1.88223 A47 1.73422 -0.00033 -0.00219 0.01039 0.00809 1.74230 A48 2.06171 0.00104 0.00074 0.00040 0.00090 2.06261 A49 2.14231 0.00082 -0.00089 0.00302 0.00188 2.14418 A50 2.06788 -0.00198 0.00017 -0.00895 -0.00894 2.05894 A51 2.10897 0.00118 -0.00026 0.00638 0.00614 2.11511 A52 2.09188 -0.00050 0.00007 -0.00262 -0.00256 2.08932 A53 2.08211 -0.00068 0.00021 -0.00383 -0.00363 2.07849 A54 2.09816 -0.00010 0.00018 -0.00105 -0.00089 2.09727 A55 2.08854 0.00019 -0.00008 0.00145 0.00137 2.08990 A56 2.09641 -0.00009 -0.00009 -0.00034 -0.00043 2.09598 A57 2.08535 -0.00027 0.00008 -0.00216 -0.00213 2.08322 A58 2.09772 0.00029 -0.00001 0.00194 0.00193 2.09966 A59 2.10011 -0.00002 -0.00006 0.00024 0.00018 2.10029 A60 2.09903 0.00035 -0.00028 0.00155 0.00125 2.10028 A61 2.09662 -0.00029 0.00000 -0.00128 -0.00127 2.09535 A62 2.08753 -0.00006 0.00028 -0.00027 0.00002 2.08755 A63 2.10680 0.00082 0.00013 0.00399 0.00414 2.11094 A64 2.09790 -0.00010 -0.00020 -0.00003 -0.00024 2.09766 A65 2.07849 -0.00072 0.00006 -0.00397 -0.00391 2.07457 A66 2.15435 0.00021 0.00023 0.00165 0.00208 2.15643 A67 2.06155 -0.00000 -0.00160 0.00108 -0.00033 2.06122 A68 2.06420 -0.00019 0.00004 -0.00169 -0.00154 2.06266 A69 2.10863 0.00013 0.00000 0.00095 0.00079 2.10942 A70 2.09863 0.00007 0.00004 0.00081 0.00072 2.09936 A71 2.07513 -0.00016 -0.00000 -0.00065 -0.00078 2.07435 A72 2.10069 -0.00025 -0.00016 -0.00019 -0.00034 2.10035 A73 2.08314 0.00040 0.00023 0.00157 0.00180 2.08494 A74 2.09935 -0.00016 -0.00008 -0.00139 -0.00147 2.09788 A75 2.08447 -0.00016 0.00020 -0.00059 -0.00042 2.08405 A76 2.09863 0.00010 -0.00008 0.00042 0.00033 2.09896 A77 2.10008 0.00006 -0.00012 0.00019 0.00006 2.10013 A78 2.09869 -0.00010 -0.00006 -0.00049 -0.00060 2.09809 A79 2.09898 -0.00014 -0.00005 -0.00078 -0.00081 2.09817 A80 2.08547 0.00023 0.00011 0.00130 0.00144 2.08690 A81 2.10949 0.00057 -0.00002 0.00226 0.00216 2.11164 A82 2.09697 -0.00110 -0.00021 -0.00582 -0.00601 2.09096 A83 2.07673 0.00053 0.00024 0.00356 0.00383 2.08056 A84 2.06385 0.00886 0.00602 0.01483 0.02097 2.08481 A85 2.15876 -0.00745 -0.00883 -0.00235 -0.01113 2.14763 A86 2.05582 -0.00142 0.00181 -0.01212 -0.01021 2.04561 A87 2.11908 -0.00007 -0.00119 0.00540 0.00408 2.12316 A88 2.09783 0.00062 0.00081 0.00059 0.00122 2.09905 A89 2.06470 -0.00049 0.00046 -0.00431 -0.00403 2.06067 A90 2.09540 0.00080 -0.00031 0.00318 0.00290 2.09830 A91 2.08495 0.00016 0.00016 0.00208 0.00222 2.08717 A92 2.10280 -0.00096 0.00016 -0.00524 -0.00510 2.09770 A93 2.08013 0.00013 0.00067 -0.00285 -0.00221 2.07793 A94 2.10264 -0.00024 -0.00027 0.00011 -0.00017 2.10247 A95 2.10037 0.00011 -0.00039 0.00282 0.00242 2.10279 A96 2.10501 -0.00039 -0.00059 -0.00001 -0.00064 2.10437 A97 2.09987 -0.00051 0.00046 -0.00499 -0.00450 2.09537 A98 2.07830 0.00090 0.00013 0.00500 0.00515 2.08345 A99 2.11072 0.00096 -0.00038 0.00665 0.00623 2.11695 A100 2.08173 -0.00085 -0.00134 -0.00033 -0.00166 2.08007 A101 2.09063 -0.00010 0.00172 -0.00624 -0.00450 2.08613 D1 0.07829 -0.00053 -0.00015 -0.01695 -0.01703 0.06126 D2 -1.96554 -0.00034 0.00025 -0.01642 -0.01604 -1.98158 D3 2.15302 -0.00101 -0.00070 -0.02121 -0.02177 2.13125 D4 -2.49681 0.00030 0.00526 -0.03194 -0.02687 -2.52368 D5 1.74255 0.00049 0.00566 -0.03142 -0.02588 1.71667 D6 -0.42208 -0.00018 0.00472 -0.03620 -0.03161 -0.45369 D7 1.92231 -0.00137 0.00106 -0.03847 -0.03756 1.88475 D8 -0.12152 -0.00118 0.00146 -0.03795 -0.03657 -0.15809 D9 -2.28615 -0.00185 0.00051 -0.04274 -0.04230 -2.32845 D10 -0.71411 0.00070 0.00069 -0.01521 -0.01464 -0.72875 D11 -2.75794 0.00089 0.00108 -0.01468 -0.01365 -2.77159 D12 1.36061 0.00022 0.00014 -0.01947 -0.01938 1.34123 D13 -0.08291 0.00055 0.00021 0.01769 0.01788 -0.06503 D14 1.12984 -0.00254 0.00431 -0.04185 -0.03712 1.09272 D15 -1.78902 -0.00162 -0.00423 0.01454 0.01016 -1.77886 D16 2.75341 0.00022 -0.00592 0.02590 0.01995 2.77336 D17 1.68424 -0.00053 -0.00873 0.05624 0.04757 1.73180 D18 -1.29382 0.00054 -0.00896 0.09677 0.08796 -1.20586 D19 0.56665 0.00112 -0.01297 0.10627 0.09311 0.65976 D20 -2.41141 0.00219 -0.01320 0.14680 0.13350 -2.27791 D21 -2.79488 0.00001 -0.00463 0.04830 0.04347 -2.75141 D22 0.51025 0.00108 -0.00486 0.08883 0.08385 0.59411 D23 -1.03152 0.00052 0.00083 0.04443 0.04542 -0.98610 D24 2.27361 0.00159 0.00060 0.08496 0.08581 2.35942 D25 2.26412 -0.00069 0.00891 0.03363 0.04256 2.30668 D26 -0.96343 -0.00051 -0.00249 0.04803 0.04553 -0.91790 D27 -2.68386 0.00143 0.01247 0.02692 0.03915 -2.64470 D28 0.37178 0.00160 0.00107 0.04131 0.04212 0.41390 D29 0.58963 0.00241 0.00815 0.06041 0.06875 0.65838 D30 -2.63792 0.00258 -0.00326 0.07480 0.07171 -2.56620 D31 -1.08618 -0.00192 0.00472 0.03031 0.03510 -1.05107 D32 1.96946 -0.00174 -0.00669 0.04470 0.03807 2.00753 D33 -2.38213 -0.00097 -0.01033 -0.07088 -0.08132 -2.46345 D34 0.86657 -0.00084 -0.00232 -0.07427 -0.07662 0.78995 D35 -3.13432 -0.00038 -0.01066 -0.06807 -0.07866 3.07021 D36 0.11437 -0.00025 -0.00265 -0.07146 -0.07396 0.04042 D37 -0.60237 -0.00224 -0.01563 -0.06654 -0.08210 -0.68448 D38 2.64632 -0.00211 -0.00762 -0.06993 -0.07740 2.56892 D39 1.26006 0.00084 -0.01074 -0.04904 -0.05996 1.20010 D40 -1.77443 0.00097 -0.00273 -0.05243 -0.05526 -1.82969 D41 -2.15562 0.00133 0.00175 0.03026 0.03192 -2.12370 D42 1.92908 0.00066 -0.00080 0.02456 0.02367 1.95274 D43 -0.09180 0.00071 0.00018 0.02024 0.02026 -0.07155 D44 -0.14525 -0.00023 0.00233 0.01390 0.01621 -0.12904 D45 -2.34375 -0.00089 -0.00022 0.00820 0.00796 -2.33578 D46 1.91856 -0.00085 0.00076 0.00388 0.00455 1.92311 D47 2.07369 0.00078 0.00085 0.02565 0.02650 2.10019 D48 -0.12480 0.00011 -0.00169 0.01994 0.01825 -0.10655 D49 -2.14568 0.00016 -0.00071 0.01562 0.01484 -2.13084 D50 -2.34384 -0.00012 -0.00148 -0.00679 -0.00831 -2.35214 D51 1.87209 -0.00021 -0.00124 -0.00802 -0.00931 1.86278 D52 -0.19461 -0.00004 -0.00223 -0.00580 -0.00806 -0.20267 D53 -0.05300 -0.00007 0.00080 -0.00262 -0.00183 -0.05483 D54 -2.12026 -0.00016 0.00104 -0.00386 -0.00283 -2.12309 D55 2.09622 0.00000 0.00005 -0.00163 -0.00158 2.09464 D56 2.00002 0.00027 -0.00035 0.00472 0.00442 2.00444 D57 -0.06723 0.00018 -0.00011 0.00348 0.00342 -0.06381 D58 -2.13394 0.00035 -0.00110 0.00571 0.00466 -2.12927 D59 2.80937 0.00006 0.00030 0.00457 0.00489 2.81426 D60 0.75669 0.00022 0.00034 0.01061 0.01094 0.76763 D61 -1.31551 -0.00001 -0.00100 0.00823 0.00724 -1.30828 D62 0.47921 0.00004 -0.00113 0.00393 0.00282 0.48203 D63 -1.57347 0.00020 -0.00109 0.00997 0.00887 -1.56460 D64 2.63751 -0.00003 -0.00244 0.00760 0.00516 2.64268 D65 -1.58258 0.00002 0.00003 0.00324 0.00328 -1.57930 D66 2.64792 0.00018 0.00007 0.00928 0.00933 2.65725 D67 0.57572 -0.00005 -0.00128 0.00690 0.00563 0.58135 D68 0.10268 -0.00071 -0.00039 -0.02190 -0.02223 0.08045 D69 2.28886 -0.00125 -0.00128 -0.03056 -0.03180 2.25706 D70 -2.00143 -0.00032 -0.00104 -0.02349 -0.02451 -2.02594 D71 -0.38873 0.00004 -0.00037 0.00012 -0.00025 -0.38898 D72 1.65507 0.00002 -0.00070 0.00166 0.00096 1.65603 D73 -2.54479 0.00014 -0.00018 0.00330 0.00312 -2.54166 D74 1.65441 -0.00017 -0.00084 -0.00196 -0.00281 1.65161 D75 -2.58498 -0.00019 -0.00118 -0.00041 -0.00160 -2.58657 D76 -0.50165 -0.00007 -0.00066 0.00123 0.00056 -0.50108 D77 -2.54274 0.00024 -0.00006 0.00357 0.00352 -2.53922 D78 -0.49894 0.00021 -0.00039 0.00511 0.00473 -0.49421 D79 1.58439 0.00033 0.00013 0.00676 0.00689 1.59128 D80 0.67995 0.00021 -0.00019 0.00405 0.00386 0.68381 D81 2.81734 0.00007 -0.00003 0.00317 0.00314 2.82048 D82 -1.35682 0.00007 0.00004 0.00295 0.00299 -1.35383 D83 -1.37362 0.00011 0.00022 0.00160 0.00182 -1.37180 D84 0.76378 -0.00003 0.00038 0.00072 0.00110 0.76488 D85 2.87280 -0.00004 0.00045 0.00050 0.00095 2.87375 D86 2.82666 0.00004 0.00007 0.00004 0.00011 2.82677 D87 -1.31913 -0.00010 0.00023 -0.00084 -0.00061 -1.31974 D88 0.78990 -0.00010 0.00030 -0.00106 -0.00075 0.78914 D89 -0.72490 0.00029 0.00102 -0.00253 -0.00151 -0.72640 D90 1.32932 -0.00028 0.00117 -0.01256 -0.01139 1.31793 D91 -2.84455 -0.00004 0.00193 -0.00927 -0.00734 -2.85189 D92 -2.85813 0.00024 0.00106 -0.00346 -0.00240 -2.86052 D93 -0.80391 -0.00033 0.00121 -0.01348 -0.01227 -0.81619 D94 1.30541 -0.00010 0.00197 -0.01019 -0.00823 1.29718 D95 1.32200 0.00007 0.00084 -0.00553 -0.00469 1.31731 D96 -2.90697 -0.00051 0.00099 -0.01556 -0.01457 -2.92154 D97 -0.79765 -0.00027 0.00175 -0.01227 -0.01052 -0.80817 D98 -2.98999 0.00032 0.00007 0.01695 0.01694 -2.97305 D99 0.17446 0.00036 -0.00122 0.02033 0.01905 0.19351 D100 -0.00482 -0.00045 0.00018 -0.02071 -0.02047 -0.02529 D101 -3.12356 -0.00041 -0.00110 -0.01733 -0.01836 3.14127 D102 2.99593 -0.00035 -0.00029 -0.01856 -0.01881 2.97712 D103 -0.14157 -0.00028 0.00004 -0.01739 -0.01732 -0.15888 D104 0.01842 0.00045 -0.00057 0.02127 0.02062 0.03904 D105 -3.11907 0.00053 -0.00024 0.02243 0.02212 -3.09696 D106 -0.00907 0.00016 0.00019 0.00741 0.00762 -0.00145 D107 -3.13736 0.00001 -0.00031 0.00266 0.00236 -3.13500 D108 3.10980 0.00013 0.00146 0.00406 0.00553 3.11533 D109 -0.01850 -0.00002 0.00097 -0.00069 0.00028 -0.01822 D110 0.00944 0.00014 -0.00017 0.00578 0.00562 0.01506 D111 -3.13013 -0.00008 -0.00041 -0.00234 -0.00276 -3.13288 D112 3.13768 0.00029 0.00033 0.01056 0.01091 -3.13460 D113 -0.00189 0.00007 0.00009 0.00245 0.00253 0.00064 D114 0.00409 -0.00014 -0.00022 -0.00524 -0.00547 -0.00138 D115 -3.13988 -0.00020 -0.00040 -0.00775 -0.00817 3.13513 D116 -3.13953 0.00008 0.00002 0.00289 0.00291 -3.13662 D117 -0.00032 0.00002 -0.00016 0.00038 0.00021 -0.00011 D118 -0.01825 -0.00018 0.00060 -0.00860 -0.00804 -0.02629 D119 3.11929 -0.00025 0.00027 -0.00974 -0.00950 3.10978 D120 3.12571 -0.00012 0.00078 -0.00610 -0.00534 3.12037 D121 -0.01994 -0.00019 0.00045 -0.00724 -0.00681 -0.02674 D122 3.06313 0.00056 -0.01172 0.02688 0.01522 3.07835 D123 -0.12168 0.00159 -0.01042 0.05697 0.04661 -0.07507 D124 0.00761 0.00037 -0.00013 0.01233 0.01220 0.01981 D125 3.10598 0.00140 0.00117 0.04243 0.04359 -3.13362 D126 -3.06435 -0.00060 0.01079 -0.02739 -0.01657 -3.08092 D127 0.07694 -0.00085 0.01096 -0.03469 -0.02368 0.05326 D128 -0.00419 -0.00042 0.00001 -0.01360 -0.01358 -0.01778 D129 3.13710 -0.00067 0.00018 -0.02089 -0.02070 3.11640 D130 -0.01675 0.00014 0.00037 0.00347 0.00384 -0.01291 D131 3.12954 0.00021 0.00030 0.00600 0.00630 3.13584 D132 -3.11569 -0.00088 -0.00091 -0.02627 -0.02714 3.14035 D133 0.03059 -0.00081 -0.00098 -0.02373 -0.02468 0.00591 D134 0.02210 -0.00061 -0.00049 -0.01822 -0.01870 0.00339 D135 -3.12163 -0.00023 -0.00048 -0.00646 -0.00694 -3.12856 D136 -3.12423 -0.00069 -0.00042 -0.02076 -0.02117 3.13778 D137 0.01523 -0.00031 -0.00041 -0.00901 -0.00941 0.00582 D138 -0.01867 0.00056 0.00037 0.01694 0.01732 -0.00135 D139 3.13337 0.00045 0.00017 0.01377 0.01396 -3.13586 D140 3.12506 0.00018 0.00037 0.00518 0.00555 3.13060 D141 -0.00609 0.00007 0.00017 0.00200 0.00218 -0.00391 D142 0.00987 -0.00005 -0.00014 -0.00094 -0.00108 0.00879 D143 -3.13143 0.00020 -0.00031 0.00627 0.00600 -3.12543 D144 3.14110 0.00006 0.00006 0.00219 0.00225 -3.13984 D145 -0.00020 0.00031 -0.00011 0.00941 0.00933 0.00913 D146 -3.03006 0.00036 0.00826 -0.00876 -0.00078 -3.03084 D147 0.17277 -0.00084 0.00630 -0.04109 -0.03507 0.13770 D148 0.01082 -0.00019 -0.00039 -0.00508 -0.00541 0.00541 D149 -3.06954 -0.00139 -0.00235 -0.03742 -0.03970 -3.10924 D150 3.03130 0.00061 -0.00739 0.01127 0.00365 3.03495 D151 -0.12625 0.00079 -0.00651 0.01723 0.01057 -0.11568 D152 -0.00365 0.00015 0.00014 0.00635 0.00646 0.00281 D153 3.12199 0.00033 0.00102 0.01232 0.01338 3.13537 D154 -0.00154 -0.00011 0.00018 -0.00513 -0.00499 -0.00653 D155 -3.13424 -0.00028 -0.00023 -0.00753 -0.00776 3.14118 D156 3.07994 0.00110 0.00211 0.02677 0.02874 3.10869 D157 -0.05276 0.00093 0.00170 0.02436 0.02598 -0.02678 D158 -0.01498 0.00043 0.00029 0.01397 0.01428 -0.00070 D159 3.13644 0.00013 -0.00008 0.00514 0.00510 3.14154 D160 3.11763 0.00060 0.00071 0.01644 0.01710 3.13473 D161 -0.01413 0.00030 0.00034 0.00760 0.00792 -0.00622 D162 0.02214 -0.00048 -0.00054 -0.01281 -0.01331 0.00883 D163 -3.12268 -0.00034 -0.00068 -0.01081 -0.01150 -3.13418 D164 -3.12927 -0.00018 -0.00017 -0.00400 -0.00415 -3.13341 D165 0.00910 -0.00003 -0.00031 -0.00200 -0.00233 0.00677 D166 -0.01286 0.00019 0.00033 0.00255 0.00285 -0.01001 D167 -3.13842 0.00001 -0.00055 -0.00350 -0.00412 3.14064 D168 3.13192 0.00005 0.00047 0.00059 0.00106 3.13298 D169 0.00636 -0.00013 -0.00041 -0.00546 -0.00590 0.00045 Item Value Threshold Converged? Maximum Force 0.008863 0.000450 NO RMS Force 0.001176 0.000300 NO Maximum Displacement 0.511089 0.001800 NO RMS Displacement 0.082241 0.001200 NO Predicted change in Energy=-1.976983D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C24H25OP Framework group C1[X(C24H25OP)] Deg. of freedom 147 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 -0.056999 0.093303 -0.120292 2 6 0 -1.403489 0.796767 -1.338251 3 6 0 -2.461830 0.613690 -0.262735 4 6 0 -3.700923 -0.291561 -0.551985 5 6 0 -4.940915 0.484141 -0.048690 6 6 0 -4.373268 1.474148 0.983682 7 6 0 -3.060370 1.914234 0.325554 8 1 0 -3.276331 2.617410 -0.491035 9 1 0 -2.355489 2.399640 1.008768 10 1 0 -5.051448 2.306413 1.202299 11 1 0 -4.160728 0.958172 1.928996 12 1 0 -5.399161 1.043854 -0.875023 13 1 0 -5.713141 -0.176539 0.359987 14 1 0 -3.578471 -1.221352 0.013476 15 1 0 -3.781766 -0.557519 -1.611653 16 8 0 -1.597804 -0.021453 0.718142 17 1 0 -1.527266 0.163290 -2.223184 18 1 0 -1.236153 1.825100 -1.671656 19 6 0 1.238600 1.288789 -0.831268 20 6 0 1.510710 2.469194 -0.122514 21 6 0 2.294949 3.481042 -0.677887 22 6 0 2.827349 3.332161 -1.958904 23 6 0 2.552793 2.172176 -2.682976 24 6 0 1.753688 1.167919 -2.130515 25 1 0 1.530651 0.288230 -2.726585 26 1 0 2.956993 2.046985 -3.684822 27 1 0 3.445174 4.115404 -2.390460 28 1 0 2.496029 4.383415 -0.105392 29 1 0 1.125031 2.592927 0.886748 30 6 0 0.298016 -1.574197 -0.841289 31 6 0 1.593883 -2.062295 -1.064830 32 6 0 1.798409 -3.357030 -1.541527 33 6 0 0.712288 -4.196108 -1.790094 34 6 0 -0.580879 -3.727831 -1.561677 35 6 0 -0.784599 -2.431871 -1.087194 36 1 0 -1.796697 -2.089510 -0.900813 37 1 0 -1.436636 -4.372391 -1.745887 38 1 0 0.873672 -5.208874 -2.150031 39 1 0 2.812303 -3.710077 -1.711767 40 1 0 2.454958 -1.431507 -0.878918 41 6 0 0.829170 -0.112031 1.584019 42 6 0 2.232072 -0.195756 1.628139 43 6 0 2.911916 -0.474289 2.814335 44 6 0 2.203998 -0.670691 3.999653 45 6 0 0.813879 -0.583725 3.979767 46 6 0 0.135729 -0.314235 2.788378 47 1 0 -0.942592 -0.251372 2.792137 48 1 0 0.245966 -0.727198 4.896133 49 1 0 2.729798 -0.887992 4.926178 50 1 0 3.997790 -0.531634 2.810038 51 1 0 2.817885 -0.018646 0.734547 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2031795 0.1711485 0.1595128 Standard basis: 6-31G(d) (6D, 7F) There are 444 symmetry adapted cartesian basis functions of A symmetry. There are 444 symmetry adapted basis functions of A symmetry. 444 basis functions, 852 primitive gaussians, 444 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2512.5059640758 Hartrees. NAtoms= 51 NActive= 51 NUniq= 51 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= 444 RedAO= T EigKep= 4.66D-04 NBF= 444 NBsUse= 444 1.00D-06 EigRej= -1.00D+00 NBFU= 444 Initial guess from the checkpoint file: "/scratch/webmo-5066/610391/Gau-1195.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.998381 -0.055662 -0.007547 0.008963 Ang= -6.52 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1346.13498591 A.U. after 12 cycles NFock= 12 Conv=0.77D-08 -V/T= 2.0083 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 0.002034163 0.001725929 -0.000623892 2 6 -0.002166019 -0.001197557 0.001360597 3 6 0.000482387 0.000601818 0.001033595 4 6 0.000187338 0.000262380 0.000011175 5 6 0.000246497 -0.000272774 0.000290967 6 6 0.000011168 0.000070082 0.000227424 7 6 0.000102848 -0.000145164 -0.000657575 8 1 -0.000063057 -0.000317103 0.000017894 9 1 -0.000185763 -0.000161007 0.000211667 10 1 0.000105377 -0.000089794 -0.000070162 11 1 -0.000111175 -0.000160610 0.000000898 12 1 0.000015825 -0.000049757 -0.000096065 13 1 0.000053158 0.000159694 0.000013231 14 1 0.000238337 0.000236761 0.000458704 15 1 0.000128867 0.000153398 0.000042701 16 8 -0.000277797 0.000607312 -0.003486021 17 1 -0.000423124 0.000187408 0.000024563 18 1 0.000928998 0.000123824 -0.000330684 19 6 0.001369612 0.001112230 -0.002765853 20 6 0.000464784 0.000057447 -0.002261990 21 6 -0.000199478 0.000702864 0.000165103 22 6 0.000030363 0.000735277 0.000172649 23 6 -0.000029768 -0.001019447 0.000296787 24 6 -0.000100690 -0.000719319 0.000763401 25 1 0.000049259 -0.001163359 -0.000905006 26 1 0.000133463 -0.000088634 -0.000110997 27 1 0.000007872 -0.000112320 -0.000066980 28 1 0.000077506 -0.000136390 0.000094434 29 1 0.000025343 0.000013580 -0.000205162 30 6 0.002354775 -0.001507411 -0.000841596 31 6 -0.001768767 0.000830762 0.001561820 32 6 -0.000466922 0.000112451 -0.000512216 33 6 0.000102215 -0.000289511 -0.000271447 34 6 0.000370674 -0.000460364 0.000229427 35 6 -0.000653203 0.000203776 0.001247719 36 1 -0.000384479 -0.000205605 -0.001198024 37 1 0.000015260 0.000091106 -0.000105507 38 1 -0.000230313 0.000053151 0.000255551 39 1 0.000065725 -0.000016389 0.000094465 40 1 -0.000101393 0.000213803 -0.000005809 41 6 -0.001821165 -0.002142847 0.002005878 42 6 0.000330986 0.001693059 0.000814884 43 6 -0.000690017 0.000066802 -0.000256566 44 6 0.000063828 -0.000182510 -0.000229720 45 6 0.000774294 -0.000098609 0.000133821 46 6 0.000135803 0.001022047 0.001633923 47 1 0.000350861 -0.000769182 0.000918655 48 1 -0.000105897 -0.000132203 0.000118611 49 1 -0.000141391 0.000184142 0.000148941 50 1 -0.000061361 0.000008029 0.000134115 51 1 -0.001275804 0.000208736 0.000517672 ------------------------------------------------------------------- Cartesian Forces: Max 0.003486021 RMS 0.000800980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006015851 RMS 0.000788183 Search for a local minimum. Step number 7 out of a maximum of 306 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 DE= -9.94D-04 DEPred=-1.98D-03 R= 5.03D-01 TightC=F SS= 1.41D+00 RLast= 4.00D-01 DXNew= 2.5244D+00 1.2003D+00 Trust test= 5.03D-01 RLast= 4.00D-01 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00372 0.00481 0.00521 0.00534 0.00661 Eigenvalues --- 0.00933 0.01377 0.01666 0.01801 0.01933 Eigenvalues --- 0.02048 0.02142 0.02686 0.02803 0.02844 Eigenvalues --- 0.02849 0.02851 0.02852 0.02855 0.02855 Eigenvalues --- 0.02855 0.02855 0.02856 0.02856 0.02856 Eigenvalues --- 0.02856 0.02856 0.02857 0.02857 0.02857 Eigenvalues --- 0.02857 0.02858 0.02858 0.02859 0.02865 Eigenvalues --- 0.03049 0.03211 0.03715 0.04046 0.04165 Eigenvalues --- 0.04310 0.04442 0.04579 0.05039 0.05218 Eigenvalues --- 0.05396 0.05609 0.05710 0.06123 0.06636 Eigenvalues --- 0.06690 0.06961 0.07063 0.07335 0.07940 Eigenvalues --- 0.08637 0.09192 0.10026 0.11100 0.11735 Eigenvalues --- 0.11966 0.13955 0.15726 0.15960 0.15995 Eigenvalues --- 0.15995 0.15997 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16070 0.16127 0.16499 0.19309 0.20471 Eigenvalues --- 0.20972 0.21973 0.21993 0.21999 0.22003 Eigenvalues --- 0.22003 0.22052 0.22332 0.23016 0.23316 Eigenvalues --- 0.23415 0.23648 0.23787 0.24180 0.25563 Eigenvalues --- 0.26202 0.27041 0.27596 0.27895 0.29169 Eigenvalues --- 0.29249 0.29790 0.30417 0.31910 0.31929 Eigenvalues --- 0.31963 0.31982 0.32032 0.32100 0.32136 Eigenvalues --- 0.32175 0.32288 0.32326 0.32864 0.33212 Eigenvalues --- 0.33239 0.33243 0.33246 0.33251 0.33257 Eigenvalues --- 0.33260 0.33263 0.33274 0.33453 0.33521 Eigenvalues --- 0.33547 0.33702 0.35510 0.43733 0.50428 Eigenvalues --- 0.50481 0.50531 0.50806 0.50873 0.52418 Eigenvalues --- 0.55992 0.56492 0.56647 0.56693 0.56728 Eigenvalues --- 0.56738 0.56752 0.56774 0.56779 0.56805 Eigenvalues --- 0.56946 0.57360 RFO step: Lambda=-1.31240097D-03 EMin= 3.71880304D-03 Quartic linear search produced a step of -0.29089. Iteration 1 RMS(Cart)= 0.06059704 RMS(Int)= 0.00085324 Iteration 2 RMS(Cart)= 0.00157262 RMS(Int)= 0.00005328 Iteration 3 RMS(Cart)= 0.00000101 RMS(Int)= 0.00005328 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005328 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.67955 0.00154 -0.00002 0.00507 0.00507 3.68461 R2 3.32195 -0.00091 0.00387 -0.01416 -0.01029 3.31166 R3 3.59210 -0.00167 -0.00374 0.00296 -0.00078 3.59132 R4 3.49800 0.00092 -0.00339 0.00716 0.00377 3.50177 R5 3.65071 -0.00602 0.00203 -0.03035 -0.02832 3.62239 R6 2.87235 0.00087 0.00004 0.00367 0.00370 2.87605 R7 2.06985 0.00006 -0.00049 0.00073 0.00024 2.07009 R8 2.06718 -0.00047 -0.00074 0.00015 -0.00058 2.06660 R9 2.95094 0.00038 0.00154 -0.00119 0.00035 2.95129 R10 2.92496 -0.00042 -0.00024 -0.00006 -0.00031 2.92465 R11 2.74633 0.00103 0.00090 0.00072 0.00161 2.74794 R12 2.92303 -0.00001 0.00031 -0.00043 -0.00012 2.92291 R13 2.06945 -0.00036 -0.00090 0.00091 0.00001 2.06946 R14 2.07023 -0.00016 -0.00035 0.00026 -0.00008 2.07015 R15 2.90805 -0.00029 -0.00027 -0.00011 -0.00037 2.90767 R16 2.07534 -0.00010 -0.00043 0.00053 0.00010 2.07544 R17 2.06996 -0.00006 -0.00051 0.00079 0.00028 2.07024 R18 2.89721 0.00019 0.00065 -0.00140 -0.00075 2.89646 R19 2.07042 -0.00005 -0.00048 0.00073 0.00025 2.07067 R20 2.07442 -0.00006 -0.00049 0.00074 0.00026 2.07468 R21 2.07691 -0.00003 -0.00037 0.00060 0.00023 2.07713 R22 2.06945 -0.00026 -0.00063 0.00068 0.00005 2.06950 R23 2.65218 0.00016 -0.00136 0.00326 0.00190 2.65407 R24 2.65099 -0.00002 -0.00094 0.00176 0.00081 2.65180 R25 2.63704 0.00058 -0.00073 0.00237 0.00164 2.63867 R26 2.05509 0.00006 -0.00044 0.00088 0.00044 2.05553 R27 2.63657 0.00065 -0.00041 0.00182 0.00141 2.63798 R28 2.05491 -0.00012 -0.00061 0.00087 0.00027 2.05518 R29 2.63563 0.00119 -0.00027 0.00221 0.00195 2.63757 R30 2.05400 -0.00009 -0.00066 0.00103 0.00037 2.05437 R31 2.64042 -0.00048 -0.00086 0.00123 0.00037 2.64080 R32 2.05515 -0.00011 -0.00075 0.00116 0.00041 2.05556 R33 2.05181 0.00107 -0.00004 0.00209 0.00205 2.05386 R34 2.65066 0.00020 -0.00071 0.00109 0.00041 2.65107 R35 2.65110 -0.00013 0.00041 -0.00097 -0.00053 2.65057 R36 2.63575 0.00026 -0.00104 0.00251 0.00146 2.63722 R37 2.04746 0.00022 0.00136 -0.00100 0.00036 2.04783 R38 2.63581 0.00039 -0.00055 0.00195 0.00137 2.63718 R39 2.05416 -0.00011 -0.00071 0.00109 0.00038 2.05455 R40 2.63462 0.00042 -0.00059 0.00213 0.00152 2.63614 R41 2.05389 -0.00009 -0.00058 0.00088 0.00029 2.05419 R42 2.63625 0.00035 -0.00085 0.00235 0.00150 2.63775 R43 2.05425 -0.00011 -0.00064 0.00099 0.00034 2.05460 R44 2.04954 -0.00116 -0.00221 0.00172 -0.00049 2.04905 R45 2.65713 -0.00048 -0.00094 0.00036 -0.00056 2.65656 R46 2.65386 -0.00027 -0.00171 0.00117 -0.00053 2.65333 R47 2.63671 -0.00022 -0.00092 0.00179 0.00086 2.63758 R48 2.04672 0.00132 0.00229 -0.00049 0.00179 2.04851 R49 2.63527 0.00099 0.00057 0.00099 0.00153 2.63680 R50 2.05488 -0.00006 -0.00078 0.00124 0.00047 2.05535 R51 2.63235 0.00114 0.00047 0.00125 0.00171 2.63406 R52 2.05462 -0.00014 -0.00071 0.00100 0.00029 2.05492 R53 2.64016 0.00006 -0.00141 0.00294 0.00153 2.64169 R54 2.05523 -0.00012 -0.00064 0.00088 0.00024 2.05547 R55 2.04120 0.00110 0.00104 -0.00001 0.00103 2.04224 A1 1.28263 0.00004 0.00043 0.00128 0.00171 1.28433 A2 1.58095 0.00219 0.00851 -0.00132 0.00716 1.58811 A3 1.78692 -0.00113 -0.00092 0.00286 0.00193 1.78885 A4 2.70795 -0.00186 -0.00057 -0.00424 -0.00482 2.70313 A5 2.52675 0.00215 0.00151 0.01251 0.01418 2.54093 A6 1.87033 0.00069 0.00540 -0.00153 0.00387 1.87420 A7 1.54515 -0.00131 -0.00062 -0.00119 -0.00177 1.54337 A8 1.86517 -0.00260 -0.00489 -0.01185 -0.01672 1.84845 A9 1.65506 -0.00124 -0.00910 0.00349 -0.00558 1.64949 A10 1.73139 0.00300 0.00277 0.00273 0.00553 1.73691 A11 1.56617 -0.00027 -0.00034 -0.00361 -0.00392 1.56226 A12 1.95473 0.00036 0.00430 -0.00503 -0.00076 1.95397 A13 2.00919 -0.00025 -0.00160 0.00026 -0.00137 2.00782 A14 2.00791 0.00040 -0.00040 0.00786 0.00748 2.01539 A15 2.02128 -0.00029 0.00173 -0.00929 -0.00760 2.01368 A16 1.89096 0.00004 -0.00291 0.00761 0.00472 1.89568 A17 2.08433 0.00045 0.00125 0.00108 0.00234 2.08666 A18 2.02304 0.00017 -0.00079 -0.00113 -0.00192 2.02112 A19 1.68731 -0.00042 0.00139 -0.00221 -0.00080 1.68651 A20 1.82415 -0.00054 -0.00185 0.00062 -0.00123 1.82292 A21 1.92135 0.00017 0.00152 -0.00114 0.00040 1.92175 A22 1.91834 0.00023 -0.00131 0.00286 0.00153 1.91987 A23 1.85992 0.00043 0.00135 -0.00097 0.00038 1.86030 A24 1.88370 0.00004 0.00045 0.00037 0.00082 1.88452 A25 1.95893 -0.00011 0.00072 -0.00158 -0.00086 1.95807 A26 1.92561 -0.00032 -0.00106 -0.00085 -0.00190 1.92370 A27 1.95769 -0.00021 -0.00116 0.00195 0.00080 1.95849 A28 1.87715 0.00017 -0.00029 0.00099 0.00071 1.87786 A29 1.81852 -0.00026 -0.00034 -0.00079 -0.00112 1.81740 A30 1.92331 -0.00002 -0.00036 0.00124 0.00088 1.92419 A31 1.96500 0.00023 0.00078 -0.00098 -0.00020 1.96480 A32 1.90796 0.00010 -0.00000 0.00082 0.00082 1.90878 A33 1.97990 -0.00001 0.00061 -0.00175 -0.00113 1.97877 A34 1.86916 -0.00004 -0.00070 0.00151 0.00081 1.86997 A35 1.78500 0.00001 -0.00013 -0.00051 -0.00064 1.78436 A36 1.97602 -0.00014 -0.00031 0.00079 0.00048 1.97650 A37 1.92489 0.00003 0.00108 -0.00289 -0.00181 1.92308 A38 1.97978 0.00016 0.00038 0.00040 0.00078 1.98056 A39 1.91642 -0.00008 -0.00056 0.00119 0.00063 1.91705 A40 1.88081 0.00002 -0.00041 0.00085 0.00045 1.88125 A41 1.82669 0.00039 0.00174 -0.00222 -0.00048 1.82621 A42 1.90835 -0.00016 0.00165 -0.00559 -0.00394 1.90441 A43 1.93977 -0.00023 -0.00210 0.00441 0.00230 1.94207 A44 1.91169 -0.00011 0.00002 -0.00096 -0.00093 1.91076 A45 1.99393 -0.00001 -0.00048 0.00273 0.00225 1.99618 A46 1.88223 0.00011 -0.00067 0.00110 0.00043 1.88266 A47 1.74230 0.00059 -0.00235 0.00469 0.00237 1.74467 A48 2.06261 0.00256 -0.00026 0.00817 0.00799 2.07059 A49 2.14418 -0.00383 -0.00055 -0.00851 -0.00898 2.13520 A50 2.05894 0.00132 0.00260 -0.00127 0.00137 2.06031 A51 2.11511 -0.00081 -0.00179 0.00117 -0.00063 2.11448 A52 2.08932 0.00039 0.00074 -0.00017 0.00058 2.08990 A53 2.07849 0.00042 0.00105 -0.00093 0.00013 2.07862 A54 2.09727 -0.00019 0.00026 -0.00091 -0.00065 2.09662 A55 2.08990 0.00000 -0.00040 0.00058 0.00018 2.09008 A56 2.09598 0.00019 0.00012 0.00035 0.00047 2.09645 A57 2.08322 0.00030 0.00062 0.00004 0.00067 2.08389 A58 2.09966 -0.00008 -0.00056 0.00082 0.00026 2.09992 A59 2.10029 -0.00023 -0.00005 -0.00086 -0.00091 2.09937 A60 2.10028 -0.00013 -0.00036 0.00050 0.00014 2.10042 A61 2.09535 0.00020 0.00037 0.00005 0.00042 2.09577 A62 2.08755 -0.00007 -0.00001 -0.00054 -0.00055 2.08700 A63 2.11094 -0.00048 -0.00120 0.00051 -0.00071 2.11023 A64 2.09766 -0.00021 0.00007 -0.00098 -0.00091 2.09675 A65 2.07457 0.00069 0.00114 0.00050 0.00164 2.07621 A66 2.15643 -0.00240 -0.00061 -0.01112 -0.01198 2.14445 A67 2.06122 0.00234 0.00009 0.01274 0.01260 2.07382 A68 2.06266 0.00012 0.00045 0.00110 0.00143 2.06408 A69 2.10942 0.00010 -0.00023 -0.00001 -0.00016 2.10927 A70 2.09936 -0.00012 -0.00021 -0.00098 -0.00118 2.09818 A71 2.07435 0.00002 0.00023 0.00116 0.00139 2.07574 A72 2.10035 -0.00020 0.00010 -0.00093 -0.00083 2.09952 A73 2.08494 0.00012 -0.00052 0.00135 0.00082 2.08576 A74 2.09788 0.00008 0.00043 -0.00041 0.00002 2.09790 A75 2.08405 0.00005 0.00012 0.00037 0.00048 2.08453 A76 2.09896 -0.00002 -0.00009 -0.00013 -0.00021 2.09875 A77 2.10013 -0.00003 -0.00002 -0.00025 -0.00025 2.09988 A78 2.09809 -0.00005 0.00017 -0.00033 -0.00014 2.09795 A79 2.09817 0.00002 0.00024 -0.00041 -0.00018 2.09799 A80 2.08690 0.00004 -0.00042 0.00076 0.00034 2.08724 A81 2.11164 -0.00002 -0.00063 -0.00012 -0.00069 2.11095 A82 2.09096 0.00018 0.00175 -0.00172 -0.00002 2.09094 A83 2.08056 -0.00016 -0.00111 0.00177 0.00062 2.08117 A84 2.08481 0.00040 -0.00610 0.01626 0.00997 2.09478 A85 2.14763 -0.00232 0.00324 -0.01723 -0.01423 2.13339 A86 2.04561 0.00199 0.00297 0.00427 0.00712 2.05273 A87 2.12316 -0.00082 -0.00119 -0.00351 -0.00463 2.11853 A88 2.09905 0.00007 -0.00035 0.00115 0.00082 2.09987 A89 2.06067 0.00074 0.00117 0.00278 0.00398 2.06465 A90 2.09830 -0.00037 -0.00084 0.00068 -0.00017 2.09812 A91 2.08717 0.00006 -0.00065 0.00128 0.00064 2.08781 A92 2.09770 0.00031 0.00148 -0.00197 -0.00048 2.09722 A93 2.07793 0.00058 0.00064 0.00211 0.00274 2.08066 A94 2.10247 -0.00039 0.00005 -0.00229 -0.00223 2.10024 A95 2.10279 -0.00019 -0.00070 0.00018 -0.00051 2.10228 A96 2.10437 -0.00040 0.00019 -0.00182 -0.00162 2.10275 A97 2.09537 0.00035 0.00131 -0.00150 -0.00020 2.09517 A98 2.08345 0.00005 -0.00150 0.00332 0.00182 2.08526 A99 2.11695 -0.00099 -0.00181 -0.00170 -0.00348 2.11346 A100 2.08007 0.00011 0.00048 -0.00134 -0.00089 2.07918 A101 2.08613 0.00088 0.00131 0.00313 0.00441 2.09054 D1 0.06126 0.00038 0.00495 -0.00093 0.00401 0.06527 D2 -1.98158 -0.00001 0.00467 -0.00692 -0.00227 -1.98385 D3 2.13125 -0.00016 0.00633 -0.01331 -0.00698 2.12426 D4 -2.52368 -0.00085 0.00781 -0.01532 -0.00747 -2.53115 D5 1.71667 -0.00124 0.00753 -0.02130 -0.01375 1.70292 D6 -0.45369 -0.00139 0.00919 -0.02769 -0.01846 -0.47215 D7 1.88475 0.00140 0.01092 -0.00306 0.00787 1.89262 D8 -0.15809 0.00101 0.01064 -0.00905 0.00159 -0.15650 D9 -2.32845 0.00086 0.01230 -0.01544 -0.00312 -2.33157 D10 -0.72875 0.00004 0.00426 -0.01188 -0.00761 -0.73636 D11 -2.77159 -0.00034 0.00397 -0.01787 -0.01390 -2.78549 D12 1.34123 -0.00050 0.00564 -0.02425 -0.01861 1.32263 D13 -0.06503 -0.00040 -0.00520 0.00087 -0.00433 -0.06936 D14 1.09272 0.00197 0.01080 -0.01141 -0.00064 1.09207 D15 -1.77886 0.00098 -0.00296 -0.00294 -0.00590 -1.78476 D16 2.77336 -0.00177 -0.00580 -0.00540 -0.01123 2.76213 D17 1.73180 0.00081 -0.01384 0.06999 0.05618 1.78798 D18 -1.20586 0.00031 -0.02559 0.07936 0.05379 -1.15208 D19 0.65976 -0.00117 -0.02709 0.07920 0.05210 0.71186 D20 -2.27791 -0.00166 -0.03883 0.08858 0.04971 -2.22820 D21 -2.75141 0.00010 -0.01264 0.07161 0.05900 -2.69242 D22 0.59411 -0.00040 -0.02439 0.08098 0.05660 0.65071 D23 -0.98610 0.00248 -0.01321 0.07390 0.06068 -0.92542 D24 2.35942 0.00198 -0.02496 0.08328 0.05829 2.41771 D25 2.30668 -0.00062 -0.01238 -0.05658 -0.06899 2.23769 D26 -0.91790 0.00030 -0.01324 -0.01729 -0.03058 -0.94848 D27 -2.64470 -0.00077 -0.01139 -0.05470 -0.06608 -2.71078 D28 0.41390 0.00015 -0.01225 -0.01542 -0.02767 0.38623 D29 0.65838 -0.00198 -0.02000 -0.05319 -0.07317 0.58521 D30 -2.56620 -0.00105 -0.02086 -0.01391 -0.03476 -2.60096 D31 -1.05107 -0.00110 -0.01021 -0.05537 -0.06556 -1.11663 D32 2.00753 -0.00018 -0.01107 -0.01609 -0.02715 1.98038 D33 -2.46345 0.00099 0.02366 0.04980 0.07342 -2.39003 D34 0.78995 -0.00001 0.02229 0.01359 0.03592 0.82587 D35 3.07021 0.00064 0.02288 0.03933 0.06218 3.13239 D36 0.04042 -0.00036 0.02151 0.00312 0.02469 0.06510 D37 -0.68448 0.00256 0.02388 0.05205 0.07587 -0.60861 D38 2.56892 0.00156 0.02252 0.01584 0.03837 2.60729 D39 1.20010 0.00008 0.01744 0.04100 0.05842 1.25852 D40 -1.82969 -0.00092 0.01607 0.00479 0.02092 -1.80877 D41 -2.12370 -0.00050 -0.00928 0.00388 -0.00536 -2.12906 D42 1.95274 -0.00031 -0.00688 0.00302 -0.00383 1.94892 D43 -0.07155 -0.00039 -0.00589 0.00141 -0.00443 -0.07598 D44 -0.12904 -0.00016 -0.00472 -0.00199 -0.00670 -0.13574 D45 -2.33578 0.00003 -0.00232 -0.00285 -0.00516 -2.34094 D46 1.92311 -0.00005 -0.00132 -0.00446 -0.00577 1.91734 D47 2.10019 0.00001 -0.00771 0.00789 0.00017 2.10036 D48 -0.10655 0.00020 -0.00531 0.00703 0.00170 -0.10485 D49 -2.13084 0.00012 -0.00432 0.00542 0.00110 -2.12975 D50 -2.35214 -0.00003 0.00242 -0.00185 0.00057 -2.35158 D51 1.86278 0.00009 0.00271 -0.00054 0.00218 1.86496 D52 -0.20267 -0.00007 0.00235 -0.00106 0.00129 -0.20139 D53 -0.05483 0.00006 0.00053 -0.00193 -0.00140 -0.05623 D54 -2.12309 0.00018 0.00082 -0.00062 0.00021 -2.12288 D55 2.09464 0.00001 0.00046 -0.00114 -0.00068 2.09396 D56 2.00444 0.00011 -0.00129 0.00121 -0.00009 2.00435 D57 -0.06381 0.00024 -0.00099 0.00252 0.00152 -0.06230 D58 -2.12927 0.00007 -0.00136 0.00199 0.00063 -2.12864 D59 2.81426 0.00019 -0.00142 0.00510 0.00367 2.81793 D60 0.76763 0.00019 -0.00318 0.01004 0.00686 0.77449 D61 -1.30828 0.00029 -0.00210 0.00953 0.00742 -1.30085 D62 0.48203 -0.00007 -0.00082 0.00397 0.00314 0.48517 D63 -1.56460 -0.00008 -0.00258 0.00891 0.00633 -1.55827 D64 2.64268 0.00003 -0.00150 0.00840 0.00690 2.64957 D65 -1.57930 -0.00010 -0.00095 0.00356 0.00260 -1.57670 D66 2.65725 -0.00010 -0.00272 0.00850 0.00579 2.66304 D67 0.58135 0.00001 -0.00164 0.00799 0.00636 0.58770 D68 0.08045 0.00050 0.00647 -0.00106 0.00541 0.08585 D69 2.25706 0.00086 0.00925 -0.00145 0.00780 2.26486 D70 -2.02594 0.00044 0.00713 0.00028 0.00741 -2.01852 D71 -0.38898 -0.00002 0.00007 -0.00076 -0.00069 -0.38966 D72 1.65603 -0.00005 -0.00028 0.00035 0.00007 1.65610 D73 -2.54166 0.00004 -0.00091 0.00247 0.00156 -2.54010 D74 1.65161 0.00011 0.00082 -0.00131 -0.00049 1.65111 D75 -2.58657 0.00008 0.00046 -0.00020 0.00027 -2.58631 D76 -0.50108 0.00016 -0.00016 0.00192 0.00176 -0.49932 D77 -2.53922 -0.00004 -0.00102 0.00066 -0.00037 -2.53959 D78 -0.49421 -0.00007 -0.00138 0.00177 0.00039 -0.49382 D79 1.59128 0.00001 -0.00200 0.00389 0.00188 1.59316 D80 0.68381 -0.00017 -0.00112 0.00374 0.00261 0.68642 D81 2.82048 -0.00005 -0.00091 0.00432 0.00340 2.82388 D82 -1.35383 -0.00009 -0.00087 0.00387 0.00300 -1.35082 D83 -1.37180 -0.00006 -0.00053 0.00234 0.00181 -1.37000 D84 0.76488 0.00007 -0.00032 0.00291 0.00260 0.76747 D85 2.87375 0.00002 -0.00028 0.00247 0.00219 2.87595 D86 2.82677 -0.00007 -0.00003 0.00098 0.00095 2.82772 D87 -1.31974 0.00006 0.00018 0.00156 0.00174 -1.31800 D88 0.78914 0.00001 0.00022 0.00112 0.00134 0.79048 D89 -0.72640 -0.00013 0.00044 -0.00442 -0.00398 -0.73038 D90 1.31793 -0.00016 0.00331 -0.01256 -0.00925 1.30869 D91 -2.85189 -0.00011 0.00213 -0.00997 -0.00784 -2.85972 D92 -2.86052 -0.00006 0.00070 -0.00526 -0.00456 -2.86509 D93 -0.81619 -0.00009 0.00357 -0.01340 -0.00983 -0.82602 D94 1.29718 -0.00004 0.00239 -0.01081 -0.00842 1.28876 D95 1.31731 -0.00013 0.00136 -0.00748 -0.00611 1.31120 D96 -2.92154 -0.00016 0.00424 -0.01562 -0.01138 -2.93292 D97 -0.80817 -0.00011 0.00306 -0.01303 -0.00997 -0.81814 D98 -2.97305 0.00059 -0.00493 0.01255 0.00764 -2.96541 D99 0.19351 0.00033 -0.00554 0.00903 0.00350 0.19701 D100 -0.02529 0.00044 0.00595 0.00271 0.00865 -0.01664 D101 3.14127 0.00018 0.00534 -0.00081 0.00451 -3.13740 D102 2.97712 0.00019 0.00547 -0.00956 -0.00411 2.97301 D103 -0.15888 -0.00011 0.00504 -0.01406 -0.00904 -0.16792 D104 0.03904 -0.00044 -0.00600 -0.00125 -0.00723 0.03182 D105 -3.09696 -0.00075 -0.00643 -0.00575 -0.01216 -3.10911 D106 -0.00145 -0.00016 -0.00222 -0.00209 -0.00431 -0.00576 D107 -3.13500 -0.00022 -0.00069 -0.00449 -0.00518 -3.14018 D108 3.11533 0.00010 -0.00161 0.00142 -0.00019 3.11514 D109 -0.01822 0.00005 -0.00008 -0.00098 -0.00106 -0.01928 D110 0.01506 -0.00015 -0.00164 -0.00004 -0.00168 0.01338 D111 -3.13288 0.00006 0.00080 0.00079 0.00160 -3.13128 D112 -3.13460 -0.00009 -0.00317 0.00237 -0.00081 -3.13541 D113 0.00064 0.00011 -0.00074 0.00320 0.00247 0.00311 D114 -0.00138 0.00014 0.00159 0.00148 0.00308 0.00170 D115 3.13513 0.00033 0.00238 0.00342 0.00581 3.14094 D116 -3.13662 -0.00006 -0.00085 0.00064 -0.00021 -3.13683 D117 -0.00011 0.00012 -0.00006 0.00258 0.00252 0.00241 D118 -0.02629 0.00018 0.00234 -0.00086 0.00149 -0.02480 D119 3.10978 0.00048 0.00276 0.00358 0.00635 3.11614 D120 3.12037 -0.00001 0.00155 -0.00279 -0.00123 3.11914 D121 -0.02674 0.00029 0.00198 0.00165 0.00363 -0.02311 D122 3.07835 0.00078 -0.00443 0.03694 0.03228 3.11063 D123 -0.07507 0.00063 -0.01356 0.05402 0.04026 -0.03481 D124 0.01981 -0.00025 -0.00355 -0.00289 -0.00643 0.01338 D125 -3.13362 -0.00039 -0.01268 0.01418 0.00155 -3.13206 D126 -3.08092 -0.00043 0.00482 -0.03278 -0.02823 -3.10915 D127 0.05326 -0.00072 0.00689 -0.04392 -0.03726 0.01600 D128 -0.01778 0.00031 0.00395 0.00372 0.00771 -0.01007 D129 3.11640 0.00003 0.00602 -0.00742 -0.00132 3.11508 D130 -0.01291 0.00009 -0.00112 0.00614 0.00498 -0.00793 D131 3.13584 -0.00003 -0.00183 0.00448 0.00265 3.13849 D132 3.14035 0.00024 0.00790 -0.01067 -0.00288 3.13747 D133 0.00591 0.00011 0.00718 -0.01234 -0.00521 0.00070 D134 0.00339 0.00001 0.00544 -0.01003 -0.00456 -0.00117 D135 -3.12856 -0.00017 0.00202 -0.00812 -0.00608 -3.13465 D136 3.13778 0.00014 0.00616 -0.00835 -0.00221 3.13557 D137 0.00582 -0.00004 0.00274 -0.00644 -0.00373 0.00209 D138 -0.00135 0.00005 -0.00504 0.01083 0.00581 0.00447 D139 -3.13586 -0.00002 -0.00406 0.00628 0.00220 -3.13367 D140 3.13060 0.00023 -0.00161 0.00893 0.00734 3.13794 D141 -0.00391 0.00016 -0.00063 0.00438 0.00372 -0.00019 D142 0.00879 -0.00022 0.00031 -0.00779 -0.00752 0.00126 D143 -3.12543 0.00006 -0.00175 0.00330 0.00145 -3.12398 D144 -3.13984 -0.00015 -0.00066 -0.00328 -0.00393 3.13942 D145 0.00913 0.00014 -0.00271 0.00781 0.00505 0.01417 D146 -3.03084 -0.00038 0.00023 -0.02253 -0.02262 -3.05346 D147 0.13770 -0.00023 0.01020 -0.04091 -0.03096 0.10674 D148 0.00541 0.00029 0.00157 0.01016 0.01180 0.01721 D149 -3.10924 0.00045 0.01155 -0.00823 0.00346 -3.10578 D150 3.03495 0.00050 -0.00106 0.02462 0.02335 3.05830 D151 -0.11568 0.00079 -0.00307 0.03609 0.03284 -0.08284 D152 0.00281 -0.00040 -0.00188 -0.01159 -0.01350 -0.01069 D153 3.13537 -0.00011 -0.00389 -0.00012 -0.00401 3.13135 D154 -0.00653 -0.00004 0.00145 -0.00711 -0.00570 -0.01224 D155 3.14118 0.00003 0.00226 -0.00597 -0.00371 3.13747 D156 3.10869 -0.00021 -0.00836 0.01086 0.00243 3.11111 D157 -0.02678 -0.00013 -0.00756 0.01200 0.00442 -0.02236 D158 -0.00070 -0.00010 -0.00415 0.00505 0.00093 0.00022 D159 3.14154 0.00008 -0.00148 0.00548 0.00401 -3.13764 D160 3.13473 -0.00018 -0.00497 0.00391 -0.00107 3.13366 D161 -0.00622 0.00000 -0.00230 0.00434 0.00201 -0.00420 D162 0.00883 -0.00000 0.00387 -0.00652 -0.00264 0.00619 D163 -3.13418 0.00007 0.00334 -0.00316 0.00014 -3.13404 D164 -3.13341 -0.00019 0.00121 -0.00695 -0.00572 -3.13914 D165 0.00677 -0.00012 0.00068 -0.00359 -0.00295 0.00382 D166 -0.01001 0.00027 -0.00083 0.01009 0.00921 -0.00081 D167 3.14064 -0.00002 0.00120 -0.00140 -0.00031 3.14033 D168 3.13298 0.00020 -0.00031 0.00676 0.00645 3.13943 D169 0.00045 -0.00009 0.00172 -0.00473 -0.00307 -0.00262 Item Value Threshold Converged? Maximum Force 0.006016 0.000450 NO RMS Force 0.000788 0.000300 NO Maximum Displacement 0.326891 0.001800 NO RMS Displacement 0.060580 0.001200 NO Predicted change in Energy=-9.038486D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C24H25OP Framework group C1[X(C24H25OP)] Deg. of freedom 147 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 -0.063157 0.066141 -0.123541 2 6 0 -1.371689 0.617623 -1.459724 3 6 0 -2.454371 0.593669 -0.390368 4 6 0 -3.706324 -0.320108 -0.581939 5 6 0 -4.939252 0.536326 -0.209369 6 6 0 -4.368684 1.642582 0.695159 7 6 0 -3.038545 1.970438 0.007749 8 1 0 -3.230824 2.556544 -0.902024 9 1 0 -2.335869 2.535503 0.629248 10 1 0 -5.034351 2.507449 0.792955 11 1 0 -4.180360 1.248695 1.702488 12 1 0 -5.373034 0.990301 -1.110451 13 1 0 -5.730469 -0.051288 0.269022 14 1 0 -3.613576 -1.168624 0.104127 15 1 0 -3.773340 -0.722219 -1.598740 16 8 0 -1.619059 0.078687 0.682756 17 1 0 -1.480688 -0.125373 -2.257266 18 1 0 -1.184574 1.593985 -1.915419 19 6 0 1.280221 1.122236 -0.955222 20 6 0 1.621592 2.355345 -0.376034 21 6 0 2.442165 3.265347 -1.045570 22 6 0 2.945498 2.956034 -2.310355 23 6 0 2.607698 1.738448 -2.903209 24 6 0 1.771630 0.837397 -2.238404 25 1 0 1.503833 -0.093675 -2.730988 26 1 0 2.993170 1.486385 -3.888650 27 1 0 3.592405 3.658185 -2.830293 28 1 0 2.693183 4.213234 -0.575176 29 1 0 1.258942 2.602934 0.619134 30 6 0 0.293669 -1.685672 -0.611041 31 6 0 1.595098 -2.171335 -0.807266 32 6 0 1.817576 -3.508646 -1.138435 33 6 0 0.743073 -4.389256 -1.270697 34 6 0 -0.555451 -3.921720 -1.067658 35 6 0 -0.776622 -2.582950 -0.740332 36 1 0 -1.791013 -2.239969 -0.569743 37 1 0 -1.401263 -4.598578 -1.160230 38 1 0 0.917620 -5.432251 -1.522340 39 1 0 2.835121 -3.861010 -1.288387 40 1 0 2.445840 -1.507709 -0.706448 41 6 0 0.771901 0.091411 1.601710 42 6 0 2.173873 0.081208 1.704770 43 6 0 2.810990 -0.005876 2.943562 44 6 0 2.058789 -0.070603 4.117004 45 6 0 0.667491 -0.047457 4.035373 46 6 0 0.031333 0.032086 2.793131 47 1 0 -1.048087 0.048106 2.742924 48 1 0 0.067991 -0.090097 4.941957 49 1 0 2.553155 -0.134784 5.083416 50 1 0 3.897609 -0.015361 2.989764 51 1 0 2.788464 0.158846 0.815188 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2041089 0.1701572 0.1605782 Standard basis: 6-31G(d) (6D, 7F) There are 444 symmetry adapted cartesian basis functions of A symmetry. There are 444 symmetry adapted basis functions of A symmetry. 444 basis functions, 852 primitive gaussians, 444 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2514.4877180251 Hartrees. NAtoms= 51 NActive= 51 NUniq= 51 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= 444 RedAO= T EigKep= 4.70D-04 NBF= 444 NBsUse= 444 1.00D-06 EigRej= -1.00D+00 NBFU= 444 Initial guess from the checkpoint file: "/scratch/webmo-5066/610391/Gau-1195.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.997673 0.066919 0.011922 0.005229 Ang= 7.82 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1346.13585177 A.U. after 12 cycles NFock= 12 Conv=0.71D-08 -V/T= 2.0083 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 -0.000678809 -0.000222163 -0.000723532 2 6 -0.000815150 0.000059085 0.000460236 3 6 -0.000382163 -0.000439887 0.000617789 4 6 -0.000189947 0.000155535 -0.000184811 5 6 0.000352357 -0.000274868 0.000265854 6 6 0.000213344 0.000080304 0.000293913 7 6 -0.000235842 -0.000227293 -0.000696074 8 1 0.000075742 -0.000100995 -0.000003482 9 1 -0.000096270 -0.000216366 0.000158149 10 1 0.000037020 -0.000111874 -0.000144187 11 1 -0.000142780 0.000042240 0.000045514 12 1 0.000053257 -0.000054138 -0.000137243 13 1 -0.000078867 0.000157980 0.000093329 14 1 -0.000043708 0.000156658 0.000305152 15 1 0.000169618 0.000076682 -0.000039608 16 8 0.000539164 -0.000767185 -0.000366511 17 1 0.000089855 0.000235033 0.000166153 18 1 0.000231336 0.000023538 -0.000233141 19 6 0.000960949 0.001954998 -0.001352191 20 6 -0.000463259 0.000157819 -0.000160356 21 6 -0.000513481 -0.000051959 0.000232681 22 6 0.000343586 0.000369136 -0.000060892 23 6 0.000112421 -0.000832361 0.000028237 24 6 -0.000294991 0.000015414 0.000997478 25 1 0.000105467 -0.000261689 -0.000466822 26 1 0.000230416 0.000090226 -0.000060573 27 1 0.000141414 -0.000164094 -0.000006509 28 1 0.000007526 -0.000231907 0.000028102 29 1 -0.000540883 -0.000140926 0.000258027 30 6 0.000458295 -0.000894133 0.000294731 31 6 -0.000465219 0.000001571 0.000401961 32 6 -0.000051697 0.000181305 -0.000026582 33 6 0.000237518 0.000090186 -0.000075832 34 6 -0.000108104 -0.000002373 0.000075889 35 6 0.000230267 0.000142610 0.000171696 36 1 -0.000172276 0.000096491 -0.000389376 37 1 -0.000072510 0.000214041 -0.000105520 38 1 -0.000052719 0.000150224 0.000192687 39 1 0.000163419 0.000004417 0.000194012 40 1 -0.000224555 0.000435481 -0.000016620 41 6 -0.000531283 0.000553195 0.002211537 42 6 0.000845966 -0.000462950 -0.001254038 43 6 -0.000289725 0.000048572 -0.000070722 44 6 -0.000044361 -0.000058369 -0.000102262 45 6 -0.000037654 -0.000068175 0.000278223 46 6 0.001155217 0.000537508 -0.001476086 47 1 0.000171775 0.000013449 -0.000103413 48 1 -0.000214567 -0.000091376 0.000150818 49 1 -0.000088410 0.000029561 0.000197548 50 1 0.000058282 -0.000038182 0.000264395 51 1 -0.000154982 -0.000359999 -0.000127730 ------------------------------------------------------------------- Cartesian Forces: Max 0.002211537 RMS 0.000443351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003336942 RMS 0.000373779 Search for a local minimum. Step number 8 out of a maximum of 306 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= -8.66D-04 DEPred=-9.04D-04 R= 9.58D-01 TightC=F SS= 1.41D+00 RLast= 2.91D-01 DXNew= 2.5244D+00 8.7407D-01 Trust test= 9.58D-01 RLast= 2.91D-01 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00372 0.00457 0.00504 0.00531 0.00812 Eigenvalues --- 0.00980 0.01323 0.01572 0.01823 0.02044 Eigenvalues --- 0.02053 0.02143 0.02614 0.02788 0.02845 Eigenvalues --- 0.02849 0.02851 0.02853 0.02855 0.02855 Eigenvalues --- 0.02855 0.02855 0.02856 0.02856 0.02856 Eigenvalues --- 0.02856 0.02857 0.02857 0.02857 0.02857 Eigenvalues --- 0.02857 0.02858 0.02859 0.02859 0.02895 Eigenvalues --- 0.03038 0.03226 0.03703 0.04059 0.04163 Eigenvalues --- 0.04316 0.04449 0.04654 0.05040 0.05228 Eigenvalues --- 0.05391 0.05612 0.05698 0.06128 0.06653 Eigenvalues --- 0.06711 0.06949 0.07061 0.07339 0.07948 Eigenvalues --- 0.08639 0.09185 0.10049 0.11095 0.11743 Eigenvalues --- 0.11977 0.13983 0.15386 0.15945 0.15996 Eigenvalues --- 0.15997 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16016 Eigenvalues --- 0.16064 0.16124 0.16329 0.19359 0.20460 Eigenvalues --- 0.20740 0.21103 0.21999 0.22001 0.22004 Eigenvalues --- 0.22004 0.22015 0.22051 0.23004 0.23336 Eigenvalues --- 0.23428 0.23672 0.23914 0.24727 0.25036 Eigenvalues --- 0.26262 0.27036 0.27775 0.27884 0.29181 Eigenvalues --- 0.29373 0.30139 0.30296 0.31912 0.31932 Eigenvalues --- 0.31967 0.31994 0.32036 0.32104 0.32136 Eigenvalues --- 0.32201 0.32303 0.32311 0.32980 0.33239 Eigenvalues --- 0.33243 0.33246 0.33250 0.33255 0.33258 Eigenvalues --- 0.33262 0.33269 0.33336 0.33512 0.33517 Eigenvalues --- 0.33634 0.33690 0.35174 0.44488 0.50432 Eigenvalues --- 0.50493 0.50556 0.50809 0.50863 0.53195 Eigenvalues --- 0.55941 0.56532 0.56628 0.56693 0.56731 Eigenvalues --- 0.56750 0.56752 0.56772 0.56778 0.56805 Eigenvalues --- 0.57076 0.58088 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 RFO step: Lambda=-6.01811486D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.28363 -0.28363 Iteration 1 RMS(Cart)= 0.05244427 RMS(Int)= 0.00074900 Iteration 2 RMS(Cart)= 0.00145692 RMS(Int)= 0.00004500 Iteration 3 RMS(Cart)= 0.00000087 RMS(Int)= 0.00004500 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.68461 0.00033 0.00144 0.00281 0.00419 3.68881 R2 3.31166 0.00035 -0.00292 -0.00289 -0.00585 3.30581 R3 3.59132 0.00052 -0.00022 0.00440 0.00418 3.59550 R4 3.50177 -0.00061 0.00107 0.00128 0.00236 3.50413 R5 3.62239 0.00044 -0.00803 -0.00334 -0.01137 3.61102 R6 2.87605 0.00020 0.00105 0.00100 0.00212 2.87817 R7 2.07009 -0.00020 0.00007 -0.00021 -0.00015 2.06994 R8 2.06660 -0.00019 -0.00017 -0.00013 -0.00030 2.06630 R9 2.95129 0.00003 0.00010 -0.00080 -0.00070 2.95058 R10 2.92465 -0.00054 -0.00009 -0.00181 -0.00190 2.92275 R11 2.74794 0.00079 0.00046 0.00186 0.00238 2.75032 R12 2.92291 0.00020 -0.00003 0.00058 0.00055 2.92346 R13 2.06946 -0.00032 0.00000 -0.00039 -0.00038 2.06908 R14 2.07015 -0.00018 -0.00002 -0.00033 -0.00036 2.06979 R15 2.90767 -0.00002 -0.00011 -0.00005 -0.00016 2.90752 R16 2.07544 -0.00015 0.00003 -0.00015 -0.00012 2.07532 R17 2.07024 -0.00015 0.00008 -0.00007 0.00001 2.07025 R18 2.89646 0.00021 -0.00021 0.00002 -0.00019 2.89627 R19 2.07067 -0.00015 0.00007 -0.00007 -0.00000 2.07067 R20 2.07468 -0.00013 0.00007 -0.00001 0.00006 2.07474 R21 2.07713 -0.00007 0.00006 0.00010 0.00016 2.07730 R22 2.06950 -0.00027 0.00001 -0.00041 -0.00039 2.06911 R23 2.65407 -0.00032 0.00054 0.00063 0.00118 2.65525 R24 2.65180 0.00009 0.00023 0.00086 0.00110 2.65290 R25 2.63867 0.00008 0.00046 0.00088 0.00134 2.64002 R26 2.05553 -0.00060 0.00012 -0.00139 -0.00126 2.05426 R27 2.63798 -0.00037 0.00040 -0.00022 0.00018 2.63816 R28 2.05518 -0.00023 0.00008 -0.00023 -0.00015 2.05502 R29 2.63757 0.00007 0.00055 0.00053 0.00108 2.63865 R30 2.05437 -0.00021 0.00010 -0.00013 -0.00002 2.05434 R31 2.64080 -0.00084 0.00011 -0.00099 -0.00088 2.63992 R32 2.05556 -0.00025 0.00012 -0.00019 -0.00007 2.05550 R33 2.05386 0.00019 0.00058 0.00101 0.00159 2.05545 R34 2.65107 -0.00016 0.00012 0.00030 0.00044 2.65151 R35 2.65057 -0.00058 -0.00015 -0.00149 -0.00162 2.64895 R36 2.63722 -0.00040 0.00042 0.00021 0.00063 2.63784 R37 2.04783 0.00046 0.00010 0.00015 0.00026 2.04808 R38 2.63718 -0.00003 0.00039 0.00046 0.00082 2.63801 R39 2.05455 -0.00025 0.00011 -0.00021 -0.00011 2.05444 R40 2.63614 -0.00011 0.00043 0.00032 0.00073 2.63687 R41 2.05419 -0.00019 0.00008 -0.00011 -0.00003 2.05416 R42 2.63775 -0.00030 0.00043 0.00022 0.00065 2.63840 R43 2.05460 -0.00025 0.00010 -0.00024 -0.00015 2.05445 R44 2.04905 -0.00039 -0.00014 0.00022 0.00008 2.04913 R45 2.65656 0.00047 -0.00016 0.00150 0.00135 2.65791 R46 2.65333 0.00131 -0.00015 0.00362 0.00348 2.65681 R47 2.63758 -0.00041 0.00025 -0.00008 0.00017 2.63774 R48 2.04851 0.00013 0.00051 -0.00120 -0.00069 2.04782 R49 2.63680 -0.00024 0.00043 -0.00080 -0.00037 2.63643 R50 2.05535 -0.00024 0.00013 -0.00011 0.00002 2.05537 R51 2.63406 -0.00009 0.00048 -0.00042 0.00005 2.63411 R52 2.05492 -0.00020 0.00008 -0.00007 0.00001 2.05493 R53 2.64169 -0.00051 0.00043 0.00025 0.00068 2.64237 R54 2.05547 -0.00023 0.00007 -0.00020 -0.00013 2.05534 R55 2.04224 0.00002 0.00029 -0.00018 0.00011 2.04235 A1 1.28433 0.00016 0.00048 0.00079 0.00134 1.28567 A2 1.58811 -0.00010 0.00203 -0.01029 -0.00815 1.57996 A3 1.78885 -0.00034 0.00055 -0.00294 -0.00243 1.78642 A4 2.70313 0.00005 -0.00137 -0.00115 -0.00257 2.70056 A5 2.54093 0.00059 0.00402 0.00829 0.01221 2.55314 A6 1.87420 -0.00006 0.00110 -0.00589 -0.00480 1.86940 A7 1.54337 -0.00004 -0.00050 0.00227 0.00174 1.54511 A8 1.84845 -0.00063 -0.00474 -0.00640 -0.01118 1.83727 A9 1.64949 0.00025 -0.00158 0.01020 0.00852 1.65801 A10 1.73691 0.00035 0.00157 0.00549 0.00713 1.74404 A11 1.56226 0.00001 -0.00111 -0.00081 -0.00198 1.56028 A12 1.95397 0.00018 -0.00021 -0.00073 -0.00092 1.95305 A13 2.00782 -0.00017 -0.00039 -0.00096 -0.00136 2.00646 A14 2.01539 -0.00019 0.00212 0.00079 0.00293 2.01832 A15 2.01368 0.00014 -0.00215 -0.00239 -0.00454 2.00914 A16 1.89568 0.00002 0.00134 0.00320 0.00454 1.90022 A17 2.08666 0.00014 0.00066 0.00168 0.00235 2.08901 A18 2.02112 -0.00003 -0.00054 -0.00114 -0.00170 2.01942 A19 1.68651 0.00007 -0.00023 0.00019 -0.00002 1.68649 A20 1.82292 -0.00012 -0.00035 -0.00050 -0.00085 1.82208 A21 1.92175 0.00007 0.00011 0.00063 0.00073 1.92249 A22 1.91987 -0.00012 0.00043 -0.00090 -0.00047 1.91940 A23 1.86030 0.00018 0.00011 0.00059 0.00069 1.86099 A24 1.88452 0.00001 0.00023 0.00010 0.00033 1.88485 A25 1.95807 -0.00002 -0.00024 -0.00015 -0.00039 1.95767 A26 1.92370 -0.00012 -0.00054 -0.00125 -0.00178 1.92192 A27 1.95849 -0.00009 0.00023 0.00052 0.00075 1.95924 A28 1.87786 0.00004 0.00020 0.00014 0.00034 1.87819 A29 1.81740 -0.00022 -0.00032 -0.00110 -0.00142 1.81598 A30 1.92419 -0.00001 0.00025 0.00012 0.00037 1.92456 A31 1.96480 0.00019 -0.00006 0.00088 0.00082 1.96562 A32 1.90878 0.00009 0.00023 0.00042 0.00065 1.90943 A33 1.97877 0.00002 -0.00032 -0.00060 -0.00092 1.97785 A34 1.86997 -0.00007 0.00023 0.00027 0.00050 1.87047 A35 1.78436 -0.00001 -0.00018 -0.00034 -0.00052 1.78384 A36 1.97650 -0.00004 0.00014 0.00062 0.00076 1.97726 A37 1.92308 0.00006 -0.00051 -0.00092 -0.00144 1.92164 A38 1.98056 0.00011 0.00022 0.00113 0.00135 1.98191 A39 1.91705 -0.00011 0.00018 -0.00073 -0.00055 1.91650 A40 1.88125 -0.00001 0.00013 0.00014 0.00027 1.88152 A41 1.82621 0.00021 -0.00014 -0.00020 -0.00035 1.82586 A42 1.90441 -0.00003 -0.00112 -0.00234 -0.00346 1.90096 A43 1.94207 -0.00013 0.00065 0.00144 0.00210 1.94417 A44 1.91076 -0.00011 -0.00026 -0.00117 -0.00144 1.90933 A45 1.99618 0.00000 0.00064 0.00143 0.00207 1.99825 A46 1.88266 0.00005 0.00012 0.00058 0.00071 1.88336 A47 1.74467 -0.00023 0.00067 0.00104 0.00163 1.74631 A48 2.07059 0.00331 0.00226 0.01450 0.01666 2.08726 A49 2.13520 -0.00334 -0.00255 -0.01586 -0.01843 2.11677 A50 2.06031 -0.00002 0.00039 -0.00188 -0.00151 2.05880 A51 2.11448 -0.00027 -0.00018 0.00019 0.00002 2.11450 A52 2.08990 0.00019 0.00016 0.00042 0.00057 2.09047 A53 2.07862 0.00009 0.00004 -0.00050 -0.00048 2.07814 A54 2.09662 0.00015 -0.00018 0.00050 0.00032 2.09694 A55 2.09008 -0.00013 0.00005 -0.00043 -0.00038 2.08970 A56 2.09645 -0.00002 0.00013 -0.00006 0.00007 2.09653 A57 2.08389 0.00004 0.00019 -0.00021 -0.00003 2.08386 A58 2.09992 0.00001 0.00007 0.00059 0.00066 2.10058 A59 2.09937 -0.00005 -0.00026 -0.00038 -0.00064 2.09874 A60 2.10042 -0.00020 0.00004 -0.00080 -0.00076 2.09966 A61 2.09577 0.00009 0.00012 0.00033 0.00045 2.09622 A62 2.08700 0.00011 -0.00016 0.00047 0.00031 2.08731 A63 2.11023 0.00029 -0.00020 0.00206 0.00186 2.11208 A64 2.09675 -0.00039 -0.00026 -0.00244 -0.00273 2.09402 A65 2.07621 0.00009 0.00046 0.00039 0.00084 2.07704 A66 2.14445 -0.00100 -0.00340 -0.00398 -0.00762 2.13683 A67 2.07382 0.00043 0.00357 0.00281 0.00615 2.07997 A68 2.06408 0.00058 0.00041 0.00192 0.00222 2.06631 A69 2.10927 -0.00030 -0.00004 -0.00104 -0.00103 2.10823 A70 2.09818 0.00004 -0.00033 0.00013 -0.00024 2.09793 A71 2.07574 0.00026 0.00039 0.00092 0.00128 2.07702 A72 2.09952 -0.00011 -0.00024 -0.00051 -0.00074 2.09877 A73 2.08576 0.00006 0.00023 0.00072 0.00095 2.08671 A74 2.09790 0.00005 0.00001 -0.00020 -0.00020 2.09770 A75 2.08453 0.00017 0.00014 0.00077 0.00088 2.08541 A76 2.09875 -0.00006 -0.00006 -0.00021 -0.00026 2.09849 A77 2.09988 -0.00010 -0.00007 -0.00054 -0.00060 2.09927 A78 2.09795 -0.00004 -0.00004 -0.00031 -0.00035 2.09760 A79 2.09799 0.00003 -0.00005 -0.00004 -0.00009 2.09790 A80 2.08724 0.00001 0.00010 0.00035 0.00045 2.08769 A81 2.11095 -0.00030 -0.00020 -0.00082 -0.00097 2.10999 A82 2.09094 0.00004 -0.00001 -0.00137 -0.00142 2.08952 A83 2.08117 0.00026 0.00018 0.00212 0.00225 2.08343 A84 2.09478 -0.00049 0.00283 0.00401 0.00677 2.10155 A85 2.13339 0.00153 -0.00404 0.00092 -0.00319 2.13020 A86 2.05273 -0.00106 0.00202 -0.00545 -0.00346 2.04927 A87 2.11853 0.00064 -0.00131 0.00338 0.00206 2.12059 A88 2.09987 -0.00032 0.00023 -0.00107 -0.00087 2.09900 A89 2.06465 -0.00033 0.00113 -0.00217 -0.00107 2.06358 A90 2.09812 -0.00001 -0.00005 0.00015 0.00010 2.09822 A91 2.08781 -0.00011 0.00018 -0.00001 0.00017 2.08798 A92 2.09722 0.00012 -0.00014 -0.00013 -0.00027 2.09695 A93 2.08066 -0.00003 0.00078 -0.00076 0.00000 2.08067 A94 2.10024 0.00000 -0.00063 -0.00008 -0.00070 2.09954 A95 2.10228 0.00003 -0.00015 0.00084 0.00070 2.10298 A96 2.10275 0.00018 -0.00046 0.00024 -0.00023 2.10251 A97 2.09517 0.00007 -0.00006 -0.00015 -0.00020 2.09497 A98 2.08526 -0.00025 0.00052 -0.00008 0.00043 2.08570 A99 2.11346 0.00028 -0.00099 0.00257 0.00158 2.11505 A100 2.07918 0.00007 -0.00025 -0.00009 -0.00036 2.07882 A101 2.09054 -0.00034 0.00125 -0.00248 -0.00124 2.08931 D1 0.06527 -0.00000 0.00114 -0.00726 -0.00615 0.05912 D2 -1.98385 0.00016 -0.00064 -0.00762 -0.00829 -1.99214 D3 2.12426 0.00012 -0.00198 -0.01061 -0.01262 2.11164 D4 -2.53115 -0.00066 -0.00212 -0.02189 -0.02397 -2.55512 D5 1.70292 -0.00049 -0.00390 -0.02224 -0.02611 1.67680 D6 -0.47215 -0.00054 -0.00524 -0.02524 -0.03045 -0.50260 D7 1.89262 0.00004 0.00223 -0.01263 -0.01040 1.88222 D8 -0.15650 0.00021 0.00045 -0.01298 -0.01254 -0.16904 D9 -2.33157 0.00016 -0.00089 -0.01598 -0.01688 -2.34845 D10 -0.73636 -0.00026 -0.00216 -0.02044 -0.02258 -0.75895 D11 -2.78549 -0.00009 -0.00394 -0.02080 -0.02472 -2.81021 D12 1.32263 -0.00014 -0.00528 -0.02379 -0.02906 1.29357 D13 -0.06936 0.00002 -0.00123 0.00773 0.00652 -0.06284 D14 1.09207 -0.00047 -0.00018 -0.01952 -0.01980 1.07228 D15 -1.78476 0.00032 -0.00167 0.00920 0.00757 -1.77718 D16 2.76213 -0.00002 -0.00318 0.00288 -0.00031 2.76183 D17 1.78798 -0.00023 0.01593 -0.01858 -0.00275 1.78523 D18 -1.15208 -0.00001 0.01526 0.00041 0.01558 -1.13650 D19 0.71186 0.00008 0.01478 0.00324 0.01814 0.73000 D20 -2.22820 0.00030 0.01410 0.02223 0.03646 -2.19174 D21 -2.69242 -0.00066 0.01673 -0.02525 -0.00852 -2.70094 D22 0.65071 -0.00045 0.01605 -0.00626 0.00981 0.66051 D23 -0.92542 -0.00031 0.01721 -0.01724 -0.00007 -0.92548 D24 2.41771 -0.00009 0.01653 0.00175 0.01826 2.43597 D25 2.23769 -0.00057 -0.01957 -0.06199 -0.08153 2.15616 D26 -0.94848 -0.00036 -0.00867 -0.04170 -0.05037 -0.99885 D27 -2.71078 -0.00050 -0.01874 -0.06285 -0.08149 -2.79227 D28 0.38623 -0.00029 -0.00785 -0.04255 -0.05033 0.33590 D29 0.58521 -0.00021 -0.02075 -0.04853 -0.06941 0.51580 D30 -2.60096 0.00001 -0.00986 -0.02823 -0.03826 -2.63922 D31 -1.11663 -0.00045 -0.01859 -0.05972 -0.07825 -1.19488 D32 1.98038 -0.00023 -0.00770 -0.03943 -0.04710 1.93329 D33 -2.39003 -0.00049 0.02082 -0.05395 -0.03315 -2.42319 D34 0.82587 -0.00018 0.01019 -0.04516 -0.03498 0.79089 D35 3.13239 -0.00077 0.01764 -0.06626 -0.04862 3.08377 D36 0.06510 -0.00046 0.00700 -0.05747 -0.05045 0.01466 D37 -0.60861 -0.00016 0.02152 -0.05701 -0.03550 -0.64411 D38 2.60729 0.00015 0.01088 -0.04822 -0.03733 2.56996 D39 1.25852 -0.00071 0.01657 -0.06079 -0.04423 1.21429 D40 -1.80877 -0.00040 0.00593 -0.05200 -0.04605 -1.85482 D41 -2.12906 -0.00018 -0.00152 0.00694 0.00542 -2.12364 D42 1.94892 -0.00010 -0.00109 0.00721 0.00613 1.95505 D43 -0.07598 0.00001 -0.00126 0.00856 0.00731 -0.06867 D44 -0.13574 -0.00001 -0.00190 0.00586 0.00395 -0.13179 D45 -2.34094 0.00007 -0.00146 0.00613 0.00466 -2.33628 D46 1.91734 0.00018 -0.00164 0.00748 0.00584 1.92319 D47 2.10036 -0.00003 0.00005 0.00902 0.00907 2.10942 D48 -0.10485 0.00005 0.00048 0.00929 0.00978 -0.09507 D49 -2.12975 0.00016 0.00031 0.01065 0.01096 -2.11879 D50 -2.35158 0.00008 0.00016 -0.00159 -0.00142 -2.35299 D51 1.86496 0.00012 0.00062 -0.00050 0.00014 1.86509 D52 -0.20139 0.00009 0.00037 -0.00064 -0.00026 -0.20164 D53 -0.05623 0.00003 -0.00040 -0.00229 -0.00269 -0.05892 D54 -2.12288 0.00007 0.00006 -0.00119 -0.00114 -2.12402 D55 2.09396 0.00004 -0.00019 -0.00133 -0.00153 2.09243 D56 2.00435 -0.00014 -0.00003 -0.00332 -0.00335 2.00100 D57 -0.06230 -0.00010 0.00043 -0.00222 -0.00180 -0.06410 D58 -2.12864 -0.00014 0.00018 -0.00236 -0.00219 -2.13084 D59 2.81793 0.00001 0.00104 0.00375 0.00479 2.82272 D60 0.77449 0.00004 0.00195 0.00631 0.00825 0.78274 D61 -1.30085 0.00007 0.00211 0.00620 0.00830 -1.29255 D62 0.48517 -0.00004 0.00089 0.00282 0.00371 0.48888 D63 -1.55827 -0.00001 0.00180 0.00538 0.00717 -1.55110 D64 2.64957 0.00002 0.00196 0.00527 0.00722 2.65679 D65 -1.57670 -0.00000 0.00074 0.00280 0.00355 -1.57315 D66 2.66304 0.00003 0.00164 0.00536 0.00701 2.67005 D67 0.58770 0.00006 0.00180 0.00525 0.00706 0.59476 D68 0.08585 -0.00002 0.00153 -0.00952 -0.00802 0.07783 D69 2.26486 0.00020 0.00221 -0.00726 -0.00507 2.25980 D70 -2.01852 0.00003 0.00210 -0.00802 -0.00594 -2.02446 D71 -0.38966 -0.00000 -0.00019 0.00103 0.00083 -0.38883 D72 1.65610 -0.00002 0.00002 0.00097 0.00099 1.65709 D73 -2.54010 0.00001 0.00044 0.00198 0.00243 -2.53767 D74 1.65111 0.00005 -0.00014 0.00082 0.00068 1.65180 D75 -2.58631 0.00003 0.00008 0.00077 0.00084 -2.58546 D76 -0.49932 0.00006 0.00050 0.00178 0.00228 -0.49705 D77 -2.53959 -0.00005 -0.00010 0.00049 0.00039 -2.53920 D78 -0.49382 -0.00006 0.00011 0.00044 0.00055 -0.49328 D79 1.59316 -0.00003 0.00053 0.00145 0.00198 1.59514 D80 0.68642 -0.00015 0.00074 0.00042 0.00116 0.68758 D81 2.82388 -0.00004 0.00096 0.00189 0.00286 2.82674 D82 -1.35082 -0.00004 0.00085 0.00183 0.00268 -1.34814 D83 -1.37000 -0.00006 0.00051 0.00066 0.00118 -1.36882 D84 0.76747 0.00005 0.00074 0.00214 0.00287 0.77034 D85 2.87595 0.00005 0.00062 0.00208 0.00270 2.87864 D86 2.82772 -0.00006 0.00027 0.00041 0.00068 2.82841 D87 -1.31800 0.00005 0.00049 0.00188 0.00238 -1.31562 D88 0.79048 0.00005 0.00038 0.00182 0.00220 0.79268 D89 -0.73038 -0.00004 -0.00113 -0.00252 -0.00364 -0.73403 D90 1.30869 -0.00002 -0.00262 -0.00589 -0.00851 1.30018 D91 -2.85972 -0.00003 -0.00222 -0.00502 -0.00724 -2.86697 D92 -2.86509 -0.00005 -0.00129 -0.00364 -0.00494 -2.87002 D93 -0.82602 -0.00002 -0.00279 -0.00702 -0.00980 -0.83582 D94 1.28876 -0.00004 -0.00239 -0.00615 -0.00854 1.28022 D95 1.31120 -0.00003 -0.00173 -0.00406 -0.00579 1.30540 D96 -2.93292 0.00000 -0.00323 -0.00743 -0.01066 -2.94358 D97 -0.81814 -0.00001 -0.00283 -0.00657 -0.00940 -0.82754 D98 -2.96541 0.00062 0.00217 0.01696 0.01929 -2.94612 D99 0.19701 0.00038 0.00099 0.01071 0.01183 0.20884 D100 -0.01664 0.00000 0.00245 -0.00295 -0.00050 -0.01714 D101 -3.13740 -0.00023 0.00128 -0.00920 -0.00796 3.13782 D102 2.97301 0.00016 -0.00117 -0.01163 -0.01262 2.96039 D103 -0.16792 -0.00011 -0.00256 -0.01990 -0.02231 -0.19024 D104 0.03182 0.00001 -0.00205 0.00545 0.00337 0.03519 D105 -3.10911 -0.00026 -0.00345 -0.00283 -0.00632 -3.11544 D106 -0.00576 0.00000 -0.00122 -0.00060 -0.00179 -0.00755 D107 -3.14018 -0.00007 -0.00147 -0.00244 -0.00391 3.13910 D108 3.11514 0.00024 -0.00005 0.00563 0.00563 3.12077 D109 -0.01928 0.00017 -0.00030 0.00378 0.00351 -0.01577 D110 0.01338 -0.00001 -0.00048 0.00179 0.00130 0.01468 D111 -3.13128 -0.00000 0.00045 0.00055 0.00099 -3.13030 D112 -3.13541 0.00006 -0.00023 0.00364 0.00342 -3.13199 D113 0.00311 0.00007 0.00070 0.00239 0.00311 0.00622 D114 0.00170 0.00001 0.00087 0.00065 0.00151 0.00321 D115 3.14094 0.00008 0.00165 0.00062 0.00229 -3.13996 D116 -3.13683 0.00001 -0.00006 0.00189 0.00182 -3.13501 D117 0.00241 0.00007 0.00072 0.00187 0.00260 0.00501 D118 -0.02480 -0.00001 0.00042 -0.00438 -0.00393 -0.02873 D119 3.11614 0.00025 0.00180 0.00380 0.00567 3.12181 D120 3.11914 -0.00008 -0.00035 -0.00436 -0.00471 3.11443 D121 -0.02311 0.00019 0.00103 0.00383 0.00489 -0.01822 D122 3.11063 0.00018 0.00916 0.01765 0.02664 3.13727 D123 -0.03481 0.00008 0.01142 0.02069 0.03197 -0.00284 D124 0.01338 -0.00003 -0.00182 -0.00256 -0.00439 0.00900 D125 -3.13206 -0.00013 0.00044 0.00048 0.00095 -3.13111 D126 -3.10915 -0.00014 -0.00801 -0.01645 -0.02467 -3.13382 D127 0.01600 -0.00019 -0.01057 -0.02155 -0.03228 -0.01628 D128 -0.01007 0.00002 0.00219 0.00274 0.00496 -0.00511 D129 3.11508 -0.00002 -0.00037 -0.00235 -0.00265 3.11243 D130 -0.00793 0.00001 0.00141 0.00279 0.00418 -0.00375 D131 3.13849 -0.00005 0.00075 0.00047 0.00122 3.13971 D132 3.13747 0.00012 -0.00082 -0.00021 -0.00109 3.13638 D133 0.00070 0.00006 -0.00148 -0.00254 -0.00405 -0.00335 D134 -0.00117 0.00001 -0.00129 -0.00309 -0.00437 -0.00554 D135 -3.13465 -0.00009 -0.00173 -0.00549 -0.00720 3.14133 D136 3.13557 0.00007 -0.00063 -0.00074 -0.00139 3.13418 D137 0.00209 -0.00003 -0.00106 -0.00315 -0.00422 -0.00214 D138 0.00447 -0.00001 0.00165 0.00327 0.00493 0.00940 D139 -3.13367 -0.00001 0.00062 0.00168 0.00229 -3.13138 D140 3.13794 0.00009 0.00208 0.00567 0.00777 -3.13748 D141 -0.00019 0.00009 0.00105 0.00409 0.00513 0.00493 D142 0.00126 -0.00001 -0.00213 -0.00315 -0.00532 -0.00405 D143 -3.12398 0.00004 0.00041 0.00195 0.00230 -3.12168 D144 3.13942 -0.00001 -0.00112 -0.00157 -0.00269 3.13673 D145 0.01417 0.00004 0.00143 0.00352 0.00493 0.01910 D146 -3.05346 -0.00001 -0.00642 -0.00034 -0.00685 -3.06030 D147 0.10674 -0.00010 -0.00878 -0.00966 -0.01851 0.08823 D148 0.01721 -0.00021 0.00335 -0.00849 -0.00512 0.01209 D149 -3.10578 -0.00029 0.00098 -0.01780 -0.01678 -3.12256 D150 3.05830 -0.00009 0.00662 -0.00046 0.00611 3.06440 D151 -0.08284 -0.00014 0.00931 0.00057 0.00983 -0.07301 D152 -0.01069 0.00020 -0.00383 0.00776 0.00392 -0.00677 D153 3.13135 0.00015 -0.00114 0.00878 0.00764 3.13900 D154 -0.01224 0.00007 -0.00162 0.00208 0.00046 -0.01178 D155 3.13747 0.00006 -0.00105 0.00129 0.00024 3.13772 D156 3.11111 0.00016 0.00069 0.01123 0.01189 3.12301 D157 -0.02236 0.00015 0.00125 0.01044 0.01168 -0.01069 D158 0.00022 0.00006 0.00026 0.00519 0.00546 0.00568 D159 -3.13764 0.00003 0.00114 0.00258 0.00373 -3.13391 D160 3.13366 0.00007 -0.00030 0.00598 0.00568 3.13934 D161 -0.00420 0.00004 0.00057 0.00338 0.00394 -0.00026 D162 0.00619 -0.00007 -0.00075 -0.00592 -0.00666 -0.00047 D163 -3.13404 -0.00008 0.00004 -0.00549 -0.00546 -3.13950 D164 -3.13914 -0.00004 -0.00162 -0.00331 -0.00493 3.13912 D165 0.00382 -0.00005 -0.00084 -0.00288 -0.00372 0.00009 D166 -0.00081 -0.00006 0.00261 -0.00064 0.00195 0.00114 D167 3.14033 -0.00001 -0.00009 -0.00168 -0.00180 3.13853 D168 3.13943 -0.00005 0.00183 -0.00107 0.00075 3.14018 D169 -0.00262 -0.00000 -0.00087 -0.00211 -0.00300 -0.00562 Item Value Threshold Converged? Maximum Force 0.003337 0.000450 NO RMS Force 0.000374 0.000300 NO Maximum Displacement 0.256485 0.001800 NO RMS Displacement 0.052393 0.001200 NO Predicted change in Energy=-3.206275D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C24H25OP Framework group C1[X(C24H25OP)] Deg. of freedom 147 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 -0.054424 0.065639 -0.105331 2 6 0 -1.329234 0.528237 -1.509359 3 6 0 -2.441164 0.554435 -0.468858 4 6 0 -3.677616 -0.384540 -0.634458 5 6 0 -4.929545 0.476789 -0.344489 6 6 0 -4.392385 1.642858 0.503454 7 6 0 -3.050943 1.944798 -0.173564 8 1 0 -3.231164 2.464344 -1.125383 9 1 0 -2.370100 2.561027 0.422735 10 1 0 -5.070116 2.503274 0.535645 11 1 0 -4.221651 1.311213 1.536052 12 1 0 -5.346843 0.869050 -1.281539 13 1 0 -5.725150 -0.089794 0.151673 14 1 0 -3.593706 -1.187852 0.104782 15 1 0 -3.714069 -0.848886 -1.625774 16 8 0 -1.628075 0.118900 0.656931 17 1 0 -1.406955 -0.259578 -2.266416 18 1 0 -1.139017 1.481835 -2.009434 19 6 0 1.308316 1.053031 -0.993080 20 6 0 1.659739 2.329093 -0.521413 21 6 0 2.480236 3.175872 -1.270720 22 6 0 2.975130 2.758536 -2.507599 23 6 0 2.627977 1.496682 -2.994323 24 6 0 1.789950 0.660989 -2.252104 25 1 0 1.518089 -0.310097 -2.659739 26 1 0 3.008250 1.159265 -3.955926 27 1 0 3.622390 3.410603 -3.088699 28 1 0 2.735810 4.159787 -0.884472 29 1 0 1.300090 2.664177 0.448169 30 6 0 0.313215 -1.714086 -0.473933 31 6 0 1.616629 -2.182205 -0.699148 32 6 0 1.854910 -3.530893 -0.968886 33 6 0 0.794092 -4.437191 -1.013909 34 6 0 -0.505407 -3.985605 -0.780614 35 6 0 -0.742383 -2.635460 -0.515531 36 1 0 -1.755077 -2.302061 -0.317744 37 1 0 -1.339085 -4.683026 -0.803437 38 1 0 0.979926 -5.487348 -1.224222 39 1 0 2.872699 -3.871536 -1.142066 40 1 0 2.455661 -1.497062 -0.664195 41 6 0 0.735749 0.213014 1.628259 42 6 0 2.133139 0.163577 1.780290 43 6 0 2.730292 0.172503 3.041908 44 6 0 1.942619 0.245591 4.191100 45 6 0 0.555788 0.302446 4.062846 46 6 0 -0.040453 0.287078 2.798148 47 1 0 -1.117050 0.328808 2.713014 48 1 0 -0.070947 0.361660 4.949783 49 1 0 2.406864 0.259826 5.174338 50 1 0 3.813973 0.129603 3.124269 51 1 0 2.776230 0.123696 0.908992 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2034124 0.1690232 0.1619047 Standard basis: 6-31G(d) (6D, 7F) There are 444 symmetry adapted cartesian basis functions of A symmetry. There are 444 symmetry adapted basis functions of A symmetry. 444 basis functions, 852 primitive gaussians, 444 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2514.2369878611 Hartrees. NAtoms= 51 NActive= 51 NUniq= 51 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= 444 RedAO= T EigKep= 4.70D-04 NBF= 444 NBsUse= 444 1.00D-06 EigRej= -1.00D+00 NBFU= 444 Initial guess from the checkpoint file: "/scratch/webmo-5066/610391/Gau-1195.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999329 0.035428 0.009136 -0.001922 Ang= 4.20 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1346.13611152 A.U. after 12 cycles NFock= 12 Conv=0.44D-08 -V/T= 2.0083 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 -0.002256505 -0.000816649 0.000099385 2 6 0.000833785 0.000131997 0.000035085 3 6 -0.000860229 -0.000347513 0.000064632 4 6 -0.000175048 -0.000039133 -0.000159688 5 6 0.000198334 -0.000119832 0.000078296 6 6 0.000315603 0.000119914 0.000221788 7 6 -0.000234687 -0.000286248 -0.000171859 8 1 0.000156516 0.000158549 -0.000010657 9 1 -0.000053827 -0.000152764 0.000037399 10 1 -0.000034957 -0.000082172 -0.000134911 11 1 -0.000071768 0.000140232 0.000064527 12 1 0.000066199 -0.000046118 -0.000102317 13 1 -0.000169992 0.000070198 0.000085898 14 1 -0.000047899 0.000054355 0.000303945 15 1 0.000150083 -0.000021357 -0.000065899 16 8 0.001109767 -0.001500562 0.000563558 17 1 0.000070864 0.000348922 0.000267658 18 1 -0.000103322 -0.000177441 -0.000165393 19 6 0.000524942 0.002018119 -0.001327994 20 6 -0.000231150 -0.001150193 -0.000504635 21 6 -0.000595472 -0.000508674 0.000186948 22 6 0.000477908 0.000197238 -0.000059905 23 6 0.000359278 -0.000499261 -0.000083649 24 6 -0.001116641 -0.000025052 0.000513942 25 1 -0.000077782 0.000815691 0.000195691 26 1 0.000198460 0.000140302 0.000035570 27 1 0.000198572 -0.000078311 -0.000007913 28 1 0.000004738 -0.000193223 -0.000096614 29 1 0.000063714 -0.000134311 -0.000135906 30 6 -0.001074116 0.000558128 0.000770984 31 6 0.000516612 -0.001040331 -0.000835870 32 6 0.000268217 0.000068898 0.000309292 33 6 0.000224208 0.000184749 0.000048687 34 6 -0.000500063 0.000333342 -0.000024892 35 6 0.001227340 -0.000086559 -0.000454690 36 1 -0.000385803 0.000113583 -0.000203250 37 1 -0.000085912 0.000190672 -0.000043453 38 1 0.000087106 0.000147596 0.000016161 39 1 0.000158815 0.000024506 0.000131151 40 1 -0.000368214 -0.000005150 0.000094886 41 6 0.001983274 0.001463590 0.000467099 42 6 0.000515254 -0.000932597 -0.000017240 43 6 -0.000493095 0.000126479 0.000300165 44 6 0.000082937 -0.000166377 -0.000085746 45 6 -0.000476620 0.000138128 0.000524100 46 6 0.000575962 0.000720177 -0.001671571 47 1 0.000044949 0.000206091 -0.000195152 48 1 -0.000183987 -0.000061504 0.000234776 49 1 -0.000031707 -0.000124987 0.000175046 50 1 0.000009603 -0.000080571 0.000346108 51 1 -0.000794244 0.000205432 0.000386428 ------------------------------------------------------------------- Cartesian Forces: Max 0.002256505 RMS 0.000534516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004271035 RMS 0.000482459 Search for a local minimum. Step number 9 out of a maximum of 306 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 7 8 9 DE= -2.60D-04 DEPred=-3.21D-04 R= 8.10D-01 TightC=F SS= 1.41D+00 RLast= 2.55D-01 DXNew= 2.5244D+00 7.6364D-01 Trust test= 8.10D-01 RLast= 2.55D-01 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00223 0.00372 0.00488 0.00531 0.00959 Eigenvalues --- 0.00990 0.01355 0.01778 0.01944 0.02046 Eigenvalues --- 0.02144 0.02183 0.02676 0.02803 0.02846 Eigenvalues --- 0.02849 0.02851 0.02854 0.02855 0.02855 Eigenvalues --- 0.02855 0.02855 0.02856 0.02856 0.02856 Eigenvalues --- 0.02856 0.02857 0.02857 0.02857 0.02857 Eigenvalues --- 0.02858 0.02859 0.02859 0.02873 0.02889 Eigenvalues --- 0.03043 0.03235 0.03757 0.04060 0.04160 Eigenvalues --- 0.04312 0.04446 0.04883 0.05047 0.05237 Eigenvalues --- 0.05386 0.05622 0.05809 0.06145 0.06652 Eigenvalues --- 0.06828 0.06940 0.07060 0.07342 0.08234 Eigenvalues --- 0.08642 0.09181 0.10096 0.11094 0.11824 Eigenvalues --- 0.12087 0.13946 0.14646 0.15964 0.15998 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16006 0.16029 Eigenvalues --- 0.16093 0.16126 0.16162 0.19346 0.20455 Eigenvalues --- 0.21101 0.21576 0.21999 0.22002 0.22003 Eigenvalues --- 0.22007 0.22013 0.22061 0.23058 0.23316 Eigenvalues --- 0.23441 0.23897 0.23990 0.24236 0.26227 Eigenvalues --- 0.27031 0.27672 0.27833 0.28020 0.29183 Eigenvalues --- 0.29352 0.30186 0.31668 0.31912 0.31932 Eigenvalues --- 0.31968 0.32006 0.32037 0.32109 0.32136 Eigenvalues --- 0.32172 0.32288 0.32328 0.33137 0.33239 Eigenvalues --- 0.33243 0.33244 0.33250 0.33253 0.33257 Eigenvalues --- 0.33261 0.33263 0.33278 0.33480 0.33546 Eigenvalues --- 0.33658 0.33938 0.36242 0.47358 0.50470 Eigenvalues --- 0.50538 0.50645 0.50803 0.51099 0.53679 Eigenvalues --- 0.55972 0.56589 0.56675 0.56718 0.56746 Eigenvalues --- 0.56752 0.56764 0.56777 0.56793 0.56958 Eigenvalues --- 0.57056 0.59602 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 RFO step: Lambda=-5.53070512D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.55989 -0.10608 -0.45381 Iteration 1 RMS(Cart)= 0.04447773 RMS(Int)= 0.00061811 Iteration 2 RMS(Cart)= 0.00110656 RMS(Int)= 0.00006462 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00006462 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.68881 0.00032 0.00465 -0.00249 0.00208 3.69089 R2 3.30581 0.00146 -0.00795 0.00711 -0.00091 3.30490 R3 3.59550 0.00057 0.00199 0.00119 0.00318 3.59868 R4 3.50413 -0.00038 0.00303 -0.00238 0.00065 3.50478 R5 3.61102 0.00070 -0.01922 0.01209 -0.00712 3.60390 R6 2.87817 -0.00068 0.00287 -0.00147 0.00149 2.87966 R7 2.06994 -0.00026 0.00003 -0.00053 -0.00051 2.06944 R8 2.06630 -0.00017 -0.00043 -0.00017 -0.00060 2.06569 R9 2.95058 0.00012 -0.00024 0.00022 -0.00002 2.95056 R10 2.92275 -0.00014 -0.00120 -0.00024 -0.00145 2.92131 R11 2.75032 0.00005 0.00206 0.00088 0.00302 2.75334 R12 2.92346 0.00017 0.00025 0.00040 0.00065 2.92411 R13 2.06908 -0.00027 -0.00021 -0.00063 -0.00083 2.06824 R14 2.06979 -0.00012 -0.00024 -0.00026 -0.00050 2.06929 R15 2.90752 0.00009 -0.00026 0.00020 -0.00006 2.90746 R16 2.07532 -0.00012 -0.00002 -0.00032 -0.00035 2.07497 R17 2.07025 -0.00017 0.00013 -0.00050 -0.00037 2.06988 R18 2.89627 0.00012 -0.00045 0.00067 0.00023 2.89650 R19 2.07067 -0.00016 0.00011 -0.00045 -0.00034 2.07033 R20 2.07474 -0.00010 0.00015 -0.00038 -0.00023 2.07451 R21 2.07730 -0.00006 0.00019 -0.00025 -0.00006 2.07723 R22 2.06911 -0.00015 -0.00020 -0.00043 -0.00063 2.06848 R23 2.65525 -0.00155 0.00152 -0.00228 -0.00075 2.65450 R24 2.65290 0.00073 0.00099 0.00050 0.00149 2.65439 R25 2.64002 -0.00032 0.00149 -0.00091 0.00058 2.64060 R26 2.05426 0.00004 -0.00051 -0.00017 -0.00068 2.05358 R27 2.63816 -0.00082 0.00074 -0.00120 -0.00047 2.63769 R28 2.05502 -0.00018 0.00004 -0.00050 -0.00046 2.05456 R29 2.63865 -0.00026 0.00149 -0.00085 0.00064 2.63929 R30 2.05434 -0.00020 0.00015 -0.00057 -0.00042 2.05393 R31 2.63992 -0.00077 -0.00032 -0.00079 -0.00112 2.63880 R32 2.05550 -0.00023 0.00015 -0.00063 -0.00049 2.05501 R33 2.05545 -0.00077 0.00182 -0.00196 -0.00014 2.05530 R34 2.65151 0.00013 0.00043 0.00017 0.00064 2.65216 R35 2.64895 -0.00025 -0.00114 0.00019 -0.00091 2.64804 R36 2.63784 -0.00054 0.00101 -0.00103 -0.00002 2.63782 R37 2.04808 0.00012 0.00031 0.00009 0.00040 2.04848 R38 2.63801 -0.00047 0.00108 -0.00090 0.00014 2.63815 R39 2.05444 -0.00021 0.00011 -0.00060 -0.00048 2.05396 R40 2.63687 -0.00059 0.00110 -0.00107 -0.00002 2.63685 R41 2.05416 -0.00016 0.00012 -0.00047 -0.00035 2.05380 R42 2.63840 -0.00050 0.00104 -0.00102 0.00002 2.63842 R43 2.05445 -0.00021 0.00007 -0.00059 -0.00051 2.05394 R44 2.04913 -0.00042 -0.00018 -0.00084 -0.00102 2.04812 R45 2.65791 -0.00070 0.00050 -0.00030 0.00022 2.65813 R46 2.65681 0.00014 0.00171 0.00014 0.00186 2.65866 R47 2.63774 -0.00087 0.00049 -0.00113 -0.00064 2.63711 R48 2.04782 0.00081 0.00043 0.00078 0.00120 2.04902 R49 2.63643 -0.00000 0.00049 -0.00027 0.00020 2.63663 R50 2.05537 -0.00029 0.00022 -0.00075 -0.00053 2.05484 R51 2.63411 -0.00005 0.00080 -0.00036 0.00043 2.63453 R52 2.05493 -0.00020 0.00014 -0.00055 -0.00041 2.05451 R53 2.64237 -0.00092 0.00108 -0.00158 -0.00051 2.64187 R54 2.05534 -0.00020 0.00004 -0.00051 -0.00048 2.05486 R55 2.04235 -0.00018 0.00053 0.00006 0.00059 2.04294 A1 1.28567 -0.00054 0.00152 0.00018 0.00180 1.28747 A2 1.57996 0.00116 -0.00131 0.00308 0.00183 1.58180 A3 1.78642 -0.00021 -0.00049 0.00167 0.00118 1.78759 A4 2.70056 0.00002 -0.00363 -0.00241 -0.00614 2.69442 A5 2.55314 0.00052 0.01327 -0.00377 0.00946 2.56259 A6 1.86940 -0.00089 -0.00093 -0.00522 -0.00615 1.86325 A7 1.54511 0.00080 0.00017 -0.00025 -0.00000 1.54511 A8 1.83727 0.00050 -0.01385 0.01093 -0.00290 1.83437 A9 1.65801 -0.00135 0.00224 -0.00716 -0.00502 1.65299 A10 1.74404 0.00018 0.00650 0.00041 0.00698 1.75101 A11 1.56028 0.00058 -0.00289 0.00148 -0.00147 1.55881 A12 1.95305 0.00015 -0.00086 0.00240 0.00156 1.95461 A13 2.00646 -0.00041 -0.00138 -0.00035 -0.00177 2.00470 A14 2.01832 -0.00046 0.00503 -0.00345 0.00161 2.01993 A15 2.00914 0.00017 -0.00599 0.00399 -0.00202 2.00712 A16 1.90022 0.00002 0.00468 -0.00313 0.00156 1.90178 A17 2.08901 -0.00005 0.00238 -0.00050 0.00188 2.09089 A18 2.01942 0.00011 -0.00182 0.00024 -0.00161 2.01781 A19 1.68649 -0.00002 -0.00038 0.00170 0.00135 1.68784 A20 1.82208 -0.00008 -0.00103 -0.00020 -0.00122 1.82086 A21 1.92249 0.00006 0.00059 0.00050 0.00107 1.92355 A22 1.91940 -0.00001 0.00043 -0.00181 -0.00139 1.91801 A23 1.86099 0.00003 0.00056 0.00033 0.00087 1.86186 A24 1.88485 0.00010 0.00056 0.00032 0.00089 1.88574 A25 1.95767 0.00002 -0.00061 0.00081 0.00020 1.95787 A26 1.92192 -0.00009 -0.00186 -0.00012 -0.00198 1.91994 A27 1.95924 -0.00002 0.00078 -0.00065 0.00013 1.95937 A28 1.87819 -0.00003 0.00051 -0.00065 -0.00014 1.87806 A29 1.81598 -0.00001 -0.00131 0.00035 -0.00095 1.81502 A30 1.92456 -0.00001 0.00061 -0.00058 0.00002 1.92459 A31 1.96562 0.00002 0.00037 0.00044 0.00081 1.96642 A32 1.90943 0.00002 0.00074 -0.00031 0.00043 1.90986 A33 1.97785 0.00003 -0.00103 0.00083 -0.00020 1.97765 A34 1.87047 -0.00004 0.00065 -0.00075 -0.00010 1.87037 A35 1.78384 -0.00011 -0.00058 -0.00009 -0.00068 1.78316 A36 1.97726 0.00005 0.00064 -0.00001 0.00063 1.97789 A37 1.92164 0.00008 -0.00163 0.00131 -0.00032 1.92133 A38 1.98191 0.00006 0.00111 0.00001 0.00112 1.98303 A39 1.91650 -0.00004 -0.00002 -0.00079 -0.00082 1.91568 A40 1.88152 -0.00005 0.00035 -0.00037 -0.00002 1.88150 A41 1.82586 0.00017 -0.00041 0.00113 0.00070 1.82656 A42 1.90096 0.00009 -0.00372 0.00264 -0.00108 1.89987 A43 1.94417 -0.00013 0.00222 -0.00182 0.00040 1.94457 A44 1.90933 -0.00011 -0.00122 -0.00007 -0.00130 1.90803 A45 1.99825 -0.00001 0.00218 -0.00109 0.00109 1.99933 A46 1.88336 -0.00000 0.00059 -0.00054 0.00006 1.88342 A47 1.74631 -0.00004 0.00199 -0.00307 -0.00116 1.74515 A48 2.08726 -0.00079 0.01295 -0.00452 0.00835 2.09561 A49 2.11677 0.00088 -0.01440 0.00497 -0.00943 2.10734 A50 2.05880 -0.00008 -0.00022 -0.00028 -0.00051 2.05829 A51 2.11450 0.00007 -0.00028 -0.00001 -0.00029 2.11421 A52 2.09047 -0.00019 0.00058 -0.00065 -0.00009 2.09038 A53 2.07814 0.00012 -0.00021 0.00063 0.00041 2.07855 A54 2.09694 0.00021 -0.00011 0.00068 0.00056 2.09750 A55 2.08970 -0.00016 -0.00013 -0.00053 -0.00066 2.08904 A56 2.09653 -0.00005 0.00025 -0.00015 0.00010 2.09663 A57 2.08386 -0.00005 0.00029 -0.00030 -0.00002 2.08385 A58 2.10058 -0.00005 0.00049 -0.00032 0.00017 2.10075 A59 2.09874 0.00009 -0.00077 0.00062 -0.00015 2.09859 A60 2.09966 -0.00010 -0.00036 -0.00026 -0.00062 2.09904 A61 2.09622 -0.00001 0.00044 -0.00026 0.00018 2.09640 A62 2.08731 0.00012 -0.00007 0.00052 0.00044 2.08775 A63 2.11208 -0.00005 0.00072 0.00017 0.00089 2.11297 A64 2.09402 0.00030 -0.00194 0.00124 -0.00072 2.09330 A65 2.07704 -0.00025 0.00121 -0.00138 -0.00019 2.07685 A66 2.13683 0.00177 -0.00970 0.00912 -0.00099 2.13585 A67 2.07997 -0.00163 0.00916 -0.00868 0.00008 2.08005 A68 2.06631 -0.00015 0.00189 -0.00074 0.00097 2.06728 A69 2.10823 -0.00009 -0.00065 -0.00008 -0.00065 2.10759 A70 2.09793 0.00021 -0.00067 0.00122 0.00049 2.09842 A71 2.07702 -0.00013 0.00135 -0.00113 0.00016 2.07718 A72 2.09877 0.00012 -0.00079 0.00058 -0.00021 2.09856 A73 2.08671 -0.00008 0.00090 -0.00052 0.00038 2.08708 A74 2.09770 -0.00005 -0.00010 -0.00005 -0.00016 2.09754 A75 2.08541 -0.00001 0.00071 -0.00030 0.00037 2.08578 A76 2.09849 0.00001 -0.00024 0.00014 -0.00008 2.09840 A77 2.09927 0.00001 -0.00045 0.00016 -0.00028 2.09899 A78 2.09760 0.00013 -0.00026 0.00028 0.00002 2.09762 A79 2.09790 -0.00003 -0.00013 0.00009 -0.00005 2.09785 A80 2.08769 -0.00009 0.00040 -0.00037 0.00003 2.08772 A81 2.10999 0.00000 -0.00085 0.00026 -0.00052 2.10947 A82 2.08952 -0.00014 -0.00080 -0.00027 -0.00114 2.08838 A83 2.08343 0.00014 0.00154 0.00012 0.00160 2.08503 A84 2.10155 -0.00427 0.00832 -0.01190 -0.00369 2.09786 A85 2.13020 0.00421 -0.00825 0.01300 0.00462 2.13482 A86 2.04927 0.00006 0.00129 -0.00191 -0.00067 2.04860 A87 2.12059 0.00029 -0.00095 0.00193 0.00099 2.12158 A88 2.09900 -0.00040 -0.00012 -0.00113 -0.00129 2.09771 A89 2.06358 0.00011 0.00120 -0.00084 0.00031 2.06389 A90 2.09822 -0.00022 -0.00003 -0.00060 -0.00062 2.09760 A91 2.08798 -0.00009 0.00039 -0.00079 -0.00040 2.08758 A92 2.09695 0.00031 -0.00037 0.00139 0.00102 2.09797 A93 2.08067 -0.00005 0.00124 -0.00081 0.00042 2.08109 A94 2.09954 0.00009 -0.00141 0.00103 -0.00037 2.09916 A95 2.10298 -0.00003 0.00016 -0.00022 -0.00005 2.10293 A96 2.10251 0.00016 -0.00087 0.00097 0.00010 2.10262 A97 2.09497 0.00015 -0.00020 0.00101 0.00080 2.09577 A98 2.08570 -0.00032 0.00107 -0.00198 -0.00091 2.08479 A99 2.11505 -0.00024 -0.00069 0.00046 -0.00022 2.11483 A100 2.07882 0.00031 -0.00060 0.00092 0.00029 2.07911 A101 2.08931 -0.00006 0.00131 -0.00136 -0.00007 2.08923 D1 0.05912 0.00017 -0.00162 -0.00191 -0.00356 0.05556 D2 -1.99214 0.00038 -0.00567 0.00073 -0.00498 -1.99711 D3 2.11164 0.00056 -0.01024 0.00327 -0.00700 2.10464 D4 -2.55512 -0.00004 -0.01681 0.00425 -0.01252 -2.56764 D5 1.67680 0.00018 -0.02086 0.00690 -0.01393 1.66287 D6 -0.50260 0.00036 -0.02543 0.00943 -0.01596 -0.51856 D7 1.88222 -0.00080 -0.00225 -0.00779 -0.01006 1.87216 D8 -0.16904 -0.00059 -0.00630 -0.00515 -0.01147 -0.18051 D9 -2.34845 -0.00041 -0.01087 -0.00261 -0.01350 -2.36194 D10 -0.75895 -0.00074 -0.01610 -0.00740 -0.02346 -0.78240 D11 -2.81021 -0.00053 -0.02015 -0.00475 -0.02487 -2.83508 D12 1.29357 -0.00035 -0.02471 -0.00222 -0.02690 1.26667 D13 -0.06284 -0.00016 0.00169 0.00212 0.00384 -0.05900 D14 1.07228 0.00074 -0.01138 0.01265 0.00117 1.07345 D15 -1.77718 -0.00002 0.00156 -0.00104 0.00055 -1.77663 D16 2.76183 -0.00042 -0.00527 -0.00125 -0.00657 2.75526 D17 1.78523 0.00063 0.02396 0.02489 0.04874 1.83398 D18 -1.13650 0.00061 0.03313 0.02400 0.05705 -1.07945 D19 0.73000 0.00015 0.03380 0.01609 0.04998 0.77997 D20 -2.19174 0.00013 0.04297 0.01520 0.05829 -2.13345 D21 -2.70094 0.00078 0.02200 0.02828 0.05027 -2.65067 D22 0.66051 0.00076 0.03118 0.02740 0.05858 0.71909 D23 -0.92548 0.00063 0.02750 0.02818 0.05567 -0.86982 D24 2.43597 0.00061 0.03668 0.02729 0.06397 2.49994 D25 2.15616 0.00062 -0.07695 0.02149 -0.05546 2.10070 D26 -0.99885 0.00022 -0.04208 -0.00489 -0.04702 -1.04587 D27 -2.79227 -0.00014 -0.07561 0.02133 -0.05420 -2.84647 D28 0.33590 -0.00054 -0.04074 -0.00505 -0.04575 0.29014 D29 0.51580 -0.00067 -0.07207 0.01513 -0.05706 0.45874 D30 -2.63922 -0.00107 -0.03719 -0.01125 -0.04861 -2.68783 D31 -1.19488 0.00060 -0.07356 0.02024 -0.05319 -1.24808 D32 1.93329 0.00020 -0.03869 -0.00615 -0.04475 1.88854 D33 -2.42319 0.00007 0.01476 -0.03482 -0.02011 -2.44330 D34 0.79089 0.00002 -0.00328 -0.02124 -0.02455 0.76634 D35 3.08377 -0.00059 0.00100 -0.03993 -0.03891 3.04486 D36 0.01466 -0.00064 -0.01704 -0.02634 -0.04335 -0.02869 D37 -0.64411 -0.00008 0.01455 -0.04437 -0.02980 -0.67391 D38 2.56996 -0.00014 -0.00349 -0.03078 -0.03424 2.53572 D39 1.21429 0.00017 0.00175 -0.03459 -0.03285 1.18144 D40 -1.85482 0.00012 -0.01629 -0.02100 -0.03729 -1.89211 D41 -2.12364 -0.00026 0.00060 0.00049 0.00110 -2.12254 D42 1.95505 -0.00020 0.00170 0.00106 0.00278 1.95782 D43 -0.06867 -0.00021 0.00208 0.00208 0.00419 -0.06448 D44 -0.13179 0.00012 -0.00083 0.00326 0.00242 -0.12936 D45 -2.33628 0.00017 0.00027 0.00384 0.00410 -2.33218 D46 1.92319 0.00016 0.00065 0.00485 0.00551 1.92870 D47 2.10942 -0.00013 0.00515 -0.00081 0.00432 2.11374 D48 -0.09507 -0.00008 0.00625 -0.00024 0.00600 -0.08907 D49 -2.11879 -0.00009 0.00663 0.00078 0.00741 -2.11138 D50 -2.35299 -0.00002 -0.00053 0.00133 0.00082 -2.35217 D51 1.86509 0.00002 0.00106 0.00113 0.00222 1.86731 D52 -0.20164 -0.00002 0.00044 0.00124 0.00170 -0.19994 D53 -0.05892 0.00001 -0.00214 0.00104 -0.00110 -0.06002 D54 -2.12402 0.00005 -0.00054 0.00084 0.00030 -2.12372 D55 2.09243 0.00002 -0.00117 0.00095 -0.00022 2.09221 D56 2.00100 -0.00002 -0.00192 -0.00094 -0.00288 1.99812 D57 -0.06410 0.00002 -0.00032 -0.00114 -0.00149 -0.06559 D58 -2.13084 -0.00001 -0.00094 -0.00103 -0.00200 -2.13284 D59 2.82272 -0.00003 0.00435 -0.00237 0.00198 2.82470 D60 0.78274 -0.00003 0.00773 -0.00410 0.00362 0.78636 D61 -1.29255 -0.00001 0.00802 -0.00402 0.00399 -1.28856 D62 0.48888 0.00002 0.00350 -0.00168 0.00182 0.49070 D63 -1.55110 0.00002 0.00689 -0.00342 0.00346 -1.54764 D64 2.65679 0.00004 0.00717 -0.00333 0.00383 2.66063 D65 -1.57315 -0.00000 0.00317 -0.00127 0.00191 -1.57124 D66 2.67005 -0.00000 0.00655 -0.00301 0.00355 2.67361 D67 0.59476 0.00002 0.00684 -0.00293 0.00393 0.59869 D68 0.07783 0.00021 -0.00204 -0.00262 -0.00470 0.07313 D69 2.25980 0.00018 0.00070 -0.00209 -0.00142 2.25838 D70 -2.02446 0.00010 0.00004 -0.00308 -0.00308 -2.02754 D71 -0.38883 -0.00002 0.00016 0.00000 0.00016 -0.38867 D72 1.65709 -0.00001 0.00059 -0.00044 0.00015 1.65724 D73 -2.53767 -0.00006 0.00207 -0.00150 0.00057 -2.53710 D74 1.65180 0.00007 0.00016 0.00051 0.00067 1.65247 D75 -2.58546 0.00008 0.00059 0.00007 0.00066 -2.58481 D76 -0.49705 0.00003 0.00207 -0.00099 0.00108 -0.49596 D77 -2.53920 -0.00005 0.00005 -0.00082 -0.00077 -2.53997 D78 -0.49328 -0.00004 0.00048 -0.00126 -0.00078 -0.49406 D79 1.59514 -0.00009 0.00196 -0.00232 -0.00036 1.59479 D80 0.68758 -0.00005 0.00184 -0.00143 0.00041 0.68799 D81 2.82674 -0.00002 0.00314 -0.00149 0.00166 2.82840 D82 -1.34814 0.00002 0.00286 -0.00103 0.00183 -1.34631 D83 -1.36882 -0.00004 0.00148 -0.00079 0.00069 -1.36813 D84 0.77034 -0.00001 0.00279 -0.00085 0.00193 0.77228 D85 2.87864 0.00003 0.00251 -0.00040 0.00211 2.88075 D86 2.82841 -0.00002 0.00081 -0.00017 0.00064 2.82905 D87 -1.31562 0.00001 0.00212 -0.00023 0.00189 -1.31372 D88 0.79268 0.00005 0.00184 0.00023 0.00207 0.79475 D89 -0.73403 -0.00003 -0.00384 0.00179 -0.00205 -0.73608 D90 1.30018 0.00011 -0.00896 0.00541 -0.00355 1.29663 D91 -2.86697 0.00001 -0.00761 0.00392 -0.00369 -2.87066 D92 -2.87002 -0.00006 -0.00483 0.00186 -0.00297 -2.87299 D93 -0.83582 0.00008 -0.00995 0.00548 -0.00447 -0.84028 D94 1.28022 -0.00001 -0.00860 0.00399 -0.00461 1.27561 D95 1.30540 -0.00001 -0.00602 0.00291 -0.00311 1.30230 D96 -2.94358 0.00013 -0.01113 0.00653 -0.00460 -2.94818 D97 -0.82754 0.00004 -0.00979 0.00504 -0.00475 -0.83229 D98 -2.94612 -0.00012 0.01427 -0.00371 0.01070 -2.93542 D99 0.20884 -0.00002 0.00821 -0.00082 0.00751 0.21635 D100 -0.01714 0.00002 0.00364 -0.00218 0.00146 -0.01568 D101 3.13782 0.00013 -0.00241 0.00072 -0.00173 3.13609 D102 2.96039 -0.00013 -0.00893 0.00097 -0.00780 2.95259 D103 -0.19024 0.00006 -0.01660 0.00588 -0.01057 -0.20081 D104 0.03519 -0.00006 -0.00139 0.00063 -0.00078 0.03441 D105 -3.11544 0.00013 -0.00906 0.00555 -0.00355 -3.11899 D106 -0.00755 0.00003 -0.00296 0.00212 -0.00082 -0.00837 D107 3.13910 0.00007 -0.00454 0.00301 -0.00153 3.13757 D108 3.12077 -0.00008 0.00307 -0.00077 0.00235 3.12311 D109 -0.01577 -0.00004 0.00149 0.00012 0.00163 -0.01414 D110 0.01468 -0.00004 -0.00004 -0.00045 -0.00050 0.01418 D111 -3.13030 -0.00003 0.00128 -0.00127 0.00000 -3.13029 D112 -3.13199 -0.00008 0.00155 -0.00135 0.00021 -3.13178 D113 0.00622 -0.00007 0.00286 -0.00216 0.00072 0.00694 D114 0.00321 0.00000 0.00224 -0.00107 0.00116 0.00436 D115 -3.13996 -0.00005 0.00392 -0.00273 0.00121 -3.13875 D116 -3.13501 -0.00000 0.00092 -0.00026 0.00065 -3.13435 D117 0.00501 -0.00006 0.00260 -0.00191 0.00071 0.00572 D118 -0.02873 0.00006 -0.00152 0.00098 -0.00051 -0.02924 D119 3.12181 -0.00014 0.00606 -0.00389 0.00223 3.12404 D120 3.11443 0.00011 -0.00319 0.00263 -0.00056 3.11387 D121 -0.01822 -0.00008 0.00439 -0.00225 0.00218 -0.01603 D122 3.13727 -0.00028 0.02956 -0.02019 0.00907 -3.13685 D123 -0.00284 -0.00041 0.03617 -0.02694 0.00898 0.00614 D124 0.00900 0.00013 -0.00537 0.00606 0.00069 0.00968 D125 -3.13111 0.00000 0.00124 -0.00069 0.00060 -3.13051 D126 -3.13382 0.00018 -0.02663 0.01759 -0.00941 3.13995 D127 -0.01628 0.00029 -0.03498 0.02328 -0.01200 -0.02828 D128 -0.00511 -0.00019 0.00627 -0.00765 -0.00132 -0.00643 D129 3.11243 -0.00008 -0.00208 -0.00195 -0.00390 3.10853 D130 -0.00375 -0.00005 0.00460 -0.00349 0.00105 -0.00270 D131 3.13971 -0.00004 0.00188 -0.00245 -0.00056 3.13914 D132 3.13638 0.00008 -0.00192 0.00318 0.00113 3.13751 D133 -0.00335 0.00009 -0.00463 0.00422 -0.00048 -0.00383 D134 -0.00554 0.00002 -0.00452 0.00233 -0.00215 -0.00769 D135 3.14133 0.00002 -0.00679 0.00285 -0.00391 3.13742 D136 3.13418 0.00001 -0.00178 0.00128 -0.00053 3.13365 D137 -0.00214 0.00001 -0.00406 0.00180 -0.00229 -0.00443 D138 0.00940 -0.00008 0.00540 -0.00390 0.00153 0.01093 D139 -3.13138 0.00001 0.00228 -0.00050 0.00175 -3.12963 D140 -3.13748 -0.00008 0.00768 -0.00442 0.00329 -3.13418 D141 0.00493 0.00001 0.00456 -0.00102 0.00351 0.00844 D142 -0.00405 0.00017 -0.00639 0.00667 0.00021 -0.00384 D143 -3.12168 0.00006 0.00195 0.00100 0.00283 -3.11885 D144 3.13673 0.00008 -0.00329 0.00329 -0.00000 3.13673 D145 0.01910 -0.00003 0.00505 -0.00238 0.00261 0.02171 D146 -3.06030 -0.00022 -0.01410 0.00787 -0.00640 -3.06671 D147 0.08823 -0.00001 -0.02441 0.01549 -0.00905 0.07919 D148 0.01209 0.00001 0.00249 -0.00447 -0.00196 0.01013 D149 -3.12256 0.00022 -0.00782 0.00316 -0.00460 -3.12716 D150 3.06440 -0.00010 0.01402 -0.00844 0.00544 3.06984 D151 -0.07301 -0.00017 0.02041 -0.01377 0.00652 -0.06649 D152 -0.00677 0.00003 -0.00393 0.00518 0.00125 -0.00553 D153 3.13900 -0.00004 0.00246 -0.00015 0.00233 3.14133 D154 -0.01178 0.00003 -0.00233 0.00336 0.00100 -0.01077 D155 3.13772 0.00005 -0.00155 0.00268 0.00113 3.13885 D156 3.12301 -0.00019 0.00776 -0.00412 0.00359 3.12660 D157 -0.01069 -0.00016 0.00854 -0.00480 0.00372 -0.00697 D158 0.00568 -0.00010 0.00348 -0.00277 0.00072 0.00641 D159 -3.13391 -0.00002 0.00390 -0.00228 0.00163 -3.13228 D160 3.13934 -0.00013 0.00270 -0.00210 0.00059 3.13992 D161 -0.00026 -0.00005 0.00312 -0.00161 0.00150 0.00124 D162 -0.00047 0.00013 -0.00493 0.00349 -0.00143 -0.00190 D163 -3.13950 0.00006 -0.00299 0.00160 -0.00142 -3.14092 D164 3.13912 0.00005 -0.00536 0.00300 -0.00234 3.13678 D165 0.00009 -0.00001 -0.00342 0.00111 -0.00233 -0.00224 D166 0.00114 -0.00010 0.00527 -0.00481 0.00043 0.00157 D167 3.13853 -0.00003 -0.00115 0.00056 -0.00066 3.13787 D168 3.14018 -0.00003 0.00335 -0.00292 0.00042 3.14060 D169 -0.00562 0.00004 -0.00307 0.00244 -0.00067 -0.00628 Item Value Threshold Converged? Maximum Force 0.004271 0.000450 NO RMS Force 0.000482 0.000300 NO Maximum Displacement 0.250523 0.001800 NO RMS Displacement 0.044460 0.001200 NO Predicted change in Energy=-2.683410D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C24H25OP Framework group C1[X(C24H25OP)] Deg. of freedom 147 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 -0.052336 0.056620 -0.106760 2 6 0 -1.313154 0.424972 -1.552234 3 6 0 -2.430644 0.542391 -0.522893 4 6 0 -3.677223 -0.392660 -0.620850 5 6 0 -4.921336 0.501930 -0.405786 6 6 0 -4.374034 1.724661 0.350895 7 6 0 -3.026909 1.957183 -0.342319 8 1 0 -3.199599 2.399109 -1.333872 9 1 0 -2.341545 2.613025 0.203829 10 1 0 -5.042085 2.592212 0.314217 11 1 0 -4.209536 1.472123 1.406497 12 1 0 -5.330205 0.823770 -1.372693 13 1 0 -5.725371 -0.014735 0.129321 14 1 0 -3.607431 -1.135683 0.179716 15 1 0 -3.714552 -0.933448 -1.572283 16 8 0 -1.627681 0.190538 0.640855 17 1 0 -1.395054 -0.415777 -2.249138 18 1 0 -1.109103 1.337334 -2.118683 19 6 0 1.337005 0.937864 -1.065744 20 6 0 1.761587 2.217716 -0.672181 21 6 0 2.595547 2.985348 -1.489387 22 6 0 3.031338 2.482795 -2.716495 23 6 0 2.612426 1.214867 -3.125766 24 6 0 1.761158 0.459644 -2.316510 25 1 0 1.434592 -0.518246 -2.662924 26 1 0 2.946948 0.810820 -4.078351 27 1 0 3.688531 3.073040 -3.349773 28 1 0 2.906935 3.974648 -1.163225 29 1 0 1.446921 2.619245 0.287348 30 6 0 0.284644 -1.754278 -0.323114 31 6 0 1.573048 -2.255206 -0.565579 32 6 0 1.787394 -3.624834 -0.728796 33 6 0 0.717620 -4.518255 -0.649247 34 6 0 -0.565857 -4.032780 -0.396207 35 6 0 -0.779242 -2.662204 -0.237031 36 1 0 -1.777295 -2.299766 -0.019803 37 1 0 -1.405067 -4.719369 -0.320923 38 1 0 0.884073 -5.584244 -0.780204 39 1 0 2.792831 -3.991768 -0.918071 40 1 0 2.418573 -1.579675 -0.627430 41 6 0 0.731474 0.347790 1.607269 42 6 0 2.124958 0.252142 1.773514 43 6 0 2.720552 0.372229 3.029801 44 6 0 1.935078 0.605402 4.159124 45 6 0 0.552041 0.708661 4.017143 46 6 0 -0.042762 0.582615 2.758266 47 1 0 -1.116740 0.661375 2.662916 48 1 0 -0.073121 0.890854 4.887999 49 1 0 2.398349 0.707824 5.137335 50 1 0 3.800903 0.290492 3.122221 51 1 0 2.766285 0.085257 0.915292 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2036113 0.1687483 0.1621336 Standard basis: 6-31G(d) (6D, 7F) There are 444 symmetry adapted cartesian basis functions of A symmetry. There are 444 symmetry adapted basis functions of A symmetry. 444 basis functions, 852 primitive gaussians, 444 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2514.6132577216 Hartrees. NAtoms= 51 NActive= 51 NUniq= 51 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= 444 RedAO= T EigKep= 4.71D-04 NBF= 444 NBsUse= 444 1.00D-06 EigRej= -1.00D+00 NBFU= 444 Initial guess from the checkpoint file: "/scratch/webmo-5066/610391/Gau-1195.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999051 0.042800 0.000655 0.008097 Ang= 4.99 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1346.13645613 A.U. after 12 cycles NFock= 12 Conv=0.47D-08 -V/T= 2.0083 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 -0.002542288 -0.000568563 0.000084931 2 6 0.001888371 0.000186800 -0.000682004 3 6 -0.000550844 -0.000240549 -0.000355707 4 6 -0.000151660 -0.000135440 -0.000087496 5 6 -0.000060805 0.000107807 -0.000124641 6 6 0.000154599 0.000042482 0.000019862 7 6 -0.000144458 -0.000146798 0.000286401 8 1 0.000122593 0.000274908 0.000026675 9 1 -0.000031296 0.000010651 -0.000113451 10 1 -0.000075301 0.000015074 -0.000040559 11 1 0.000065646 0.000128665 0.000031225 12 1 0.000031517 0.000006525 0.000013189 13 1 -0.000129511 -0.000071333 0.000020746 14 1 -0.000059242 -0.000087886 0.000096677 15 1 0.000028019 -0.000118291 -0.000053418 16 8 0.000595426 -0.001953589 0.001599589 17 1 0.000064349 0.000217345 0.000227466 18 1 -0.000236948 -0.000085026 -0.000026636 19 6 0.000349314 0.001614782 -0.000423807 20 6 -0.000313802 -0.001181156 0.000076535 21 6 -0.000763886 -0.000564784 0.000200506 22 6 0.000668965 0.000166177 -0.000189858 23 6 0.000415761 -0.000473615 -0.000267631 24 6 -0.001068938 0.000347534 0.000223855 25 1 -0.000088188 0.000717979 0.000395211 26 1 0.000030048 0.000101959 0.000061989 27 1 0.000092235 0.000033115 0.000034580 28 1 -0.000006802 -0.000016501 -0.000103757 29 1 -0.000001698 -0.000062832 0.000007626 30 6 -0.001602354 0.001296412 0.000686754 31 6 0.000651024 -0.001103310 -0.000921621 32 6 0.000461609 -0.000016030 0.000478944 33 6 0.000153262 0.000237227 0.000128413 34 6 -0.000595906 0.000502814 -0.000088940 35 6 0.001307372 -0.000305051 -0.000843402 36 1 -0.000198858 0.000175978 0.000119467 37 1 -0.000024592 0.000031978 0.000046684 38 1 0.000107945 0.000035038 -0.000130965 39 1 0.000044209 0.000037124 -0.000016066 40 1 -0.000372245 -0.000122567 0.000261660 41 6 0.003256381 0.001381421 -0.000675365 42 6 0.000130018 -0.001349069 0.000006903 43 6 -0.000302907 0.000050124 0.000487985 44 6 0.000171203 -0.000122208 0.000084527 45 6 -0.000657808 0.000255078 0.000307484 46 6 -0.000383641 0.000608026 -0.001147677 47 1 -0.000129208 0.000178303 -0.000250976 48 1 -0.000030552 0.000014558 0.000113350 49 1 0.000071305 -0.000160425 0.000031082 50 1 -0.000002626 -0.000066647 0.000141995 51 1 -0.000334809 0.000175783 0.000241664 ------------------------------------------------------------------- Cartesian Forces: Max 0.003256381 RMS 0.000606384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003473850 RMS 0.000446590 Search for a local minimum. Step number 10 out of a maximum of 306 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 10 DE= -3.45D-04 DEPred=-2.68D-04 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 2.44D-01 DXNew= 2.5244D+00 7.3298D-01 Trust test= 1.28D+00 RLast= 2.44D-01 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00046 0.00373 0.00491 0.00534 0.00949 Eigenvalues --- 0.01200 0.01397 0.01814 0.01957 0.02045 Eigenvalues --- 0.02106 0.02148 0.02705 0.02830 0.02846 Eigenvalues --- 0.02849 0.02850 0.02853 0.02855 0.02855 Eigenvalues --- 0.02855 0.02856 0.02856 0.02856 0.02856 Eigenvalues --- 0.02857 0.02857 0.02857 0.02857 0.02858 Eigenvalues --- 0.02858 0.02859 0.02859 0.02881 0.02932 Eigenvalues --- 0.03049 0.03311 0.03848 0.04066 0.04158 Eigenvalues --- 0.04313 0.04452 0.05038 0.05230 0.05265 Eigenvalues --- 0.05406 0.05623 0.05781 0.06152 0.06646 Eigenvalues --- 0.06806 0.06936 0.07069 0.07351 0.07866 Eigenvalues --- 0.08641 0.09191 0.10145 0.11093 0.11870 Eigenvalues --- 0.12046 0.13915 0.15673 0.15963 0.15988 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16012 0.16041 Eigenvalues --- 0.16095 0.16131 0.16778 0.19393 0.20470 Eigenvalues --- 0.21091 0.21866 0.21993 0.22001 0.22002 Eigenvalues --- 0.22009 0.22029 0.22066 0.23058 0.23331 Eigenvalues --- 0.23470 0.23707 0.23917 0.25758 0.26355 Eigenvalues --- 0.27033 0.27585 0.27886 0.28105 0.29187 Eigenvalues --- 0.29334 0.30182 0.31628 0.31914 0.31939 Eigenvalues --- 0.31967 0.31996 0.32038 0.32104 0.32136 Eigenvalues --- 0.32242 0.32299 0.32563 0.32932 0.33239 Eigenvalues --- 0.33243 0.33246 0.33250 0.33255 0.33259 Eigenvalues --- 0.33261 0.33270 0.33461 0.33522 0.33594 Eigenvalues --- 0.33777 0.33857 0.39976 0.44345 0.50480 Eigenvalues --- 0.50543 0.50578 0.50832 0.51126 0.53219 Eigenvalues --- 0.56311 0.56413 0.56612 0.56706 0.56721 Eigenvalues --- 0.56752 0.56763 0.56782 0.56804 0.56910 Eigenvalues --- 0.57189 0.59650 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 RFO step: Lambda=-1.19839165D-03. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -1.48330 -0.35204 -0.16466 Iteration 1 RMS(Cart)= 0.17797823 RMS(Int)= 0.01480302 Iteration 2 RMS(Cart)= 0.04051611 RMS(Int)= 0.00063095 Iteration 3 RMS(Cart)= 0.00109549 RMS(Int)= 0.00026530 Iteration 4 RMS(Cart)= 0.00000087 RMS(Int)= 0.00026530 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.69089 -0.00038 0.00717 -0.00171 0.00479 3.69568 R2 3.30490 0.00146 -0.00654 0.00667 -0.00042 3.30448 R3 3.59868 0.00096 0.00839 0.00916 0.01755 3.61623 R4 3.50478 -0.00055 0.00313 -0.00099 0.00214 3.50691 R5 3.60390 0.00169 -0.02479 0.00028 -0.02450 3.57940 R6 2.87966 -0.00095 0.00468 -0.00128 0.00417 2.88382 R7 2.06944 -0.00016 -0.00105 -0.00084 -0.00189 2.06755 R8 2.06569 0.00002 -0.00146 -0.00059 -0.00205 2.06364 R9 2.95056 0.00002 -0.00035 -0.00058 -0.00096 2.94960 R10 2.92131 0.00015 -0.00392 -0.00140 -0.00536 2.91595 R11 2.75334 -0.00049 0.00753 0.00325 0.01153 2.76487 R12 2.92411 0.00006 0.00156 0.00079 0.00237 2.92648 R13 2.06824 -0.00005 -0.00186 -0.00117 -0.00303 2.06521 R14 2.06929 0.00002 -0.00120 -0.00045 -0.00165 2.06764 R15 2.90746 0.00015 -0.00025 0.00057 0.00035 2.90781 R16 2.07497 -0.00000 -0.00074 -0.00029 -0.00103 2.07394 R17 2.06988 -0.00005 -0.00068 -0.00053 -0.00121 2.06867 R18 2.89650 -0.00003 0.00024 0.00045 0.00070 2.89720 R19 2.07033 -0.00005 -0.00063 -0.00051 -0.00114 2.06919 R20 2.07451 0.00001 -0.00038 -0.00014 -0.00052 2.07399 R21 2.07723 0.00002 0.00000 0.00013 0.00013 2.07736 R22 2.06848 0.00007 -0.00145 -0.00044 -0.00189 2.06658 R23 2.65450 -0.00136 -0.00059 -0.00376 -0.00431 2.65019 R24 2.65439 0.00075 0.00368 0.00382 0.00752 2.66191 R25 2.64060 -0.00017 0.00213 0.00087 0.00300 2.64360 R26 2.05358 -0.00003 -0.00194 -0.00138 -0.00333 2.05025 R27 2.63769 -0.00101 -0.00062 -0.00280 -0.00345 2.63424 R28 2.05456 -0.00001 -0.00096 -0.00041 -0.00138 2.05318 R29 2.63929 -0.00030 0.00215 0.00070 0.00281 2.64210 R30 2.05393 -0.00004 -0.00079 -0.00049 -0.00128 2.05265 R31 2.63880 -0.00068 -0.00262 -0.00307 -0.00569 2.63311 R32 2.05501 -0.00005 -0.00094 -0.00059 -0.00153 2.05348 R33 2.05530 -0.00063 0.00087 -0.00120 -0.00033 2.05498 R34 2.65216 -0.00001 0.00158 0.00116 0.00279 2.65495 R35 2.64804 0.00004 -0.00275 -0.00075 -0.00345 2.64459 R36 2.63782 -0.00046 0.00052 -0.00083 -0.00031 2.63751 R37 2.04848 -0.00002 0.00100 -0.00010 0.00090 2.04938 R38 2.63815 -0.00050 0.00093 -0.00086 0.00002 2.63817 R39 2.05396 -0.00003 -0.00095 -0.00051 -0.00146 2.05250 R40 2.63685 -0.00059 0.00059 -0.00126 -0.00072 2.63613 R41 2.05380 -0.00002 -0.00068 -0.00035 -0.00102 2.05278 R42 2.63842 -0.00047 0.00062 -0.00086 -0.00023 2.63818 R43 2.05394 -0.00002 -0.00104 -0.00053 -0.00158 2.05236 R44 2.04812 -0.00007 -0.00207 -0.00169 -0.00375 2.04436 R45 2.65813 -0.00068 0.00104 -0.00064 0.00042 2.65855 R46 2.65866 -0.00078 0.00542 0.00035 0.00579 2.66445 R47 2.63711 -0.00067 -0.00105 -0.00212 -0.00317 2.63394 R48 2.04902 0.00034 0.00235 0.00192 0.00426 2.05328 R49 2.63663 -0.00005 0.00047 0.00043 0.00088 2.63751 R50 2.05484 -0.00013 -0.00097 -0.00086 -0.00183 2.05300 R51 2.63453 -0.00035 0.00116 -0.00009 0.00105 2.63558 R52 2.05451 -0.00005 -0.00077 -0.00053 -0.00130 2.05321 R53 2.64187 -0.00065 -0.00041 -0.00185 -0.00226 2.63960 R54 2.05486 -0.00004 -0.00098 -0.00053 -0.00151 2.05335 R55 2.04294 -0.00032 0.00140 0.00079 0.00220 2.04513 A1 1.28747 -0.00058 0.00457 0.00005 0.00547 1.29294 A2 1.58180 0.00061 0.00063 0.00383 0.00441 1.58620 A3 1.78759 0.00024 0.00142 0.00719 0.00894 1.79653 A4 2.69442 0.00006 -0.01441 -0.01736 -0.03265 2.66177 A5 2.56259 0.00018 0.02755 0.01726 0.04455 2.60715 A6 1.86325 -0.00083 -0.01415 -0.02050 -0.03464 1.82861 A7 1.54511 0.00079 0.00060 0.00064 0.00327 1.54838 A8 1.83437 0.00070 -0.01432 0.00416 -0.00989 1.82449 A9 1.65299 -0.00078 -0.00656 -0.01020 -0.01790 1.63509 A10 1.75101 -0.00036 0.01854 0.01200 0.03105 1.78206 A11 1.55881 0.00066 -0.00461 0.00209 -0.00307 1.55574 A12 1.95461 0.00002 0.00253 0.00443 0.00701 1.96162 A13 2.00470 -0.00033 -0.00446 -0.00414 -0.00844 1.99625 A14 2.01993 -0.00050 0.00596 -0.00005 0.00611 2.02603 A15 2.00712 0.00016 -0.00764 -0.00170 -0.00933 1.99779 A16 1.90178 0.00004 0.00625 -0.00026 0.00593 1.90771 A17 2.09089 -0.00019 0.00535 0.00101 0.00636 2.09725 A18 2.01781 0.00003 -0.00441 -0.00234 -0.00694 2.01088 A19 1.68784 0.00001 0.00256 0.00065 0.00346 1.69130 A20 1.82086 0.00012 -0.00308 0.00017 -0.00281 1.81805 A21 1.92355 0.00005 0.00258 0.00246 0.00493 1.92849 A22 1.91801 -0.00002 -0.00277 -0.00196 -0.00490 1.91311 A23 1.86186 -0.00019 0.00216 -0.00040 0.00169 1.86355 A24 1.88574 0.00013 0.00208 0.00264 0.00474 1.89048 A25 1.95787 0.00006 0.00006 0.00098 0.00105 1.95893 A26 1.91994 0.00003 -0.00519 -0.00225 -0.00742 1.91252 A27 1.95937 0.00007 0.00078 0.00024 0.00103 1.96040 A28 1.87806 -0.00010 0.00001 -0.00114 -0.00116 1.87690 A29 1.81502 0.00016 -0.00283 0.00009 -0.00273 1.81229 A30 1.92459 0.00000 0.00039 0.00001 0.00040 1.92498 A31 1.96642 -0.00014 0.00200 -0.00021 0.00179 1.96821 A32 1.90986 -0.00006 0.00132 0.00002 0.00134 1.91120 A33 1.97765 0.00003 -0.00106 0.00063 -0.00043 1.97722 A34 1.87037 0.00001 0.00019 -0.00052 -0.00033 1.87004 A35 1.78316 -0.00012 -0.00173 -0.00126 -0.00296 1.78020 A36 1.97789 0.00011 0.00173 0.00099 0.00272 1.98061 A37 1.92133 0.00004 -0.00168 0.00068 -0.00103 1.92030 A38 1.98303 -0.00004 0.00306 0.00022 0.00327 1.98630 A39 1.91568 0.00006 -0.00182 -0.00035 -0.00218 1.91350 A40 1.88150 -0.00005 0.00017 -0.00030 -0.00012 1.88138 A41 1.82656 -0.00002 0.00114 0.00101 0.00206 1.82862 A42 1.89987 0.00015 -0.00460 0.00169 -0.00291 1.89696 A43 1.94457 -0.00005 0.00227 -0.00126 0.00101 1.94558 A44 1.90803 -0.00004 -0.00349 -0.00192 -0.00539 1.90265 A45 1.99933 0.00004 0.00361 0.00130 0.00491 2.00424 A46 1.88342 -0.00006 0.00055 -0.00073 -0.00017 1.88325 A47 1.74515 -0.00010 -0.00108 -0.00265 -0.00446 1.74069 A48 2.09561 -0.00066 0.02663 0.01330 0.03940 2.13501 A49 2.10734 0.00113 -0.02986 -0.01203 -0.04190 2.06544 A50 2.05829 -0.00046 -0.00158 -0.00265 -0.00429 2.05399 A51 2.11421 0.00028 -0.00067 0.00041 -0.00023 2.11398 A52 2.09038 -0.00020 0.00021 -0.00050 -0.00036 2.09001 A53 2.07855 -0.00008 0.00059 0.00011 0.00063 2.07919 A54 2.09750 0.00021 0.00118 0.00157 0.00276 2.10026 A55 2.08904 -0.00012 -0.00149 -0.00140 -0.00290 2.08614 A56 2.09663 -0.00009 0.00032 -0.00017 0.00015 2.09678 A57 2.08385 -0.00010 0.00006 -0.00058 -0.00054 2.08331 A58 2.10075 -0.00002 0.00072 0.00003 0.00077 2.10151 A59 2.09859 0.00013 -0.00078 0.00054 -0.00023 2.09836 A60 2.09904 -0.00006 -0.00161 -0.00138 -0.00298 2.09606 A61 2.09640 -0.00005 0.00066 -0.00010 0.00055 2.09695 A62 2.08775 0.00012 0.00095 0.00148 0.00242 2.09017 A63 2.11297 0.00014 0.00261 0.00257 0.00520 2.11817 A64 2.09330 0.00024 -0.00300 -0.00007 -0.00312 2.09019 A65 2.07685 -0.00038 0.00032 -0.00251 -0.00226 2.07459 A66 2.13585 0.00231 -0.00788 0.01183 0.00354 2.13939 A67 2.08005 -0.00202 0.00542 -0.01148 -0.00647 2.07358 A68 2.06728 -0.00029 0.00332 -0.00040 0.00274 2.07002 A69 2.10759 -0.00003 -0.00185 -0.00063 -0.00239 2.10520 A70 2.09842 0.00017 0.00065 0.00201 0.00261 2.10103 A71 2.07718 -0.00014 0.00121 -0.00137 -0.00022 2.07695 A72 2.09856 0.00021 -0.00095 0.00076 -0.00020 2.09836 A73 2.08708 -0.00014 0.00138 -0.00023 0.00114 2.08822 A74 2.09754 -0.00007 -0.00042 -0.00052 -0.00095 2.09659 A75 2.08578 -0.00008 0.00127 -0.00041 0.00081 2.08659 A76 2.09840 0.00003 -0.00033 0.00024 -0.00008 2.09833 A77 2.09899 0.00005 -0.00091 0.00017 -0.00073 2.09827 A78 2.09762 0.00014 -0.00016 0.00050 0.00034 2.09797 A79 2.09785 -0.00004 -0.00018 -0.00012 -0.00031 2.09754 A80 2.08772 -0.00010 0.00034 -0.00038 -0.00004 2.08767 A81 2.10947 0.00006 -0.00164 0.00016 -0.00141 2.10807 A82 2.08838 -0.00022 -0.00302 -0.00367 -0.00677 2.08162 A83 2.08503 0.00017 0.00446 0.00351 0.00790 2.09292 A84 2.09786 -0.00347 -0.00225 -0.01748 -0.01986 2.07800 A85 2.13482 0.00337 0.00525 0.01872 0.02385 2.15867 A86 2.04860 0.00010 -0.00195 -0.00104 -0.00304 2.04556 A87 2.12158 0.00015 0.00229 0.00205 0.00434 2.12592 A88 2.09771 -0.00023 -0.00290 -0.00260 -0.00556 2.09215 A89 2.06389 0.00008 0.00073 0.00055 0.00121 2.06510 A90 2.09760 -0.00014 -0.00121 -0.00135 -0.00255 2.09505 A91 2.08758 -0.00002 -0.00061 -0.00083 -0.00144 2.08614 A92 2.09797 0.00017 0.00182 0.00218 0.00400 2.10197 A93 2.08109 -0.00019 0.00129 -0.00009 0.00118 2.08227 A94 2.09916 0.00019 -0.00148 0.00064 -0.00083 2.09834 A95 2.10293 -0.00000 0.00018 -0.00055 -0.00036 2.10257 A96 2.10262 0.00014 -0.00018 0.00073 0.00054 2.10316 A97 2.09577 0.00003 0.00147 0.00150 0.00297 2.09874 A98 2.08479 -0.00017 -0.00129 -0.00222 -0.00351 2.08128 A99 2.11483 -0.00006 -0.00019 -0.00028 -0.00045 2.11439 A100 2.07911 0.00010 0.00024 0.00010 0.00032 2.07942 A101 2.08923 -0.00004 -0.00006 0.00018 0.00010 2.08934 D1 0.05556 0.00008 -0.00965 -0.00102 -0.01094 0.04462 D2 -1.99711 0.00033 -0.01461 -0.00278 -0.01766 -2.01477 D3 2.10464 0.00053 -0.02168 -0.00280 -0.02480 2.07983 D4 -2.56764 -0.00006 -0.03866 -0.01868 -0.05717 -2.62481 D5 1.66287 0.00019 -0.04362 -0.02043 -0.06388 1.59899 D6 -0.51856 0.00038 -0.05070 -0.02045 -0.07103 -0.58959 D7 1.87216 -0.00093 -0.02419 -0.02436 -0.04872 1.82344 D8 -0.18051 -0.00069 -0.02915 -0.02612 -0.05544 -0.23595 D9 -2.36194 -0.00049 -0.03623 -0.02613 -0.06258 -2.42453 D10 -0.78240 -0.00057 -0.05983 -0.04263 -0.10200 -0.88440 D11 -2.83508 -0.00033 -0.06479 -0.04439 -0.10871 -2.94379 D12 1.26667 -0.00013 -0.07187 -0.04440 -0.11586 1.15081 D13 -0.05900 -0.00008 0.01033 0.00121 0.01179 -0.04721 D14 1.07345 -0.00004 -0.00799 -0.00857 -0.01713 1.05631 D15 -1.77663 -0.00039 0.00405 -0.01165 -0.00764 -1.78427 D16 2.75526 -0.00023 -0.01514 -0.02379 -0.03975 2.71551 D17 1.83398 0.00015 0.10532 0.08525 0.19005 2.02403 D18 -1.07945 0.00017 0.13101 0.09262 0.22324 -0.85622 D19 0.77997 0.00040 0.11791 0.09322 0.21141 0.99138 D20 -2.13345 0.00042 0.14359 0.10059 0.24459 -1.88887 D21 -2.65067 0.00062 0.10585 0.09410 0.19979 -2.45088 D22 0.71909 0.00064 0.13154 0.10147 0.23297 0.95206 D23 -0.86982 0.00011 0.12129 0.10424 0.22568 -0.64413 D24 2.49994 0.00013 0.14698 0.11161 0.25887 2.75881 D25 2.10070 0.00052 -0.16441 -0.10365 -0.26849 1.83221 D26 -1.04587 0.00002 -0.12510 -0.11652 -0.24211 -1.28798 D27 -2.84647 -0.00015 -0.16138 -0.10491 -0.26630 -3.11277 D28 0.29014 -0.00066 -0.12207 -0.11778 -0.23992 0.05022 D29 0.45874 -0.00036 -0.16203 -0.11078 -0.27327 0.18547 D30 -2.68783 -0.00087 -0.12272 -0.12365 -0.24689 -2.93472 D31 -1.24808 0.00042 -0.15761 -0.10447 -0.26105 -1.50913 D32 1.88854 -0.00008 -0.11830 -0.11733 -0.23467 1.65387 D33 -2.44330 -0.00031 -0.04527 -0.09404 -0.13993 -2.58323 D34 0.76634 -0.00026 -0.06126 -0.09754 -0.15945 0.60689 D35 3.04486 -0.00072 -0.09271 -0.13221 -0.22453 2.82033 D36 -0.02869 -0.00067 -0.10870 -0.13572 -0.24405 -0.27274 D37 -0.67391 -0.00051 -0.06546 -0.11558 -0.18071 -0.85462 D38 2.53572 -0.00046 -0.08145 -0.11908 -0.20023 2.33550 D39 1.18144 -0.00001 -0.07894 -0.11182 -0.19081 0.99063 D40 -1.89211 0.00004 -0.09493 -0.11532 -0.21033 -2.10244 D41 -2.12254 -0.00011 0.00412 -0.00281 0.00139 -2.12115 D42 1.95782 -0.00013 0.00809 -0.00162 0.00663 1.96446 D43 -0.06448 -0.00013 0.01142 0.00113 0.01282 -0.05166 D44 -0.12936 0.00016 0.00579 0.00327 0.00895 -0.12041 D45 -2.33218 0.00014 0.00976 0.00446 0.01419 -2.31799 D46 1.92870 0.00014 0.01309 0.00721 0.02038 1.94908 D47 2.11374 -0.00011 0.01335 0.00115 0.01447 2.12822 D48 -0.08907 -0.00013 0.01733 0.00234 0.01971 -0.06936 D49 -2.11138 -0.00013 0.02066 0.00509 0.02590 -2.08548 D50 -2.35217 -0.00002 0.00100 0.00381 0.00502 -2.34715 D51 1.86731 -0.00003 0.00486 0.00530 0.01037 1.87768 D52 -0.19994 -0.00002 0.00349 0.00444 0.00812 -0.19182 D53 -0.06002 -0.00002 -0.00382 0.00150 -0.00231 -0.06233 D54 -2.12372 -0.00003 0.00004 0.00299 0.00304 -2.12068 D55 2.09221 -0.00002 -0.00133 0.00213 0.00079 2.09301 D56 1.99812 0.00005 -0.00751 0.00049 -0.00722 1.99090 D57 -0.06559 0.00004 -0.00365 0.00198 -0.00187 -0.06745 D58 -2.13284 0.00005 -0.00503 0.00112 -0.00412 -2.13695 D59 2.82470 -0.00005 0.00703 -0.00093 0.00605 2.83075 D60 0.78636 -0.00006 0.01263 -0.00001 0.01257 0.79892 D61 -1.28856 -0.00005 0.01350 0.00058 0.01402 -1.27454 D62 0.49070 0.00008 0.00607 -0.00058 0.00546 0.49616 D63 -1.54764 0.00007 0.01167 0.00034 0.01197 -1.53567 D64 2.66063 0.00008 0.01253 0.00093 0.01343 2.67406 D65 -1.57124 -0.00003 0.00608 -0.00260 0.00359 -1.56765 D66 2.67361 -0.00004 0.01168 -0.00169 0.01010 2.68371 D67 0.59869 -0.00004 0.01255 -0.00109 0.01156 0.61025 D68 0.07313 0.00010 -0.01266 -0.00149 -0.01451 0.05862 D69 2.25838 -0.00009 -0.00417 0.00100 -0.00333 2.25504 D70 -2.02754 0.00007 -0.00800 0.00148 -0.00674 -2.03428 D71 -0.38867 -0.00003 0.00064 -0.00171 -0.00107 -0.38974 D72 1.65724 -0.00001 0.00082 -0.00163 -0.00081 1.65644 D73 -2.53710 -0.00009 0.00266 -0.00242 0.00024 -2.53686 D74 1.65247 0.00004 0.00161 0.00002 0.00162 1.65408 D75 -2.58481 0.00006 0.00179 0.00010 0.00188 -2.58293 D76 -0.49596 -0.00003 0.00363 -0.00069 0.00293 -0.49303 D77 -2.53997 -0.00002 -0.00140 -0.00280 -0.00419 -2.54416 D78 -0.49406 -0.00000 -0.00121 -0.00272 -0.00393 -0.49799 D79 1.59479 -0.00008 0.00062 -0.00351 -0.00288 1.59191 D80 0.68799 0.00008 0.00184 0.00065 0.00249 0.69048 D81 2.82840 0.00001 0.00535 0.00062 0.00598 2.83437 D82 -1.34631 0.00005 0.00554 0.00141 0.00694 -1.33937 D83 -1.36813 0.00001 0.00228 0.00058 0.00285 -1.36528 D84 0.77228 -0.00005 0.00578 0.00055 0.00634 0.77862 D85 2.88075 -0.00001 0.00597 0.00133 0.00730 2.88806 D86 2.82905 0.00003 0.00180 0.00082 0.00262 2.83167 D87 -1.31372 -0.00004 0.00530 0.00079 0.00610 -1.30762 D88 0.79475 0.00000 0.00550 0.00158 0.00707 0.80182 D89 -0.73608 0.00000 -0.00664 -0.00004 -0.00666 -0.74274 D90 1.29663 0.00015 -0.01301 0.00154 -0.01147 1.28516 D91 -2.87066 0.00006 -0.01242 0.00005 -0.01236 -2.88302 D92 -2.87299 -0.00004 -0.00924 -0.00053 -0.00976 -2.88276 D93 -0.84028 0.00011 -0.01561 0.00105 -0.01457 -0.85486 D94 1.27561 0.00002 -0.01502 -0.00044 -0.01547 1.26015 D95 1.30230 0.00001 -0.01022 -0.00006 -0.01025 1.29204 D96 -2.94818 0.00015 -0.01659 0.00152 -0.01506 -2.96324 D97 -0.83229 0.00007 -0.01600 0.00004 -0.01595 -0.84824 D98 -2.93542 -0.00028 0.03263 0.00679 0.04029 -2.89513 D99 0.21635 -0.00015 0.02171 0.00477 0.02717 0.24353 D100 -0.01568 -0.00009 0.00409 -0.00167 0.00242 -0.01326 D101 3.13609 0.00004 -0.00682 -0.00368 -0.01070 3.12540 D102 2.95259 0.00003 -0.02279 -0.00270 -0.02445 2.92814 D103 -0.20081 0.00021 -0.03415 -0.00314 -0.03640 -0.23721 D104 0.03441 0.00007 -0.00101 0.00244 0.00127 0.03568 D105 -3.11899 0.00025 -0.01237 0.00200 -0.01068 -3.12967 D106 -0.00837 0.00006 -0.00327 0.00076 -0.00237 -0.01074 D107 3.13757 0.00010 -0.00593 0.00051 -0.00544 3.13213 D108 3.12311 -0.00007 0.00757 0.00276 0.01066 3.13377 D109 -0.01414 -0.00003 0.00491 0.00251 0.00759 -0.00655 D110 0.01418 0.00000 -0.00061 -0.00047 -0.00118 0.01300 D111 -3.13029 -0.00005 0.00078 -0.00183 -0.00114 -3.13143 D112 -3.13178 -0.00004 0.00206 -0.00022 0.00190 -3.12988 D113 0.00694 -0.00009 0.00344 -0.00158 0.00194 0.00888 D114 0.00436 -0.00002 0.00360 0.00119 0.00472 0.00908 D115 -3.13875 -0.00011 0.00456 -0.00178 0.00290 -3.13585 D116 -3.13435 0.00003 0.00221 0.00255 0.00467 -3.12968 D117 0.00572 -0.00006 0.00317 -0.00041 0.00286 0.00857 D118 -0.02924 -0.00002 -0.00281 -0.00224 -0.00484 -0.03408 D119 3.12404 -0.00021 0.00845 -0.00182 0.00701 3.13105 D120 3.11387 0.00007 -0.00376 0.00072 -0.00303 3.11083 D121 -0.01603 -0.00011 0.00749 0.00113 0.00882 -0.00722 D122 -3.13685 -0.00039 0.03721 -0.00776 0.02938 -3.10748 D123 0.00614 -0.00053 0.04111 -0.01623 0.02482 0.03096 D124 0.00968 0.00011 -0.00195 0.00504 0.00308 0.01276 D125 -3.13051 -0.00003 0.00195 -0.00343 -0.00148 -3.13199 D126 3.13995 0.00029 -0.03622 0.00402 -0.03239 3.10756 D127 -0.02828 0.00043 -0.04681 0.00454 -0.04237 -0.07065 D128 -0.00643 -0.00018 0.00120 -0.00830 -0.00707 -0.01349 D129 3.10853 -0.00005 -0.00938 -0.00778 -0.01705 3.09149 D130 -0.00270 -0.00004 0.00508 -0.00063 0.00443 0.00173 D131 3.13914 -0.00001 -0.00006 -0.00148 -0.00155 3.13759 D132 3.13751 0.00010 0.00123 0.00774 0.00893 -3.13675 D133 -0.00383 0.00013 -0.00391 0.00688 0.00295 -0.00088 D134 -0.00769 0.00004 -0.00732 -0.00065 -0.00796 -0.01565 D135 3.13742 0.00008 -0.01255 -0.00202 -0.01456 3.12286 D136 3.13365 0.00001 -0.00214 0.00021 -0.00195 3.13170 D137 -0.00443 0.00004 -0.00738 -0.00116 -0.00855 -0.01297 D138 0.01093 -0.00011 0.00657 -0.00258 0.00401 0.01494 D139 -3.12963 -0.00001 0.00504 0.00186 0.00690 -3.12273 D140 -3.13418 -0.00015 0.01181 -0.00121 0.01061 -3.12357 D141 0.00844 -0.00004 0.01028 0.00322 0.01350 0.02194 D142 -0.00384 0.00018 -0.00356 0.00717 0.00357 -0.00027 D143 -3.11885 0.00006 0.00709 0.00675 0.01384 -3.10501 D144 3.13673 0.00008 -0.00204 0.00276 0.00070 3.13742 D145 0.02171 -0.00005 0.00860 0.00235 0.01096 0.03268 D146 -3.06671 -0.00011 -0.02007 -0.00730 -0.02718 -3.09389 D147 0.07919 0.00004 -0.03276 -0.00570 -0.03826 0.04093 D148 0.01013 -0.00002 -0.00462 -0.00317 -0.00783 0.00231 D149 -3.12716 0.00013 -0.01731 -0.00156 -0.01890 3.13713 D150 3.06984 -0.00009 0.01787 0.00766 0.02572 3.09556 D151 -0.06649 -0.00018 0.02353 0.00615 0.02981 -0.03668 D152 -0.00553 0.00010 0.00230 0.00490 0.00718 0.00165 D153 3.14133 -0.00000 0.00795 0.00338 0.01127 -3.13058 D154 -0.01077 0.00001 0.00131 0.00171 0.00307 -0.00770 D155 3.13885 0.00000 0.00178 0.00099 0.00277 -3.14157 D156 3.12660 -0.00014 0.01373 0.00013 0.01396 3.14056 D157 -0.00697 -0.00014 0.01420 -0.00060 0.01366 0.00669 D158 0.00641 -0.00007 0.00442 -0.00183 0.00259 0.00900 D159 -3.13228 -0.00005 0.00585 -0.00030 0.00553 -3.12675 D160 3.13992 -0.00007 0.00393 -0.00111 0.00287 -3.14039 D161 0.00124 -0.00005 0.00537 0.00042 0.00581 0.00705 D162 -0.00190 0.00014 -0.00674 0.00354 -0.00323 -0.00513 D163 -3.14092 0.00004 -0.00564 -0.00030 -0.00595 3.13632 D164 3.13678 0.00013 -0.00818 0.00201 -0.00618 3.13060 D165 -0.00224 0.00003 -0.00708 -0.00183 -0.00890 -0.01114 D166 0.00157 -0.00016 0.00338 -0.00518 -0.00179 -0.00022 D167 3.13787 -0.00006 -0.00230 -0.00366 -0.00591 3.13196 D168 3.14060 -0.00006 0.00229 -0.00136 0.00091 3.14151 D169 -0.00628 0.00004 -0.00339 0.00016 -0.00320 -0.00949 Item Value Threshold Converged? Maximum Force 0.003474 0.000450 NO RMS Force 0.000447 0.000300 NO Maximum Displacement 0.958128 0.001800 NO RMS Displacement 0.208279 0.001200 NO Predicted change in Energy=-1.236751D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C24H25OP Framework group C1[X(C24H25OP)] Deg. of freedom 147 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 -0.040074 0.026932 -0.104700 2 6 0 -1.259109 0.057201 -1.633648 3 6 0 -2.388848 0.471980 -0.695306 4 6 0 -3.672704 -0.407748 -0.576655 5 6 0 -4.882563 0.557248 -0.633789 6 6 0 -4.292455 1.912902 -0.207500 7 6 0 -2.929020 1.901587 -0.908511 8 1 0 -3.078583 2.064662 -1.985304 9 1 0 -2.221733 2.654467 -0.549545 10 1 0 -4.921625 2.767149 -0.478362 11 1 0 -4.147727 1.934449 0.880213 12 1 0 -5.263307 0.629949 -1.660539 13 1 0 -5.715460 0.230281 -0.003134 14 1 0 -3.653678 -0.914303 0.391535 15 1 0 -3.719291 -1.178948 -1.351405 16 8 0 -1.615260 0.419230 0.545444 17 1 0 -1.361230 -0.924963 -2.104792 18 1 0 -1.008561 0.798635 -2.395250 19 6 0 1.435479 0.483499 -1.234415 20 6 0 2.142052 1.686927 -1.095511 21 6 0 3.012498 2.133882 -2.095296 22 6 0 3.204242 1.378620 -3.251146 23 6 0 2.506272 0.177482 -3.408925 24 6 0 1.620422 -0.250662 -2.422277 25 1 0 1.080634 -1.183029 -2.570135 26 1 0 2.650117 -0.423966 -4.302450 27 1 0 3.886992 1.719919 -4.023953 28 1 0 3.540154 3.074609 -1.964588 29 1 0 2.013090 2.286728 -0.200682 30 6 0 0.168973 -1.787500 0.224002 31 6 0 1.335698 -2.489502 -0.122111 32 6 0 1.433503 -3.862749 0.107312 33 6 0 0.367980 -4.556673 0.683601 34 6 0 -0.788004 -3.864996 1.045894 35 6 0 -0.885289 -2.491246 0.817095 36 1 0 -1.770011 -1.953376 1.130652 37 1 0 -1.616197 -4.391600 1.510995 38 1 0 0.437447 -5.628474 0.846169 39 1 0 2.341480 -4.390425 -0.169864 40 1 0 2.173697 -1.971103 -0.575023 41 6 0 0.741977 0.802451 1.436310 42 6 0 2.074485 0.486841 1.758843 43 6 0 2.688551 0.980057 2.908799 44 6 0 1.982785 1.818829 3.772722 45 6 0 0.659593 2.145846 3.477115 46 6 0 0.045883 1.645987 2.326200 47 1 0 -0.984298 1.900742 2.113916 48 1 0 0.094273 2.793582 4.141584 49 1 0 2.462835 2.216147 4.662778 50 1 0 3.719722 0.712543 3.121859 51 1 0 2.650057 -0.163064 1.105443 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2036667 0.1687136 0.1622747 Standard basis: 6-31G(d) (6D, 7F) There are 444 symmetry adapted cartesian basis functions of A symmetry. There are 444 symmetry adapted basis functions of A symmetry. 444 basis functions, 852 primitive gaussians, 444 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2515.2855690625 Hartrees. NAtoms= 51 NActive= 51 NUniq= 51 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= 444 RedAO= T EigKep= 4.84D-04 NBF= 444 NBsUse= 444 1.00D-06 EigRej= -1.00D+00 NBFU= 444 Initial guess from the checkpoint file: "/scratch/webmo-5066/610391/Gau-1195.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.987861 0.151689 0.001051 0.033455 Ang= 17.87 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1346.13747933 A.U. after 15 cycles NFock= 15 Conv=0.44D-08 -V/T= 2.0083 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 -0.003784589 0.000674191 0.000685805 2 6 0.005775459 0.000228427 -0.002635985 3 6 0.000490860 -0.000399978 -0.002760882 4 6 0.000204368 -0.000382230 -0.000006787 5 6 -0.000763005 0.000907172 -0.000622983 6 6 -0.000355785 -0.000291640 -0.000774852 7 6 0.000239930 0.000268112 0.002010765 8 1 -0.000014067 0.000644188 0.000036948 9 1 0.000301107 0.000604158 -0.000398313 10 1 -0.000176482 0.000293784 0.000326765 11 1 0.000346522 0.000020685 -0.000065454 12 1 -0.000035007 0.000215389 0.000392640 13 1 0.000027809 -0.000485901 -0.000154663 14 1 -0.000716042 -0.000628262 -0.000940020 15 1 -0.000404436 -0.000375101 0.000103847 16 8 -0.000108459 -0.001492171 0.003235367 17 1 0.000205614 -0.000200607 0.000256187 18 1 -0.000856808 0.000078651 0.000423799 19 6 -0.000658534 -0.000055095 0.003972120 20 6 -0.000420247 -0.000799916 0.001155534 21 6 -0.000894312 -0.000601039 -0.000095521 22 6 0.000790726 -0.000217563 -0.000428255 23 6 0.000089892 0.000021078 -0.000936165 24 6 -0.001445828 0.000995003 -0.002060081 25 1 0.000096920 0.000925150 0.001064592 26 1 -0.000452426 -0.000006693 0.000290751 27 1 -0.000222965 0.000403875 0.000171150 28 1 -0.000053680 0.000500691 -0.000230635 29 1 -0.000133137 0.000598216 0.000613033 30 6 -0.003471603 0.003541761 0.000737519 31 6 0.000805734 -0.000830878 -0.000860745 32 6 0.001016327 -0.000471024 0.000840448 33 6 -0.000220917 0.000226429 0.000412981 34 6 -0.000561363 0.000859142 -0.000210136 35 6 0.001402198 -0.001223402 -0.002314688 36 1 0.001157367 0.000226903 0.001555000 37 1 0.000277067 -0.000464172 0.000238429 38 1 0.000093448 -0.000267422 -0.000678983 39 1 -0.000454544 0.000104526 -0.000333553 40 1 0.000339527 -0.000260365 0.000043896 41 6 0.007874822 0.000296242 -0.005095220 42 6 -0.001424838 -0.002862561 0.000889794 43 6 0.000498912 0.000218852 0.000918218 44 6 0.000226143 0.000205104 0.000530332 45 6 -0.000793395 0.000565773 -0.000303205 46 6 -0.004884427 -0.001074331 0.001867527 47 1 -0.000274494 -0.000390025 0.000065988 48 1 0.000405893 0.000382878 -0.000291655 49 1 0.000471214 -0.000293823 -0.000361655 50 1 0.000054812 -0.000069258 -0.000573710 51 1 0.000388720 0.000137075 0.000294711 ------------------------------------------------------------------- Cartesian Forces: Max 0.007874822 RMS 0.001392989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005144925 RMS 0.000806534 Search for a local minimum. Step number 11 out of a maximum of 306 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= -1.02D-03 DEPred=-1.24D-03 R= 8.27D-01 TightC=F SS= 1.41D+00 RLast= 1.15D+00 DXNew= 2.5244D+00 3.4512D+00 Trust test= 8.27D-01 RLast= 1.15D+00 DXMaxT set to 2.52D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00085 0.00374 0.00526 0.00547 0.00940 Eigenvalues --- 0.01223 0.01578 0.01833 0.01944 0.02038 Eigenvalues --- 0.02115 0.02156 0.02708 0.02825 0.02844 Eigenvalues --- 0.02849 0.02850 0.02854 0.02854 0.02855 Eigenvalues --- 0.02855 0.02856 0.02856 0.02856 0.02856 Eigenvalues --- 0.02857 0.02857 0.02857 0.02858 0.02858 Eigenvalues --- 0.02858 0.02859 0.02871 0.02887 0.02929 Eigenvalues --- 0.03038 0.03348 0.03854 0.04068 0.04160 Eigenvalues --- 0.04303 0.04422 0.05037 0.05236 0.05284 Eigenvalues --- 0.05407 0.05626 0.05770 0.06173 0.06624 Eigenvalues --- 0.06807 0.06916 0.07093 0.07373 0.07585 Eigenvalues --- 0.08651 0.09198 0.10228 0.11092 0.11901 Eigenvalues --- 0.12052 0.13755 0.15633 0.15954 0.15966 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16020 0.16037 Eigenvalues --- 0.16097 0.16133 0.16877 0.19401 0.20459 Eigenvalues --- 0.21048 0.21832 0.21984 0.22001 0.22002 Eigenvalues --- 0.22009 0.22028 0.22065 0.23000 0.23278 Eigenvalues --- 0.23388 0.23484 0.23954 0.26047 0.26522 Eigenvalues --- 0.27018 0.27124 0.27869 0.28599 0.29186 Eigenvalues --- 0.29408 0.30197 0.31234 0.31913 0.31938 Eigenvalues --- 0.31968 0.31998 0.32038 0.32105 0.32136 Eigenvalues --- 0.32250 0.32297 0.32515 0.32948 0.33239 Eigenvalues --- 0.33243 0.33246 0.33250 0.33255 0.33259 Eigenvalues --- 0.33261 0.33270 0.33462 0.33523 0.33587 Eigenvalues --- 0.33717 0.34265 0.40210 0.43426 0.50476 Eigenvalues --- 0.50524 0.50574 0.50852 0.51041 0.53723 Eigenvalues --- 0.56130 0.56365 0.56604 0.56701 0.56727 Eigenvalues --- 0.56753 0.56761 0.56783 0.56814 0.56902 Eigenvalues --- 0.57133 0.63258 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 RFO step: Lambda=-9.61124920D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.28090 1.43624 -1.48793 -0.50004 0.27083 Iteration 1 RMS(Cart)= 0.15398241 RMS(Int)= 0.00647729 Iteration 2 RMS(Cart)= 0.01146296 RMS(Int)= 0.00030374 Iteration 3 RMS(Cart)= 0.00006285 RMS(Int)= 0.00030222 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00030222 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.69568 -0.00271 0.00451 -0.00526 -0.00154 3.69414 R2 3.30448 0.00080 -0.00024 0.00436 0.00354 3.30802 R3 3.61623 0.00339 0.01156 0.00683 0.01838 3.63461 R4 3.50691 -0.00119 0.00123 -0.00246 -0.00124 3.50567 R5 3.57940 0.00172 -0.01405 0.00101 -0.01304 3.56635 R6 2.88382 -0.00136 0.00321 -0.00438 -0.00032 2.88350 R7 2.06755 0.00009 -0.00150 0.00025 -0.00125 2.06630 R8 2.06364 0.00055 -0.00153 0.00068 -0.00085 2.06280 R9 2.94960 -0.00055 -0.00057 -0.00100 -0.00159 2.94801 R10 2.91595 0.00136 -0.00434 0.00299 -0.00138 2.91457 R11 2.76487 -0.00265 0.00853 -0.00661 0.00280 2.76767 R12 2.92648 -0.00018 0.00194 -0.00057 0.00138 2.92786 R13 2.06521 0.00073 -0.00237 0.00122 -0.00116 2.06406 R14 2.06764 0.00054 -0.00139 0.00107 -0.00032 2.06732 R15 2.90781 0.00029 0.00007 0.00037 0.00046 2.90828 R16 2.07394 0.00039 -0.00094 0.00075 -0.00019 2.07375 R17 2.06867 0.00033 -0.00104 0.00063 -0.00042 2.06825 R18 2.89720 -0.00049 0.00075 -0.00042 0.00034 2.89755 R19 2.06919 0.00030 -0.00097 0.00057 -0.00040 2.06879 R20 2.07399 0.00026 -0.00059 0.00043 -0.00016 2.07384 R21 2.07736 0.00020 -0.00009 0.00034 0.00025 2.07761 R22 2.06658 0.00075 -0.00171 0.00136 -0.00036 2.06623 R23 2.65019 0.00008 -0.00275 -0.00048 -0.00319 2.64700 R24 2.66191 0.00092 0.00470 0.00058 0.00531 2.66722 R25 2.64360 0.00023 0.00171 0.00004 0.00176 2.64536 R26 2.05025 -0.00019 -0.00251 0.00007 -0.00244 2.04781 R27 2.63424 -0.00132 -0.00212 -0.00130 -0.00346 2.63078 R28 2.05318 0.00054 -0.00129 0.00096 -0.00033 2.05285 R29 2.64210 -0.00063 0.00160 -0.00039 0.00117 2.64327 R30 2.05265 0.00045 -0.00118 0.00079 -0.00039 2.05226 R31 2.63311 0.00025 -0.00382 0.00008 -0.00374 2.62937 R32 2.05348 0.00051 -0.00139 0.00089 -0.00050 2.05298 R33 2.05498 -0.00055 -0.00053 -0.00061 -0.00113 2.05384 R34 2.65495 -0.00077 0.00188 -0.00105 0.00083 2.65578 R35 2.64459 0.00189 -0.00276 0.00258 -0.00018 2.64442 R36 2.63751 0.00011 -0.00037 -0.00010 -0.00047 2.63704 R37 2.04938 -0.00041 0.00090 -0.00089 0.00002 2.04940 R38 2.63817 -0.00032 0.00007 -0.00060 -0.00053 2.63764 R39 2.05250 0.00055 -0.00136 0.00097 -0.00039 2.05211 R40 2.63613 -0.00020 -0.00047 -0.00039 -0.00087 2.63527 R41 2.05278 0.00041 -0.00098 0.00072 -0.00026 2.05252 R42 2.63818 -0.00023 -0.00029 -0.00039 -0.00068 2.63750 R43 2.05236 0.00057 -0.00145 0.00103 -0.00042 2.05195 R44 2.04436 0.00173 -0.00265 0.00248 -0.00016 2.04420 R45 2.65855 -0.00120 0.00096 -0.00254 -0.00158 2.65697 R46 2.66445 -0.00514 0.00575 -0.00701 -0.00127 2.66318 R47 2.63394 0.00040 -0.00218 0.00015 -0.00202 2.63192 R48 2.05328 -0.00042 0.00262 0.00098 0.00360 2.05688 R49 2.63751 0.00027 0.00010 0.00094 0.00104 2.63855 R50 2.05300 0.00044 -0.00155 0.00078 -0.00076 2.05224 R51 2.63558 -0.00066 0.00058 -0.00023 0.00035 2.63593 R52 2.05321 0.00040 -0.00115 0.00064 -0.00052 2.05269 R53 2.63960 0.00038 -0.00176 0.00016 -0.00161 2.63799 R54 2.05335 0.00048 -0.00134 0.00085 -0.00050 2.05285 R55 2.04513 -0.00005 0.00137 0.00035 0.00172 2.04685 A1 1.29294 -0.00033 0.00447 -0.00374 0.00159 1.29452 A2 1.58620 -0.00061 0.00058 0.01053 0.01112 1.59732 A3 1.79653 0.00194 0.00345 0.00628 0.01012 1.80665 A4 2.66177 -0.00017 -0.01900 -0.00370 -0.02368 2.63809 A5 2.60715 -0.00025 0.02771 0.00694 0.03433 2.64148 A6 1.82861 -0.00082 -0.02245 -0.00769 -0.03010 1.79851 A7 1.54838 -0.00004 0.00180 -0.00608 -0.00173 1.54665 A8 1.82449 0.00112 -0.00579 0.00339 -0.00216 1.82233 A9 1.63509 0.00097 -0.01019 0.00215 -0.00927 1.62581 A10 1.78206 -0.00214 0.02083 -0.00870 0.01266 1.79472 A11 1.55574 0.00040 -0.00278 0.00474 0.00092 1.55667 A12 1.96162 -0.00036 0.00465 -0.00172 0.00309 1.96471 A13 1.99625 0.00033 -0.00534 0.00296 -0.00198 1.99428 A14 2.02603 -0.00070 0.00312 -0.00606 -0.00258 2.02346 A15 1.99779 0.00050 -0.00507 0.00483 -0.00007 1.99773 A16 1.90771 -0.00009 0.00411 -0.00331 0.00061 1.90832 A17 2.09725 -0.00102 0.00491 -0.00679 -0.00185 2.09540 A18 2.01088 0.00002 -0.00458 0.00441 -0.00032 2.01056 A19 1.69130 0.00038 0.00351 -0.00176 0.00186 1.69317 A20 1.81805 0.00082 -0.00274 0.00263 -0.00005 1.81800 A21 1.92849 -0.00013 0.00328 -0.00068 0.00256 1.93105 A22 1.91311 -0.00012 -0.00429 0.00237 -0.00206 1.91105 A23 1.86355 -0.00079 0.00203 -0.00220 -0.00023 1.86331 A24 1.89048 -0.00011 0.00271 -0.00129 0.00145 1.89193 A25 1.95893 0.00021 0.00078 -0.00040 0.00039 1.95932 A26 1.91252 0.00073 -0.00537 0.00679 0.00143 1.91395 A27 1.96040 0.00035 0.00047 -0.00057 -0.00010 1.96030 A28 1.87690 -0.00037 -0.00068 -0.00208 -0.00278 1.87412 A29 1.81229 0.00060 -0.00243 0.00241 -0.00001 1.81229 A30 1.92498 0.00014 0.00000 0.00036 0.00036 1.92534 A31 1.96821 -0.00059 0.00213 -0.00203 0.00010 1.96832 A32 1.91120 -0.00031 0.00103 -0.00180 -0.00076 1.91044 A33 1.97722 0.00002 -0.00036 0.00119 0.00083 1.97805 A34 1.87004 0.00014 -0.00037 -0.00015 -0.00052 1.86952 A35 1.78020 0.00001 -0.00194 0.00072 -0.00120 1.77900 A36 1.98061 0.00017 0.00189 -0.00081 0.00108 1.98169 A37 1.92030 -0.00013 -0.00067 0.00058 -0.00012 1.92018 A38 1.98630 -0.00037 0.00293 -0.00223 0.00070 1.98700 A39 1.91350 0.00031 -0.00232 0.00161 -0.00072 1.91277 A40 1.88138 0.00002 -0.00013 0.00027 0.00015 1.88153 A41 1.82862 -0.00084 0.00183 -0.00268 -0.00092 1.82770 A42 1.89696 0.00033 -0.00241 0.00356 0.00116 1.89811 A43 1.94558 0.00044 0.00083 0.00019 0.00102 1.94660 A44 1.90265 0.00024 -0.00382 0.00244 -0.00135 1.90129 A45 2.00424 0.00013 0.00311 -0.00195 0.00116 2.00540 A46 1.88325 -0.00028 0.00010 -0.00114 -0.00104 1.88221 A47 1.74069 -0.00041 -0.00351 0.00272 -0.00214 1.73854 A48 2.13501 -0.00128 0.02707 -0.00227 0.02420 2.15921 A49 2.06544 0.00367 -0.02975 0.01294 -0.01691 2.04853 A50 2.05399 -0.00223 -0.00280 -0.00232 -0.00520 2.04879 A51 2.11398 0.00127 -0.00038 0.00175 0.00143 2.11541 A52 2.09001 -0.00008 -0.00028 0.00141 0.00105 2.09106 A53 2.07919 -0.00119 0.00073 -0.00316 -0.00251 2.07667 A54 2.10026 0.00022 0.00199 0.00000 0.00200 2.10227 A55 2.08614 -0.00002 -0.00209 0.00019 -0.00191 2.08424 A56 2.09678 -0.00020 0.00011 -0.00019 -0.00009 2.09668 A57 2.08331 -0.00039 -0.00037 -0.00065 -0.00105 2.08225 A58 2.10151 0.00010 0.00058 -0.00011 0.00049 2.10200 A59 2.09836 0.00029 -0.00022 0.00076 0.00056 2.09893 A60 2.09606 0.00017 -0.00211 0.00037 -0.00173 2.09433 A61 2.09695 -0.00022 0.00045 -0.00049 -0.00004 2.09691 A62 2.09017 0.00005 0.00165 0.00012 0.00176 2.09193 A63 2.11817 0.00096 0.00360 0.00096 0.00459 2.12277 A64 2.09019 -0.00002 -0.00249 0.00100 -0.00154 2.08865 A65 2.07459 -0.00093 -0.00122 -0.00185 -0.00314 2.07145 A66 2.13939 0.00375 0.00080 0.01004 0.01083 2.15022 A67 2.07358 -0.00329 -0.00368 -0.00825 -0.01193 2.06166 A68 2.07002 -0.00044 0.00256 -0.00145 0.00110 2.07111 A69 2.10520 0.00003 -0.00197 0.00033 -0.00165 2.10355 A70 2.10103 -0.00012 0.00183 -0.00037 0.00147 2.10250 A71 2.07695 0.00008 0.00013 0.00005 0.00018 2.07713 A72 2.09836 0.00052 -0.00037 0.00123 0.00085 2.09921 A73 2.08822 -0.00040 0.00096 -0.00128 -0.00033 2.08789 A74 2.09659 -0.00012 -0.00059 0.00008 -0.00052 2.09608 A75 2.08659 -0.00019 0.00093 -0.00091 0.00001 2.08660 A76 2.09833 0.00004 -0.00016 0.00021 0.00004 2.09837 A77 2.09827 0.00015 -0.00075 0.00071 -0.00005 2.09822 A78 2.09797 0.00008 0.00009 0.00027 0.00035 2.09832 A79 2.09754 -0.00001 -0.00014 0.00004 -0.00010 2.09744 A80 2.08767 -0.00008 0.00005 -0.00031 -0.00026 2.08741 A81 2.10807 0.00000 -0.00131 0.00056 -0.00077 2.10729 A82 2.08162 -0.00019 -0.00418 -0.00011 -0.00429 2.07732 A83 2.09292 0.00020 0.00531 -0.00021 0.00509 2.09801 A84 2.07800 -0.00032 -0.01307 -0.00574 -0.01879 2.05920 A85 2.15867 -0.00188 0.01776 -0.00156 0.01624 2.17491 A86 2.04556 0.00219 -0.00472 0.00785 0.00313 2.04869 A87 2.12592 -0.00142 0.00465 -0.00511 -0.00049 2.12543 A88 2.09215 0.00044 -0.00420 0.00022 -0.00399 2.08816 A89 2.06510 0.00098 -0.00044 0.00493 0.00447 2.06957 A90 2.09505 -0.00009 -0.00171 0.00006 -0.00165 2.09339 A91 2.08614 0.00036 -0.00123 0.00097 -0.00026 2.08588 A92 2.10197 -0.00026 0.00294 -0.00103 0.00192 2.10389 A93 2.08227 -0.00029 0.00031 0.00096 0.00126 2.08353 A94 2.09834 0.00036 -0.00043 0.00034 -0.00009 2.09825 A95 2.10257 -0.00007 0.00012 -0.00130 -0.00118 2.10139 A96 2.10316 -0.00025 0.00071 -0.00067 0.00002 2.10318 A97 2.09874 -0.00025 0.00222 -0.00086 0.00136 2.10010 A98 2.08128 0.00050 -0.00294 0.00154 -0.00139 2.07989 A99 2.11439 -0.00014 0.00081 -0.00307 -0.00228 2.11211 A100 2.07942 -0.00032 0.00074 0.00021 0.00096 2.08038 A101 2.08934 0.00047 -0.00158 0.00286 0.00130 2.09064 D1 0.04462 -0.00039 -0.01169 -0.01749 -0.02950 0.01512 D2 -2.01477 0.00027 -0.01479 -0.01265 -0.02771 -2.04248 D3 2.07983 0.00043 -0.02000 -0.00910 -0.02953 2.05031 D4 -2.62481 -0.00063 -0.04103 -0.02125 -0.06205 -2.68685 D5 1.59899 0.00003 -0.04413 -0.01642 -0.06026 1.53873 D6 -0.58959 0.00019 -0.04934 -0.01286 -0.06208 -0.65167 D7 1.82344 -0.00178 -0.03547 -0.02778 -0.06346 1.75998 D8 -0.23595 -0.00112 -0.03857 -0.02295 -0.06167 -0.29762 D9 -2.42453 -0.00096 -0.04378 -0.01939 -0.06349 -2.48802 D10 -0.88440 0.00026 -0.07204 0.00274 -0.06876 -0.95317 D11 -2.94379 0.00092 -0.07514 0.00758 -0.06698 -3.01077 D12 1.15081 0.00108 -0.08035 0.01113 -0.06880 1.08202 D13 -0.04721 0.00039 0.01257 0.01844 0.03124 -0.01598 D14 1.05631 -0.00137 -0.00716 0.02677 0.01898 1.07529 D15 -1.78427 -0.00180 0.00214 0.01070 0.01283 -1.77144 D16 2.71551 0.00046 -0.01947 0.02157 0.00115 2.71666 D17 2.02403 -0.00113 0.12124 -0.00320 0.11751 2.14154 D18 -0.85622 -0.00152 0.14967 -0.04017 0.10908 -0.74714 D19 0.99138 0.00054 0.13525 -0.00872 0.12678 1.11816 D20 -1.88887 0.00014 0.16368 -0.04570 0.11835 -1.77051 D21 -2.45088 0.00081 0.12451 0.00643 0.13083 -2.32006 D22 0.95206 0.00042 0.15294 -0.03055 0.12239 1.07445 D23 -0.64413 -0.00100 0.14253 -0.00159 0.14112 -0.50301 D24 2.75881 -0.00140 0.17097 -0.03856 0.13269 2.89150 D25 1.83221 0.00071 -0.17066 0.00325 -0.16769 1.66452 D26 -1.28798 -0.00013 -0.15201 -0.01556 -0.16788 -1.45586 D27 -3.11277 0.00065 -0.16865 -0.00064 -0.16952 3.00090 D28 0.05022 -0.00020 -0.15000 -0.01945 -0.16971 -0.11949 D29 0.18547 0.00054 -0.17083 -0.01053 -0.18179 0.00368 D30 -2.93472 -0.00030 -0.15218 -0.02934 -0.18198 -3.11670 D31 -1.50913 -0.00016 -0.16485 -0.01115 -0.17501 -1.68413 D32 1.65387 -0.00100 -0.14620 -0.02996 -0.17520 1.47867 D33 -2.58323 -0.00167 -0.10133 -0.03765 -0.13973 -2.72296 D34 0.60689 -0.00150 -0.10469 -0.05195 -0.15742 0.44947 D35 2.82033 -0.00096 -0.15787 -0.01825 -0.17566 2.64467 D36 -0.27274 -0.00080 -0.16124 -0.03255 -0.19335 -0.46609 D37 -0.85462 -0.00116 -0.13063 -0.01168 -0.14188 -0.99650 D38 2.33550 -0.00100 -0.13399 -0.02598 -0.15957 2.17592 D39 0.99063 -0.00005 -0.13597 -0.00877 -0.14482 0.84581 D40 -2.10244 0.00011 -0.13933 -0.02307 -0.16251 -2.26495 D41 -2.12115 0.00074 0.00498 0.02534 0.03045 -2.09070 D42 1.96446 0.00048 0.00907 0.02345 0.03271 1.99717 D43 -0.05166 0.00039 0.01367 0.02013 0.03414 -0.01752 D44 -0.12041 0.00040 0.00940 0.02466 0.03390 -0.08651 D45 -2.31799 0.00014 0.01350 0.02276 0.03616 -2.28183 D46 1.94908 0.00005 0.01809 0.01944 0.03759 1.98667 D47 2.12822 0.00007 0.01352 0.01864 0.03221 2.16043 D48 -0.06936 -0.00018 0.01761 0.01674 0.03448 -0.03489 D49 -2.08548 -0.00027 0.02221 0.01342 0.03591 -2.04957 D50 -2.34715 -0.00016 0.00234 -0.00719 -0.00469 -2.35185 D51 1.87768 -0.00054 0.00616 -0.01331 -0.00699 1.87069 D52 -0.19182 -0.00014 0.00480 -0.00968 -0.00473 -0.19654 D53 -0.06233 -0.00018 -0.00278 -0.00398 -0.00674 -0.06907 D54 -2.12068 -0.00056 0.00105 -0.01010 -0.00904 -2.12972 D55 2.09301 -0.00015 -0.00031 -0.00646 -0.00678 2.08623 D56 1.99090 0.00008 -0.00772 -0.00007 -0.00795 1.98294 D57 -0.06745 -0.00030 -0.00390 -0.00619 -0.01025 -0.07770 D58 -2.13695 0.00010 -0.00526 -0.00256 -0.00799 -2.14494 D59 2.83075 -0.00040 0.00520 -0.00119 0.00400 2.83476 D60 0.79892 -0.00041 0.00978 -0.00428 0.00550 0.80442 D61 -1.27454 -0.00054 0.01069 -0.00525 0.00543 -1.26911 D62 0.49616 0.00024 0.00465 0.00219 0.00683 0.50298 D63 -1.53567 0.00023 0.00923 -0.00090 0.00832 -1.52735 D64 2.67406 0.00010 0.01014 -0.00187 0.00825 2.68231 D65 -1.56765 0.00000 0.00440 0.00043 0.00486 -1.56279 D66 2.68371 -0.00000 0.00898 -0.00266 0.00635 2.69006 D67 0.61025 -0.00013 0.00989 -0.00363 0.00628 0.61653 D68 0.05862 -0.00051 -0.01545 -0.02298 -0.03878 0.01984 D69 2.25504 -0.00152 -0.00665 -0.03201 -0.03880 2.21624 D70 -2.03428 -0.00067 -0.01055 -0.02787 -0.03861 -2.07289 D71 -0.38974 0.00002 0.00035 0.00387 0.00422 -0.38552 D72 1.65644 0.00005 0.00024 0.00326 0.00350 1.65993 D73 -2.53686 -0.00007 0.00119 0.00197 0.00315 -2.53371 D74 1.65408 -0.00016 0.00189 0.00467 0.00654 1.66063 D75 -2.58293 -0.00013 0.00178 0.00405 0.00582 -2.57710 D76 -0.49303 -0.00026 0.00273 0.00276 0.00548 -0.48756 D77 -2.54416 0.00008 -0.00231 0.00625 0.00395 -2.54022 D78 -0.49799 0.00011 -0.00242 0.00564 0.00323 -0.49476 D79 1.59191 -0.00001 -0.00147 0.00435 0.00288 1.59479 D80 0.69048 0.00050 0.00096 -0.00136 -0.00041 0.69007 D81 2.83437 0.00014 0.00426 -0.00402 0.00023 2.83461 D82 -1.33937 0.00019 0.00490 -0.00381 0.00108 -1.33829 D83 -1.36528 0.00016 0.00176 -0.00222 -0.00047 -1.36575 D84 0.77862 -0.00019 0.00506 -0.00489 0.00017 0.77879 D85 2.88806 -0.00014 0.00570 -0.00468 0.00102 2.88908 D86 2.83167 0.00019 0.00174 -0.00155 0.00019 2.83185 D87 -1.30762 -0.00017 0.00504 -0.00422 0.00083 -1.30680 D88 0.80182 -0.00012 0.00568 -0.00401 0.00167 0.80349 D89 -0.74274 0.00013 -0.00515 0.00110 -0.00403 -0.74677 D90 1.28516 0.00019 -0.00876 0.00496 -0.00380 1.28137 D91 -2.88302 0.00009 -0.00935 0.00398 -0.00537 -2.88839 D92 -2.88276 0.00011 -0.00774 0.00280 -0.00493 -2.88769 D93 -0.85486 0.00018 -0.01135 0.00666 -0.00469 -0.85955 D94 1.26015 0.00008 -0.01194 0.00568 -0.00627 1.25388 D95 1.29204 0.00012 -0.00789 0.00280 -0.00507 1.28697 D96 -2.96324 0.00018 -0.01150 0.00666 -0.00484 -2.96808 D97 -0.84824 0.00008 -0.01209 0.00568 -0.00641 -0.85465 D98 -2.89513 -0.00149 0.03205 -0.03550 -0.00262 -2.89775 D99 0.24353 -0.00128 0.02230 -0.03277 -0.00984 0.23369 D100 -0.01326 -0.00027 0.00073 0.00342 0.00415 -0.00911 D101 3.12540 -0.00005 -0.00902 0.00614 -0.00306 3.12233 D102 2.92814 0.00075 -0.02204 0.03062 0.00961 2.93774 D103 -0.23721 0.00101 -0.03104 0.03590 0.00573 -0.23148 D104 0.03568 0.00029 0.00175 -0.00449 -0.00290 0.03277 D105 -3.12967 0.00054 -0.00725 0.00079 -0.00678 -3.13645 D106 -0.01074 0.00011 -0.00132 -0.00013 -0.00132 -0.01206 D107 3.13213 0.00014 -0.00365 0.00063 -0.00305 3.12908 D108 3.13377 -0.00011 0.00836 -0.00284 0.00583 3.13960 D109 -0.00655 -0.00007 0.00603 -0.00208 0.00410 -0.00244 D110 0.01300 0.00006 -0.00044 -0.00219 -0.00274 0.01026 D111 -3.13143 -0.00012 -0.00052 -0.00219 -0.00280 -3.13423 D112 -3.12988 0.00003 0.00190 -0.00296 -0.00100 -3.13088 D113 0.00888 -0.00015 0.00182 -0.00296 -0.00107 0.00781 D114 0.00908 -0.00005 0.00282 0.00113 0.00388 0.01296 D115 -3.13585 -0.00027 0.00185 -0.00063 0.00133 -3.13452 D116 -3.12968 0.00013 0.00291 0.00113 0.00394 -3.12574 D117 0.00857 -0.00009 0.00193 -0.00062 0.00139 0.00997 D118 -0.03408 -0.00016 -0.00354 0.00224 -0.00110 -0.03519 D119 3.13105 -0.00043 0.00539 -0.00303 0.00272 3.13377 D120 3.11083 0.00005 -0.00257 0.00399 0.00144 3.11228 D121 -0.00722 -0.00022 0.00636 -0.00128 0.00526 -0.00195 D122 -3.10748 -0.00067 0.02118 -0.01588 0.00553 -3.10194 D123 0.03096 -0.00049 0.01882 -0.01466 0.00434 0.03530 D124 0.01276 0.00014 0.00278 0.00281 0.00558 0.01833 D125 -3.13199 0.00032 0.00042 0.00402 0.00438 -3.12761 D126 3.10756 0.00068 -0.02327 0.01580 -0.00729 3.10027 D127 -0.07065 0.00102 -0.02981 0.02312 -0.00651 -0.07715 D128 -0.01349 -0.00018 -0.00520 -0.00239 -0.00760 -0.02110 D129 3.09149 0.00016 -0.01173 0.00493 -0.00682 3.08467 D130 0.00173 -0.00010 0.00265 -0.00349 -0.00080 0.00093 D131 3.13759 0.00014 -0.00184 0.00201 0.00017 3.13776 D132 -3.13675 -0.00028 0.00498 -0.00469 0.00038 -3.13637 D133 -0.00088 -0.00003 0.00049 0.00082 0.00134 0.00046 D134 -0.01565 0.00009 -0.00570 0.00366 -0.00205 -0.01771 D135 3.12286 0.00032 -0.01081 0.00767 -0.00317 3.11970 D136 3.13170 -0.00015 -0.00118 -0.00186 -0.00302 3.12868 D137 -0.01297 0.00008 -0.00629 0.00214 -0.00413 -0.01711 D138 0.01494 -0.00014 0.00331 -0.00325 0.00005 0.01499 D139 -3.12273 -0.00007 0.00487 -0.00257 0.00233 -3.12040 D140 -3.12357 -0.00037 0.00843 -0.00725 0.00116 -3.12242 D141 0.02194 -0.00030 0.00999 -0.00657 0.00344 0.02538 D142 -0.00027 0.00018 0.00219 0.00265 0.00486 0.00459 D143 -3.10501 -0.00015 0.00888 -0.00472 0.00426 -3.10075 D144 3.13742 0.00012 0.00064 0.00197 0.00259 3.14001 D145 0.03268 -0.00022 0.00733 -0.00540 0.00199 0.03467 D146 -3.09389 0.00014 -0.01408 -0.00646 -0.02013 -3.11402 D147 0.04093 0.00013 -0.02214 0.00026 -0.02151 0.01942 D148 0.00231 -0.00012 -0.00993 0.00668 -0.00331 -0.00101 D149 3.13713 -0.00013 -0.01800 0.01341 -0.00469 3.13243 D150 3.09556 0.00011 0.01163 0.01080 0.02280 3.11836 D151 -0.03668 -0.00001 0.01293 0.01142 0.02464 -0.01204 D152 0.00165 0.00033 0.00871 -0.00290 0.00578 0.00743 D153 -3.13058 0.00022 0.01001 -0.00229 0.00762 -3.12296 D154 -0.00770 -0.00005 0.00423 -0.00342 0.00090 -0.00680 D155 -3.14157 -0.00017 0.00378 -0.00420 -0.00040 3.14121 D156 3.14056 -0.00004 0.01216 -0.01003 0.00230 -3.14032 D157 0.00669 -0.00016 0.01170 -0.01081 0.00100 0.00769 D158 0.00900 0.00002 0.00297 -0.00377 -0.00081 0.00818 D159 -3.12675 -0.00020 0.00413 -0.00420 -0.00010 -3.12685 D160 -3.14039 0.00015 0.00341 -0.00298 0.00050 -3.13990 D161 0.00705 -0.00007 0.00456 -0.00340 0.00121 0.00826 D162 -0.00513 0.00019 -0.00418 0.00750 0.00329 -0.00184 D163 3.13632 -0.00003 -0.00540 0.00333 -0.00206 3.13426 D164 3.13060 0.00041 -0.00534 0.00793 0.00258 3.13318 D165 -0.01114 0.00018 -0.00656 0.00376 -0.00277 -0.01390 D166 -0.00022 -0.00037 -0.00181 -0.00413 -0.00589 -0.00612 D167 3.13196 -0.00026 -0.00312 -0.00476 -0.00775 3.12421 D168 3.14151 -0.00015 -0.00059 0.00000 -0.00061 3.14090 D169 -0.00949 -0.00004 -0.00190 -0.00063 -0.00247 -0.01195 Item Value Threshold Converged? Maximum Force 0.005145 0.000450 NO RMS Force 0.000807 0.000300 NO Maximum Displacement 0.711970 0.001800 NO RMS Displacement 0.155877 0.001200 NO Predicted change in Energy=-4.276141D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C24H25OP Framework group C1[X(C24H25OP)] Deg. of freedom 147 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 -0.028056 0.041255 -0.121550 2 6 0 -1.218779 0.042922 -1.671916 3 6 0 -2.348014 0.545025 -0.776906 4 6 0 -3.648337 -0.300712 -0.610927 5 6 0 -4.839681 0.681117 -0.742138 6 6 0 -4.225350 2.052011 -0.407849 7 6 0 -2.859302 1.964116 -1.098678 8 1 0 -3.002816 2.050188 -2.185291 9 1 0 -2.139390 2.728682 -0.794228 10 1 0 -4.835931 2.897628 -0.740444 11 1 0 -4.084077 2.146052 0.676376 12 1 0 -5.214183 0.690040 -1.773598 13 1 0 -5.681798 0.414270 -0.095999 14 1 0 -3.645980 -0.744390 0.387151 15 1 0 -3.704353 -1.120707 -1.332908 16 8 0 -1.586399 0.571807 0.473793 17 1 0 -1.354100 -0.954858 -2.098211 18 1 0 -0.925621 0.736824 -2.461927 19 6 0 1.517127 0.270206 -1.243728 20 6 0 2.419758 1.333735 -1.116392 21 6 0 3.351984 1.618054 -2.121246 22 6 0 3.411336 0.834873 -3.270674 23 6 0 2.520586 -0.233495 -3.417911 24 6 0 1.577782 -0.494537 -2.428476 25 1 0 0.891321 -1.325492 -2.568192 26 1 0 2.559239 -0.857550 -4.306338 27 1 0 4.139204 1.051505 -4.047008 28 1 0 4.030693 2.457178 -1.997487 29 1 0 2.395554 1.957733 -0.230756 30 6 0 0.026714 -1.743642 0.381067 31 6 0 1.036172 -2.629192 -0.033512 32 6 0 0.997217 -3.973208 0.339869 33 6 0 -0.047974 -4.453989 1.130197 34 6 0 -1.042781 -3.577539 1.562502 35 6 0 -1.003330 -2.232355 1.192481 36 1 0 -1.753944 -1.544898 1.558745 37 1 0 -1.849817 -3.936649 2.194000 38 1 0 -0.088386 -5.504428 1.403432 39 1 0 1.782970 -4.645466 0.008349 40 1 0 1.855153 -2.278668 -0.652005 41 6 0 0.778119 0.914388 1.344523 42 6 0 1.996860 0.405442 1.826706 43 6 0 2.643780 0.968155 2.924251 44 6 0 2.086078 2.072796 3.570992 45 6 0 0.876570 2.595241 3.112933 46 6 0 0.227454 2.023613 2.017208 47 1 0 -0.719307 2.428618 1.681315 48 1 0 0.425435 3.450060 3.608775 49 1 0 2.593669 2.523712 4.418895 50 1 0 3.583817 0.545098 3.265935 51 1 0 2.450746 -0.455906 1.340084 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2056161 0.1679150 0.1618312 Standard basis: 6-31G(d) (6D, 7F) There are 444 symmetry adapted cartesian basis functions of A symmetry. There are 444 symmetry adapted basis functions of A symmetry. 444 basis functions, 852 primitive gaussians, 444 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2515.6468451589 Hartrees. NAtoms= 51 NActive= 51 NUniq= 51 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= 444 RedAO= T EigKep= 4.81D-04 NBF= 444 NBsUse= 444 1.00D-06 EigRej= -1.00D+00 NBFU= 444 Initial guess from the checkpoint file: "/scratch/webmo-5066/610391/Gau-1195.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.998075 0.049706 0.006350 0.036544 Ang= 7.11 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1346.13784938 A.U. after 14 cycles NFock= 14 Conv=0.84D-08 -V/T= 2.0083 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 -0.004168294 0.001887046 0.001680387 2 6 0.006151649 -0.001224089 -0.003881755 3 6 0.001671178 0.000760516 -0.003933202 4 6 0.000305605 -0.000636869 0.000260747 5 6 -0.000895232 0.001103970 -0.000698417 6 6 -0.000489878 -0.000349145 -0.001053523 7 6 0.000553976 0.000131130 0.002420379 8 1 -0.000097172 0.000609180 0.000038738 9 1 0.000293533 0.000652943 -0.000598929 10 1 -0.000156869 0.000326779 0.000520358 11 1 0.000306283 0.000033121 -0.000122362 12 1 -0.000095702 0.000184277 0.000479999 13 1 0.000133381 -0.000548025 -0.000245190 14 1 -0.000926188 -0.000639592 -0.001272082 15 1 -0.000561514 -0.000340613 0.000309502 16 8 0.000289345 0.000426805 0.003759427 17 1 -0.000025396 -0.000263051 0.000485645 18 1 -0.000829065 0.000538284 0.000434133 19 6 -0.001334755 -0.001735839 0.006821172 20 6 -0.000160759 0.000002967 0.001085977 21 6 -0.000198481 -0.000520911 -0.000629107 22 6 0.000150882 -0.000725011 -0.000074773 23 6 -0.000572813 0.000934003 -0.001161592 24 6 -0.000836079 0.000217515 -0.003373550 25 1 0.000058179 0.001101002 0.001164930 26 1 -0.000559866 -0.000078414 0.000419820 27 1 -0.000355283 0.000503446 0.000173858 28 1 -0.000055504 0.000608369 -0.000332429 29 1 0.000099873 0.000994745 0.000479061 30 6 -0.003852169 0.003359326 0.000706518 31 6 0.000928767 -0.000165686 -0.000042300 32 6 0.000873680 -0.000633538 0.000549659 33 6 -0.000456746 0.000071057 0.000527104 34 6 -0.000082548 0.000764573 -0.000301279 35 6 0.001039730 -0.001453599 -0.002624203 36 1 0.001400614 -0.000084539 0.001913316 37 1 0.000442894 -0.000600957 0.000141922 38 1 -0.000017129 -0.000320884 -0.000822226 39 1 -0.000696545 0.000055400 -0.000241577 40 1 0.000689794 -0.000173590 -0.000457005 41 6 0.007788971 -0.000905474 -0.006489648 42 6 -0.002376732 -0.002917731 0.001235677 43 6 0.001141379 0.000641714 0.000645526 44 6 -0.000205343 0.000427714 0.000406777 45 6 -0.000350771 0.000456803 -0.000437205 46 6 -0.006460104 -0.002760803 0.003579428 47 1 0.000135427 -0.000614688 0.000267448 48 1 0.000496133 0.000557462 -0.000507984 49 1 0.000612574 -0.000235778 -0.000455521 50 1 0.000188262 -0.000078313 -0.000912080 51 1 0.001064828 0.000656992 0.000160432 ------------------------------------------------------------------- Cartesian Forces: Max 0.007788971 RMS 0.001696728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006273248 RMS 0.001012152 Search for a local minimum. Step number 12 out of a maximum of 306 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -3.70D-04 DEPred=-4.28D-04 R= 8.65D-01 TightC=F SS= 1.41D+00 RLast= 7.99D-01 DXNew= 4.2455D+00 2.3975D+00 Trust test= 8.65D-01 RLast= 7.99D-01 DXMaxT set to 2.52D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00154 0.00377 0.00530 0.00555 0.00927 Eigenvalues --- 0.01153 0.01604 0.01725 0.01889 0.02034 Eigenvalues --- 0.02155 0.02187 0.02695 0.02790 0.02840 Eigenvalues --- 0.02849 0.02849 0.02853 0.02854 0.02855 Eigenvalues --- 0.02855 0.02856 0.02856 0.02856 0.02856 Eigenvalues --- 0.02857 0.02857 0.02857 0.02858 0.02858 Eigenvalues --- 0.02859 0.02859 0.02869 0.02896 0.02930 Eigenvalues --- 0.03015 0.03321 0.03844 0.04067 0.04159 Eigenvalues --- 0.04300 0.04420 0.05021 0.05092 0.05255 Eigenvalues --- 0.05384 0.05622 0.05755 0.06177 0.06536 Eigenvalues --- 0.06617 0.06907 0.07079 0.07388 0.07427 Eigenvalues --- 0.08650 0.09194 0.10256 0.11093 0.11945 Eigenvalues --- 0.12129 0.13702 0.15560 0.15939 0.15981 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16005 0.16018 0.16049 Eigenvalues --- 0.16098 0.16153 0.16626 0.19415 0.20445 Eigenvalues --- 0.21054 0.21914 0.21962 0.22001 0.22003 Eigenvalues --- 0.22008 0.22028 0.22067 0.22626 0.23101 Eigenvalues --- 0.23340 0.23474 0.23973 0.25483 0.26296 Eigenvalues --- 0.26898 0.27029 0.27867 0.28094 0.29178 Eigenvalues --- 0.29371 0.30473 0.30883 0.31913 0.31935 Eigenvalues --- 0.31967 0.31996 0.32037 0.32107 0.32136 Eigenvalues --- 0.32232 0.32299 0.32385 0.33005 0.33239 Eigenvalues --- 0.33243 0.33246 0.33250 0.33255 0.33259 Eigenvalues --- 0.33261 0.33270 0.33451 0.33548 0.33584 Eigenvalues --- 0.33685 0.33956 0.36539 0.44333 0.50432 Eigenvalues --- 0.50530 0.50564 0.50862 0.50890 0.53742 Eigenvalues --- 0.55940 0.56443 0.56617 0.56710 0.56727 Eigenvalues --- 0.56752 0.56758 0.56785 0.56836 0.56913 Eigenvalues --- 0.57067 0.60589 RFO step: Lambda=-1.87592694D-03 EMin= 1.54255835D-03 Quartic linear search produced a step of -0.21860. Iteration 1 RMS(Cart)= 0.05221065 RMS(Int)= 0.00058308 Iteration 2 RMS(Cart)= 0.00149593 RMS(Int)= 0.00007736 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00007736 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.69414 -0.00377 0.00034 -0.00976 -0.00941 3.68473 R2 3.30802 0.00064 -0.00077 0.01121 0.01042 3.31844 R3 3.63461 0.00328 -0.00402 0.01152 0.00750 3.64211 R4 3.50567 -0.00059 0.00027 -0.00477 -0.00450 3.50118 R5 3.56635 0.00112 0.00285 0.00929 0.01215 3.57850 R6 2.88350 -0.00076 0.00007 -0.00562 -0.00554 2.87796 R7 2.06630 0.00033 0.00027 -0.00012 0.00015 2.06645 R8 2.06280 0.00089 0.00019 0.00111 0.00129 2.06409 R9 2.94801 -0.00043 0.00035 -0.00083 -0.00048 2.94753 R10 2.91457 0.00130 0.00030 0.00250 0.00281 2.91738 R11 2.76767 -0.00377 -0.00061 -0.00944 -0.01007 2.75761 R12 2.92786 -0.00035 -0.00030 -0.00022 -0.00053 2.92733 R13 2.06406 0.00094 0.00025 0.00100 0.00125 2.06531 R14 2.06732 0.00073 0.00007 0.00124 0.00131 2.06862 R15 2.90828 0.00035 -0.00010 0.00076 0.00066 2.90894 R16 2.07375 0.00049 0.00004 0.00063 0.00067 2.07441 R17 2.06825 0.00047 0.00009 0.00041 0.00050 2.06875 R18 2.89755 -0.00062 -0.00007 -0.00000 -0.00008 2.89747 R19 2.06879 0.00044 0.00009 0.00041 0.00050 2.06929 R20 2.07384 0.00028 0.00003 0.00005 0.00008 2.07392 R21 2.07761 0.00024 -0.00005 0.00018 0.00012 2.07773 R22 2.06623 0.00091 0.00008 0.00127 0.00135 2.06758 R23 2.64700 0.00132 0.00070 -0.00123 -0.00048 2.64652 R24 2.66722 0.00047 -0.00116 0.00074 -0.00037 2.66684 R25 2.64536 0.00013 -0.00038 -0.00089 -0.00128 2.64408 R26 2.04781 0.00011 0.00053 -0.00023 0.00031 2.04812 R27 2.63078 -0.00061 0.00076 -0.00220 -0.00150 2.62928 R28 2.05285 0.00068 0.00007 0.00071 0.00079 2.05363 R29 2.64327 -0.00085 -0.00026 -0.00163 -0.00194 2.64133 R30 2.05226 0.00061 0.00009 0.00050 0.00058 2.05284 R31 2.62937 0.00138 0.00082 0.00011 0.00093 2.63030 R32 2.05298 0.00069 0.00011 0.00055 0.00066 2.05364 R33 2.05384 -0.00051 0.00025 -0.00258 -0.00233 2.05151 R34 2.65578 -0.00118 -0.00018 -0.00200 -0.00215 2.65362 R35 2.64442 0.00277 0.00004 0.00381 0.00388 2.64829 R36 2.63704 0.00057 0.00010 -0.00083 -0.00073 2.63631 R37 2.04940 -0.00055 -0.00000 -0.00054 -0.00054 2.04885 R38 2.63764 -0.00009 0.00012 -0.00126 -0.00117 2.63647 R39 2.05211 0.00073 0.00009 0.00068 0.00077 2.05288 R40 2.63527 0.00030 0.00019 -0.00086 -0.00069 2.63457 R41 2.05252 0.00053 0.00006 0.00045 0.00050 2.05302 R42 2.63750 0.00006 0.00015 -0.00126 -0.00111 2.63639 R43 2.05195 0.00075 0.00009 0.00077 0.00086 2.05281 R44 2.04420 0.00189 0.00004 0.00257 0.00260 2.04680 R45 2.65697 -0.00067 0.00035 -0.00265 -0.00230 2.65467 R46 2.66318 -0.00627 0.00028 -0.00872 -0.00844 2.65474 R47 2.63192 0.00145 0.00044 0.00016 0.00060 2.63252 R48 2.05688 -0.00124 -0.00079 0.00078 -0.00001 2.05688 R49 2.63855 0.00016 -0.00023 0.00044 0.00022 2.63876 R50 2.05224 0.00069 0.00017 0.00046 0.00062 2.05286 R51 2.63593 -0.00047 -0.00008 -0.00057 -0.00066 2.63528 R52 2.05269 0.00056 0.00011 0.00034 0.00045 2.05315 R53 2.63799 0.00103 0.00035 -0.00083 -0.00048 2.63751 R54 2.05285 0.00064 0.00011 0.00058 0.00069 2.05354 R55 2.04685 0.00029 -0.00038 0.00063 0.00025 2.04711 A1 1.29452 -0.00013 -0.00035 -0.00469 -0.00506 1.28946 A2 1.59732 -0.00094 -0.00243 0.01486 0.01241 1.60973 A3 1.80665 0.00253 -0.00221 0.00898 0.00666 1.81332 A4 2.63809 -0.00083 0.00518 -0.00531 -0.00038 2.63771 A5 2.64148 -0.00051 -0.00750 0.00801 0.00047 2.64195 A6 1.79851 0.00017 0.00658 -0.00980 -0.00329 1.79521 A7 1.54665 -0.00105 0.00038 -0.00985 -0.00958 1.53707 A8 1.82233 0.00041 0.00047 0.00579 0.00622 1.82855 A9 1.62581 0.00181 0.00203 0.00272 0.00477 1.63058 A10 1.79472 -0.00216 -0.00277 -0.01235 -0.01519 1.77952 A11 1.55667 0.00016 -0.00020 0.00628 0.00604 1.56270 A12 1.96471 -0.00033 -0.00067 0.00165 0.00099 1.96570 A13 1.99428 0.00044 0.00043 0.00217 0.00255 1.99683 A14 2.02346 -0.00027 0.00056 -0.00944 -0.00886 2.01460 A15 1.99773 0.00021 0.00002 0.00840 0.00838 2.00611 A16 1.90832 -0.00014 -0.00013 -0.00654 -0.00666 1.90166 A17 2.09540 -0.00124 0.00040 -0.00988 -0.00950 2.08590 A18 2.01056 0.00012 0.00007 0.00722 0.00734 2.01789 A19 1.69317 0.00046 -0.00041 -0.00114 -0.00159 1.69158 A20 1.81800 0.00091 0.00001 0.00277 0.00279 1.82079 A21 1.93105 -0.00004 -0.00056 0.00024 -0.00033 1.93072 A22 1.91105 -0.00025 0.00045 0.00097 0.00142 1.91247 A23 1.86331 -0.00088 0.00005 -0.00224 -0.00220 1.86111 A24 1.89193 -0.00026 -0.00032 -0.00275 -0.00305 1.88887 A25 1.95932 0.00028 -0.00009 0.00047 0.00038 1.95970 A26 1.91395 0.00088 -0.00031 0.00959 0.00928 1.92323 A27 1.96030 0.00037 0.00002 -0.00156 -0.00154 1.95877 A28 1.87412 -0.00037 0.00061 -0.00319 -0.00259 1.87153 A29 1.81229 0.00062 0.00000 0.00310 0.00309 1.81538 A30 1.92534 0.00013 -0.00008 -0.00055 -0.00063 1.92472 A31 1.96832 -0.00062 -0.00002 -0.00143 -0.00145 1.96687 A32 1.91044 -0.00029 0.00017 -0.00245 -0.00227 1.90816 A33 1.97805 -0.00001 -0.00018 0.00203 0.00185 1.97989 A34 1.86952 0.00017 0.00011 -0.00076 -0.00065 1.86887 A35 1.77900 0.00008 0.00026 0.00100 0.00127 1.78027 A36 1.98169 0.00011 -0.00024 -0.00123 -0.00147 1.98022 A37 1.92018 -0.00012 0.00003 0.00192 0.00194 1.92212 A38 1.98700 -0.00040 -0.00015 -0.00201 -0.00216 1.98484 A39 1.91277 0.00027 0.00016 0.00010 0.00025 1.91303 A40 1.88153 0.00007 -0.00003 0.00036 0.00033 1.88186 A41 1.82770 -0.00094 0.00020 -0.00320 -0.00301 1.82469 A42 1.89811 0.00029 -0.00025 0.00583 0.00558 1.90369 A43 1.94660 0.00041 -0.00022 -0.00155 -0.00178 1.94482 A44 1.90129 0.00030 0.00030 0.00357 0.00387 1.90517 A45 2.00540 0.00023 -0.00025 -0.00268 -0.00294 2.00246 A46 1.88221 -0.00027 0.00023 -0.00131 -0.00108 1.88113 A47 1.73854 -0.00046 0.00047 0.00049 0.00089 1.73943 A48 2.15921 -0.00274 -0.00529 -0.00555 -0.01137 2.14784 A49 2.04853 0.00546 0.00370 0.02090 0.02427 2.07280 A50 2.04879 -0.00249 0.00114 -0.00425 -0.00332 2.04547 A51 2.11541 0.00153 -0.00031 0.00280 0.00260 2.11802 A52 2.09106 0.00002 -0.00023 0.00212 0.00182 2.09288 A53 2.07667 -0.00155 0.00055 -0.00487 -0.00439 2.07228 A54 2.10227 0.00011 -0.00044 0.00059 0.00017 2.10243 A55 2.08424 0.00003 0.00042 -0.00040 0.00001 2.08424 A56 2.09668 -0.00014 0.00002 -0.00019 -0.00018 2.09651 A57 2.08225 -0.00047 0.00023 -0.00141 -0.00122 2.08103 A58 2.10200 0.00017 -0.00011 -0.00000 -0.00009 2.10191 A59 2.09893 0.00030 -0.00012 0.00141 0.00131 2.10023 A60 2.09433 0.00036 0.00038 0.00043 0.00083 2.09516 A61 2.09691 -0.00026 0.00001 -0.00073 -0.00073 2.09617 A62 2.09193 -0.00011 -0.00039 0.00029 -0.00011 2.09183 A63 2.12277 0.00096 -0.00100 0.00198 0.00108 2.12385 A64 2.08865 0.00017 0.00034 0.00234 0.00261 2.09126 A65 2.07145 -0.00112 0.00069 -0.00413 -0.00352 2.06793 A66 2.15022 0.00245 -0.00237 0.01423 0.01164 2.16187 A67 2.06166 -0.00188 0.00261 -0.01232 -0.00993 2.05173 A68 2.07111 -0.00055 -0.00024 -0.00128 -0.00160 2.06951 A69 2.10355 0.00029 0.00036 0.00010 0.00051 2.10406 A70 2.10250 -0.00036 -0.00032 -0.00031 -0.00066 2.10184 A71 2.07713 0.00006 -0.00004 0.00022 0.00015 2.07728 A72 2.09921 0.00045 -0.00019 0.00153 0.00133 2.10054 A73 2.08789 -0.00038 0.00007 -0.00183 -0.00177 2.08612 A74 2.09608 -0.00007 0.00011 0.00033 0.00044 2.09651 A75 2.08660 -0.00019 -0.00000 -0.00078 -0.00080 2.08579 A76 2.09837 0.00001 -0.00001 0.00004 0.00003 2.09840 A77 2.09822 0.00018 0.00001 0.00076 0.00078 2.09899 A78 2.09832 -0.00000 -0.00008 0.00036 0.00029 2.09861 A79 2.09744 0.00000 0.00002 0.00012 0.00013 2.09757 A80 2.08741 0.00000 0.00006 -0.00048 -0.00043 2.08698 A81 2.10729 -0.00000 0.00017 0.00007 0.00026 2.10756 A82 2.07732 0.00009 0.00094 0.00089 0.00176 2.07909 A83 2.09801 -0.00007 -0.00111 -0.00046 -0.00164 2.09637 A84 2.05920 0.00349 0.00411 -0.00979 -0.00567 2.05353 A85 2.17491 -0.00622 -0.00355 0.00210 -0.00145 2.17346 A86 2.04869 0.00273 -0.00068 0.00776 0.00709 2.05578 A87 2.12543 -0.00207 0.00011 -0.00509 -0.00500 2.12043 A88 2.08816 0.00099 0.00087 -0.00006 0.00078 2.08894 A89 2.06957 0.00108 -0.00098 0.00525 0.00424 2.07381 A90 2.09339 0.00002 0.00036 -0.00002 0.00034 2.09374 A91 2.08588 0.00055 0.00006 0.00113 0.00118 2.08706 A92 2.10389 -0.00057 -0.00042 -0.00109 -0.00152 2.10238 A93 2.08353 -0.00024 -0.00028 0.00041 0.00013 2.08366 A94 2.09825 0.00034 0.00002 0.00122 0.00124 2.09949 A95 2.10139 -0.00009 0.00026 -0.00162 -0.00136 2.10004 A96 2.10318 -0.00038 -0.00000 -0.00017 -0.00019 2.10299 A97 2.10010 -0.00042 -0.00030 -0.00086 -0.00115 2.09895 A98 2.07989 0.00080 0.00030 0.00100 0.00130 2.08119 A99 2.11211 -0.00007 0.00050 -0.00291 -0.00242 2.10969 A100 2.08038 -0.00025 -0.00021 0.00245 0.00224 2.08262 A101 2.09064 0.00031 -0.00028 0.00049 0.00020 2.09084 D1 0.01512 -0.00050 0.00645 -0.02495 -0.01844 -0.00332 D2 -2.04248 -0.00021 0.00606 -0.01779 -0.01168 -2.05417 D3 2.05031 -0.00010 0.00645 -0.01198 -0.00548 2.04483 D4 -2.68685 -0.00055 0.01356 -0.02780 -0.01422 -2.70108 D5 1.53873 -0.00026 0.01317 -0.02064 -0.00746 1.53126 D6 -0.65167 -0.00014 0.01357 -0.01484 -0.00126 -0.65293 D7 1.75998 -0.00097 0.01387 -0.03842 -0.02459 1.73539 D8 -0.29762 -0.00068 0.01348 -0.03126 -0.01783 -0.31545 D9 -2.48802 -0.00056 0.01388 -0.02546 -0.01163 -2.49964 D10 -0.95317 0.00124 0.01503 0.00358 0.01864 -0.93453 D11 -3.01077 0.00153 0.01464 0.01074 0.02540 -2.98538 D12 1.08202 0.00164 0.01504 0.01654 0.03160 1.11362 D13 -0.01598 0.00052 -0.00683 0.02633 0.01949 0.00352 D14 1.07529 -0.00142 -0.00415 0.04208 0.03796 1.11325 D15 -1.77144 -0.00209 -0.00280 0.01530 0.01256 -1.75889 D16 2.71666 0.00037 -0.00025 0.03055 0.03041 2.74707 D17 2.14154 -0.00145 -0.02569 0.00551 -0.02010 2.12143 D18 -0.74714 -0.00222 -0.02384 -0.04588 -0.06979 -0.81693 D19 1.11816 0.00030 -0.02771 -0.00639 -0.03401 1.08416 D20 -1.77051 -0.00047 -0.02587 -0.05778 -0.08369 -1.85421 D21 -2.32006 0.00095 -0.02860 0.01941 -0.00910 -2.32916 D22 1.07445 0.00018 -0.02676 -0.03198 -0.05879 1.01566 D23 -0.50301 -0.00074 -0.03085 0.00803 -0.02280 -0.52582 D24 2.89150 -0.00151 -0.02901 -0.04336 -0.07249 2.81900 D25 1.66452 0.00075 0.03666 0.02087 0.05754 1.72207 D26 -1.45586 0.00001 0.03670 -0.01446 0.02222 -1.43364 D27 3.00090 0.00111 0.03706 0.01573 0.05280 3.05369 D28 -0.11949 0.00037 0.03710 -0.01961 0.01747 -0.10202 D29 0.00368 0.00094 0.03974 0.00099 0.04070 0.04438 D30 -3.11670 0.00020 0.03978 -0.03435 0.00538 -3.11132 D31 -1.68413 -0.00048 0.03826 0.00012 0.03843 -1.64570 D32 1.47867 -0.00122 0.03830 -0.03522 0.00311 1.48178 D33 -2.72296 -0.00168 0.03054 -0.06440 -0.03379 -2.75675 D34 0.44947 -0.00159 0.03441 -0.06719 -0.03273 0.41675 D35 2.64467 -0.00011 0.03840 -0.03745 0.00099 2.64566 D36 -0.46609 -0.00002 0.04226 -0.04024 0.00205 -0.46403 D37 -0.99650 -0.00060 0.03102 -0.02998 0.00104 -0.99547 D38 2.17592 -0.00051 0.03488 -0.03277 0.00210 2.17803 D39 0.84581 0.00002 0.03166 -0.02480 0.00677 0.85258 D40 -2.26495 0.00011 0.03552 -0.02760 0.00784 -2.25711 D41 -2.09070 0.00085 -0.00666 0.03386 0.02723 -2.06348 D42 1.99717 0.00057 -0.00715 0.03188 0.02477 2.02194 D43 -0.01752 0.00056 -0.00746 0.02881 0.02139 0.00387 D44 -0.08651 0.00050 -0.00741 0.03708 0.02965 -0.05686 D45 -2.28183 0.00023 -0.00790 0.03509 0.02719 -2.25463 D46 1.98667 0.00021 -0.00822 0.03202 0.02381 2.01048 D47 2.16043 0.00024 -0.00704 0.02653 0.01946 2.17989 D48 -0.03489 -0.00004 -0.00754 0.02454 0.01700 -0.01789 D49 -2.04957 -0.00006 -0.00785 0.02147 0.01362 -2.03595 D50 -2.35185 -0.00026 0.00103 -0.01413 -0.01311 -2.36495 D51 1.87069 -0.00069 0.00153 -0.02276 -0.02124 1.84945 D52 -0.19654 -0.00023 0.00103 -0.01733 -0.01630 -0.21285 D53 -0.06907 -0.00024 0.00147 -0.00934 -0.00786 -0.07693 D54 -2.12972 -0.00066 0.00198 -0.01798 -0.01599 -2.14571 D55 2.08623 -0.00021 0.00148 -0.01254 -0.01106 2.07517 D56 1.98294 -0.00004 0.00174 -0.00654 -0.00480 1.97814 D57 -0.07770 -0.00047 0.00224 -0.01518 -0.01293 -0.09064 D58 -2.14494 -0.00001 0.00175 -0.00974 -0.00800 -2.15294 D59 2.83476 -0.00050 -0.00088 0.00059 -0.00028 2.83448 D60 0.80442 -0.00051 -0.00120 -0.00459 -0.00578 0.79864 D61 -1.26911 -0.00061 -0.00119 -0.00574 -0.00692 -1.27603 D62 0.50298 0.00029 -0.00149 0.00583 0.00433 0.50732 D63 -1.52735 0.00028 -0.00182 0.00065 -0.00117 -1.52852 D64 2.68231 0.00018 -0.00180 -0.00051 -0.00231 2.67999 D65 -1.56279 -0.00004 -0.00106 0.00359 0.00252 -1.56027 D66 2.69006 -0.00004 -0.00139 -0.00159 -0.00298 2.68708 D67 0.61653 -0.00014 -0.00137 -0.00275 -0.00412 0.61241 D68 0.01984 -0.00066 0.00848 -0.03274 -0.02420 -0.00436 D69 2.21624 -0.00185 0.00848 -0.04463 -0.03611 2.18013 D70 -2.07289 -0.00092 0.00844 -0.04059 -0.03212 -2.10501 D71 -0.38552 0.00008 -0.00092 0.00889 0.00796 -0.37756 D72 1.65993 0.00014 -0.00076 0.00747 0.00670 1.66664 D73 -2.53371 0.00003 -0.00069 0.00517 0.00448 -2.52923 D74 1.66063 -0.00026 -0.00143 0.00941 0.00797 1.66860 D75 -2.57710 -0.00019 -0.00127 0.00798 0.00671 -2.57040 D76 -0.48756 -0.00030 -0.00120 0.00568 0.00449 -0.48307 D77 -2.54022 0.00010 -0.00086 0.01084 0.00997 -2.53024 D78 -0.49476 0.00017 -0.00071 0.00942 0.00871 -0.48605 D79 1.59479 0.00006 -0.00063 0.00712 0.00649 1.60128 D80 0.69007 0.00053 0.00009 -0.00407 -0.00399 0.68608 D81 2.83461 0.00016 -0.00005 -0.00651 -0.00656 2.82805 D82 -1.33829 0.00024 -0.00024 -0.00550 -0.00574 -1.34403 D83 -1.36575 0.00019 0.00010 -0.00394 -0.00384 -1.36959 D84 0.77879 -0.00019 -0.00004 -0.00637 -0.00641 0.77238 D85 2.88908 -0.00011 -0.00022 -0.00537 -0.00559 2.88349 D86 2.83185 0.00018 -0.00004 -0.00259 -0.00263 2.82922 D87 -1.30680 -0.00020 -0.00018 -0.00503 -0.00520 -1.31200 D88 0.80349 -0.00011 -0.00037 -0.00402 -0.00438 0.79911 D89 -0.74677 0.00012 0.00088 0.00060 0.00149 -0.74528 D90 1.28137 0.00011 0.00083 0.00734 0.00817 1.28954 D91 -2.88839 0.00015 0.00117 0.00649 0.00766 -2.88073 D92 -2.88769 0.00016 0.00108 0.00251 0.00359 -2.88410 D93 -0.85955 0.00015 0.00103 0.00925 0.01027 -0.84928 D94 1.25388 0.00018 0.00137 0.00840 0.00976 1.26364 D95 1.28697 0.00014 0.00111 0.00333 0.00445 1.29142 D96 -2.96808 0.00013 0.00106 0.01007 0.01113 -2.95695 D97 -0.85465 0.00017 0.00140 0.00922 0.01062 -0.84403 D98 -2.89775 -0.00213 0.00057 -0.05238 -0.05129 -2.94904 D99 0.23369 -0.00181 0.00215 -0.04738 -0.04478 0.18891 D100 -0.00911 -0.00029 -0.00091 0.00239 0.00140 -0.00770 D101 3.12233 0.00003 0.00067 0.00739 0.00791 3.13024 D102 2.93774 0.00090 -0.00210 0.04250 0.04082 2.97857 D103 -0.23148 0.00119 -0.00125 0.05048 0.04958 -0.18190 D104 0.03277 0.00031 0.00063 -0.00509 -0.00446 0.02832 D105 -3.13645 0.00059 0.00148 0.00290 0.00430 -3.13215 D106 -0.01206 0.00011 0.00029 0.00161 0.00200 -0.01007 D107 3.12908 0.00017 0.00067 0.00282 0.00350 3.13257 D108 3.13960 -0.00023 -0.00127 -0.00339 -0.00447 3.13513 D109 -0.00244 -0.00016 -0.00090 -0.00217 -0.00297 -0.00541 D110 0.01026 0.00008 0.00060 -0.00300 -0.00243 0.00782 D111 -3.13423 -0.00011 0.00061 -0.00376 -0.00319 -3.13742 D112 -3.13088 0.00001 0.00022 -0.00423 -0.00395 -3.13483 D113 0.00781 -0.00018 0.00023 -0.00499 -0.00470 0.00311 D114 0.01296 -0.00007 -0.00085 0.00033 -0.00057 0.01239 D115 -3.13452 -0.00029 -0.00029 -0.00232 -0.00257 -3.13709 D116 -3.12574 0.00012 -0.00086 0.00109 0.00019 -3.12555 D117 0.00997 -0.00010 -0.00030 -0.00155 -0.00181 0.00815 D118 -0.03519 -0.00017 0.00024 0.00374 0.00405 -0.03113 D119 3.13377 -0.00047 -0.00059 -0.00427 -0.00468 3.12909 D120 3.11228 0.00005 -0.00032 0.00638 0.00605 3.11833 D121 -0.00195 -0.00025 -0.00115 -0.00163 -0.00268 -0.00464 D122 -3.10194 -0.00067 -0.00121 -0.02923 -0.03062 -3.13257 D123 0.03530 -0.00023 -0.00095 -0.02664 -0.02774 0.00756 D124 0.01833 0.00005 -0.00122 0.00616 0.00494 0.02328 D125 -3.12761 0.00050 -0.00096 0.00875 0.00783 -3.11978 D126 3.10027 0.00074 0.00159 0.02902 0.03038 3.13065 D127 -0.07715 0.00121 0.00142 0.04503 0.04628 -0.03087 D128 -0.02110 -0.00000 0.00166 -0.00489 -0.00319 -0.02429 D129 3.08467 0.00047 0.00149 0.01113 0.01271 3.09738 D130 0.00093 -0.00013 0.00017 -0.00724 -0.00710 -0.00617 D131 3.13776 0.00018 -0.00004 0.00112 0.00108 3.13884 D132 -3.13637 -0.00056 -0.00008 -0.00979 -0.00995 3.13687 D133 0.00046 -0.00025 -0.00029 -0.00143 -0.00176 -0.00131 D134 -0.01771 0.00014 0.00045 0.00686 0.00733 -0.01038 D135 3.11970 0.00040 0.00069 0.01151 0.01222 3.13192 D136 3.12868 -0.00018 0.00066 -0.00154 -0.00090 3.12778 D137 -0.01711 0.00008 0.00090 0.00311 0.00400 -0.01311 D138 0.01499 -0.00009 -0.00001 -0.00559 -0.00558 0.00941 D139 -3.12040 -0.00015 -0.00051 -0.00492 -0.00544 -3.12584 D140 -3.12242 -0.00036 -0.00025 -0.01024 -0.01048 -3.13289 D141 0.02538 -0.00041 -0.00075 -0.00957 -0.01034 0.01505 D142 0.00459 0.00002 -0.00106 0.00467 0.00357 0.00816 D143 -3.10075 -0.00046 -0.00093 -0.01157 -0.01256 -3.11331 D144 3.14001 0.00007 -0.00057 0.00400 0.00343 -3.13975 D145 0.03467 -0.00041 -0.00044 -0.01223 -0.01270 0.02197 D146 -3.11402 0.00014 0.00440 -0.00241 0.00196 -3.11206 D147 0.01942 0.00016 0.00470 0.01056 0.01522 0.03464 D148 -0.00101 -0.00011 0.00072 0.00011 0.00083 -0.00017 D149 3.13243 -0.00009 0.00103 0.01307 0.01410 -3.13666 D150 3.11836 0.00023 -0.00498 0.00714 0.00211 3.12047 D151 -0.01204 0.00023 -0.00539 0.00500 -0.00042 -0.01246 D152 0.00743 0.00031 -0.00126 0.00464 0.00338 0.01081 D153 -3.12296 0.00031 -0.00167 0.00250 0.00085 -3.12211 D154 -0.00680 -0.00009 -0.00020 -0.00042 -0.00062 -0.00742 D155 3.14121 -0.00021 0.00009 -0.00222 -0.00213 3.13909 D156 -3.14032 -0.00010 -0.00050 -0.01322 -0.01375 3.12911 D157 0.00769 -0.00023 -0.00022 -0.01503 -0.01526 -0.00757 D158 0.00818 0.00007 0.00018 -0.00397 -0.00379 0.00439 D159 -3.12685 -0.00022 0.00002 -0.00666 -0.00664 -3.13348 D160 -3.13990 0.00021 -0.00011 -0.00214 -0.00226 3.14103 D161 0.00826 -0.00009 -0.00026 -0.00484 -0.00511 0.00315 D162 -0.00184 0.00012 -0.00072 0.00872 0.00801 0.00617 D163 3.13426 -0.00007 0.00045 0.00260 0.00305 3.13731 D164 3.13318 0.00042 -0.00056 0.01143 0.01086 -3.13914 D165 -0.01390 0.00022 0.00060 0.00530 0.00591 -0.00800 D166 -0.00612 -0.00032 0.00129 -0.00915 -0.00787 -0.01398 D167 3.12421 -0.00032 0.00169 -0.00699 -0.00531 3.11890 D168 3.14090 -0.00012 0.00013 -0.00309 -0.00295 3.13795 D169 -0.01195 -0.00013 0.00054 -0.00093 -0.00040 -0.01235 Item Value Threshold Converged? Maximum Force 0.006273 0.000450 NO RMS Force 0.001012 0.000300 NO Maximum Displacement 0.243640 0.001800 NO RMS Displacement 0.052463 0.001200 NO Predicted change in Energy=-1.041619D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C24H25OP Framework group C1[X(C24H25OP)] Deg. of freedom 147 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 -0.029564 0.068879 -0.155219 2 6 0 -1.205284 0.183181 -1.706551 3 6 0 -2.347711 0.608921 -0.793867 4 6 0 -3.623146 -0.283138 -0.692084 5 6 0 -4.839790 0.673365 -0.759314 6 6 0 -4.264588 2.038178 -0.339785 7 6 0 -2.895410 2.032882 -1.029898 8 1 0 -3.034718 2.189940 -2.109158 9 1 0 -2.197807 2.794461 -0.668741 10 1 0 -4.898297 2.884507 -0.624768 11 1 0 -4.128284 2.072141 0.748656 12 1 0 -5.216116 0.738499 -1.788466 13 1 0 -5.673522 0.340932 -0.132555 14 1 0 -3.602600 -0.800321 0.270496 15 1 0 -3.656172 -1.050641 -1.471922 16 8 0 -1.595858 0.575244 0.456345 17 1 0 -1.337571 -0.780539 -2.206075 18 1 0 -0.904903 0.928196 -2.446670 19 6 0 1.542461 0.363533 -1.230619 20 6 0 2.427693 1.427009 -1.014473 21 6 0 3.424675 1.744637 -1.943377 22 6 0 3.567871 0.996743 -3.107861 23 6 0 2.697675 -0.071126 -3.344648 24 6 0 1.692552 -0.367337 -2.428485 25 1 0 1.023531 -1.194840 -2.643430 26 1 0 2.799477 -0.667277 -4.247554 27 1 0 4.344561 1.241379 -3.826883 28 1 0 4.089317 2.581886 -1.747770 29 1 0 2.345122 2.024484 -0.113990 30 6 0 0.004281 -1.739779 0.245114 31 6 0 1.034134 -2.609295 -0.148868 32 6 0 0.984076 -3.963698 0.181766 33 6 0 -0.088399 -4.471021 0.915856 34 6 0 -1.105744 -3.611697 1.328462 35 6 0 -1.057300 -2.256661 0.999997 36 1 0 -1.835213 -1.586015 1.343845 37 1 0 -1.938502 -3.992239 1.913053 38 1 0 -0.129839 -5.527778 1.164528 39 1 0 1.788634 -4.621910 -0.133780 40 1 0 1.879849 -2.237301 -0.716223 41 6 0 0.749553 0.828462 1.394608 42 6 0 1.952652 0.271745 1.859424 43 6 0 2.576379 0.745328 3.011522 44 6 0 2.010081 1.802451 3.726822 45 6 0 0.817750 2.370477 3.279160 46 6 0 0.189077 1.885073 2.131484 47 1 0 -0.747693 2.320773 1.805710 48 1 0 0.362500 3.191118 3.827055 49 1 0 2.495937 2.180993 4.621855 50 1 0 3.504983 0.290259 3.344265 51 1 0 2.416421 -0.545248 1.309727 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2083824 0.1664644 0.1612840 Standard basis: 6-31G(d) (6D, 7F) There are 444 symmetry adapted cartesian basis functions of A symmetry. There are 444 symmetry adapted basis functions of A symmetry. 444 basis functions, 852 primitive gaussians, 444 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2515.5892216374 Hartrees. NAtoms= 51 NActive= 51 NUniq= 51 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= 444 RedAO= T EigKep= 4.78D-04 NBF= 444 NBsUse= 444 1.00D-06 EigRej= -1.00D+00 NBFU= 444 Initial guess from the checkpoint file: "/scratch/webmo-5066/610391/Gau-1195.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999508 -0.029159 0.011523 0.000381 Ang= -3.59 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1346.13905384 A.U. after 12 cycles NFock= 12 Conv=0.63D-08 -V/T= 2.0083 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 -0.002020827 0.003222167 0.002034425 2 6 0.001563004 -0.001075320 -0.003075506 3 6 0.001576547 0.001864328 -0.002780799 4 6 0.000247523 -0.000520199 0.000593571 5 6 -0.000540284 0.000594088 -0.000500306 6 6 -0.000405171 -0.000332281 -0.000598694 7 6 0.000494756 -0.000000222 0.001431474 8 1 -0.000132886 0.000180366 0.000001193 9 1 0.000103626 0.000264277 -0.000399161 10 1 -0.000050625 0.000132515 0.000377179 11 1 0.000183974 -0.000027632 -0.000075611 12 1 -0.000104819 0.000011026 0.000232584 13 1 0.000238260 -0.000238146 -0.000188862 14 1 -0.000260653 -0.000397325 0.000080015 15 1 -0.000269432 -0.000031023 0.000199124 16 8 0.000746815 0.000293430 0.001803714 17 1 -0.001052702 -0.000104566 0.000069032 18 1 -0.000216332 0.000852686 0.000096435 19 6 -0.001503450 -0.002878988 0.004020118 20 6 0.000483380 0.000607040 0.000393375 21 6 0.000531942 0.000260165 -0.000624153 22 6 -0.000545291 -0.000499666 0.000096396 23 6 -0.000656790 0.001000315 -0.000421175 24 6 0.001516235 -0.000233391 -0.001544239 25 1 0.000282062 -0.000390307 0.001392661 26 1 -0.000323192 -0.000215898 0.000221722 27 1 -0.000328752 0.000222749 0.000021523 28 1 0.000038156 0.000371370 -0.000136632 29 1 0.000454078 0.000520279 0.000354957 30 6 -0.001506959 0.001469958 -0.000255855 31 6 0.000635381 0.000493986 0.000624600 32 6 0.000113133 -0.000590100 -0.000281885 33 6 -0.000639247 -0.000279491 0.000220320 34 6 0.000293356 0.000317063 -0.000198314 35 6 0.000530629 -0.001283814 -0.000896743 36 1 0.000215534 0.000142292 0.000110969 37 1 0.000273613 -0.000365677 0.000034813 38 1 -0.000041470 -0.000213828 -0.000421339 39 1 -0.000449207 -0.000024600 -0.000130143 40 1 0.000310385 0.000051182 -0.000168971 41 6 0.002785915 -0.001897285 -0.003582024 42 6 -0.002050325 -0.000896638 0.000409017 43 6 0.000640040 0.000171381 0.000138529 44 6 -0.000055589 0.000390005 0.000310523 45 6 0.000555378 0.000184751 -0.001006911 46 6 -0.003873004 -0.001160283 0.003642479 47 1 -0.000055352 -0.000518171 0.000147536 48 1 0.000313141 0.000385488 -0.000427606 49 1 0.000256501 -0.000047209 -0.000348387 50 1 0.000164306 -0.000070901 -0.000702152 51 1 0.001534690 0.000290054 -0.000292816 ------------------------------------------------------------------- Cartesian Forces: Max 0.004020118 RMS 0.001055527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005836720 RMS 0.000713351 Search for a local minimum. Step number 13 out of a maximum of 306 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 12 13 DE= -1.20D-03 DEPred=-1.04D-03 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 2.69D-01 DXNew= 4.2455D+00 8.0579D-01 Trust test= 1.16D+00 RLast= 2.69D-01 DXMaxT set to 2.52D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00159 0.00374 0.00534 0.00594 0.00952 Eigenvalues --- 0.01124 0.01583 0.01709 0.01888 0.02037 Eigenvalues --- 0.02137 0.02185 0.02598 0.02737 0.02835 Eigenvalues --- 0.02848 0.02849 0.02853 0.02855 0.02855 Eigenvalues --- 0.02855 0.02856 0.02856 0.02856 0.02856 Eigenvalues --- 0.02857 0.02857 0.02857 0.02857 0.02858 Eigenvalues --- 0.02858 0.02859 0.02866 0.02876 0.02983 Eigenvalues --- 0.02995 0.03320 0.03808 0.04065 0.04161 Eigenvalues --- 0.04303 0.04459 0.04863 0.05026 0.05244 Eigenvalues --- 0.05370 0.05613 0.05735 0.06162 0.06621 Eigenvalues --- 0.06671 0.06934 0.07056 0.07376 0.07617 Eigenvalues --- 0.08647 0.09141 0.10174 0.11084 0.11697 Eigenvalues --- 0.12088 0.13881 0.14885 0.15955 0.15982 Eigenvalues --- 0.15987 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16006 0.16016 0.16039 Eigenvalues --- 0.16101 0.16110 0.16185 0.19412 0.20438 Eigenvalues --- 0.20888 0.21664 0.21986 0.22001 0.22002 Eigenvalues --- 0.22007 0.22014 0.22074 0.23015 0.23134 Eigenvalues --- 0.23349 0.23479 0.24112 0.24849 0.26275 Eigenvalues --- 0.27006 0.27633 0.27843 0.28001 0.29180 Eigenvalues --- 0.29354 0.30140 0.31389 0.31913 0.31934 Eigenvalues --- 0.31964 0.31986 0.32036 0.32100 0.32140 Eigenvalues --- 0.32257 0.32305 0.32359 0.32849 0.33239 Eigenvalues --- 0.33242 0.33246 0.33249 0.33253 0.33258 Eigenvalues --- 0.33261 0.33269 0.33347 0.33477 0.33573 Eigenvalues --- 0.33693 0.34024 0.36905 0.43832 0.50402 Eigenvalues --- 0.50518 0.50553 0.50849 0.51068 0.52545 Eigenvalues --- 0.55832 0.56355 0.56622 0.56663 0.56719 Eigenvalues --- 0.56742 0.56769 0.56780 0.56793 0.56908 Eigenvalues --- 0.56918 0.57338 RFO step: Lambda=-1.12832948D-03 EMin= 1.58673472D-03 Quartic linear search produced a step of 0.25217. Iteration 1 RMS(Cart)= 0.05299015 RMS(Int)= 0.00083022 Iteration 2 RMS(Cart)= 0.00167510 RMS(Int)= 0.00005367 Iteration 3 RMS(Cart)= 0.00000142 RMS(Int)= 0.00005366 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005366 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.68473 -0.00356 -0.00237 -0.01641 -0.01881 3.66592 R2 3.31844 0.00080 0.00263 0.00904 0.01163 3.33008 R3 3.64211 -0.00110 0.00189 -0.00184 0.00005 3.64216 R4 3.50118 0.00080 -0.00113 0.00390 0.00277 3.50395 R5 3.57850 0.00030 0.00306 -0.00106 0.00200 3.58050 R6 2.87796 0.00072 -0.00140 0.00001 -0.00134 2.87663 R7 2.06645 0.00076 0.00004 0.00235 0.00239 2.06884 R8 2.06409 0.00083 0.00033 0.00277 0.00309 2.06718 R9 2.94753 0.00055 -0.00012 0.00255 0.00242 2.94994 R10 2.91738 0.00059 0.00071 0.00198 0.00268 2.92006 R11 2.75761 -0.00116 -0.00254 -0.00735 -0.00985 2.74776 R12 2.92733 -0.00046 -0.00013 -0.00148 -0.00162 2.92571 R13 2.06531 0.00008 0.00032 -0.00028 0.00004 2.06534 R14 2.06862 0.00031 0.00033 0.00104 0.00137 2.06999 R15 2.90894 -0.00003 0.00017 -0.00058 -0.00041 2.90853 R16 2.07441 0.00025 0.00017 0.00075 0.00092 2.07533 R17 2.06875 0.00033 0.00013 0.00101 0.00113 2.06989 R18 2.89747 -0.00026 -0.00002 -0.00061 -0.00062 2.89685 R19 2.06929 0.00030 0.00013 0.00094 0.00106 2.07036 R20 2.07392 0.00017 0.00002 0.00034 0.00036 2.07428 R21 2.07773 0.00011 0.00003 0.00031 0.00034 2.07808 R22 2.06758 0.00045 0.00034 0.00136 0.00170 2.06928 R23 2.64652 0.00123 -0.00012 0.00130 0.00121 2.64772 R24 2.66684 -0.00089 -0.00009 -0.00142 -0.00148 2.66536 R25 2.64408 0.00030 -0.00032 0.00016 -0.00016 2.64392 R26 2.04812 0.00036 0.00008 0.00125 0.00133 2.04945 R27 2.62928 0.00087 -0.00038 0.00096 0.00054 2.62983 R28 2.05363 0.00040 0.00020 0.00109 0.00129 2.05492 R29 2.64133 0.00012 -0.00049 -0.00016 -0.00068 2.64065 R30 2.05284 0.00040 0.00015 0.00109 0.00124 2.05408 R31 2.63030 0.00137 0.00023 0.00196 0.00220 2.63250 R32 2.05364 0.00043 0.00017 0.00117 0.00134 2.05497 R33 2.05151 0.00091 -0.00059 0.00206 0.00147 2.05298 R34 2.65362 -0.00048 -0.00054 -0.00163 -0.00215 2.65147 R35 2.64829 0.00158 0.00098 0.00346 0.00447 2.65276 R36 2.63631 0.00095 -0.00018 0.00133 0.00115 2.63745 R37 2.04885 -0.00015 -0.00014 -0.00044 -0.00057 2.04828 R38 2.63647 0.00008 -0.00029 -0.00046 -0.00078 2.63569 R39 2.05288 0.00046 0.00019 0.00131 0.00151 2.05438 R40 2.63457 0.00068 -0.00017 0.00093 0.00073 2.63530 R41 2.05302 0.00034 0.00013 0.00092 0.00104 2.05406 R42 2.63639 0.00047 -0.00028 0.00036 0.00008 2.63648 R43 2.05281 0.00046 0.00022 0.00129 0.00151 2.05431 R44 2.04680 0.00026 0.00066 0.00075 0.00141 2.04821 R45 2.65467 0.00041 -0.00058 -0.00067 -0.00124 2.65342 R46 2.65474 -0.00314 -0.00213 -0.00739 -0.00952 2.64523 R47 2.63252 0.00120 0.00015 0.00179 0.00194 2.63446 R48 2.05688 -0.00152 -0.00000 -0.00336 -0.00336 2.05352 R49 2.63876 0.00020 0.00005 0.00037 0.00042 2.63918 R50 2.05286 0.00052 0.00016 0.00146 0.00162 2.05448 R51 2.63528 -0.00022 -0.00017 -0.00052 -0.00069 2.63458 R52 2.05315 0.00039 0.00011 0.00103 0.00114 2.05429 R53 2.63751 0.00165 -0.00012 0.00260 0.00247 2.63998 R54 2.05354 0.00042 0.00017 0.00114 0.00131 2.05485 R55 2.04711 0.00009 0.00006 -0.00034 -0.00027 2.04683 A1 1.28946 0.00068 -0.00128 -0.00054 -0.00180 1.28766 A2 1.60973 -0.00192 0.00313 -0.00889 -0.00560 1.60413 A3 1.81332 0.00206 0.00168 0.01689 0.01852 1.83184 A4 2.63771 -0.00062 -0.00010 -0.00656 -0.00676 2.63095 A5 2.64195 -0.00092 0.00012 0.00658 0.00662 2.64857 A6 1.79521 0.00113 -0.00083 0.00063 -0.00023 1.79499 A7 1.53707 -0.00145 -0.00241 -0.00353 -0.00601 1.53106 A8 1.82855 -0.00023 0.00157 -0.00866 -0.00704 1.82152 A9 1.63058 0.00222 0.00120 0.01512 0.01629 1.64687 A10 1.77952 -0.00152 -0.00383 -0.01132 -0.01516 1.76437 A11 1.56270 0.00013 0.00152 0.00429 0.00576 1.56846 A12 1.96570 -0.00021 0.00025 0.00140 0.00161 1.96731 A13 1.99683 -0.00009 0.00064 -0.00769 -0.00704 1.98979 A14 2.01460 0.00050 -0.00223 0.00790 0.00567 2.02027 A15 2.00611 -0.00029 0.00211 -0.00148 0.00065 2.00676 A16 1.90166 -0.00003 -0.00168 -0.00334 -0.00504 1.89661 A17 2.08590 -0.00064 -0.00240 -0.01192 -0.01430 2.07160 A18 2.01789 0.00022 0.00185 0.00480 0.00665 2.02454 A19 1.69158 0.00016 -0.00040 -0.00104 -0.00143 1.69015 A20 1.82079 0.00010 0.00070 -0.00051 0.00017 1.82095 A21 1.93072 0.00044 -0.00008 0.00820 0.00810 1.93882 A22 1.91247 -0.00025 0.00036 0.00214 0.00247 1.91494 A23 1.86111 -0.00038 -0.00056 -0.00061 -0.00122 1.85989 A24 1.88887 0.00022 -0.00077 0.00348 0.00272 1.89159 A25 1.95970 0.00007 0.00010 -0.00162 -0.00153 1.95817 A26 1.92323 0.00007 0.00234 0.00430 0.00665 1.92988 A27 1.95877 0.00019 -0.00039 -0.00237 -0.00274 1.95602 A28 1.87153 -0.00016 -0.00065 -0.00275 -0.00341 1.86813 A29 1.81538 0.00040 0.00078 0.00273 0.00348 1.81886 A30 1.92472 -0.00000 -0.00016 -0.00101 -0.00117 1.92355 A31 1.96687 -0.00029 -0.00037 -0.00058 -0.00093 1.96593 A32 1.90816 -0.00018 -0.00057 -0.00111 -0.00167 1.90649 A33 1.97989 -0.00005 0.00047 -0.00023 0.00024 1.98013 A34 1.86887 0.00012 -0.00016 0.00013 -0.00004 1.86884 A35 1.78027 0.00002 0.00032 0.00121 0.00152 1.78179 A36 1.98022 -0.00006 -0.00037 -0.00231 -0.00268 1.97754 A37 1.92212 0.00001 0.00049 0.00113 0.00162 1.92374 A38 1.98484 -0.00019 -0.00054 -0.00136 -0.00189 1.98295 A39 1.91303 0.00019 0.00006 0.00054 0.00059 1.91362 A40 1.88186 0.00005 0.00008 0.00089 0.00097 1.88283 A41 1.82469 -0.00029 -0.00076 -0.00221 -0.00300 1.82168 A42 1.90369 0.00009 0.00141 0.00196 0.00338 1.90707 A43 1.94482 0.00001 -0.00045 -0.00177 -0.00222 1.94260 A44 1.90517 0.00006 0.00098 0.00330 0.00428 1.90945 A45 2.00246 0.00018 -0.00074 -0.00115 -0.00190 2.00056 A46 1.88113 -0.00005 -0.00027 0.00011 -0.00016 1.88097 A47 1.73943 -0.00097 0.00022 -0.00271 -0.00258 1.73686 A48 2.14784 -0.00075 -0.00287 -0.00214 -0.00534 2.14250 A49 2.07280 0.00070 0.00612 0.00586 0.01173 2.08454 A50 2.04547 0.00006 -0.00084 -0.00022 -0.00122 2.04425 A51 2.11802 0.00016 0.00066 0.00087 0.00158 2.11960 A52 2.09288 0.00014 0.00046 0.00185 0.00228 2.09516 A53 2.07228 -0.00030 -0.00111 -0.00272 -0.00386 2.06842 A54 2.10243 -0.00025 0.00004 -0.00073 -0.00069 2.10174 A55 2.08424 0.00014 0.00000 0.00002 0.00003 2.08427 A56 2.09651 0.00011 -0.00004 0.00071 0.00067 2.09717 A57 2.08103 -0.00006 -0.00031 -0.00024 -0.00060 2.08044 A58 2.10191 0.00007 -0.00002 0.00035 0.00033 2.10225 A59 2.10023 -0.00001 0.00033 -0.00013 0.00021 2.10044 A60 2.09516 0.00017 0.00021 0.00072 0.00094 2.09610 A61 2.09617 0.00003 -0.00018 0.00043 0.00024 2.09641 A62 2.09183 -0.00020 -0.00003 -0.00116 -0.00119 2.09064 A63 2.12385 -0.00008 0.00027 -0.00054 -0.00022 2.12362 A64 2.09126 0.00009 0.00066 0.00145 0.00205 2.09331 A65 2.06793 -0.00000 -0.00089 -0.00075 -0.00170 2.06624 A66 2.16187 -0.00072 0.00294 -0.00131 0.00136 2.16323 A67 2.05173 0.00134 -0.00250 0.00381 0.00104 2.05277 A68 2.06951 -0.00063 -0.00040 -0.00281 -0.00334 2.06617 A69 2.10406 0.00055 0.00013 0.00228 0.00246 2.10652 A70 2.10184 -0.00045 -0.00017 -0.00238 -0.00259 2.09924 A71 2.07728 -0.00010 0.00004 0.00011 0.00010 2.07739 A72 2.10054 0.00008 0.00034 0.00019 0.00053 2.10108 A73 2.08612 -0.00009 -0.00045 -0.00056 -0.00103 2.08510 A74 2.09651 0.00001 0.00011 0.00035 0.00045 2.09696 A75 2.08579 -0.00025 -0.00020 -0.00127 -0.00151 2.08429 A76 2.09840 0.00006 0.00001 0.00016 0.00016 2.09856 A77 2.09899 0.00019 0.00020 0.00111 0.00130 2.10029 A78 2.09861 0.00008 0.00007 0.00070 0.00078 2.09940 A79 2.09757 -0.00006 0.00003 -0.00049 -0.00046 2.09711 A80 2.08698 -0.00002 -0.00011 -0.00021 -0.00032 2.08666 A81 2.10756 0.00016 0.00007 0.00077 0.00089 2.10845 A82 2.07909 -0.00019 0.00044 -0.00145 -0.00105 2.07804 A83 2.09637 0.00003 -0.00041 0.00065 0.00019 2.09656 A84 2.05353 0.00460 -0.00143 0.01024 0.00878 2.06231 A85 2.17346 -0.00584 -0.00037 -0.01638 -0.01679 2.15667 A86 2.05578 0.00124 0.00179 0.00652 0.00830 2.06408 A87 2.12043 -0.00111 -0.00126 -0.00533 -0.00658 2.11385 A88 2.08894 0.00086 0.00020 0.00253 0.00272 2.09166 A89 2.07381 0.00025 0.00107 0.00281 0.00387 2.07768 A90 2.09374 0.00016 0.00009 0.00094 0.00103 2.09477 A91 2.08706 0.00037 0.00030 0.00270 0.00300 2.09006 A92 2.10238 -0.00053 -0.00038 -0.00364 -0.00402 2.09836 A93 2.08366 -0.00003 0.00003 0.00082 0.00084 2.08449 A94 2.09949 0.00004 0.00031 -0.00023 0.00008 2.09957 A95 2.10004 -0.00001 -0.00034 -0.00057 -0.00091 2.09912 A96 2.10299 -0.00035 -0.00005 -0.00138 -0.00144 2.10156 A97 2.09895 -0.00032 -0.00029 -0.00270 -0.00299 2.09596 A98 2.08119 0.00067 0.00033 0.00407 0.00440 2.08559 A99 2.10969 0.00009 -0.00061 -0.00162 -0.00223 2.10746 A100 2.08262 -0.00038 0.00057 0.00091 0.00147 2.08409 A101 2.09084 0.00029 0.00005 0.00066 0.00070 2.09154 D1 -0.00332 -0.00022 -0.00465 0.00083 -0.00380 -0.00713 D2 -2.05417 -0.00079 -0.00295 -0.01018 -0.01311 -2.06728 D3 2.04483 -0.00049 -0.00138 -0.00039 -0.00177 2.04305 D4 -2.70108 0.00007 -0.00359 -0.01235 -0.01591 -2.71699 D5 1.53126 -0.00050 -0.00188 -0.02335 -0.02522 1.50604 D6 -0.65293 -0.00020 -0.00032 -0.01357 -0.01388 -0.66681 D7 1.73539 0.00060 -0.00620 -0.00285 -0.00908 1.72631 D8 -0.31545 0.00002 -0.00450 -0.01386 -0.01839 -0.33384 D9 -2.49964 0.00032 -0.00293 -0.00407 -0.00705 -2.50669 D10 -0.93453 0.00094 0.00470 0.00043 0.00515 -0.92938 D11 -2.98538 0.00037 0.00640 -0.01058 -0.00416 -2.98954 D12 1.11362 0.00067 0.00797 -0.00079 0.00718 1.12080 D13 0.00352 0.00023 0.00492 -0.00087 0.00405 0.00756 D14 1.11325 -0.00180 0.00957 -0.03170 -0.02214 1.09111 D15 -1.75889 -0.00178 0.00317 -0.01845 -0.01525 -1.77414 D16 2.74707 0.00010 0.00767 -0.00605 0.00165 2.74873 D17 2.12143 -0.00106 -0.00507 0.02299 0.01794 2.13937 D18 -0.81693 -0.00115 -0.01760 0.00239 -0.01527 -0.83220 D19 1.08416 0.00044 -0.00858 0.04977 0.04129 1.12545 D20 -1.85421 0.00036 -0.02110 0.02917 0.00809 -1.84612 D21 -2.32916 0.00051 -0.00230 0.03708 0.03485 -2.29432 D22 1.01566 0.00043 -0.01482 0.01649 0.00164 1.01730 D23 -0.52582 -0.00047 -0.00575 0.02852 0.02275 -0.50307 D24 2.81900 -0.00056 -0.01828 0.00793 -0.01046 2.80855 D25 1.72207 -0.00061 0.01451 -0.05100 -0.03641 1.68565 D26 -1.43364 -0.00104 0.00560 -0.07716 -0.07153 -1.50517 D27 3.05369 0.00068 0.01331 -0.04849 -0.03515 3.01854 D28 -0.10202 0.00025 0.00441 -0.07464 -0.07027 -0.17228 D29 0.04438 0.00090 0.01026 -0.04401 -0.03374 0.01064 D30 -3.11132 0.00048 0.00136 -0.07017 -0.06885 3.10301 D31 -1.64570 -0.00095 0.00969 -0.05466 -0.04497 -1.69067 D32 1.48178 -0.00138 0.00078 -0.08082 -0.08009 1.40169 D33 -2.75675 -0.00056 -0.00852 -0.03892 -0.04742 -2.80417 D34 0.41675 -0.00056 -0.00825 -0.05363 -0.06181 0.35494 D35 2.64566 0.00019 0.00025 -0.03924 -0.03899 2.60667 D36 -0.46403 0.00019 0.00052 -0.05395 -0.05338 -0.51741 D37 -0.99547 -0.00074 0.00026 -0.03228 -0.03201 -1.02748 D38 2.17803 -0.00074 0.00053 -0.04699 -0.04640 2.13163 D39 0.85258 -0.00063 0.00171 -0.03900 -0.03743 0.81515 D40 -2.25711 -0.00063 0.00198 -0.05371 -0.05181 -2.30893 D41 -2.06348 -0.00011 0.00687 -0.00501 0.00184 -2.06164 D42 2.02194 0.00014 0.00625 0.00269 0.00896 2.03090 D43 0.00387 0.00026 0.00539 -0.00095 0.00448 0.00835 D44 -0.05686 -0.00018 0.00748 0.00048 0.00793 -0.04893 D45 -2.25463 0.00008 0.00686 0.00818 0.01506 -2.23958 D46 2.01048 0.00019 0.00600 0.00455 0.01058 2.02106 D47 2.17989 -0.00002 0.00491 0.00176 0.00664 2.18652 D48 -0.01789 0.00023 0.00429 0.00946 0.01376 -0.00413 D49 -2.03595 0.00035 0.00343 0.00582 0.00928 -2.02668 D50 -2.36495 -0.00005 -0.00331 -0.00988 -0.01322 -2.37817 D51 1.84945 -0.00004 -0.00536 -0.01640 -0.02179 1.82767 D52 -0.21285 -0.00003 -0.00411 -0.01428 -0.01842 -0.23127 D53 -0.07693 -0.00017 -0.00198 -0.01348 -0.01545 -0.09239 D54 -2.14571 -0.00016 -0.00403 -0.02001 -0.02403 -2.16974 D55 2.07517 -0.00015 -0.00279 -0.01788 -0.02066 2.05451 D56 1.97814 -0.00019 -0.00121 -0.00727 -0.00847 1.96967 D57 -0.09064 -0.00018 -0.00326 -0.01380 -0.01704 -0.10768 D58 -2.15294 -0.00017 -0.00202 -0.01167 -0.01368 -2.16662 D59 2.83448 -0.00040 -0.00007 -0.00356 -0.00366 2.83082 D60 0.79864 -0.00036 -0.00146 -0.00714 -0.00862 0.79002 D61 -1.27603 -0.00036 -0.00175 -0.00746 -0.00922 -1.28525 D62 0.50732 0.00020 0.00109 0.00936 0.01045 0.51777 D63 -1.52852 0.00025 -0.00030 0.00578 0.00549 -1.52303 D64 2.67999 0.00025 -0.00058 0.00547 0.00489 2.68489 D65 -1.56027 -0.00025 0.00064 -0.00096 -0.00031 -1.56058 D66 2.68708 -0.00020 -0.00075 -0.00453 -0.00527 2.68181 D67 0.61241 -0.00020 -0.00104 -0.00485 -0.00587 0.60654 D68 -0.00436 -0.00028 -0.00610 0.00110 -0.00496 -0.00932 D69 2.18013 -0.00074 -0.00911 -0.00973 -0.01881 2.16131 D70 -2.10501 -0.00052 -0.00810 -0.00451 -0.01257 -2.11758 D71 -0.37756 0.00004 0.00201 0.01225 0.01425 -0.36331 D72 1.66664 0.00005 0.00169 0.01196 0.01364 1.68028 D73 -2.52923 0.00001 0.00113 0.01105 0.01217 -2.51705 D74 1.66860 0.00013 0.00201 0.01829 0.02030 1.68889 D75 -2.57040 0.00013 0.00169 0.01800 0.01969 -2.55071 D76 -0.48307 0.00010 0.00113 0.01709 0.01822 -0.46485 D77 -2.53024 0.00010 0.00251 0.01618 0.01869 -2.51155 D78 -0.48605 0.00010 0.00220 0.01589 0.01808 -0.46796 D79 1.60128 0.00006 0.00164 0.01498 0.01662 1.61789 D80 0.68608 0.00029 -0.00101 -0.00537 -0.00639 0.67969 D81 2.82805 0.00004 -0.00165 -0.00746 -0.00912 2.81893 D82 -1.34403 0.00007 -0.00145 -0.00708 -0.00854 -1.35257 D83 -1.36959 0.00017 -0.00097 -0.00512 -0.00610 -1.37568 D84 0.77238 -0.00008 -0.00162 -0.00721 -0.00882 0.76356 D85 2.88349 -0.00006 -0.00141 -0.00683 -0.00824 2.87525 D86 2.82922 0.00018 -0.00066 -0.00437 -0.00504 2.82417 D87 -1.31200 -0.00007 -0.00131 -0.00645 -0.00777 -1.31977 D88 0.79911 -0.00005 -0.00111 -0.00608 -0.00719 0.79192 D89 -0.74528 -0.00008 0.00037 -0.00189 -0.00150 -0.74679 D90 1.28954 -0.00011 0.00206 0.00077 0.00283 1.29237 D91 -2.88073 -0.00000 0.00193 0.00259 0.00452 -2.87620 D92 -2.88410 0.00008 0.00090 0.00085 0.00176 -2.88234 D93 -0.84928 0.00006 0.00259 0.00350 0.00609 -0.84319 D94 1.26364 0.00016 0.00246 0.00533 0.00778 1.27143 D95 1.29142 0.00001 0.00112 0.00024 0.00137 1.29278 D96 -2.95695 -0.00001 0.00281 0.00289 0.00570 -2.95125 D97 -0.84403 0.00009 0.00268 0.00472 0.00739 -0.83663 D98 -2.94904 -0.00068 -0.01293 -0.03529 -0.04794 -2.99698 D99 0.18891 -0.00059 -0.01129 -0.03319 -0.04424 0.14467 D100 -0.00770 -0.00052 0.00035 -0.01433 -0.01402 -0.02173 D101 3.13024 -0.00044 0.00199 -0.01223 -0.01032 3.11992 D102 2.97857 0.00050 0.01029 0.03137 0.04190 3.02046 D103 -0.18190 0.00071 0.01250 0.04143 0.05412 -0.12778 D104 0.02832 0.00052 -0.00112 0.01226 0.01113 0.03945 D105 -3.13215 0.00073 0.00108 0.02232 0.02336 -3.10879 D106 -0.01007 0.00015 0.00050 0.00534 0.00590 -0.00417 D107 3.13257 0.00014 0.00088 0.00470 0.00558 3.13816 D108 3.13513 0.00007 -0.00113 0.00326 0.00224 3.13737 D109 -0.00541 0.00006 -0.00075 0.00262 0.00193 -0.00349 D110 0.00782 0.00023 -0.00061 0.00628 0.00565 0.01347 D111 -3.13742 -0.00001 -0.00080 -0.00140 -0.00223 -3.13965 D112 -3.13483 0.00024 -0.00100 0.00693 0.00597 -3.12886 D113 0.00311 -0.00000 -0.00119 -0.00075 -0.00191 0.00120 D114 0.01239 -0.00024 -0.00014 -0.00832 -0.00849 0.00390 D115 -3.13709 -0.00031 -0.00065 -0.00979 -0.01042 3.13567 D116 -3.12555 0.00001 0.00005 -0.00065 -0.00063 -3.12618 D117 0.00815 -0.00006 -0.00046 -0.00212 -0.00256 0.00560 D118 -0.03113 -0.00015 0.00102 -0.00113 -0.00008 -0.03121 D119 3.12909 -0.00036 -0.00118 -0.01108 -0.01216 3.11693 D120 3.11833 -0.00008 0.00153 0.00033 0.00184 3.12017 D121 -0.00464 -0.00029 -0.00068 -0.00962 -0.01024 -0.01488 D122 -3.13257 -0.00037 -0.00772 -0.01914 -0.02689 3.12373 D123 0.00756 -0.00016 -0.00699 -0.01008 -0.01710 -0.00954 D124 0.02328 0.00004 0.00125 0.00722 0.00844 0.03172 D125 -3.11978 0.00025 0.00197 0.01628 0.01823 -3.10155 D126 3.13065 0.00040 0.00766 0.02007 0.02765 -3.12489 D127 -0.03087 0.00028 0.01167 0.01794 0.02953 -0.00134 D128 -0.02429 0.00000 -0.00080 -0.00465 -0.00543 -0.02971 D129 3.09738 -0.00013 0.00320 -0.00679 -0.00354 3.09384 D130 -0.00617 -0.00003 -0.00179 -0.00451 -0.00631 -0.01248 D131 3.13884 0.00006 0.00027 0.00056 0.00082 3.13966 D132 3.13687 -0.00024 -0.00251 -0.01344 -0.01598 3.12089 D133 -0.00131 -0.00015 -0.00044 -0.00838 -0.00885 -0.01015 D134 -0.01038 -0.00003 0.00185 -0.00095 0.00090 -0.00948 D135 3.13192 0.00019 0.00308 0.00811 0.01119 -3.14007 D136 3.12778 -0.00012 -0.00023 -0.00605 -0.00629 3.12149 D137 -0.01311 0.00010 0.00101 0.00301 0.00401 -0.00910 D138 0.00941 0.00007 -0.00141 0.00350 0.00209 0.01150 D139 -3.12584 0.00009 -0.00137 0.00420 0.00282 -3.12302 D140 -3.13289 -0.00016 -0.00264 -0.00556 -0.00821 -3.14110 D141 0.01505 -0.00014 -0.00261 -0.00487 -0.00748 0.00756 D142 0.00816 -0.00005 0.00090 -0.00065 0.00024 0.00840 D143 -3.11331 0.00008 -0.00317 0.00153 -0.00165 -3.11496 D144 -3.13975 -0.00007 0.00087 -0.00134 -0.00048 -3.14023 D145 0.02197 0.00006 -0.00320 0.00084 -0.00237 0.01960 D146 -3.11206 0.00017 0.00049 -0.00746 -0.00710 -3.11916 D147 0.03464 -0.00012 0.00384 -0.01290 -0.00918 0.02547 D148 -0.00017 0.00003 0.00021 0.00580 0.00604 0.00587 D149 -3.13666 -0.00026 0.00355 0.00036 0.00396 -3.13269 D150 3.12047 0.00012 0.00053 0.01293 0.01338 3.13385 D151 -0.01246 0.00024 -0.00011 0.01919 0.01903 0.00657 D152 0.01081 0.00007 0.00085 -0.00186 -0.00103 0.00979 D153 -3.12211 0.00018 0.00021 0.00440 0.00462 -3.11749 D154 -0.00742 -0.00014 -0.00016 -0.00634 -0.00652 -0.01393 D155 3.13909 -0.00023 -0.00054 -0.00862 -0.00916 3.12993 D156 3.12911 0.00015 -0.00347 -0.00095 -0.00446 3.12465 D157 -0.00757 0.00006 -0.00385 -0.00323 -0.00710 -0.01467 D158 0.00439 0.00014 -0.00096 0.00278 0.00184 0.00624 D159 -3.13348 -0.00007 -0.00167 -0.00257 -0.00422 -3.13771 D160 3.14103 0.00024 -0.00057 0.00510 0.00452 -3.13764 D161 0.00315 0.00003 -0.00129 -0.00025 -0.00155 0.00160 D162 0.00617 -0.00005 0.00202 0.00109 0.00313 0.00929 D163 3.13731 -0.00006 0.00077 -0.00003 0.00074 3.13806 D164 -3.13914 0.00016 0.00274 0.00644 0.00919 -3.12995 D165 -0.00800 0.00015 0.00149 0.00532 0.00681 -0.00119 D166 -0.01398 -0.00006 -0.00198 -0.00151 -0.00351 -0.01749 D167 3.11890 -0.00018 -0.00134 -0.00780 -0.00918 3.10973 D168 3.13795 -0.00004 -0.00074 -0.00036 -0.00109 3.13686 D169 -0.01235 -0.00016 -0.00010 -0.00665 -0.00676 -0.01911 Item Value Threshold Converged? Maximum Force 0.005837 0.000450 NO RMS Force 0.000713 0.000300 NO Maximum Displacement 0.347954 0.001800 NO RMS Displacement 0.053106 0.001200 NO Predicted change in Energy=-6.614265D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C24H25OP Framework group C1[X(C24H25OP)] Deg. of freedom 147 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 -0.038592 0.084293 -0.171335 2 6 0 -1.201417 0.252355 -1.714996 3 6 0 -2.367681 0.586651 -0.795592 4 6 0 -3.604199 -0.365988 -0.776803 5 6 0 -4.859597 0.539975 -0.790691 6 6 0 -4.348978 1.901090 -0.285180 7 6 0 -2.974814 1.998348 -0.957587 8 1 0 -3.106184 2.216270 -2.027412 9 1 0 -2.315209 2.765527 -0.538764 10 1 0 -5.017722 2.733369 -0.530948 11 1 0 -4.225427 1.878793 0.805278 12 1 0 -5.234828 0.652680 -1.816646 13 1 0 -5.680465 0.132223 -0.190962 14 1 0 -3.568555 -0.958881 0.140644 15 1 0 -3.596124 -1.071064 -1.615064 16 8 0 -1.629644 0.510578 0.454917 17 1 0 -1.292909 -0.681442 -2.279086 18 1 0 -0.913087 1.051138 -2.404518 19 6 0 1.527330 0.463995 -1.228871 20 6 0 2.398061 1.523239 -0.940852 21 6 0 3.427383 1.881118 -1.818293 22 6 0 3.614588 1.182496 -3.007223 23 6 0 2.751891 0.129302 -3.322159 24 6 0 1.716167 -0.208770 -2.454063 25 1 0 1.047823 -1.017023 -2.737406 26 1 0 2.881171 -0.423103 -4.249883 27 1 0 4.415249 1.458985 -3.688401 28 1 0 4.082207 2.710990 -1.563354 29 1 0 2.282705 2.086203 -0.021096 30 6 0 0.059366 -1.737821 0.157894 31 6 0 1.099134 -2.561736 -0.298981 32 6 0 1.115950 -3.923387 0.006870 33 6 0 0.104027 -4.483923 0.786053 34 6 0 -0.920518 -3.669543 1.267546 35 6 0 -0.940550 -2.308627 0.960980 36 1 0 -1.724385 -1.673325 1.356905 37 1 0 -1.705834 -4.090567 1.890278 38 1 0 0.120204 -5.544397 1.024008 39 1 0 1.930355 -4.543665 -0.358995 40 1 0 1.906813 -2.145442 -0.889913 41 6 0 0.695463 0.783848 1.429212 42 6 0 1.884728 0.217686 1.915726 43 6 0 2.463992 0.666835 3.101570 44 6 0 1.870345 1.707878 3.818710 45 6 0 0.694112 2.284722 3.341828 46 6 0 0.105984 1.819990 2.162933 47 1 0 -0.823593 2.254909 1.816638 48 1 0 0.221055 3.093685 3.893367 49 1 0 2.320191 2.064052 4.742035 50 1 0 3.379329 0.205202 3.463544 51 1 0 2.368654 -0.582529 1.362251 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2086415 0.1659416 0.1616435 Standard basis: 6-31G(d) (6D, 7F) There are 444 symmetry adapted cartesian basis functions of A symmetry. There are 444 symmetry adapted basis functions of A symmetry. 444 basis functions, 852 primitive gaussians, 444 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2515.2681584284 Hartrees. NAtoms= 51 NActive= 51 NUniq= 51 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= 444 RedAO= T EigKep= 4.77D-04 NBF= 444 NBsUse= 444 1.00D-06 EigRej= -1.00D+00 NBFU= 444 Initial guess from the checkpoint file: "/scratch/webmo-5066/610391/Gau-1195.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999682 -0.018454 0.005903 -0.016159 Ang= -2.89 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1346.13978947 A.U. after 12 cycles NFock= 12 Conv=0.85D-08 -V/T= 2.0083 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 -0.002424449 0.001274789 0.002142460 2 6 -0.000302386 0.000171205 -0.000814338 3 6 0.000150456 0.000446501 -0.000644559 4 6 0.000009964 -0.000310804 -0.000029711 5 6 -0.000030620 -0.000105663 0.000057148 6 6 -0.000022052 0.000003056 0.000015983 7 6 -0.000085664 0.000061148 0.000182801 8 1 0.000035083 -0.000117984 -0.000055906 9 1 -0.000023466 -0.000092996 0.000006845 10 1 -0.000007261 -0.000021628 -0.000002731 11 1 0.000009887 0.000008969 0.000049274 12 1 0.000060279 -0.000129707 -0.000028701 13 1 0.000124240 0.000154724 -0.000062852 14 1 -0.000049645 -0.000258835 -0.000316017 15 1 0.000000392 0.000384412 0.000036132 16 8 0.001386045 -0.000353501 0.000042943 17 1 -0.000167359 0.000176055 0.000090801 18 1 0.000155452 0.000142172 -0.000168678 19 6 -0.000171756 -0.001347490 0.000391668 20 6 0.000364341 0.000569503 -0.000635819 21 6 0.000670465 0.000579062 -0.000327360 22 6 -0.000608945 -0.000076755 0.000336371 23 6 -0.000479791 0.000542770 0.000074186 24 6 0.001357624 -0.000395421 -0.000013763 25 1 0.000161875 -0.000194752 0.000387902 26 1 0.000085393 -0.000095088 -0.000041961 27 1 -0.000054483 -0.000154599 -0.000151387 28 1 -0.000030522 -0.000023854 0.000133321 29 1 0.000275186 -0.000191392 0.000148622 30 6 0.000211440 -0.000067295 -0.000975458 31 6 -0.000087863 0.000612895 0.000567899 32 6 -0.000343410 -0.000404427 -0.000613168 33 6 -0.000537538 -0.000165390 -0.000167767 34 6 0.000743620 0.000063625 0.000152737 35 6 0.000093364 -0.000216650 0.000303672 36 1 0.000110693 0.000119562 0.000329538 37 1 -0.000034703 0.000079109 0.000006098 38 1 0.000040964 0.000034485 0.000057025 39 1 0.000032024 0.000006095 0.000119019 40 1 -0.000041896 -0.000287523 -0.000035148 41 6 -0.001445754 -0.001435523 -0.000573325 42 6 -0.000417806 0.000562965 -0.000547597 43 6 -0.000063723 -0.000102903 -0.000144541 44 6 0.000181240 0.000143661 0.000086792 45 6 0.000882380 0.000041017 -0.000715900 46 6 -0.000043224 0.000772388 0.001585861 47 1 -0.000029728 -0.000214687 0.000080778 48 1 -0.000084798 0.000043079 -0.000036249 49 1 -0.000104745 0.000017867 -0.000005176 50 1 0.000045616 -0.000034972 0.000009581 51 1 0.000505564 -0.000211274 -0.000287344 ------------------------------------------------------------------- Cartesian Forces: Max 0.002424449 RMS 0.000494439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002784399 RMS 0.000335234 Search for a local minimum. Step number 14 out of a maximum of 306 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 12 13 14 DE= -7.36D-04 DEPred=-6.61D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 2.80D-01 DXNew= 4.2455D+00 8.3863D-01 Trust test= 1.11D+00 RLast= 2.80D-01 DXMaxT set to 2.52D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00144 0.00367 0.00531 0.00597 0.00926 Eigenvalues --- 0.01160 0.01673 0.01698 0.01887 0.02036 Eigenvalues --- 0.02148 0.02189 0.02486 0.02770 0.02830 Eigenvalues --- 0.02847 0.02849 0.02852 0.02854 0.02855 Eigenvalues --- 0.02855 0.02855 0.02856 0.02856 0.02856 Eigenvalues --- 0.02857 0.02857 0.02857 0.02858 0.02858 Eigenvalues --- 0.02859 0.02865 0.02867 0.02922 0.02978 Eigenvalues --- 0.03014 0.03374 0.03802 0.04091 0.04177 Eigenvalues --- 0.04314 0.04507 0.04919 0.05020 0.05240 Eigenvalues --- 0.05369 0.05599 0.05695 0.06148 0.06605 Eigenvalues --- 0.06638 0.06964 0.07032 0.07359 0.07642 Eigenvalues --- 0.08657 0.09148 0.10142 0.11089 0.11860 Eigenvalues --- 0.12116 0.13924 0.14426 0.15925 0.15984 Eigenvalues --- 0.15987 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16007 0.16035 0.16066 Eigenvalues --- 0.16075 0.16156 0.16170 0.19443 0.20416 Eigenvalues --- 0.20437 0.21565 0.21979 0.22000 0.22005 Eigenvalues --- 0.22007 0.22017 0.22105 0.23036 0.23119 Eigenvalues --- 0.23407 0.23623 0.24171 0.25615 0.26282 Eigenvalues --- 0.27008 0.27599 0.27881 0.28042 0.29179 Eigenvalues --- 0.29364 0.29931 0.31419 0.31914 0.31934 Eigenvalues --- 0.31960 0.31980 0.32036 0.32105 0.32163 Eigenvalues --- 0.32231 0.32320 0.32357 0.32676 0.33239 Eigenvalues --- 0.33243 0.33246 0.33250 0.33254 0.33258 Eigenvalues --- 0.33261 0.33269 0.33432 0.33474 0.33589 Eigenvalues --- 0.33696 0.34023 0.36905 0.42761 0.50449 Eigenvalues --- 0.50541 0.50596 0.50881 0.51267 0.52106 Eigenvalues --- 0.55818 0.56197 0.56551 0.56685 0.56719 Eigenvalues --- 0.56736 0.56761 0.56787 0.56836 0.56912 Eigenvalues --- 0.57078 0.57358 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 RFO step: Lambda=-4.62936660D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.03086 -1.03086 Iteration 1 RMS(Cart)= 0.08015671 RMS(Int)= 0.00155002 Iteration 2 RMS(Cart)= 0.00283520 RMS(Int)= 0.00007671 Iteration 3 RMS(Cart)= 0.00000382 RMS(Int)= 0.00007668 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007668 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.66592 -0.00106 -0.01939 0.00542 -0.01404 3.65188 R2 3.33008 0.00065 0.01199 -0.00141 0.01054 3.34062 R3 3.64216 -0.00174 0.00005 -0.00304 -0.00299 3.63917 R4 3.50395 0.00022 0.00285 -0.00229 0.00057 3.50451 R5 3.58050 0.00002 0.00207 -0.00199 0.00008 3.58058 R6 2.87663 0.00062 -0.00138 0.00216 0.00083 2.87746 R7 2.06884 0.00001 0.00246 -0.00190 0.00056 2.06939 R8 2.06718 0.00001 0.00319 -0.00211 0.00108 2.06826 R9 2.94994 0.00006 0.00249 -0.00199 0.00048 2.95042 R10 2.92006 -0.00009 0.00277 -0.00299 -0.00021 2.91985 R11 2.74776 -0.00056 -0.01015 0.00283 -0.00724 2.74051 R12 2.92571 0.00007 -0.00167 0.00205 0.00036 2.92607 R13 2.06534 0.00037 0.00004 0.00123 0.00126 2.06661 R14 2.06999 -0.00016 0.00141 -0.00129 0.00012 2.07011 R15 2.90853 0.00002 -0.00042 0.00112 0.00072 2.90924 R16 2.07533 -0.00006 0.00095 -0.00077 0.00017 2.07550 R17 2.06989 -0.00003 0.00117 -0.00088 0.00029 2.07017 R18 2.89685 0.00009 -0.00064 0.00074 0.00010 2.89695 R19 2.07036 -0.00002 0.00110 -0.00076 0.00033 2.07069 R20 2.07428 -0.00004 0.00038 -0.00041 -0.00003 2.07425 R21 2.07808 -0.00010 0.00035 -0.00047 -0.00012 2.07796 R22 2.06928 -0.00008 0.00175 -0.00134 0.00042 2.06969 R23 2.64772 0.00063 0.00124 -0.00035 0.00092 2.64864 R24 2.66536 -0.00092 -0.00153 0.00025 -0.00125 2.66411 R25 2.64392 0.00015 -0.00017 0.00071 0.00053 2.64445 R26 2.04945 0.00011 0.00137 -0.00114 0.00023 2.04968 R27 2.62983 0.00089 0.00056 0.00039 0.00093 2.63075 R28 2.05492 -0.00008 0.00133 -0.00111 0.00021 2.05513 R29 2.64065 0.00026 -0.00070 0.00098 0.00025 2.64090 R30 2.05408 -0.00006 0.00127 -0.00105 0.00022 2.05430 R31 2.63250 0.00066 0.00226 -0.00108 0.00119 2.63368 R32 2.05497 -0.00007 0.00138 -0.00116 0.00021 2.05519 R33 2.05298 0.00033 0.00151 -0.00032 0.00119 2.05417 R34 2.65147 0.00024 -0.00221 0.00146 -0.00073 2.65075 R35 2.65276 0.00012 0.00460 -0.00220 0.00243 2.65519 R36 2.63745 0.00064 0.00118 0.00025 0.00143 2.63888 R37 2.04828 -0.00019 -0.00059 -0.00004 -0.00064 2.04764 R38 2.63569 0.00020 -0.00080 0.00067 -0.00015 2.63553 R39 2.05438 -0.00007 0.00155 -0.00126 0.00030 2.05468 R40 2.63530 0.00069 0.00075 0.00065 0.00138 2.63668 R41 2.05406 -0.00006 0.00107 -0.00091 0.00016 2.05422 R42 2.63648 -0.00011 0.00008 -0.00076 -0.00068 2.63579 R43 2.05431 -0.00008 0.00155 -0.00127 0.00028 2.05460 R44 2.04821 0.00022 0.00145 -0.00007 0.00138 2.04959 R45 2.65342 0.00066 -0.00128 0.00151 0.00024 2.65366 R46 2.64523 0.00075 -0.00981 0.00690 -0.00289 2.64233 R47 2.63446 0.00023 0.00200 -0.00130 0.00070 2.63516 R48 2.05352 -0.00037 -0.00346 0.00218 -0.00128 2.05224 R49 2.63918 0.00033 0.00043 0.00028 0.00070 2.63988 R50 2.05448 -0.00003 0.00167 -0.00127 0.00040 2.05488 R51 2.63458 0.00003 -0.00071 0.00034 -0.00039 2.63420 R52 2.05429 -0.00004 0.00118 -0.00093 0.00024 2.05453 R53 2.63998 0.00085 0.00255 -0.00024 0.00231 2.64230 R54 2.05485 -0.00006 0.00135 -0.00113 0.00022 2.05507 R55 2.04683 0.00005 -0.00028 0.00001 -0.00027 2.04657 A1 1.28766 0.00029 -0.00185 0.00147 -0.00047 1.28719 A2 1.60413 -0.00025 -0.00578 0.01178 0.00625 1.61038 A3 1.83184 0.00014 0.01909 -0.00606 0.01303 1.84487 A4 2.63095 -0.00038 -0.00697 -0.00579 -0.01288 2.61807 A5 2.64857 -0.00006 0.00682 0.00670 0.01343 2.66200 A6 1.79499 -0.00042 -0.00023 -0.01150 -0.01173 1.78325 A7 1.53106 -0.00049 -0.00620 0.00080 -0.00537 1.52569 A8 1.82152 0.00053 -0.00725 0.00762 0.00037 1.82189 A9 1.64687 0.00024 0.01679 -0.01678 -0.00002 1.64685 A10 1.76437 0.00012 -0.01563 0.01223 -0.00340 1.76097 A11 1.56846 -0.00010 0.00593 -0.00280 0.00270 1.57115 A12 1.96731 -0.00006 0.00166 0.00062 0.00227 1.96958 A13 1.98979 0.00007 -0.00726 0.00310 -0.00394 1.98585 A14 2.02027 -0.00002 0.00584 -0.00610 -0.00012 2.02014 A15 2.00676 0.00012 0.00067 0.00153 0.00233 2.00909 A16 1.89661 -0.00002 -0.00520 0.00284 -0.00246 1.89415 A17 2.07160 -0.00005 -0.01475 0.00701 -0.00769 2.06391 A18 2.02454 -0.00001 0.00685 -0.00146 0.00549 2.03003 A19 1.69015 0.00023 -0.00148 0.00167 0.00004 1.69019 A20 1.82095 0.00006 0.00017 0.00012 0.00017 1.82112 A21 1.93882 -0.00026 0.00835 -0.00823 0.00023 1.93905 A22 1.91494 0.00001 0.00255 -0.00021 0.00232 1.91725 A23 1.85989 0.00000 -0.00126 0.00133 -0.00011 1.85979 A24 1.89159 -0.00007 0.00280 -0.00256 0.00029 1.89189 A25 1.95817 -0.00010 -0.00157 -0.00137 -0.00292 1.95525 A26 1.92988 0.00007 0.00685 -0.00108 0.00579 1.93567 A27 1.95602 0.00004 -0.00283 0.00118 -0.00159 1.95444 A28 1.86813 0.00005 -0.00351 0.00228 -0.00125 1.86688 A29 1.81886 -0.00006 0.00359 0.00012 0.00358 1.82244 A30 1.92355 -0.00000 -0.00120 0.00009 -0.00109 1.92246 A31 1.96593 0.00011 -0.00096 0.00147 0.00056 1.96649 A32 1.90649 0.00003 -0.00172 0.00069 -0.00098 1.90551 A33 1.98013 -0.00006 0.00025 -0.00162 -0.00135 1.97879 A34 1.86884 -0.00002 -0.00004 -0.00070 -0.00076 1.86808 A35 1.78179 0.00009 0.00157 0.00111 0.00261 1.78441 A36 1.97754 -0.00002 -0.00276 0.00123 -0.00151 1.97603 A37 1.92374 -0.00004 0.00167 -0.00119 0.00049 1.92423 A38 1.98295 -0.00001 -0.00195 0.00142 -0.00050 1.98245 A39 1.91362 -0.00003 0.00061 -0.00150 -0.00089 1.91273 A40 1.88283 0.00001 0.00100 -0.00110 -0.00011 1.88271 A41 1.82168 -0.00004 -0.00310 0.00046 -0.00271 1.81897 A42 1.90707 -0.00004 0.00348 -0.00124 0.00227 1.90934 A43 1.94260 0.00002 -0.00229 0.00075 -0.00154 1.94106 A44 1.90945 0.00003 0.00441 -0.00190 0.00251 1.91196 A45 2.00056 -0.00000 -0.00196 0.00104 -0.00090 1.99967 A46 1.88097 0.00003 -0.00016 0.00071 0.00054 1.88151 A47 1.73686 -0.00042 -0.00266 -0.00083 -0.00406 1.73280 A48 2.14250 -0.00055 -0.00551 0.00639 0.00062 2.14311 A49 2.08454 -0.00020 0.01210 -0.01055 0.00133 2.08587 A50 2.04425 0.00072 -0.00126 0.00192 0.00052 2.04477 A51 2.11960 -0.00023 0.00163 -0.00140 0.00027 2.11987 A52 2.09516 -0.00021 0.00235 -0.00246 -0.00014 2.09503 A53 2.06842 0.00044 -0.00398 0.00386 -0.00014 2.06829 A54 2.10174 -0.00032 -0.00071 -0.00019 -0.00092 2.10082 A55 2.08427 0.00022 0.00003 0.00046 0.00049 2.08476 A56 2.09717 0.00010 0.00069 -0.00027 0.00043 2.09760 A57 2.08044 0.00009 -0.00061 0.00082 0.00016 2.08059 A58 2.10225 0.00001 0.00034 -0.00008 0.00027 2.10251 A59 2.10044 -0.00010 0.00022 -0.00068 -0.00046 2.09999 A60 2.09610 0.00008 0.00097 -0.00055 0.00041 2.09651 A61 2.09641 0.00007 0.00025 0.00038 0.00063 2.09704 A62 2.09064 -0.00015 -0.00123 0.00018 -0.00105 2.08959 A63 2.12362 -0.00035 -0.00023 -0.00052 -0.00073 2.12289 A64 2.09331 0.00008 0.00211 -0.00109 0.00097 2.09428 A65 2.06624 0.00027 -0.00175 0.00157 -0.00023 2.06601 A66 2.16323 0.00092 0.00140 0.00600 0.00719 2.17041 A67 2.05277 -0.00114 0.00108 -0.00862 -0.00777 2.04501 A68 2.06617 0.00022 -0.00344 0.00386 0.00032 2.06649 A69 2.10652 -0.00017 0.00254 -0.00290 -0.00033 2.10620 A70 2.09924 0.00031 -0.00267 0.00373 0.00100 2.10025 A71 2.07739 -0.00014 0.00011 -0.00080 -0.00075 2.07664 A72 2.10108 -0.00009 0.00055 -0.00028 0.00027 2.10135 A73 2.08510 0.00002 -0.00106 0.00031 -0.00076 2.08434 A74 2.09696 0.00007 0.00046 0.00004 0.00049 2.09745 A75 2.08429 0.00006 -0.00155 0.00166 0.00008 2.08437 A76 2.09856 0.00001 0.00016 -0.00018 -0.00003 2.09852 A77 2.10029 -0.00007 0.00134 -0.00137 -0.00005 2.10024 A78 2.09940 -0.00006 0.00081 -0.00087 -0.00006 2.09934 A79 2.09711 0.00006 -0.00048 0.00073 0.00025 2.09736 A80 2.08666 0.00000 -0.00033 0.00015 -0.00018 2.08648 A81 2.10845 0.00005 0.00092 -0.00108 -0.00012 2.10833 A82 2.07804 -0.00018 -0.00108 -0.00079 -0.00190 2.07614 A83 2.09656 0.00014 0.00020 0.00193 0.00210 2.09866 A84 2.06231 0.00278 0.00905 -0.00179 0.00716 2.06946 A85 2.15667 -0.00271 -0.01731 0.00640 -0.01101 2.14566 A86 2.06408 -0.00008 0.00856 -0.00454 0.00398 2.06806 A87 2.11385 -0.00020 -0.00678 0.00320 -0.00357 2.11028 A88 2.09166 0.00035 0.00280 -0.00117 0.00160 2.09326 A89 2.07768 -0.00015 0.00399 -0.00201 0.00196 2.07964 A90 2.09477 0.00026 0.00106 -0.00017 0.00089 2.09565 A91 2.09006 -0.00011 0.00309 -0.00204 0.00105 2.09112 A92 2.09836 -0.00014 -0.00414 0.00220 -0.00194 2.09642 A93 2.08449 0.00019 0.00086 0.00022 0.00106 2.08555 A94 2.09957 -0.00018 0.00008 -0.00080 -0.00072 2.09885 A95 2.09912 -0.00001 -0.00094 0.00059 -0.00035 2.09877 A96 2.10156 -0.00025 -0.00148 0.00006 -0.00142 2.10014 A97 2.09596 0.00008 -0.00308 0.00210 -0.00098 2.09498 A98 2.08559 0.00017 0.00454 -0.00213 0.00241 2.08800 A99 2.10746 0.00008 -0.00229 0.00131 -0.00098 2.10649 A100 2.08409 -0.00019 0.00152 -0.00054 0.00094 2.08504 A101 2.09154 0.00012 0.00072 -0.00079 -0.00010 2.09144 D1 -0.00713 -0.00009 -0.00392 -0.02707 -0.03093 -0.03806 D2 -2.06728 -0.00000 -0.01352 -0.01913 -0.03258 -2.09986 D3 2.04305 0.00002 -0.00183 -0.02605 -0.02790 2.01516 D4 -2.71699 -0.00001 -0.01640 -0.02682 -0.04313 -2.76012 D5 1.50604 0.00007 -0.02600 -0.01888 -0.04478 1.46126 D6 -0.66681 0.00009 -0.01431 -0.02580 -0.04009 -0.70690 D7 1.72631 -0.00051 -0.00936 -0.03746 -0.04685 1.67947 D8 -0.33384 -0.00042 -0.01895 -0.02952 -0.04850 -0.38233 D9 -2.50669 -0.00040 -0.00726 -0.03644 -0.04381 -2.55050 D10 -0.92938 -0.00014 0.00531 -0.04276 -0.03740 -0.96679 D11 -2.98954 -0.00006 -0.00429 -0.03482 -0.03905 -3.02859 D12 1.12080 -0.00004 0.00740 -0.04174 -0.03436 1.08643 D13 0.00756 0.00009 0.00417 0.02873 0.03293 0.04049 D14 1.09111 0.00021 -0.02282 0.05254 0.02968 1.12079 D15 -1.77414 -0.00021 -0.01572 0.03201 0.01635 -1.75779 D16 2.74873 -0.00022 0.00171 0.01933 0.02099 2.76972 D17 2.13937 0.00001 0.01849 0.02763 0.04610 2.18547 D18 -0.83220 0.00014 -0.01574 0.04331 0.02750 -0.80470 D19 1.12545 -0.00021 0.04257 0.00605 0.04871 1.17416 D20 -1.84612 -0.00008 0.00834 0.02173 0.03011 -1.81600 D21 -2.29432 0.00014 0.03592 0.02542 0.06140 -2.23291 D22 1.01730 0.00027 0.00169 0.04110 0.04280 1.06011 D23 -0.50307 0.00040 0.02345 0.03449 0.05791 -0.44516 D24 2.80855 0.00053 -0.01078 0.05017 0.03931 2.84785 D25 1.68565 0.00004 -0.03754 -0.00591 -0.04325 1.64241 D26 -1.50517 0.00018 -0.07373 0.02426 -0.04931 -1.55447 D27 3.01854 0.00027 -0.03624 -0.00793 -0.04431 2.97423 D28 -0.17228 0.00041 -0.07244 0.02225 -0.05037 -0.22265 D29 0.01064 0.00011 -0.03478 -0.01908 -0.05384 -0.04319 D30 3.10301 0.00025 -0.07098 0.01110 -0.05990 3.04311 D31 -1.69067 -0.00029 -0.04636 -0.00656 -0.05293 -1.74361 D32 1.40169 -0.00016 -0.08256 0.02362 -0.05899 1.34270 D33 -2.80417 -0.00014 -0.04889 -0.02308 -0.07197 -2.87614 D34 0.35494 -0.00024 -0.06372 -0.02754 -0.09118 0.26375 D35 2.60667 -0.00031 -0.04019 -0.03772 -0.07791 2.52875 D36 -0.51741 -0.00041 -0.05502 -0.04218 -0.09713 -0.61454 D37 -1.02748 -0.00040 -0.03300 -0.03189 -0.06487 -1.09235 D38 2.13163 -0.00050 -0.04783 -0.03635 -0.08408 2.04755 D39 0.81515 0.00022 -0.03858 -0.02619 -0.06495 0.75020 D40 -2.30893 0.00011 -0.05341 -0.03066 -0.08416 -2.39309 D41 -2.06164 0.00028 0.00190 0.03756 0.03952 -2.02211 D42 2.03090 0.00025 0.00924 0.03193 0.04131 2.07221 D43 0.00835 0.00010 0.00462 0.03171 0.03651 0.04487 D44 -0.04893 0.00015 0.00818 0.03539 0.04350 -0.00543 D45 -2.23958 0.00012 0.01552 0.02976 0.04529 -2.19429 D46 2.02106 -0.00003 0.01090 0.02955 0.04049 2.06155 D47 2.18652 0.00022 0.00684 0.03516 0.04202 2.22854 D48 -0.00413 0.00019 0.01418 0.02953 0.04381 0.03968 D49 -2.02668 0.00005 0.00957 0.02932 0.03901 -1.98766 D50 -2.37817 -0.00001 -0.01362 -0.01340 -0.02713 -2.40530 D51 1.82767 -0.00007 -0.02246 -0.01151 -0.03405 1.79362 D52 -0.23127 -0.00002 -0.01899 -0.01188 -0.03098 -0.26225 D53 -0.09239 -0.00001 -0.01593 -0.00962 -0.02554 -0.11793 D54 -2.16974 -0.00007 -0.02477 -0.00773 -0.03246 -2.20220 D55 2.05451 -0.00002 -0.02130 -0.00810 -0.02939 2.02512 D56 1.96967 -0.00009 -0.00873 -0.01389 -0.02260 1.94707 D57 -0.10768 -0.00014 -0.01757 -0.01200 -0.02952 -0.13720 D58 -2.16662 -0.00010 -0.01410 -0.01237 -0.02644 -2.19306 D59 2.83082 -0.00007 -0.00377 0.01369 0.00991 2.84072 D60 0.79002 -0.00006 -0.00888 0.01622 0.00736 0.79738 D61 -1.28525 -0.00009 -0.00950 0.01568 0.00620 -1.27905 D62 0.51777 -0.00005 0.01077 0.00516 0.01592 0.53369 D63 -1.52303 -0.00004 0.00566 0.00769 0.01338 -1.50965 D64 2.68489 -0.00007 0.00504 0.00715 0.01221 2.69710 D65 -1.56058 0.00021 -0.00032 0.01483 0.01442 -1.54616 D66 2.68181 0.00022 -0.00543 0.01737 0.01188 2.69369 D67 0.60654 0.00019 -0.00605 0.01683 0.01071 0.61725 D68 -0.00932 -0.00011 -0.00512 -0.03542 -0.04038 -0.04970 D69 2.16131 -0.00015 -0.01939 -0.02983 -0.04908 2.11224 D70 -2.11758 -0.00021 -0.01296 -0.03453 -0.04737 -2.16495 D71 -0.36331 0.00004 0.01469 0.01069 0.02535 -0.33796 D72 1.68028 0.00004 0.01406 0.01160 0.02564 1.70591 D73 -2.51705 0.00009 0.01255 0.01174 0.02429 -2.49276 D74 1.68889 0.00001 0.02092 0.00783 0.02873 1.71763 D75 -2.55071 0.00001 0.02030 0.00874 0.02902 -2.52169 D76 -0.46485 0.00005 0.01879 0.00889 0.02767 -0.43718 D77 -2.51155 0.00014 0.01927 0.01076 0.03003 -2.48152 D78 -0.46796 0.00014 0.01864 0.01167 0.03031 -0.43765 D79 1.61789 0.00019 0.01713 0.01182 0.02896 1.64686 D80 0.67969 -0.00005 -0.00659 -0.00805 -0.01467 0.66502 D81 2.81893 -0.00002 -0.00940 -0.00496 -0.01438 2.80455 D82 -1.35257 -0.00005 -0.00880 -0.00640 -0.01521 -1.36778 D83 -1.37568 -0.00003 -0.00628 -0.00854 -0.01483 -1.39051 D84 0.76356 0.00000 -0.00909 -0.00545 -0.01454 0.74902 D85 2.87525 -0.00003 -0.00850 -0.00689 -0.01537 2.85987 D86 2.82417 0.00001 -0.00520 -0.00709 -0.01232 2.81185 D87 -1.31977 0.00004 -0.00801 -0.00400 -0.01203 -1.33180 D88 0.79192 0.00001 -0.00741 -0.00544 -0.01286 0.77905 D89 -0.74679 0.00004 -0.00155 0.00119 -0.00034 -0.74713 D90 1.29237 -0.00001 0.00291 -0.00088 0.00203 1.29439 D91 -2.87620 0.00005 0.00466 -0.00068 0.00399 -2.87221 D92 -2.88234 0.00002 0.00181 -0.00178 0.00005 -2.88229 D93 -0.84319 -0.00003 0.00628 -0.00385 0.00242 -0.84077 D94 1.27143 0.00002 0.00802 -0.00364 0.00438 1.27581 D95 1.29278 0.00003 0.00141 -0.00024 0.00117 1.29396 D96 -2.95125 -0.00002 0.00587 -0.00231 0.00354 -2.94771 D97 -0.83663 0.00004 0.00762 -0.00211 0.00551 -0.83113 D98 -2.99698 0.00008 -0.04942 0.02448 -0.02477 -3.02175 D99 0.14467 0.00001 -0.04560 0.01764 -0.02781 0.11686 D100 -0.02173 -0.00013 -0.01446 0.00798 -0.00651 -0.02824 D101 3.11992 -0.00020 -0.01064 0.00114 -0.00955 3.11037 D102 3.02046 -0.00005 0.04319 -0.01808 0.02524 3.04570 D103 -0.12778 0.00001 0.05579 -0.02502 0.03089 -0.09689 D104 0.03945 0.00019 0.01147 -0.00380 0.00767 0.04712 D105 -3.10879 0.00025 0.02408 -0.01073 0.01332 -3.09547 D106 -0.00417 -0.00005 0.00608 -0.00655 -0.00044 -0.00460 D107 3.13816 -0.00001 0.00576 -0.00509 0.00067 3.13883 D108 3.13737 0.00002 0.00231 0.00018 0.00256 3.13993 D109 -0.00349 0.00006 0.00199 0.00164 0.00366 0.00018 D110 0.01347 0.00015 0.00582 0.00061 0.00642 0.01989 D111 -3.13965 0.00013 -0.00230 0.00575 0.00344 -3.13621 D112 -3.12886 0.00012 0.00615 -0.00087 0.00530 -3.12356 D113 0.00120 0.00010 -0.00197 0.00427 0.00232 0.00353 D114 0.00390 -0.00010 -0.00875 0.00351 -0.00526 -0.00136 D115 3.13567 -0.00009 -0.01074 0.00484 -0.00590 3.12978 D116 -3.12618 -0.00007 -0.00065 -0.00163 -0.00229 -3.12847 D117 0.00560 -0.00007 -0.00264 -0.00030 -0.00292 0.00267 D118 -0.03121 -0.00007 -0.00008 -0.00184 -0.00190 -0.03312 D119 3.11693 -0.00014 -0.01254 0.00501 -0.00747 3.10945 D120 3.12017 -0.00008 0.00190 -0.00317 -0.00128 3.11888 D121 -0.01488 -0.00015 -0.01056 0.00367 -0.00685 -0.02173 D122 3.12373 -0.00008 -0.02772 0.01554 -0.01219 3.11154 D123 -0.00954 -0.00000 -0.01763 0.01223 -0.00540 -0.01494 D124 0.03172 -0.00018 0.00870 -0.01453 -0.00585 0.02587 D125 -3.10155 -0.00011 0.01879 -0.01783 0.00094 -3.10061 D126 -3.12489 -0.00000 0.02850 -0.01684 0.01161 -3.11328 D127 -0.00134 0.00005 0.03044 -0.01260 0.01779 0.01645 D128 -0.02971 0.00015 -0.00559 0.01170 0.00614 -0.02357 D129 3.09384 0.00021 -0.00365 0.01594 0.01231 3.10615 D130 -0.01248 0.00011 -0.00650 0.00824 0.00174 -0.01075 D131 3.13966 0.00001 0.00085 0.00065 0.00150 3.14116 D132 3.12089 0.00004 -0.01647 0.01153 -0.00496 3.11593 D133 -0.01015 -0.00006 -0.00912 0.00394 -0.00519 -0.01535 D134 -0.00948 -0.00000 0.00093 0.00129 0.00221 -0.00727 D135 -3.14007 -0.00006 0.01154 -0.00915 0.00238 -3.13769 D136 3.12149 0.00009 -0.00648 0.00893 0.00244 3.12393 D137 -0.00910 0.00004 0.00413 -0.00150 0.00262 -0.00649 D138 0.01150 -0.00002 0.00216 -0.00408 -0.00193 0.00957 D139 -3.12302 -0.00006 0.00291 -0.00654 -0.00364 -3.12666 D140 -3.14110 0.00004 -0.00846 0.00637 -0.00210 3.13998 D141 0.00756 -0.00001 -0.00772 0.00391 -0.00381 0.00375 D142 0.00840 -0.00006 0.00025 -0.00257 -0.00232 0.00607 D143 -3.11496 -0.00011 -0.00170 -0.00682 -0.00854 -3.12350 D144 -3.14023 -0.00001 -0.00050 -0.00012 -0.00062 -3.14084 D145 0.01960 -0.00007 -0.00245 -0.00437 -0.00683 0.01277 D146 -3.11916 0.00001 -0.00732 -0.00375 -0.01132 -3.13048 D147 0.02547 -0.00024 -0.00946 -0.00972 -0.01939 0.00607 D148 0.00587 0.00008 0.00623 0.00059 0.00687 0.01274 D149 -3.13269 -0.00017 0.00409 -0.00539 -0.00120 -3.13390 D150 3.13385 0.00002 0.01379 0.00051 0.01415 -3.13519 D151 0.00657 0.00015 0.01962 0.00318 0.02268 0.02925 D152 0.00979 -0.00011 -0.00106 -0.00399 -0.00508 0.00470 D153 -3.11749 0.00002 0.00476 -0.00132 0.00345 -3.11404 D154 -0.01393 -0.00005 -0.00672 0.00161 -0.00514 -0.01908 D155 3.12993 -0.00009 -0.00944 0.00192 -0.00751 3.12242 D156 3.12465 0.00020 -0.00460 0.00754 0.00287 3.12752 D157 -0.01467 0.00016 -0.00732 0.00785 0.00050 -0.01417 D158 0.00624 0.00006 0.00190 -0.00043 0.00150 0.00774 D159 -3.13771 0.00002 -0.00435 0.00288 -0.00144 -3.13914 D160 -3.13764 0.00009 0.00466 -0.00075 0.00388 -3.13376 D161 0.00160 0.00006 -0.00160 0.00256 0.00094 0.00255 D162 0.00929 -0.00009 0.00322 -0.00297 0.00028 0.00957 D163 3.13806 0.00000 0.00077 0.00023 0.00099 3.13904 D164 -3.12995 -0.00005 0.00948 -0.00628 0.00322 -3.12673 D165 -0.00119 0.00004 0.00702 -0.00308 0.00393 0.00274 D166 -0.01749 0.00012 -0.00362 0.00524 0.00159 -0.01590 D167 3.10973 -0.00002 -0.00946 0.00257 -0.00697 3.10276 D168 3.13686 0.00003 -0.00113 0.00203 0.00091 3.13777 D169 -0.01911 -0.00011 -0.00697 -0.00065 -0.00765 -0.02676 Item Value Threshold Converged? Maximum Force 0.002784 0.000450 NO RMS Force 0.000335 0.000300 NO Maximum Displacement 0.339699 0.001800 NO RMS Displacement 0.080125 0.001200 NO Predicted change in Energy=-2.647452D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C24H25OP Framework group C1[X(C24H25OP)] Deg. of freedom 147 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 -0.029339 0.088190 -0.201990 2 6 0 -1.170031 0.171735 -1.759669 3 6 0 -2.344482 0.575498 -0.878638 4 6 0 -3.563897 -0.394742 -0.782195 5 6 0 -4.835300 0.486773 -0.845753 6 6 0 -4.342299 1.897770 -0.476815 7 6 0 -2.975548 1.955719 -1.168709 8 1 0 -3.116715 2.072123 -2.252987 9 1 0 -2.325902 2.768348 -0.826462 10 1 0 -5.028080 2.691535 -0.793574 11 1 0 -4.208772 1.981611 0.609448 12 1 0 -5.235502 0.500362 -1.868465 13 1 0 -5.635513 0.121413 -0.192861 14 1 0 -3.506074 -0.928082 0.170783 15 1 0 -3.550012 -1.152006 -1.573636 16 8 0 -1.613620 0.621456 0.373104 17 1 0 -1.266584 -0.793260 -2.268248 18 1 0 -0.860425 0.922243 -2.493672 19 6 0 1.563798 0.301398 -1.262664 20 6 0 2.507869 1.308630 -1.020393 21 6 0 3.581349 1.528130 -1.890871 22 6 0 3.739607 0.738322 -3.026298 23 6 0 2.800538 -0.260125 -3.298836 24 6 0 1.721570 -0.458855 -2.439365 25 1 0 0.991743 -1.222934 -2.694599 26 1 0 2.903211 -0.878742 -4.187404 27 1 0 4.575736 0.904210 -3.700934 28 1 0 4.293367 2.320635 -1.672499 29 1 0 2.414534 1.940788 -0.143970 30 6 0 -0.007483 -1.694368 0.309100 31 6 0 0.967675 -2.620359 -0.089921 32 6 0 0.929512 -3.938163 0.370481 33 6 0 -0.074247 -4.350910 1.246377 34 6 0 -1.037137 -3.432915 1.666979 35 6 0 -1.002794 -2.116807 1.206379 36 1 0 -1.741627 -1.399441 1.546759 37 1 0 -1.816892 -3.738064 2.360497 38 1 0 -0.099337 -5.376446 1.605983 39 1 0 1.695532 -4.639094 0.047823 40 1 0 1.771455 -2.318148 -0.750770 41 6 0 0.710589 0.910881 1.336129 42 6 0 1.822073 0.310825 1.949704 43 6 0 2.397234 0.867449 3.091590 44 6 0 1.883466 2.050309 3.628620 45 6 0 0.788577 2.661639 3.019841 46 6 0 0.200617 2.090519 1.887055 47 1 0 -0.671815 2.552677 1.441909 48 1 0 0.380037 3.581398 3.431899 49 1 0 2.331023 2.488101 4.517475 50 1 0 3.246446 0.378115 3.562565 51 1 0 2.241685 -0.601955 1.537204 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2107762 0.1654279 0.1615633 Standard basis: 6-31G(d) (6D, 7F) There are 444 symmetry adapted cartesian basis functions of A symmetry. There are 444 symmetry adapted basis functions of A symmetry. 444 basis functions, 852 primitive gaussians, 444 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2516.6559770211 Hartrees. NAtoms= 51 NActive= 51 NUniq= 51 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= 444 RedAO= T EigKep= 4.76D-04 NBF= 444 NBsUse= 444 1.00D-06 EigRej= -1.00D+00 NBFU= 444 Initial guess from the checkpoint file: "/scratch/webmo-5066/610391/Gau-1195.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.998537 0.051699 0.005420 0.014871 Ang= 6.20 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1346.14006613 A.U. after 12 cycles NFock= 12 Conv=0.90D-08 -V/T= 2.0083 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 -0.001360655 0.001082364 0.000759253 2 6 -0.001203694 -0.000894282 0.000099853 3 6 -0.000222258 0.000605922 0.000619628 4 6 0.000067082 -0.000463052 -0.000387283 5 6 0.000022694 -0.000119365 0.000486894 6 6 0.000230704 0.000041639 0.000011473 7 6 -0.000130192 -0.000127125 -0.000412866 8 1 -0.000034736 -0.000219217 -0.000025491 9 1 -0.000017747 -0.000129512 0.000151793 10 1 -0.000010857 -0.000078178 -0.000093386 11 1 -0.000112131 0.000048294 0.000057347 12 1 0.000089642 -0.000196960 -0.000099055 13 1 0.000069308 0.000255491 -0.000063394 14 1 -0.000103667 0.000067399 0.000450607 15 1 0.000137056 0.000292784 0.000154948 16 8 0.001371034 0.000420751 -0.001387379 17 1 -0.000090550 0.000428301 0.000360507 18 1 0.000587986 0.000108485 -0.000364885 19 6 0.000388474 -0.000956959 -0.000220255 20 6 -0.000028376 0.000838607 -0.000778179 21 6 0.000592899 0.000077336 -0.000215896 22 6 -0.000399476 -0.000113147 0.000482759 23 6 -0.000333274 0.000355784 0.000091870 24 6 0.000772073 -0.000421631 0.000263974 25 1 -0.000077192 -0.000035520 -0.000369608 26 1 0.000108091 0.000023396 -0.000100997 27 1 0.000035865 -0.000173935 -0.000101240 28 1 -0.000046301 -0.000109929 0.000179405 29 1 -0.000182942 -0.000270915 0.000141308 30 6 0.000748643 -0.000765348 -0.000465344 31 6 0.000155728 0.000616298 0.000322239 32 6 -0.000349467 -0.000228026 -0.000358158 33 6 -0.000290879 0.000005694 -0.000121435 34 6 0.000485966 -0.000080800 0.000161684 35 6 -0.000254626 -0.000026156 0.000486756 36 1 -0.000305438 -0.000002108 -0.000404265 37 1 -0.000143207 0.000119642 -0.000038390 38 1 0.000045008 0.000067962 0.000138962 39 1 0.000163737 -0.000020420 0.000128484 40 1 -0.000246777 0.000132486 0.000205598 41 6 -0.002313025 -0.001392762 0.000396754 42 6 0.000653803 0.000627521 -0.000520837 43 6 0.000012607 -0.000038976 -0.000201526 44 6 0.000015777 -0.000042534 -0.000133516 45 6 0.000487987 0.000053686 0.000111699 46 6 0.001210348 0.000841149 -0.000028262 47 1 0.000147302 0.000043963 0.000395884 48 1 -0.000130510 -0.000114224 0.000140523 49 1 -0.000176420 0.000044462 0.000077089 50 1 -0.000082892 0.000032280 0.000207648 51 1 0.000047474 -0.000210615 -0.000193290 ------------------------------------------------------------------- Cartesian Forces: Max 0.002313025 RMS 0.000460164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002441083 RMS 0.000308930 Search for a local minimum. Step number 15 out of a maximum of 306 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 14 15 DE= -2.77D-04 DEPred=-2.65D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 3.98D-01 DXNew= 4.2455D+00 1.1949D+00 Trust test= 1.05D+00 RLast= 3.98D-01 DXMaxT set to 2.52D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00097 0.00351 0.00539 0.00597 0.00965 Eigenvalues --- 0.01162 0.01694 0.01764 0.01888 0.02036 Eigenvalues --- 0.02144 0.02191 0.02618 0.02769 0.02817 Eigenvalues --- 0.02847 0.02850 0.02851 0.02854 0.02855 Eigenvalues --- 0.02855 0.02856 0.02856 0.02856 0.02856 Eigenvalues --- 0.02857 0.02857 0.02858 0.02858 0.02859 Eigenvalues --- 0.02859 0.02865 0.02874 0.02907 0.02988 Eigenvalues --- 0.02992 0.03409 0.03839 0.04093 0.04183 Eigenvalues --- 0.04315 0.04551 0.04884 0.05010 0.05238 Eigenvalues --- 0.05371 0.05587 0.05679 0.06129 0.06658 Eigenvalues --- 0.06816 0.06987 0.07019 0.07385 0.07633 Eigenvalues --- 0.08663 0.09162 0.10125 0.11102 0.11869 Eigenvalues --- 0.12120 0.14232 0.14960 0.15925 0.15984 Eigenvalues --- 0.15994 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16005 0.16025 0.16039 0.16064 Eigenvalues --- 0.16086 0.16142 0.16175 0.19488 0.20239 Eigenvalues --- 0.20432 0.21457 0.21969 0.21998 0.22006 Eigenvalues --- 0.22008 0.22015 0.22092 0.22910 0.23148 Eigenvalues --- 0.23393 0.23450 0.24322 0.25551 0.26344 Eigenvalues --- 0.27011 0.27593 0.27913 0.28369 0.29171 Eigenvalues --- 0.29369 0.29781 0.31599 0.31914 0.31935 Eigenvalues --- 0.31965 0.31988 0.32036 0.32105 0.32162 Eigenvalues --- 0.32294 0.32321 0.32438 0.32678 0.33239 Eigenvalues --- 0.33243 0.33246 0.33250 0.33254 0.33258 Eigenvalues --- 0.33261 0.33270 0.33433 0.33539 0.33630 Eigenvalues --- 0.33780 0.34024 0.39245 0.40077 0.50425 Eigenvalues --- 0.50547 0.50579 0.50911 0.51186 0.52073 Eigenvalues --- 0.55899 0.56049 0.56582 0.56684 0.56722 Eigenvalues --- 0.56738 0.56772 0.56786 0.56814 0.56933 Eigenvalues --- 0.57155 0.57527 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 RFO step: Lambda=-2.62973072D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.85036 -0.68414 -0.16622 Iteration 1 RMS(Cart)= 0.07334264 RMS(Int)= 0.00134415 Iteration 2 RMS(Cart)= 0.00238886 RMS(Int)= 0.00009333 Iteration 3 RMS(Cart)= 0.00000271 RMS(Int)= 0.00009332 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009332 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.65188 0.00021 -0.01507 0.00893 -0.00623 3.64565 R2 3.34062 0.00045 0.01090 -0.00301 0.00784 3.34846 R3 3.63917 -0.00107 -0.00253 0.00230 -0.00024 3.63893 R4 3.50451 0.00014 0.00094 -0.00032 0.00063 3.50514 R5 3.58058 -0.00032 0.00040 -0.00351 -0.00311 3.57747 R6 2.87746 0.00048 0.00049 0.00036 0.00091 2.87837 R7 2.06939 -0.00012 0.00087 -0.00124 -0.00037 2.06902 R8 2.06826 -0.00019 0.00143 -0.00147 -0.00004 2.06822 R9 2.95042 0.00041 0.00081 0.00016 0.00092 2.95134 R10 2.91985 -0.00035 0.00027 -0.00233 -0.00206 2.91780 R11 2.74051 0.00087 -0.00780 0.00621 -0.00147 2.73904 R12 2.92607 0.00021 0.00004 0.00178 0.00179 2.92787 R13 2.06661 -0.00041 0.00108 -0.00168 -0.00060 2.06601 R14 2.07011 -0.00016 0.00033 -0.00057 -0.00024 2.06987 R15 2.90924 -0.00001 0.00054 0.00036 0.00096 2.91020 R16 2.07550 -0.00014 0.00030 -0.00051 -0.00021 2.07529 R17 2.07017 -0.00015 0.00043 -0.00069 -0.00026 2.06992 R18 2.89695 0.00007 -0.00002 -0.00029 -0.00028 2.89667 R19 2.07069 -0.00010 0.00046 -0.00053 -0.00007 2.07062 R20 2.07425 -0.00012 0.00004 -0.00030 -0.00026 2.07399 R21 2.07796 -0.00007 -0.00004 -0.00002 -0.00006 2.07790 R22 2.06969 -0.00019 0.00064 -0.00078 -0.00014 2.06956 R23 2.64864 0.00054 0.00098 0.00027 0.00127 2.64991 R24 2.66411 -0.00042 -0.00131 0.00143 0.00014 2.66425 R25 2.64445 -0.00018 0.00043 -0.00011 0.00031 2.64476 R26 2.04968 -0.00029 0.00042 -0.00155 -0.00113 2.04855 R27 2.63075 0.00054 0.00088 -0.00018 0.00068 2.63143 R28 2.05513 -0.00019 0.00039 -0.00068 -0.00029 2.05484 R29 2.64090 -0.00019 0.00010 -0.00037 -0.00028 2.64062 R30 2.05430 -0.00014 0.00039 -0.00053 -0.00014 2.05417 R31 2.63368 0.00025 0.00137 -0.00070 0.00068 2.63436 R32 2.05519 -0.00015 0.00040 -0.00054 -0.00014 2.05504 R33 2.05417 -0.00016 0.00126 -0.00212 -0.00086 2.05330 R34 2.65075 -0.00002 -0.00098 0.00061 -0.00036 2.65039 R35 2.65519 -0.00038 0.00281 -0.00232 0.00049 2.65568 R36 2.63888 0.00025 0.00141 -0.00012 0.00129 2.64017 R37 2.04764 0.00027 -0.00064 0.00096 0.00033 2.04797 R38 2.63553 -0.00001 -0.00026 0.00019 -0.00007 2.63546 R39 2.05468 -0.00019 0.00050 -0.00076 -0.00025 2.05442 R40 2.63668 0.00031 0.00129 -0.00008 0.00121 2.63789 R41 2.05422 -0.00012 0.00031 -0.00043 -0.00013 2.05410 R42 2.63579 -0.00007 -0.00057 0.00010 -0.00047 2.63532 R43 2.05460 -0.00018 0.00049 -0.00073 -0.00024 2.05435 R44 2.04959 -0.00040 0.00141 -0.00119 0.00022 2.04981 R45 2.65366 0.00022 -0.00001 0.00024 0.00025 2.65391 R46 2.64233 0.00165 -0.00404 0.00586 0.00183 2.64416 R47 2.63516 -0.00000 0.00092 -0.00069 0.00023 2.63540 R48 2.05224 0.00006 -0.00164 0.00157 -0.00007 2.05218 R49 2.63988 0.00012 0.00067 -0.00031 0.00034 2.64023 R50 2.05488 -0.00015 0.00061 -0.00077 -0.00016 2.05471 R51 2.63420 0.00021 -0.00044 0.00046 0.00000 2.63420 R52 2.05453 -0.00013 0.00040 -0.00050 -0.00010 2.05443 R53 2.64230 -0.00013 0.00238 -0.00147 0.00090 2.64320 R54 2.05507 -0.00016 0.00040 -0.00065 -0.00025 2.05483 R55 2.04657 0.00042 -0.00027 0.00095 0.00067 2.04724 A1 1.28719 0.00023 -0.00070 0.00015 -0.00066 1.28653 A2 1.61038 -0.00005 0.00439 0.00120 0.00584 1.61622 A3 1.84487 -0.00007 0.01416 -0.00464 0.00954 1.85440 A4 2.61807 -0.00083 -0.01207 -0.00463 -0.01682 2.60125 A5 2.66200 0.00023 0.01252 0.00316 0.01564 2.67764 A6 1.78325 0.00031 -0.01002 0.00010 -0.00987 1.77338 A7 1.52569 -0.00080 -0.00556 -0.00050 -0.00587 1.51982 A8 1.82189 -0.00053 -0.00085 -0.00385 -0.00479 1.81709 A9 1.64685 0.00037 0.00269 -0.00194 0.00075 1.64759 A10 1.76097 0.00086 -0.00541 0.01048 0.00505 1.76602 A11 1.57115 0.00001 0.00325 -0.00106 0.00155 1.57271 A12 1.96958 0.00031 0.00220 0.00635 0.00857 1.97815 A13 1.98585 -0.00028 -0.00452 -0.00334 -0.00756 1.97829 A14 2.02014 0.00015 0.00084 0.00202 0.00304 2.02319 A15 2.00909 -0.00023 0.00209 -0.00764 -0.00542 2.00366 A16 1.89415 0.00003 -0.00293 0.00306 0.00001 1.89416 A17 2.06391 0.00010 -0.00892 0.00546 -0.00337 2.06053 A18 2.03003 0.00008 0.00577 -0.00256 0.00339 2.03342 A19 1.69019 0.00001 -0.00020 -0.00017 -0.00061 1.68958 A20 1.82112 -0.00020 0.00017 -0.00178 -0.00184 1.81928 A21 1.93905 0.00019 0.00154 0.00138 0.00311 1.94216 A22 1.91725 -0.00016 0.00238 -0.00251 -0.00012 1.91713 A23 1.85979 0.00007 -0.00029 0.00047 -0.00015 1.85963 A24 1.89189 0.00009 0.00070 0.00142 0.00222 1.89411 A25 1.95525 -0.00004 -0.00273 -0.00008 -0.00274 1.95251 A26 1.93567 -0.00011 0.00603 -0.00241 0.00367 1.93934 A27 1.95444 -0.00007 -0.00180 -0.00062 -0.00231 1.95213 A28 1.86688 0.00006 -0.00163 0.00120 -0.00047 1.86641 A29 1.82244 -0.00011 0.00363 -0.00087 0.00254 1.82499 A30 1.92246 0.00001 -0.00112 0.00114 0.00006 1.92252 A31 1.96649 0.00013 0.00032 -0.00002 0.00039 1.96689 A32 1.90551 0.00008 -0.00111 0.00168 0.00065 1.90616 A33 1.97879 -0.00008 -0.00111 -0.00170 -0.00276 1.97603 A34 1.86808 -0.00004 -0.00065 -0.00010 -0.00079 1.86728 A35 1.78441 -0.00003 0.00247 -0.00122 0.00114 1.78555 A36 1.97603 -0.00009 -0.00173 0.00107 -0.00061 1.97542 A37 1.92423 0.00012 0.00069 -0.00018 0.00052 1.92475 A38 1.98245 0.00009 -0.00074 0.00122 0.00054 1.98299 A39 1.91273 -0.00008 -0.00066 -0.00096 -0.00161 1.91112 A40 1.88271 -0.00001 0.00006 -0.00003 0.00001 1.88272 A41 1.81897 0.00026 -0.00281 0.00019 -0.00277 1.81620 A42 1.90934 -0.00010 0.00249 -0.00231 0.00022 1.90955 A43 1.94106 -0.00009 -0.00168 0.00217 0.00055 1.94160 A44 1.91196 -0.00008 0.00285 -0.00146 0.00141 1.91337 A45 1.99967 -0.00008 -0.00108 0.00051 -0.00051 1.99916 A46 1.88151 0.00009 0.00043 0.00066 0.00107 1.88258 A47 1.73280 -0.00025 -0.00388 0.00149 -0.00317 1.72964 A48 2.14311 0.00059 -0.00036 0.00621 0.00570 2.14881 A49 2.08587 -0.00086 0.00308 -0.00560 -0.00267 2.08320 A50 2.04477 0.00027 0.00024 -0.00142 -0.00126 2.04352 A51 2.11987 -0.00025 0.00049 -0.00003 0.00048 2.12035 A52 2.09503 -0.00007 0.00026 -0.00113 -0.00089 2.09414 A53 2.06829 0.00033 -0.00076 0.00116 0.00038 2.06867 A54 2.10082 -0.00002 -0.00090 0.00098 0.00007 2.10090 A55 2.08476 0.00008 0.00042 -0.00002 0.00041 2.08517 A56 2.09760 -0.00006 0.00047 -0.00096 -0.00048 2.09712 A57 2.08059 0.00008 0.00004 -0.00016 -0.00015 2.08044 A58 2.10251 -0.00000 0.00028 0.00020 0.00049 2.10300 A59 2.09999 -0.00008 -0.00036 0.00004 -0.00031 2.09968 A60 2.09651 -0.00004 0.00051 -0.00072 -0.00021 2.09630 A61 2.09704 0.00002 0.00057 -0.00049 0.00008 2.09712 A62 2.08959 0.00002 -0.00109 0.00122 0.00013 2.08973 A63 2.12289 -0.00003 -0.00066 0.00171 0.00108 2.12397 A64 2.09428 -0.00002 0.00117 -0.00056 0.00058 2.09486 A65 2.06601 0.00005 -0.00047 -0.00116 -0.00166 2.06435 A66 2.17041 -0.00137 0.00634 -0.00675 -0.00047 2.16994 A67 2.04501 0.00113 -0.00643 0.00568 -0.00080 2.04421 A68 2.06649 0.00025 -0.00029 0.00168 0.00137 2.06786 A69 2.10620 -0.00007 0.00013 -0.00094 -0.00081 2.10539 A70 2.10025 0.00004 0.00042 0.00040 0.00080 2.10105 A71 2.07664 0.00003 -0.00062 0.00063 -0.00001 2.07664 A72 2.10135 -0.00017 0.00032 -0.00064 -0.00032 2.10103 A73 2.08434 0.00012 -0.00082 0.00098 0.00016 2.08450 A74 2.09745 0.00006 0.00049 -0.00031 0.00018 2.09763 A75 2.08437 0.00008 -0.00019 0.00081 0.00062 2.08499 A76 2.09852 0.00000 -0.00000 -0.00003 -0.00003 2.09849 A77 2.10024 -0.00008 0.00018 -0.00076 -0.00058 2.09966 A78 2.09934 -0.00005 0.00008 -0.00032 -0.00024 2.09910 A79 2.09736 -0.00002 0.00013 -0.00028 -0.00015 2.09721 A80 2.08648 0.00006 -0.00021 0.00060 0.00039 2.08687 A81 2.10833 -0.00004 0.00005 -0.00064 -0.00059 2.10774 A82 2.07614 0.00004 -0.00179 0.00030 -0.00150 2.07463 A83 2.09866 -0.00000 0.00182 0.00029 0.00209 2.10075 A84 2.06946 0.00244 0.00754 0.00196 0.00937 2.07884 A85 2.14566 -0.00198 -0.01215 0.00271 -0.00956 2.13610 A86 2.06806 -0.00046 0.00476 -0.00466 0.00005 2.06811 A87 2.11028 0.00009 -0.00413 0.00302 -0.00109 2.10919 A88 2.09326 0.00013 0.00182 -0.00121 0.00058 2.09384 A89 2.07964 -0.00021 0.00231 -0.00181 0.00047 2.08010 A90 2.09565 0.00022 0.00093 0.00015 0.00107 2.09673 A91 2.09112 -0.00026 0.00140 -0.00197 -0.00058 2.09054 A92 2.09642 0.00004 -0.00232 0.00183 -0.00049 2.09592 A93 2.08555 0.00013 0.00104 -0.00049 0.00053 2.08608 A94 2.09885 -0.00015 -0.00060 -0.00024 -0.00083 2.09802 A95 2.09877 0.00002 -0.00045 0.00074 0.00030 2.09907 A96 2.10014 -0.00015 -0.00145 0.00017 -0.00128 2.09886 A97 2.09498 0.00023 -0.00133 0.00190 0.00057 2.09555 A98 2.08800 -0.00008 0.00278 -0.00205 0.00073 2.08873 A99 2.10649 0.00018 -0.00120 0.00190 0.00071 2.10720 A100 2.08504 -0.00014 0.00105 -0.00060 0.00042 2.08546 A101 2.09144 -0.00004 0.00003 -0.00122 -0.00122 2.09021 D1 -0.03806 0.00004 -0.02694 0.00410 -0.02279 -0.06085 D2 -2.09986 -0.00020 -0.02989 0.00093 -0.02891 -2.12877 D3 2.01516 -0.00028 -0.02402 -0.00573 -0.02979 1.98537 D4 -2.76012 -0.00013 -0.03932 0.00120 -0.03798 -2.79810 D5 1.46126 -0.00037 -0.04227 -0.00197 -0.04410 1.41716 D6 -0.70690 -0.00044 -0.03640 -0.00863 -0.04498 -0.75188 D7 1.67947 0.00044 -0.04134 0.00542 -0.03595 1.64352 D8 -0.38233 0.00021 -0.04429 0.00226 -0.04206 -0.42440 D9 -2.55050 0.00013 -0.03842 -0.00441 -0.04295 -2.59345 D10 -0.96679 0.00018 -0.03095 -0.00263 -0.03351 -1.00029 D11 -3.02859 -0.00005 -0.03390 -0.00580 -0.03963 -3.06821 D12 1.08643 -0.00013 -0.02803 -0.01247 -0.04051 1.04592 D13 0.04049 -0.00005 0.02867 -0.00444 0.02427 0.06477 D14 1.12079 0.00007 0.02156 -0.00532 0.01618 1.13697 D15 -1.75779 0.00007 0.01137 0.00045 0.01187 -1.74592 D16 2.76972 -0.00064 0.01813 -0.01016 0.00782 2.77754 D17 2.18547 -0.00015 0.04218 -0.00123 0.04091 2.22638 D18 -0.80470 -0.00012 0.02084 0.00536 0.02614 -0.77856 D19 1.17416 -0.00036 0.04829 -0.00063 0.04773 1.22190 D20 -1.81600 -0.00033 0.02695 0.00596 0.03296 -1.78304 D21 -2.23291 -0.00030 0.05801 -0.00618 0.05186 -2.18105 D22 1.06011 -0.00028 0.03667 0.00041 0.03709 1.09719 D23 -0.44516 0.00063 0.05302 0.00367 0.05668 -0.38849 D24 2.84785 0.00065 0.03169 0.01026 0.04190 2.88976 D25 1.64241 -0.00029 -0.04283 -0.02305 -0.06564 1.57677 D26 -1.55447 -0.00011 -0.05382 -0.00972 -0.06332 -1.61779 D27 2.97423 0.00002 -0.04352 -0.02358 -0.06733 2.90690 D28 -0.22265 0.00019 -0.05451 -0.01026 -0.06501 -0.28766 D29 -0.04319 -0.00005 -0.05139 -0.02179 -0.07319 -0.11638 D30 3.04311 0.00012 -0.06238 -0.00846 -0.07086 2.97225 D31 -1.74361 -0.00057 -0.05249 -0.02183 -0.07430 -1.81790 D32 1.34270 -0.00039 -0.06348 -0.00850 -0.07197 1.27073 D33 -2.87614 -0.00002 -0.06908 0.00737 -0.06175 -2.93789 D34 0.26375 -0.00007 -0.08781 0.00934 -0.07845 0.18530 D35 2.52875 -0.00001 -0.07274 0.00122 -0.07151 2.45725 D36 -0.61454 -0.00006 -0.09147 0.00319 -0.08821 -0.70275 D37 -1.09235 0.00017 -0.06048 0.00426 -0.05621 -1.14855 D38 2.04755 0.00012 -0.07921 0.00623 -0.07291 1.97463 D39 0.75020 -0.00018 -0.06145 0.00126 -0.06029 0.68991 D40 -2.39309 -0.00022 -0.08018 0.00323 -0.07700 -2.47009 D41 -2.02211 -0.00032 0.03391 -0.00887 0.02515 -1.99697 D42 2.07221 -0.00020 0.03662 -0.00900 0.02783 2.10004 D43 0.04487 -0.00005 0.03179 -0.00498 0.02707 0.07193 D44 -0.00543 0.00007 0.03831 -0.00177 0.03644 0.03101 D45 -2.19429 0.00019 0.04101 -0.00190 0.03912 -2.15517 D46 2.06155 0.00034 0.03619 0.00212 0.03836 2.09991 D47 2.22854 0.00003 0.03684 -0.00276 0.03410 2.26264 D48 0.03968 0.00015 0.03954 -0.00289 0.03678 0.07646 D49 -1.98766 0.00031 0.03472 0.00114 0.03602 -1.95164 D50 -2.40530 0.00002 -0.02527 -0.00619 -0.03158 -2.43688 D51 1.79362 0.00006 -0.03257 -0.00436 -0.03701 1.75661 D52 -0.26225 -0.00005 -0.02940 -0.00669 -0.03622 -0.29846 D53 -0.11793 0.00002 -0.02429 -0.00702 -0.03129 -0.14923 D54 -2.20220 0.00006 -0.03160 -0.00519 -0.03673 -2.23892 D55 2.02512 -0.00004 -0.02842 -0.00752 -0.03593 1.98919 D56 1.94707 -0.00019 -0.02063 -0.01032 -0.03095 1.91612 D57 -0.13720 -0.00015 -0.02793 -0.00850 -0.03638 -0.17357 D58 -2.19306 -0.00026 -0.02476 -0.01082 -0.03558 -2.22864 D59 2.84072 0.00003 0.00782 0.01127 0.01909 2.85982 D60 0.79738 0.00004 0.00483 0.01392 0.01882 0.81620 D61 -1.27905 0.00004 0.00374 0.01324 0.01702 -1.26203 D62 0.53369 0.00001 0.01528 0.00742 0.02268 0.55637 D63 -1.50965 0.00002 0.01229 0.01008 0.02241 -1.48724 D64 2.69710 0.00002 0.01120 0.00939 0.02060 2.71770 D65 -1.54616 -0.00002 0.01221 0.00804 0.02012 -1.52604 D66 2.69369 -0.00001 0.00923 0.01069 0.01984 2.71353 D67 0.61725 -0.00000 0.00813 0.01001 0.01804 0.63529 D68 -0.04970 0.00006 -0.03516 0.00534 -0.02963 -0.07933 D69 2.11224 0.00026 -0.04486 0.01205 -0.03257 2.07967 D70 -2.16495 0.00002 -0.04237 0.00919 -0.03308 -2.19803 D71 -0.33796 -0.00001 0.02393 0.00442 0.02832 -0.30964 D72 1.70591 0.00003 0.02407 0.00646 0.03049 1.73640 D73 -2.49276 0.00007 0.02268 0.00710 0.02978 -2.46298 D74 1.71763 0.00008 0.02781 0.00511 0.03288 1.75050 D75 -2.52169 0.00013 0.02795 0.00715 0.03505 -2.48664 D76 -0.43718 0.00017 0.02656 0.00779 0.03434 -0.40284 D77 -2.48152 0.00004 0.02864 0.00458 0.03323 -2.44829 D78 -0.43765 0.00008 0.02878 0.00662 0.03540 -0.40225 D79 1.64686 0.00012 0.02739 0.00727 0.03469 1.68155 D80 0.66502 -0.00006 -0.01353 -0.00050 -0.01408 0.65095 D81 2.80455 -0.00002 -0.01374 0.00076 -0.01301 2.79155 D82 -1.36778 -0.00001 -0.01435 0.00132 -0.01304 -1.38082 D83 -1.39051 -0.00006 -0.01362 -0.00217 -0.01580 -1.40631 D84 0.74902 -0.00002 -0.01383 -0.00091 -0.01473 0.73429 D85 2.85987 -0.00000 -0.01444 -0.00035 -0.01476 2.84511 D86 2.81185 -0.00002 -0.01132 -0.00211 -0.01348 2.79837 D87 -1.33180 0.00002 -0.01152 -0.00085 -0.01241 -1.34421 D88 0.77905 0.00004 -0.01213 -0.00030 -0.01244 0.76661 D89 -0.74713 -0.00011 -0.00054 -0.00510 -0.00559 -0.75272 D90 1.29439 -0.00013 0.00219 -0.00835 -0.00615 1.28825 D91 -2.87221 -0.00013 0.00415 -0.00823 -0.00405 -2.87626 D92 -2.88229 -0.00003 0.00034 -0.00625 -0.00588 -2.88817 D93 -0.84077 -0.00005 0.00307 -0.00950 -0.00644 -0.84721 D94 1.27581 -0.00005 0.00502 -0.00938 -0.00434 1.27147 D95 1.29396 -0.00002 0.00123 -0.00634 -0.00510 1.28886 D96 -2.94771 -0.00004 0.00396 -0.00958 -0.00566 -2.95336 D97 -0.83113 -0.00004 0.00591 -0.00947 -0.00356 -0.83469 D98 -3.02175 0.00024 -0.02903 0.01771 -0.01131 -3.03305 D99 0.11686 0.00014 -0.03100 0.01496 -0.01603 0.10083 D100 -0.02824 0.00012 -0.00787 0.01090 0.00302 -0.02522 D101 3.11037 0.00002 -0.00984 0.00815 -0.00170 3.10867 D102 3.04570 -0.00008 0.02843 -0.01512 0.01330 3.05900 D103 -0.09689 -0.00020 0.03527 -0.02331 0.01195 -0.08494 D104 0.04712 -0.00009 0.00837 -0.00958 -0.00120 0.04591 D105 -3.09547 -0.00021 0.01521 -0.01777 -0.00255 -3.09802 D106 -0.00460 -0.00007 0.00061 -0.00374 -0.00312 -0.00773 D107 3.13883 -0.00008 0.00150 -0.00441 -0.00292 3.13591 D108 3.13993 0.00003 0.00255 -0.00103 0.00153 3.14146 D109 0.00018 0.00002 0.00344 -0.00170 0.00174 0.00192 D110 0.01989 -0.00001 0.00640 -0.00507 0.00132 0.02121 D111 -3.13621 0.00009 0.00255 0.00151 0.00406 -3.13216 D112 -3.12356 -0.00001 0.00550 -0.00439 0.00111 -3.12244 D113 0.00353 0.00010 0.00166 0.00219 0.00385 0.00738 D114 -0.00136 0.00004 -0.00589 0.00634 0.00044 -0.00092 D115 3.12978 0.00010 -0.00675 0.00781 0.00106 3.13084 D116 -3.12847 -0.00006 -0.00205 -0.00024 -0.00229 -3.13076 D117 0.00267 -0.00001 -0.00291 0.00124 -0.00167 0.00100 D118 -0.03312 0.00001 -0.00163 0.00112 -0.00052 -0.03364 D119 3.10945 0.00013 -0.00837 0.00918 0.00081 3.11026 D120 3.11888 -0.00005 -0.00079 -0.00034 -0.00114 3.11775 D121 -0.02173 0.00008 -0.00753 0.00772 0.00019 -0.02154 D122 3.11154 0.00018 -0.01484 0.01513 0.00026 3.11179 D123 -0.01494 0.00003 -0.00743 0.00839 0.00093 -0.01401 D124 0.02587 -0.00002 -0.00357 0.00154 -0.00203 0.02383 D125 -3.10061 -0.00017 0.00383 -0.00520 -0.00136 -3.10197 D126 -3.11328 -0.00009 0.01447 -0.01437 0.00005 -3.11323 D127 0.01645 -0.00022 0.02003 -0.01977 0.00021 0.01666 D128 -0.02357 0.00002 0.00432 -0.00216 0.00217 -0.02140 D129 3.10615 -0.00012 0.00988 -0.00755 0.00234 3.10849 D130 -0.01075 0.00002 0.00043 0.00081 0.00123 -0.00951 D131 3.14116 -0.00008 0.00141 -0.00291 -0.00150 3.13967 D132 3.11593 0.00018 -0.00687 0.00746 0.00058 3.11651 D133 -0.01535 0.00007 -0.00589 0.00374 -0.00215 -0.01750 D134 -0.00727 -0.00002 0.00203 -0.00252 -0.00049 -0.00776 D135 -3.13769 -0.00007 0.00389 -0.00506 -0.00117 -3.13886 D136 3.12393 0.00009 0.00103 0.00123 0.00226 3.12619 D137 -0.00649 0.00004 0.00289 -0.00131 0.00158 -0.00491 D138 0.00957 0.00003 -0.00129 0.00192 0.00063 0.01020 D139 -3.12666 0.00004 -0.00263 0.00264 0.00001 -3.12665 D140 3.13998 0.00007 -0.00315 0.00446 0.00131 3.14130 D141 0.00375 0.00008 -0.00449 0.00518 0.00069 0.00444 D142 0.00607 -0.00003 -0.00193 0.00043 -0.00151 0.00456 D143 -3.12350 0.00011 -0.00753 0.00590 -0.00166 -3.12515 D144 -3.14084 -0.00004 -0.00061 -0.00029 -0.00089 3.14145 D145 0.01277 0.00010 -0.00620 0.00518 -0.00104 0.01173 D146 -3.13048 -0.00010 -0.01081 -0.00386 -0.01492 3.13779 D147 0.00607 -0.00014 -0.01802 -0.00284 -0.02106 -0.01499 D148 0.01274 -0.00005 0.00685 -0.00575 0.00114 0.01388 D149 -3.13390 -0.00009 -0.00036 -0.00472 -0.00500 -3.13889 D150 -3.13519 0.00004 0.01425 0.00103 0.01510 -3.12010 D151 0.02925 0.00004 0.02245 -0.00308 0.01923 0.04848 D152 0.00470 -0.00001 -0.00449 0.00300 -0.00150 0.00320 D153 -3.11404 -0.00001 0.00370 -0.00111 0.00263 -3.11141 D154 -0.01908 0.00004 -0.00546 0.00423 -0.00126 -0.02034 D155 3.12242 0.00007 -0.00791 0.00630 -0.00161 3.12081 D156 3.12752 0.00008 0.00170 0.00321 0.00483 3.13235 D157 -0.01417 0.00011 -0.00076 0.00528 0.00448 -0.00969 D158 0.00774 0.00002 0.00158 0.00009 0.00170 0.00944 D159 -3.13914 0.00005 -0.00192 0.00306 0.00116 -3.13798 D160 -3.13376 -0.00001 0.00405 -0.00198 0.00206 -3.13170 D161 0.00255 0.00003 0.00055 0.00099 0.00152 0.00406 D162 0.00957 -0.00008 0.00075 -0.00284 -0.00206 0.00751 D163 3.13904 -0.00001 0.00096 -0.00125 -0.00030 3.13874 D164 -3.12673 -0.00011 0.00426 -0.00580 -0.00152 -3.12825 D165 0.00274 -0.00004 0.00447 -0.00421 0.00024 0.00298 D166 -0.01590 0.00007 0.00077 0.00126 0.00199 -0.01391 D167 3.10276 0.00007 -0.00745 0.00539 -0.00213 3.10063 D168 3.13777 -0.00000 0.00059 -0.00035 0.00024 3.13801 D169 -0.02676 0.00000 -0.00763 0.00378 -0.00388 -0.03064 Item Value Threshold Converged? Maximum Force 0.002441 0.000450 NO RMS Force 0.000309 0.000300 NO Maximum Displacement 0.322048 0.001800 NO RMS Displacement 0.073291 0.001200 NO Predicted change in Energy=-1.491481D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C24H25OP Framework group C1[X(C24H25OP)] Deg. of freedom 147 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 -0.021485 0.060794 -0.228207 2 6 0 -1.139279 -0.103447 -1.791972 3 6 0 -2.325939 0.435958 -1.003982 4 6 0 -3.532506 -0.521420 -0.745567 5 6 0 -4.816020 0.326999 -0.928030 6 6 0 -4.333409 1.785965 -0.827304 7 6 0 -2.976118 1.730825 -1.537479 8 1 0 -3.130335 1.642046 -2.622561 9 1 0 -2.333903 2.599869 -1.359425 10 1 0 -5.032508 2.503210 -1.271637 11 1 0 -4.185918 2.066169 0.223530 12 1 0 -5.244118 0.155918 -1.924774 13 1 0 -5.594281 0.078264 -0.198484 14 1 0 -3.457285 -0.907508 0.274506 15 1 0 -3.517358 -1.387183 -1.416363 16 8 0 -1.605010 0.716291 0.221803 17 1 0 -1.232360 -1.133093 -2.152427 18 1 0 -0.815684 0.528652 -2.624777 19 6 0 1.595727 0.029805 -1.273078 20 6 0 2.596209 1.006444 -1.165508 21 6 0 3.697092 1.023425 -2.029510 22 6 0 3.829276 0.054267 -3.020620 23 6 0 2.836834 -0.919741 -3.158362 24 6 0 1.730867 -0.916135 -2.309728 25 1 0 0.962569 -1.669185 -2.462198 26 1 0 2.919357 -1.677950 -3.933558 27 1 0 4.687973 0.060440 -3.687111 28 1 0 4.451135 1.799201 -1.920065 29 1 0 2.523328 1.775200 -0.404681 30 6 0 -0.051691 -1.594794 0.607584 31 6 0 0.858751 -2.629251 0.346671 32 6 0 0.786061 -3.835266 1.048230 33 6 0 -0.188232 -4.023574 2.028164 34 6 0 -1.086427 -2.992933 2.310281 35 6 0 -1.017857 -1.789248 1.609409 36 1 0 -1.705220 -0.981813 1.837848 37 1 0 -1.841558 -3.122357 3.081545 38 1 0 -0.241032 -4.961896 2.574325 39 1 0 1.500600 -4.624747 0.829010 40 1 0 1.639480 -2.498555 -0.393511 41 6 0 0.709150 1.148627 1.138056 42 6 0 1.748276 0.639850 1.934092 43 6 0 2.316075 1.411392 2.947608 44 6 0 1.870751 2.717172 3.168177 45 6 0 0.848572 3.237378 2.375928 46 6 0 0.266448 2.454980 1.373230 47 1 0 -0.553055 2.853874 0.787609 48 1 0 0.493368 4.251637 2.541688 49 1 0 2.314851 3.320855 3.955739 50 1 0 3.106486 0.993235 3.566182 51 1 0 2.112177 -0.370172 1.770536 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2118988 0.1656018 0.1611585 Standard basis: 6-31G(d) (6D, 7F) There are 444 symmetry adapted cartesian basis functions of A symmetry. There are 444 symmetry adapted basis functions of A symmetry. 444 basis functions, 852 primitive gaussians, 444 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2517.2571027422 Hartrees. NAtoms= 51 NActive= 51 NUniq= 51 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= 444 RedAO= T EigKep= 4.75D-04 NBF= 444 NBsUse= 444 1.00D-06 EigRej= -1.00D+00 NBFU= 444 Initial guess from the checkpoint file: "/scratch/webmo-5066/610391/Gau-1195.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.995240 0.096854 0.006192 0.008857 Ang= 11.19 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1346.14024354 A.U. after 12 cycles NFock= 12 Conv=0.87D-08 -V/T= 2.0083 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 -0.000342484 0.000293092 0.000324909 2 6 -0.001050588 -0.001186917 0.000387805 3 6 -0.000232463 0.000428115 0.000569707 4 6 0.000084639 -0.000164221 -0.000651862 5 6 0.000164199 -0.000092545 0.000498347 6 6 0.000189280 0.000123877 0.000050202 7 6 -0.000121385 -0.000173647 -0.000628530 8 1 -0.000047601 -0.000140521 0.000044699 9 1 -0.000068465 -0.000037614 0.000090159 10 1 -0.000015298 -0.000060748 -0.000046833 11 1 -0.000134401 0.000046667 0.000047644 12 1 0.000061903 -0.000158317 -0.000110789 13 1 0.000040054 0.000130500 -0.000072376 14 1 -0.000200309 0.000055894 0.000232304 15 1 0.000069282 0.000223946 0.000270334 16 8 0.001135552 0.000551678 -0.001329884 17 1 -0.000081320 0.000450989 0.000364612 18 1 0.000365857 0.000265475 -0.000331247 19 6 0.000006482 -0.000550198 -0.000236178 20 6 -0.000182584 0.000642722 -0.000273283 21 6 0.000433919 -0.000299827 -0.000109867 22 6 -0.000205256 -0.000218322 0.000314711 23 6 -0.000098749 0.000289703 -0.000047505 24 6 0.000413332 0.000023257 0.000201988 25 1 -0.000093900 -0.000079347 -0.000212621 26 1 0.000095004 0.000017358 -0.000039362 27 1 0.000083492 -0.000035435 -0.000010691 28 1 -0.000000269 -0.000071812 0.000060263 29 1 -0.000119750 -0.000080643 -0.000050795 30 6 0.000204809 -0.000433446 -0.000493638 31 6 0.000132073 0.000201681 0.000052399 32 6 -0.000128642 -0.000060494 0.000082889 33 6 -0.000052954 0.000165734 -0.000042803 34 6 0.000213935 -0.000071630 0.000073440 35 6 -0.000288593 0.000190195 0.000346621 36 1 -0.000246461 -0.000213509 -0.000084510 37 1 -0.000097284 0.000057461 -0.000034628 38 1 0.000033827 0.000035538 0.000080707 39 1 0.000109246 -0.000018102 0.000042082 40 1 0.000040400 -0.000079420 -0.000037288 41 6 -0.001553371 -0.000550290 0.000258466 42 6 0.000750989 0.000267452 0.000073116 43 6 0.000317714 0.000155517 -0.000242468 44 6 -0.000272304 -0.000203168 -0.000358852 45 6 -0.000097108 -0.000065076 0.000782889 46 6 0.001085892 0.000329944 -0.000517648 47 1 0.000157523 0.000162499 0.000406572 48 1 -0.000049398 -0.000139008 0.000156879 49 1 -0.000108196 0.000030887 0.000068721 50 1 -0.000116586 0.000027685 0.000144885 51 1 -0.000183686 0.000016394 -0.000063693 ------------------------------------------------------------------- Cartesian Forces: Max 0.001553371 RMS 0.000346432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001587661 RMS 0.000228268 Search for a local minimum. Step number 16 out of a maximum of 306 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 15 16 DE= -1.77D-04 DEPred=-1.49D-04 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 3.94D-01 DXNew= 4.2455D+00 1.1805D+00 Trust test= 1.19D+00 RLast= 3.94D-01 DXMaxT set to 2.52D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00111 0.00353 0.00539 0.00593 0.00960 Eigenvalues --- 0.01221 0.01660 0.01779 0.01888 0.02036 Eigenvalues --- 0.02155 0.02194 0.02613 0.02771 0.02791 Eigenvalues --- 0.02842 0.02849 0.02851 0.02854 0.02855 Eigenvalues --- 0.02856 0.02856 0.02856 0.02856 0.02856 Eigenvalues --- 0.02857 0.02857 0.02857 0.02858 0.02858 Eigenvalues --- 0.02859 0.02861 0.02874 0.02894 0.02984 Eigenvalues --- 0.03042 0.03431 0.03776 0.04097 0.04188 Eigenvalues --- 0.04308 0.04531 0.04877 0.04997 0.05244 Eigenvalues --- 0.05367 0.05580 0.05679 0.06122 0.06668 Eigenvalues --- 0.06789 0.06974 0.07028 0.07380 0.07612 Eigenvalues --- 0.08662 0.09138 0.10120 0.11108 0.11852 Eigenvalues --- 0.12158 0.14127 0.14818 0.15924 0.15964 Eigenvalues --- 0.15985 0.15997 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16002 0.16007 0.16038 0.16064 Eigenvalues --- 0.16100 0.16128 0.16195 0.19333 0.19949 Eigenvalues --- 0.20402 0.21008 0.21940 0.21994 0.22002 Eigenvalues --- 0.22011 0.22020 0.22067 0.22500 0.23083 Eigenvalues --- 0.23324 0.23419 0.24205 0.25532 0.26339 Eigenvalues --- 0.27006 0.27498 0.27884 0.28136 0.29165 Eigenvalues --- 0.29360 0.29678 0.31177 0.31914 0.31933 Eigenvalues --- 0.31964 0.31986 0.32037 0.32108 0.32143 Eigenvalues --- 0.32217 0.32297 0.32330 0.32659 0.33239 Eigenvalues --- 0.33242 0.33246 0.33249 0.33253 0.33258 Eigenvalues --- 0.33261 0.33269 0.33366 0.33509 0.33621 Eigenvalues --- 0.33802 0.33987 0.36387 0.39383 0.50430 Eigenvalues --- 0.50554 0.50587 0.50890 0.51194 0.52231 Eigenvalues --- 0.55887 0.56123 0.56634 0.56701 0.56704 Eigenvalues --- 0.56738 0.56752 0.56779 0.56792 0.56924 Eigenvalues --- 0.57093 0.57460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 RFO step: Lambda=-1.89176133D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.01795 0.44419 -0.52192 0.05978 Iteration 1 RMS(Cart)= 0.03179558 RMS(Int)= 0.00030011 Iteration 2 RMS(Cart)= 0.00048056 RMS(Int)= 0.00007636 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00007636 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.64565 0.00037 -0.00548 0.00366 -0.00187 3.64378 R2 3.34846 -0.00007 0.00432 -0.00028 0.00401 3.35247 R3 3.63893 -0.00044 -0.00139 -0.00247 -0.00386 3.63507 R4 3.50514 0.00023 0.00011 0.00064 0.00075 3.50589 R5 3.57747 -0.00060 -0.00014 -0.00147 -0.00161 3.57586 R6 2.87837 0.00039 0.00048 0.00080 0.00132 2.87970 R7 2.06902 -0.00012 0.00011 -0.00054 -0.00043 2.06859 R8 2.06822 0.00004 0.00031 -0.00018 0.00014 2.06835 R9 2.95134 0.00003 0.00009 0.00018 0.00021 2.95155 R10 2.91780 -0.00044 -0.00030 -0.00265 -0.00295 2.91484 R11 2.73904 0.00053 -0.00278 0.00319 0.00047 2.73952 R12 2.92787 0.00030 0.00030 0.00216 0.00243 2.93030 R13 2.06601 -0.00025 0.00057 -0.00128 -0.00071 2.06530 R14 2.06987 -0.00001 -0.00003 -0.00008 -0.00011 2.06976 R15 2.91020 0.00005 0.00037 0.00075 0.00118 2.91138 R16 2.07529 -0.00013 0.00002 -0.00047 -0.00044 2.07485 R17 2.06992 -0.00007 0.00006 -0.00032 -0.00026 2.06966 R18 2.89667 0.00004 0.00008 -0.00038 -0.00027 2.89640 R19 2.07062 -0.00007 0.00009 -0.00023 -0.00014 2.07047 R20 2.07399 -0.00012 -0.00004 -0.00033 -0.00037 2.07362 R21 2.07790 0.00002 -0.00008 0.00015 0.00007 2.07797 R22 2.06956 -0.00009 0.00009 -0.00030 -0.00021 2.06934 R23 2.64991 0.00029 0.00037 0.00126 0.00164 2.65155 R24 2.66425 -0.00025 -0.00049 -0.00027 -0.00075 2.66350 R25 2.64476 -0.00046 0.00026 -0.00082 -0.00055 2.64421 R26 2.04855 -0.00009 0.00001 -0.00075 -0.00075 2.04780 R27 2.63143 0.00019 0.00041 0.00066 0.00106 2.63249 R28 2.05484 -0.00009 0.00002 -0.00031 -0.00030 2.05455 R29 2.64062 -0.00030 0.00015 -0.00081 -0.00066 2.63996 R30 2.05417 -0.00009 0.00003 -0.00022 -0.00019 2.05397 R31 2.63436 0.00001 0.00043 0.00032 0.00075 2.63511 R32 2.05504 -0.00010 0.00002 -0.00023 -0.00021 2.05483 R33 2.05330 -0.00005 0.00045 -0.00072 -0.00028 2.05302 R34 2.65039 -0.00016 -0.00021 -0.00022 -0.00043 2.64996 R35 2.65568 -0.00031 0.00086 -0.00133 -0.00047 2.65522 R36 2.64017 -0.00008 0.00061 0.00018 0.00079 2.64096 R37 2.04797 -0.00009 -0.00025 0.00016 -0.00010 2.04787 R38 2.63546 -0.00015 -0.00003 -0.00007 -0.00009 2.63537 R39 2.05442 -0.00011 0.00004 -0.00037 -0.00033 2.05409 R40 2.63789 -0.00006 0.00062 0.00019 0.00080 2.63869 R41 2.05410 -0.00007 0.00001 -0.00016 -0.00015 2.05395 R42 2.63532 -0.00011 -0.00033 0.00000 -0.00033 2.63500 R43 2.05435 -0.00011 0.00004 -0.00034 -0.00030 2.05405 R44 2.04981 -0.00030 0.00056 -0.00086 -0.00030 2.04951 R45 2.65391 -0.00026 0.00019 -0.00020 -0.00000 2.65391 R46 2.64416 0.00089 -0.00074 0.00423 0.00350 2.64767 R47 2.63540 0.00009 0.00021 0.00025 0.00046 2.63586 R48 2.05218 0.00015 -0.00039 0.00044 0.00005 2.05223 R49 2.64023 -0.00019 0.00031 -0.00065 -0.00036 2.63987 R50 2.05471 -0.00009 0.00008 -0.00027 -0.00018 2.05453 R51 2.63420 0.00040 -0.00014 0.00059 0.00045 2.63465 R52 2.05443 -0.00009 0.00004 -0.00020 -0.00015 2.05428 R53 2.64320 -0.00076 0.00094 -0.00123 -0.00029 2.64291 R54 2.05483 -0.00010 0.00002 -0.00031 -0.00029 2.05453 R55 2.04724 0.00045 -0.00010 0.00071 0.00062 2.04786 A1 1.28653 0.00029 -0.00012 0.00071 0.00048 1.28702 A2 1.61622 -0.00014 0.00333 -0.00279 0.00064 1.61686 A3 1.85440 -0.00009 0.00508 -0.00020 0.00491 1.85932 A4 2.60125 -0.00078 -0.00585 -0.00569 -0.01161 2.58965 A5 2.67764 0.00006 0.00609 -0.00017 0.00588 2.68352 A6 1.77338 0.00020 -0.00559 0.00328 -0.00227 1.77111 A7 1.51982 -0.00083 -0.00223 -0.00303 -0.00502 1.51480 A8 1.81709 -0.00025 0.00051 -0.00382 -0.00339 1.81370 A9 1.64759 0.00039 -0.00097 0.00272 0.00176 1.64936 A10 1.76602 0.00080 -0.00058 0.00685 0.00627 1.77229 A11 1.57271 -0.00026 0.00093 -0.00046 -0.00004 1.57267 A12 1.97815 0.00039 0.00110 0.00917 0.01031 1.98846 A13 1.97829 -0.00023 -0.00154 -0.00804 -0.00936 1.96893 A14 2.02319 0.00026 -0.00034 0.00596 0.00575 2.02893 A15 2.00366 -0.00012 0.00094 -0.00838 -0.00737 1.99629 A16 1.89416 -0.00006 -0.00084 0.00135 0.00046 1.89462 A17 2.06053 0.00005 -0.00276 0.00301 0.00036 2.06089 A18 2.03342 -0.00003 0.00220 -0.00050 0.00188 2.03529 A19 1.68958 0.00017 0.00009 0.00066 0.00054 1.69012 A20 1.81928 -0.00000 0.00003 -0.00205 -0.00228 1.81701 A21 1.94216 0.00004 -0.00032 0.00168 0.00152 1.94368 A22 1.91713 -0.00025 0.00092 -0.00285 -0.00188 1.91525 A23 1.85963 0.00003 0.00002 0.00028 -0.00010 1.85954 A24 1.89411 0.00001 0.00001 0.00200 0.00214 1.89624 A25 1.95251 -0.00001 -0.00131 -0.00148 -0.00269 1.94982 A26 1.93934 0.00001 0.00234 0.00047 0.00290 1.94224 A27 1.95213 -0.00009 -0.00061 -0.00237 -0.00285 1.94928 A28 1.86641 0.00005 -0.00038 0.00120 0.00077 1.86717 A29 1.82499 -0.00015 0.00149 0.00095 0.00218 1.82717 A30 1.92252 0.00001 -0.00043 0.00038 -0.00000 1.92251 A31 1.96689 0.00010 0.00032 -0.00019 0.00024 1.96712 A32 1.90616 0.00009 -0.00034 0.00127 0.00102 1.90717 A33 1.97603 -0.00001 -0.00069 -0.00200 -0.00262 1.97340 A34 1.86728 -0.00004 -0.00036 -0.00030 -0.00071 1.86657 A35 1.78555 -0.00000 0.00114 0.00026 0.00127 1.78682 A36 1.97542 -0.00006 -0.00055 0.00006 -0.00042 1.97499 A37 1.92475 0.00006 0.00014 -0.00007 0.00008 1.92484 A38 1.98299 0.00009 -0.00011 0.00099 0.00094 1.98393 A39 1.91112 -0.00011 -0.00048 -0.00145 -0.00191 1.90920 A40 1.88272 0.00001 -0.00011 0.00012 -0.00001 1.88271 A41 1.81620 0.00017 -0.00112 -0.00112 -0.00243 1.81377 A42 1.90955 -0.00008 0.00085 -0.00150 -0.00062 1.90894 A43 1.94160 -0.00006 -0.00057 0.00139 0.00091 1.94251 A44 1.91337 -0.00005 0.00093 0.00009 0.00105 1.91442 A45 1.99916 -0.00003 -0.00031 0.00002 -0.00022 1.99893 A46 1.88258 0.00005 0.00028 0.00095 0.00119 1.88377 A47 1.72964 -0.00019 -0.00178 0.00017 -0.00222 1.72741 A48 2.14881 0.00028 0.00071 0.00209 0.00276 2.15157 A49 2.08320 -0.00038 -0.00013 -0.00253 -0.00270 2.08049 A50 2.04352 0.00009 0.00029 -0.00030 -0.00003 2.04349 A51 2.12035 -0.00016 0.00004 -0.00042 -0.00037 2.11998 A52 2.09414 0.00008 -0.00022 -0.00038 -0.00060 2.09353 A53 2.06867 0.00008 0.00017 0.00080 0.00096 2.06963 A54 2.10090 0.00008 -0.00038 0.00054 0.00016 2.10105 A55 2.08517 -0.00004 0.00023 0.00017 0.00041 2.08558 A56 2.09712 -0.00004 0.00015 -0.00071 -0.00056 2.09656 A57 2.08044 0.00003 0.00011 0.00002 0.00013 2.08057 A58 2.10300 -0.00004 0.00011 -0.00009 0.00003 2.10303 A59 2.09968 0.00001 -0.00023 0.00009 -0.00013 2.09955 A60 2.09630 -0.00003 0.00013 -0.00033 -0.00020 2.09610 A61 2.09712 0.00003 0.00028 -0.00007 0.00021 2.09732 A62 2.08973 0.00000 -0.00041 0.00041 -0.00000 2.08972 A63 2.12397 -0.00001 -0.00030 0.00064 0.00034 2.12431 A64 2.09486 0.00002 0.00034 -0.00009 0.00024 2.09511 A65 2.06435 -0.00000 -0.00003 -0.00055 -0.00059 2.06376 A66 2.16994 -0.00048 0.00323 -0.00617 -0.00294 2.16701 A67 2.04421 0.00048 -0.00367 0.00591 0.00225 2.04645 A68 2.06786 0.00001 0.00037 0.00069 0.00106 2.06892 A69 2.10539 0.00003 -0.00031 -0.00014 -0.00046 2.10493 A70 2.10105 0.00002 0.00063 -0.00003 0.00060 2.10165 A71 2.07664 -0.00005 -0.00035 0.00023 -0.00012 2.07652 A72 2.10103 -0.00008 0.00009 -0.00063 -0.00054 2.10049 A73 2.08450 0.00007 -0.00029 0.00080 0.00051 2.08502 A74 2.09763 0.00000 0.00020 -0.00016 0.00004 2.09767 A75 2.08499 0.00004 0.00014 0.00057 0.00070 2.08569 A76 2.09849 0.00001 -0.00002 0.00005 0.00002 2.09851 A77 2.09966 -0.00005 -0.00011 -0.00060 -0.00071 2.09895 A78 2.09910 -0.00006 -0.00008 -0.00042 -0.00050 2.09860 A79 2.09721 -0.00001 0.00014 -0.00033 -0.00019 2.09702 A80 2.08687 0.00008 -0.00006 0.00075 0.00069 2.08756 A81 2.10774 0.00005 -0.00012 -0.00007 -0.00020 2.10754 A82 2.07463 0.00013 -0.00084 0.00095 0.00011 2.07474 A83 2.10075 -0.00019 0.00100 -0.00090 0.00010 2.10085 A84 2.07884 0.00159 0.00295 0.00879 0.01166 2.09050 A85 2.13610 -0.00144 -0.00425 -0.00552 -0.00984 2.12626 A86 2.06811 -0.00015 0.00134 -0.00322 -0.00191 2.06619 A87 2.10919 0.00004 -0.00128 0.00170 0.00044 2.10963 A88 2.09384 0.00004 0.00059 -0.00006 0.00051 2.09435 A89 2.08010 -0.00008 0.00068 -0.00163 -0.00096 2.07914 A90 2.09673 0.00003 0.00037 0.00057 0.00094 2.09767 A91 2.09054 -0.00016 0.00030 -0.00147 -0.00117 2.08936 A92 2.09592 0.00013 -0.00067 0.00090 0.00023 2.09615 A93 2.08608 0.00001 0.00045 -0.00062 -0.00018 2.08590 A94 2.09802 -0.00003 -0.00035 -0.00023 -0.00058 2.09744 A95 2.09907 0.00002 -0.00010 0.00086 0.00076 2.09983 A96 2.09886 0.00001 -0.00059 0.00006 -0.00053 2.09833 A97 2.09555 0.00017 -0.00027 0.00121 0.00094 2.09649 A98 2.08873 -0.00018 0.00086 -0.00126 -0.00039 2.08834 A99 2.10720 0.00005 -0.00031 0.00157 0.00128 2.10848 A100 2.08546 -0.00001 0.00036 -0.00021 0.00013 2.08559 A101 2.09021 -0.00004 -0.00011 -0.00128 -0.00141 2.08880 D1 -0.06085 0.00006 -0.01448 0.00693 -0.00752 -0.06837 D2 -2.12877 -0.00020 -0.01479 -0.00165 -0.01642 -2.14519 D3 1.98537 -0.00026 -0.01332 -0.00442 -0.01776 1.96760 D4 -2.79810 0.00005 -0.01966 0.00576 -0.01382 -2.81193 D5 1.41716 -0.00020 -0.01998 -0.00282 -0.02272 1.39444 D6 -0.75188 -0.00026 -0.01851 -0.00558 -0.02406 -0.77595 D7 1.64352 0.00037 -0.02175 0.01068 -0.01109 1.63243 D8 -0.42440 0.00011 -0.02207 0.00209 -0.01999 -0.44439 D9 -2.59345 0.00006 -0.02060 -0.00067 -0.02133 -2.61478 D10 -1.00029 0.00026 -0.01819 0.00392 -0.01422 -1.01452 D11 -3.06821 0.00000 -0.01851 -0.00467 -0.02312 -3.09133 D12 1.04592 -0.00005 -0.01704 -0.00743 -0.02446 1.02146 D13 0.06477 -0.00007 0.01541 -0.00743 0.00800 0.07277 D14 1.13697 0.00017 0.01533 -0.01286 0.00244 1.13941 D15 -1.74592 0.00004 0.00868 -0.00650 0.00220 -1.74371 D16 2.77754 -0.00061 0.00974 -0.01285 -0.00324 2.77430 D17 2.22638 -0.00004 0.02097 -0.00937 0.01156 2.23794 D18 -0.77856 0.00003 0.01409 -0.00275 0.01130 -0.76727 D19 1.22190 -0.00036 0.02090 -0.00485 0.01607 1.23797 D20 -1.78304 -0.00029 0.01403 0.00177 0.01581 -1.76724 D21 -2.18105 -0.00020 0.02723 -0.01084 0.01641 -2.16464 D22 1.09719 -0.00013 0.02035 -0.00422 0.01615 1.11334 D23 -0.38849 0.00071 0.02642 -0.00348 0.02295 -0.36554 D24 2.88976 0.00078 0.01954 0.00314 0.02269 2.91244 D25 1.57677 -0.00007 -0.01899 0.00510 -0.01375 1.56302 D26 -1.61779 0.00010 -0.01965 0.01487 -0.00464 -1.62243 D27 2.90690 0.00027 -0.01958 0.00664 -0.01314 2.89376 D28 -0.28766 0.00044 -0.02024 0.01641 -0.00403 -0.29169 D29 -0.11638 0.00018 -0.02418 0.00942 -0.01474 -0.13112 D30 2.97225 0.00036 -0.02484 0.01919 -0.00563 2.96662 D31 -1.81790 -0.00040 -0.02311 0.00552 -0.01755 -1.83545 D32 1.27073 -0.00023 -0.02377 0.01528 -0.00844 1.26228 D33 -2.93789 0.00009 -0.03153 0.01528 -0.01630 -2.95418 D34 0.18530 0.00012 -0.03985 0.01841 -0.02147 0.16383 D35 2.45725 0.00011 -0.03496 0.01213 -0.02282 2.43442 D36 -0.70275 0.00014 -0.04328 0.01526 -0.02800 -0.73075 D37 -1.14855 0.00014 -0.02908 0.01185 -0.01720 -1.16575 D38 1.97463 0.00016 -0.03739 0.01498 -0.02237 1.95226 D39 0.68991 0.00008 -0.02886 0.00945 -0.01943 0.67048 D40 -2.47009 0.00011 -0.03718 0.01258 -0.02461 -2.49470 D41 -1.99697 -0.00025 0.01861 -0.01202 0.00664 -1.99033 D42 2.10004 -0.00027 0.01905 -0.01141 0.00782 2.10786 D43 0.07193 -0.00007 0.01709 -0.00826 0.00900 0.08093 D44 0.03101 0.00011 0.02028 -0.00040 0.01979 0.05080 D45 -2.15517 0.00010 0.02073 0.00021 0.02098 -2.13420 D46 2.09991 0.00030 0.01877 0.00336 0.02215 2.12206 D47 2.26264 0.00016 0.01964 -0.00084 0.01879 2.28144 D48 0.07646 0.00014 0.02008 -0.00023 0.01997 0.09644 D49 -1.95164 0.00034 0.01812 0.00292 0.02115 -1.93050 D50 -2.43688 0.00004 -0.01232 -0.02129 -0.03369 -2.47057 D51 1.75661 0.00000 -0.01510 -0.02307 -0.03821 1.71840 D52 -0.29846 -0.00006 -0.01386 -0.02494 -0.03890 -0.33737 D53 -0.14923 0.00004 -0.01144 -0.02148 -0.03291 -0.18214 D54 -2.23892 0.00000 -0.01422 -0.02326 -0.03743 -2.27635 D55 1.98919 -0.00006 -0.01299 -0.02512 -0.03812 1.95107 D56 1.91612 -0.00024 -0.01049 -0.02520 -0.03569 1.88043 D57 -0.17357 -0.00027 -0.01327 -0.02698 -0.04021 -0.21379 D58 -2.22864 -0.00033 -0.01204 -0.02885 -0.04091 -2.26955 D59 2.85982 0.00002 0.00514 0.01799 0.02315 2.88296 D60 0.81620 0.00003 0.00426 0.01916 0.02348 0.83968 D61 -1.26203 0.00006 0.00372 0.01808 0.02184 -1.24019 D62 0.55637 -0.00002 0.00714 0.01611 0.02322 0.57959 D63 -1.48724 -0.00001 0.00626 0.01728 0.02356 -1.46369 D64 2.71770 0.00001 0.00572 0.01620 0.02192 2.73962 D65 -1.52604 0.00006 0.00704 0.01669 0.02363 -1.50241 D66 2.71353 0.00007 0.00616 0.01786 0.02396 2.73749 D67 0.63529 0.00009 0.00563 0.01678 0.02232 0.65761 D68 -0.07933 0.00007 -0.01890 0.00903 -0.00974 -0.08907 D69 2.07967 0.00024 -0.02214 0.01352 -0.00842 2.07125 D70 -2.19803 0.00011 -0.02174 0.01029 -0.01144 -2.20947 D71 -0.30964 -0.00000 0.01137 0.01916 0.03050 -0.27913 D72 1.73640 0.00003 0.01158 0.02134 0.03288 1.76928 D73 -2.46298 0.00005 0.01103 0.02110 0.03213 -2.43085 D74 1.75050 0.00004 0.01266 0.02198 0.03459 1.78510 D75 -2.48664 0.00007 0.01286 0.02417 0.03697 -2.44967 D76 -0.40284 0.00009 0.01232 0.02392 0.03622 -0.36662 D77 -2.44829 0.00004 0.01336 0.02225 0.03562 -2.41268 D78 -0.40225 0.00007 0.01356 0.02443 0.03799 -0.36426 D79 1.68155 0.00010 0.01301 0.02418 0.03725 1.71880 D80 0.65095 -0.00010 -0.00665 -0.00953 -0.01621 0.63473 D81 2.79155 -0.00002 -0.00633 -0.00812 -0.01447 2.77708 D82 -1.38082 0.00000 -0.00675 -0.00796 -0.01471 -1.39553 D83 -1.40631 -0.00007 -0.00677 -0.01108 -0.01786 -1.42417 D84 0.73429 0.00000 -0.00646 -0.00967 -0.01612 0.71817 D85 2.84511 0.00003 -0.00688 -0.00951 -0.01636 2.82875 D86 2.79837 -0.00008 -0.00563 -0.01029 -0.01598 2.78239 D87 -1.34421 -0.00001 -0.00532 -0.00889 -0.01424 -1.35845 D88 0.76661 0.00002 -0.00574 -0.00873 -0.01448 0.75213 D89 -0.75272 -0.00003 -0.00017 -0.00473 -0.00482 -0.75754 D90 1.28825 -0.00006 0.00066 -0.00701 -0.00633 1.28191 D91 -2.87626 -0.00005 0.00150 -0.00569 -0.00414 -2.88040 D92 -2.88817 -0.00000 -0.00019 -0.00551 -0.00565 -2.89382 D93 -0.84721 -0.00003 0.00064 -0.00778 -0.00716 -0.85437 D94 1.27147 -0.00003 0.00148 -0.00647 -0.00497 1.26650 D95 1.28886 -0.00001 0.00037 -0.00529 -0.00490 1.28396 D96 -2.95336 -0.00004 0.00120 -0.00757 -0.00641 -2.95977 D97 -0.83469 -0.00003 0.00204 -0.00626 -0.00422 -0.83890 D98 -3.03305 0.00015 -0.00879 0.00997 0.00115 -3.03190 D99 0.10083 0.00016 -0.01050 0.00976 -0.00076 0.10007 D100 -0.02522 0.00004 -0.00212 0.00332 0.00121 -0.02401 D101 3.10867 0.00005 -0.00383 0.00311 -0.00070 3.10797 D102 3.05900 -0.00012 0.00940 -0.00966 -0.00029 3.05871 D103 -0.08494 -0.00017 0.01126 -0.01354 -0.00231 -0.08725 D104 0.04591 -0.00007 0.00286 -0.00364 -0.00078 0.04514 D105 -3.09802 -0.00012 0.00471 -0.00752 -0.00280 -3.10082 D106 -0.00773 0.00002 -0.00061 -0.00011 -0.00073 -0.00845 D107 3.13591 -0.00001 -0.00008 -0.00164 -0.00171 3.13420 D108 3.14146 0.00001 0.00108 0.00010 0.00117 -3.14055 D109 0.00192 -0.00002 0.00161 -0.00143 0.00018 0.00210 D110 0.02121 -0.00006 0.00265 -0.00289 -0.00023 0.02098 D111 -3.13216 -0.00002 0.00179 0.00029 0.00209 -3.13007 D112 -3.12244 -0.00002 0.00211 -0.00135 0.00076 -3.12168 D113 0.00738 0.00002 0.00126 0.00183 0.00309 0.01046 D114 -0.00092 0.00003 -0.00192 0.00256 0.00065 -0.00027 D115 3.13084 0.00005 -0.00208 0.00346 0.00138 3.13222 D116 -3.13076 -0.00001 -0.00106 -0.00061 -0.00167 -3.13243 D117 0.00100 0.00001 -0.00123 0.00029 -0.00094 0.00006 D118 -0.03364 0.00004 -0.00088 0.00075 -0.00014 -0.03378 D119 3.11026 0.00008 -0.00271 0.00457 0.00184 3.11210 D120 3.11775 0.00002 -0.00072 -0.00014 -0.00087 3.11688 D121 -0.02154 0.00006 -0.00255 0.00367 0.00112 -0.02043 D122 3.11179 0.00020 -0.00402 0.01040 0.00637 3.11817 D123 -0.01401 0.00013 -0.00146 0.00635 0.00489 -0.00912 D124 0.02383 0.00001 -0.00324 0.00037 -0.00287 0.02096 D125 -3.10197 -0.00005 -0.00068 -0.00368 -0.00436 -3.10633 D126 -3.11323 -0.00012 0.00371 -0.00846 -0.00475 -3.11799 D127 0.01666 -0.00010 0.00646 -0.01061 -0.00417 0.01249 D128 -0.02140 0.00002 0.00320 0.00049 0.00369 -0.01771 D129 3.10849 0.00005 0.00594 -0.00167 0.00428 3.11277 D130 -0.00951 -0.00004 0.00120 -0.00045 0.00075 -0.00877 D131 3.13967 -0.00004 0.00062 -0.00218 -0.00156 3.13810 D132 3.11651 0.00003 -0.00133 0.00355 0.00222 3.11873 D133 -0.01750 0.00002 -0.00191 0.00182 -0.00009 -0.01759 D134 -0.00776 0.00003 0.00096 -0.00032 0.00064 -0.00711 D135 -3.13886 -0.00002 0.00041 -0.00179 -0.00138 -3.14024 D136 3.12619 0.00003 0.00155 0.00143 0.00297 3.12916 D137 -0.00491 -0.00001 0.00100 -0.00005 0.00095 -0.00396 D138 0.01020 0.00001 -0.00100 0.00118 0.00017 0.01038 D139 -3.12665 -0.00001 -0.00185 0.00083 -0.00102 -3.12767 D140 3.14130 0.00005 -0.00046 0.00265 0.00220 -3.13969 D141 0.00444 0.00003 -0.00130 0.00231 0.00101 0.00545 D142 0.00456 -0.00003 -0.00111 -0.00127 -0.00238 0.00218 D143 -3.12515 -0.00006 -0.00388 0.00090 -0.00298 -3.12813 D144 3.14145 -0.00001 -0.00027 -0.00093 -0.00120 3.14025 D145 0.01173 -0.00004 -0.00303 0.00124 -0.00180 0.00993 D146 3.13779 -0.00006 -0.00507 -0.00171 -0.00692 3.13087 D147 -0.01499 0.00006 -0.00879 0.00024 -0.00866 -0.02365 D148 0.01388 -0.00007 0.00283 -0.00468 -0.00183 0.01205 D149 -3.13889 0.00005 -0.00088 -0.00273 -0.00357 3.14072 D150 -3.12010 -0.00001 0.00601 -0.00072 0.00517 -3.11493 D151 0.04848 -0.00005 0.00969 -0.00416 0.00544 0.05392 D152 0.00320 0.00003 -0.00231 0.00251 0.00020 0.00340 D153 -3.11141 -0.00001 0.00137 -0.00092 0.00047 -3.11094 D154 -0.02034 0.00006 -0.00201 0.00310 0.00106 -0.01927 D155 3.12081 0.00011 -0.00295 0.00524 0.00228 3.12309 D156 3.13235 -0.00006 0.00168 0.00115 0.00278 3.13513 D157 -0.00969 -0.00001 0.00073 0.00329 0.00400 -0.00569 D158 0.00944 -0.00000 0.00061 0.00070 0.00133 0.01077 D159 -3.13798 0.00004 -0.00039 0.00232 0.00194 -3.13604 D160 -3.13170 -0.00005 0.00156 -0.00145 0.00010 -3.13160 D161 0.00406 -0.00002 0.00056 0.00017 0.00072 0.00478 D162 0.00751 -0.00004 -0.00010 -0.00286 -0.00295 0.00457 D163 3.13874 -0.00002 0.00041 -0.00141 -0.00101 3.13773 D164 -3.12825 -0.00007 0.00091 -0.00448 -0.00356 -3.13181 D165 0.00298 -0.00006 0.00141 -0.00303 -0.00162 0.00135 D166 -0.01391 0.00002 0.00098 0.00123 0.00219 -0.01172 D167 3.10063 0.00006 -0.00271 0.00470 0.00194 3.10257 D168 3.13801 0.00001 0.00049 -0.00023 0.00026 3.13827 D169 -0.03064 0.00005 -0.00320 0.00323 0.00001 -0.03063 Item Value Threshold Converged? Maximum Force 0.001588 0.000450 NO RMS Force 0.000228 0.000300 YES Maximum Displacement 0.147628 0.001800 NO RMS Displacement 0.031782 0.001200 NO Predicted change in Energy=-9.349748D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C24H25OP Framework group C1[X(C24H25OP)] Deg. of freedom 147 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 -0.013779 0.041606 -0.233382 2 6 0 -1.110092 -0.227515 -1.796601 3 6 0 -2.308161 0.360629 -1.061144 4 6 0 -3.513514 -0.581885 -0.747620 5 6 0 -4.798579 0.260581 -0.955863 6 6 0 -4.309667 1.721497 -0.971661 7 6 0 -2.960587 1.608706 -1.690313 8 1 0 -3.125876 1.432353 -2.763032 9 1 0 -2.316334 2.488320 -1.588583 10 1 0 -5.012338 2.405783 -1.459973 11 1 0 -4.147837 2.079603 0.052871 12 1 0 -5.255183 0.020729 -1.925143 13 1 0 -5.557629 0.070350 -0.189602 14 1 0 -3.428141 -0.926278 0.286089 15 1 0 -3.506740 -1.473653 -1.383484 16 8 0 -1.601665 0.734598 0.148241 17 1 0 -1.196661 -1.274755 -2.103285 18 1 0 -0.774618 0.360630 -2.656559 19 6 0 1.616765 -0.081017 -1.246552 20 6 0 2.633965 0.883691 -1.187939 21 6 0 3.745682 0.825331 -2.035637 22 6 0 3.873319 -0.209018 -2.959991 23 6 0 2.865970 -1.172947 -3.047829 24 6 0 1.748908 -1.094744 -2.216852 25 1 0 0.970633 -1.844298 -2.329779 26 1 0 2.945429 -1.982141 -3.769816 27 1 0 4.741335 -0.262078 -3.612004 28 1 0 4.511735 1.593812 -1.967469 29 1 0 2.563767 1.701622 -0.480578 30 6 0 -0.063508 -1.545606 0.725880 31 6 0 0.836796 -2.604985 0.542549 32 6 0 0.747824 -3.758140 1.327040 33 6 0 -0.233485 -3.866316 2.312015 34 6 0 -1.122963 -2.809349 2.515491 35 6 0 -1.038425 -1.659500 1.731273 36 1 0 -1.720192 -0.832226 1.895801 37 1 0 -1.883623 -2.877138 3.288972 38 1 0 -0.300215 -4.763482 2.921930 39 1 0 1.453323 -4.569416 1.166957 40 1 0 1.621263 -2.535718 -0.201891 41 6 0 0.697882 1.237110 1.049183 42 6 0 1.708236 0.802654 1.922533 43 6 0 2.258006 1.668267 2.868066 44 6 0 1.823567 2.993818 2.943382 45 6 0 0.828065 3.440675 2.075580 46 6 0 0.264897 2.566489 1.140367 47 1 0 -0.533560 2.913038 0.494816 48 1 0 0.480020 4.469336 2.128022 49 1 0 2.255858 3.669656 3.676938 50 1 0 3.027150 1.307176 3.546342 51 1 0 2.063039 -0.222650 1.875117 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2119335 0.1663844 0.1607169 Standard basis: 6-31G(d) (6D, 7F) There are 444 symmetry adapted cartesian basis functions of A symmetry. There are 444 symmetry adapted basis functions of A symmetry. 444 basis functions, 852 primitive gaussians, 444 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2517.6442480770 Hartrees. NAtoms= 51 NActive= 51 NUniq= 51 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= 444 RedAO= T EigKep= 4.75D-04 NBF= 444 NBsUse= 444 1.00D-06 EigRej= -1.00D+00 NBFU= 444 Initial guess from the checkpoint file: "/scratch/webmo-5066/610391/Gau-1195.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999192 0.039760 0.005640 0.001382 Ang= 4.61 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1346.14035559 A.U. after 11 cycles NFock= 11 Conv=0.70D-08 -V/T= 2.0083 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 0.000125895 -0.000580779 -0.000408500 2 6 0.000103510 -0.000780412 0.000354025 3 6 -0.000392019 -0.000127170 0.000483455 4 6 0.000127744 0.000130160 -0.000758345 5 6 0.000205554 0.000037065 0.000354875 6 6 0.000141465 0.000053525 0.000011873 7 6 -0.000020383 -0.000087814 -0.000436131 8 1 -0.000018443 -0.000033750 0.000073552 9 1 -0.000028651 0.000095056 0.000101365 10 1 -0.000037676 -0.000021059 0.000012381 11 1 -0.000103354 0.000027447 0.000028629 12 1 0.000018269 -0.000116062 -0.000069709 13 1 0.000004861 0.000032318 -0.000093242 14 1 -0.000290082 -0.000082827 0.000178012 15 1 -0.000011979 0.000189056 0.000246068 16 8 0.000425495 0.000275626 -0.000511419 17 1 0.000083028 0.000247780 0.000221815 18 1 0.000034808 0.000238573 -0.000167562 19 6 -0.000093757 0.000232277 -0.000383393 20 6 -0.000283511 0.000062957 0.000231891 21 6 0.000032159 -0.000372215 0.000098216 22 6 0.000075985 -0.000145822 -0.000020846 23 6 0.000151148 0.000028235 -0.000097843 24 6 -0.000228973 0.000283498 0.000112815 25 1 -0.000121683 -0.000029500 -0.000179777 26 1 0.000043420 0.000013970 0.000016670 27 1 0.000086887 0.000085187 0.000049693 28 1 0.000015401 -0.000021671 -0.000057401 29 1 -0.000010502 0.000042790 -0.000186302 30 6 0.000000334 0.000092238 0.000104591 31 6 -0.000004912 -0.000285277 -0.000311351 32 6 0.000178308 0.000132957 0.000304976 33 6 0.000172711 0.000128661 0.000021996 34 6 -0.000236206 -0.000054885 -0.000003416 35 6 -0.000125591 0.000187108 0.000067455 36 1 -0.000135331 -0.000116038 -0.000086135 37 1 -0.000013880 0.000004996 -0.000016738 38 1 -0.000001272 -0.000000469 0.000005256 39 1 0.000015349 0.000005015 -0.000036943 40 1 0.000094498 -0.000096515 -0.000160197 41 6 0.000003846 0.000594448 0.000012682 42 6 0.000448573 -0.000127493 0.000715970 43 6 0.000313903 0.000224990 -0.000170616 44 6 -0.000329940 -0.000257935 -0.000355360 45 6 -0.000541541 -0.000124306 0.000885365 46 6 0.000511242 -0.000063954 -0.000694316 47 1 0.000017454 0.000103568 0.000182488 48 1 0.000029053 -0.000079262 0.000088738 49 1 0.000009182 0.000000974 0.000056514 50 1 -0.000069113 -0.000016135 0.000056371 51 1 -0.000371286 0.000070875 0.000127803 ------------------------------------------------------------------- Cartesian Forces: Max 0.000885365 RMS 0.000238609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000878556 RMS 0.000139987 Search for a local minimum. Step number 17 out of a maximum of 306 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 15 16 17 DE= -1.12D-04 DEPred=-9.35D-05 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 2.17D-01 DXNew= 4.2455D+00 6.4973D-01 Trust test= 1.20D+00 RLast= 2.17D-01 DXMaxT set to 2.52D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00069 0.00322 0.00535 0.00593 0.00966 Eigenvalues --- 0.01210 0.01689 0.01798 0.01885 0.02032 Eigenvalues --- 0.02155 0.02184 0.02594 0.02771 0.02825 Eigenvalues --- 0.02846 0.02851 0.02853 0.02855 0.02855 Eigenvalues --- 0.02856 0.02856 0.02856 0.02856 0.02857 Eigenvalues --- 0.02857 0.02857 0.02858 0.02858 0.02858 Eigenvalues --- 0.02860 0.02866 0.02883 0.02946 0.02993 Eigenvalues --- 0.03060 0.03442 0.03711 0.04101 0.04190 Eigenvalues --- 0.04303 0.04498 0.04784 0.04990 0.05253 Eigenvalues --- 0.05365 0.05577 0.05697 0.06114 0.06678 Eigenvalues --- 0.06794 0.06955 0.07051 0.07368 0.07594 Eigenvalues --- 0.08667 0.09144 0.10127 0.11115 0.11830 Eigenvalues --- 0.12167 0.14023 0.14555 0.15935 0.15984 Eigenvalues --- 0.15991 0.15997 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16015 0.16055 0.16063 Eigenvalues --- 0.16092 0.16167 0.16188 0.19521 0.20361 Eigenvalues --- 0.20631 0.21252 0.21983 0.21999 0.22002 Eigenvalues --- 0.22017 0.22030 0.22052 0.22849 0.23208 Eigenvalues --- 0.23388 0.23810 0.24259 0.25606 0.26296 Eigenvalues --- 0.27003 0.27694 0.27932 0.29040 0.29165 Eigenvalues --- 0.29549 0.30109 0.31807 0.31914 0.31927 Eigenvalues --- 0.31963 0.31984 0.32037 0.32108 0.32161 Eigenvalues --- 0.32244 0.32327 0.32580 0.32713 0.33239 Eigenvalues --- 0.33242 0.33246 0.33250 0.33253 0.33258 Eigenvalues --- 0.33261 0.33270 0.33392 0.33502 0.33618 Eigenvalues --- 0.33834 0.34489 0.38112 0.40473 0.50466 Eigenvalues --- 0.50564 0.50710 0.50878 0.51214 0.52409 Eigenvalues --- 0.55857 0.56177 0.56553 0.56670 0.56733 Eigenvalues --- 0.56736 0.56766 0.56787 0.56832 0.56910 Eigenvalues --- 0.57152 0.58226 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 RFO step: Lambda=-1.17102473D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.52250 -1.54124 -0.09817 0.23750 -0.12059 Iteration 1 RMS(Cart)= 0.03956418 RMS(Int)= 0.00059562 Iteration 2 RMS(Cart)= 0.00085956 RMS(Int)= 0.00008990 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00008990 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.64378 0.00049 -0.00336 0.00238 -0.00101 3.64277 R2 3.35247 -0.00011 0.00612 -0.00105 0.00495 3.35742 R3 3.63507 0.00042 -0.00552 0.00522 -0.00030 3.63477 R4 3.50589 0.00006 0.00140 -0.00092 0.00047 3.50636 R5 3.57586 -0.00061 -0.00216 -0.00103 -0.00319 3.57267 R6 2.87970 -0.00015 0.00174 -0.00160 0.00027 2.87996 R7 2.06859 -0.00014 -0.00043 -0.00040 -0.00083 2.06776 R8 2.06835 0.00015 0.00046 0.00027 0.00073 2.06908 R9 2.95155 -0.00026 0.00054 -0.00168 -0.00129 2.95025 R10 2.91484 -0.00010 -0.00411 0.00078 -0.00339 2.91146 R11 2.73952 0.00011 0.00041 0.00018 0.00065 2.74017 R12 2.93030 0.00024 0.00343 0.00013 0.00354 2.93384 R13 2.06530 -0.00013 -0.00121 0.00008 -0.00113 2.06417 R14 2.06976 0.00007 -0.00001 0.00014 0.00014 2.06990 R15 2.91138 0.00002 0.00164 0.00000 0.00178 2.91316 R16 2.07485 -0.00008 -0.00058 -0.00003 -0.00061 2.07424 R17 2.06966 -0.00001 -0.00028 0.00001 -0.00027 2.06939 R18 2.89640 0.00003 -0.00049 0.00037 -0.00002 2.89638 R19 2.07047 -0.00002 -0.00013 -0.00006 -0.00019 2.07028 R20 2.07362 -0.00008 -0.00051 -0.00009 -0.00060 2.07302 R21 2.07797 0.00006 0.00016 0.00011 0.00027 2.07824 R22 2.06934 0.00002 -0.00016 0.00013 -0.00003 2.06931 R23 2.65155 -0.00014 0.00251 -0.00160 0.00092 2.65247 R24 2.66350 0.00013 -0.00118 0.00103 -0.00014 2.66336 R25 2.64421 -0.00037 -0.00093 -0.00008 -0.00101 2.64320 R26 2.04780 0.00010 -0.00098 0.00055 -0.00043 2.04737 R27 2.63249 -0.00025 0.00156 -0.00137 0.00018 2.63267 R28 2.05455 0.00001 -0.00031 0.00016 -0.00015 2.05439 R29 2.63996 -0.00022 -0.00111 0.00021 -0.00091 2.63905 R30 2.05397 -0.00002 -0.00017 -0.00001 -0.00018 2.05379 R31 2.63511 -0.00020 0.00126 -0.00110 0.00016 2.63527 R32 2.05483 -0.00003 -0.00019 -0.00006 -0.00024 2.05459 R33 2.05302 -0.00007 -0.00037 -0.00006 -0.00043 2.05260 R34 2.64996 -0.00002 -0.00082 0.00052 -0.00029 2.64967 R35 2.65522 -0.00016 -0.00046 0.00001 -0.00045 2.65477 R36 2.64096 -0.00029 0.00115 -0.00100 0.00015 2.64111 R37 2.04787 -0.00015 -0.00015 -0.00029 -0.00044 2.04743 R38 2.63537 -0.00018 -0.00021 -0.00031 -0.00052 2.63485 R39 2.05409 -0.00001 -0.00035 0.00010 -0.00025 2.05384 R40 2.63869 -0.00035 0.00113 -0.00114 -0.00002 2.63867 R41 2.05395 -0.00000 -0.00012 0.00003 -0.00009 2.05386 R42 2.63500 -0.00003 -0.00040 0.00004 -0.00036 2.63463 R43 2.05405 -0.00001 -0.00031 0.00006 -0.00025 2.05380 R44 2.04951 -0.00017 -0.00045 -0.00037 -0.00082 2.04869 R45 2.65391 -0.00075 -0.00018 -0.00144 -0.00162 2.65229 R46 2.64767 -0.00018 0.00449 -0.00253 0.00196 2.64963 R47 2.63586 0.00006 0.00084 -0.00035 0.00049 2.63635 R48 2.05223 0.00026 -0.00017 0.00090 0.00073 2.05296 R49 2.63987 -0.00028 -0.00058 -0.00011 -0.00070 2.63917 R50 2.05453 -0.00002 -0.00013 -0.00007 -0.00020 2.05433 R51 2.63465 0.00037 0.00064 0.00040 0.00104 2.63569 R52 2.05428 -0.00004 -0.00012 -0.00012 -0.00024 2.05404 R53 2.64291 -0.00088 -0.00044 -0.00138 -0.00182 2.64108 R54 2.05453 -0.00001 -0.00031 0.00009 -0.00022 2.05431 R55 2.04786 0.00019 0.00093 0.00004 0.00096 2.04882 A1 1.28702 -0.00005 0.00058 -0.00079 -0.00015 1.28687 A2 1.61686 0.00018 -0.00055 0.00376 0.00331 1.62017 A3 1.85932 0.00008 0.00801 0.00039 0.00842 1.86774 A4 2.58965 -0.00043 -0.01667 0.00065 -0.01604 2.57360 A5 2.68352 0.00010 0.00788 0.00056 0.00843 2.69195 A6 1.77111 0.00003 -0.00193 -0.00225 -0.00417 1.76694 A7 1.51480 -0.00023 -0.00764 0.00147 -0.00613 1.50867 A8 1.81370 -0.00010 -0.00597 0.00263 -0.00334 1.81036 A9 1.64936 -0.00004 0.00464 -0.00448 0.00012 1.64948 A10 1.77229 0.00030 0.00803 -0.00140 0.00665 1.77894 A11 1.57267 -0.00008 0.00029 -0.00008 0.00024 1.57291 A12 1.98846 0.00023 0.01547 -0.00247 0.01286 2.00132 A13 1.96893 -0.00017 -0.01450 0.00268 -0.01188 1.95705 A14 2.02893 0.00003 0.00939 -0.00406 0.00516 2.03410 A15 1.99629 0.00002 -0.01131 0.00483 -0.00663 1.98966 A16 1.89462 -0.00003 0.00038 -0.00063 -0.00009 1.89453 A17 2.06089 -0.00005 -0.00022 0.00002 -0.00001 2.06088 A18 2.03529 0.00002 0.00295 0.00041 0.00354 2.03883 A19 1.69012 0.00007 0.00065 -0.00008 0.00054 1.69066 A20 1.81701 0.00006 -0.00343 0.00014 -0.00372 1.81329 A21 1.94368 0.00004 0.00321 -0.00038 0.00289 1.94658 A22 1.91525 -0.00017 -0.00283 -0.00021 -0.00297 1.91229 A23 1.85954 0.00002 -0.00028 0.00034 -0.00077 1.85876 A24 1.89624 0.00005 0.00350 0.00122 0.00498 1.90122 A25 1.94982 -0.00005 -0.00389 -0.00078 -0.00447 1.94535 A26 1.94224 0.00004 0.00447 0.00047 0.00514 1.94738 A27 1.94928 -0.00004 -0.00444 -0.00025 -0.00445 1.94483 A28 1.86717 -0.00001 0.00091 -0.00095 -0.00015 1.86702 A29 1.82717 -0.00008 0.00327 0.00036 0.00314 1.83030 A30 1.92251 0.00001 -0.00002 -0.00081 -0.00073 1.92179 A31 1.96712 0.00001 0.00018 -0.00041 -0.00005 1.96707 A32 1.90717 0.00004 0.00145 -0.00051 0.00110 1.90827 A33 1.97340 0.00004 -0.00376 0.00126 -0.00237 1.97104 A34 1.86657 -0.00001 -0.00098 0.00005 -0.00102 1.86555 A35 1.78682 -0.00002 0.00179 0.00009 0.00169 1.78851 A36 1.97499 -0.00003 -0.00078 0.00004 -0.00060 1.97439 A37 1.92484 0.00004 0.00025 -0.00009 0.00014 1.92497 A38 1.98393 0.00004 0.00125 -0.00017 0.00117 1.98510 A39 1.90920 -0.00006 -0.00271 -0.00019 -0.00287 1.90634 A40 1.88271 0.00002 0.00012 0.00029 0.00037 1.88309 A41 1.81377 0.00003 -0.00369 -0.00021 -0.00435 1.80942 A42 1.90894 -0.00003 -0.00080 0.00063 -0.00013 1.90881 A43 1.94251 0.00004 0.00128 0.00079 0.00229 1.94480 A44 1.91442 -0.00002 0.00180 -0.00049 0.00141 1.91583 A45 1.99893 -0.00000 -0.00045 0.00040 0.00009 1.99903 A46 1.88377 -0.00002 0.00171 -0.00105 0.00059 1.88436 A47 1.72741 0.00007 -0.00316 0.00073 -0.00234 1.72507 A48 2.15157 -0.00014 0.00338 -0.00034 0.00298 2.15456 A49 2.08049 0.00031 -0.00280 0.00128 -0.00157 2.07892 A50 2.04349 -0.00017 -0.00022 -0.00077 -0.00102 2.04247 A51 2.11998 0.00006 -0.00042 0.00054 0.00013 2.12011 A52 2.09353 0.00007 -0.00061 0.00062 0.00000 2.09354 A53 2.06963 -0.00013 0.00101 -0.00114 -0.00013 2.06950 A54 2.10105 0.00011 0.00026 0.00031 0.00057 2.10162 A55 2.08558 -0.00009 0.00056 -0.00068 -0.00012 2.08546 A56 2.09656 -0.00002 -0.00081 0.00037 -0.00045 2.09611 A57 2.08057 -0.00003 0.00010 -0.00035 -0.00025 2.08032 A58 2.10303 -0.00005 0.00004 -0.00029 -0.00024 2.10279 A59 2.09955 0.00008 -0.00012 0.00062 0.00051 2.10005 A60 2.09610 -0.00000 -0.00024 0.00003 -0.00021 2.09589 A61 2.09732 0.00002 0.00027 0.00001 0.00028 2.09760 A62 2.08972 -0.00001 -0.00003 -0.00004 -0.00007 2.08966 A63 2.12431 0.00003 0.00056 0.00032 0.00089 2.12520 A64 2.09511 0.00004 0.00049 -0.00010 0.00038 2.09549 A65 2.06376 -0.00007 -0.00105 -0.00023 -0.00129 2.06247 A66 2.16701 0.00030 -0.00514 0.00511 -0.00007 2.16694 A67 2.04645 -0.00007 0.00447 -0.00401 0.00042 2.04687 A68 2.06892 -0.00022 0.00114 -0.00136 -0.00024 2.06868 A69 2.10493 0.00009 -0.00035 0.00035 0.00001 2.10494 A70 2.10165 0.00001 0.00047 0.00032 0.00077 2.10243 A71 2.07652 -0.00010 -0.00008 -0.00067 -0.00077 2.07575 A72 2.10049 0.00007 -0.00079 0.00077 -0.00002 2.10048 A73 2.08502 -0.00003 0.00074 -0.00056 0.00018 2.08520 A74 2.09767 -0.00005 0.00006 -0.00022 -0.00017 2.09750 A75 2.08569 -0.00005 0.00087 -0.00080 0.00006 2.08575 A76 2.09851 0.00003 0.00006 0.00018 0.00024 2.09876 A77 2.09895 0.00003 -0.00091 0.00060 -0.00030 2.09865 A78 2.09860 0.00001 -0.00065 0.00038 -0.00027 2.09833 A79 2.09702 -0.00002 -0.00037 0.00012 -0.00025 2.09677 A80 2.08756 0.00001 0.00103 -0.00051 0.00052 2.08808 A81 2.10754 0.00011 -0.00017 0.00058 0.00042 2.10796 A82 2.07474 0.00004 0.00029 -0.00050 -0.00022 2.07452 A83 2.10085 -0.00015 -0.00011 -0.00008 -0.00020 2.10065 A84 2.09050 -0.00051 0.01780 -0.01138 0.00641 2.09691 A85 2.12626 0.00020 -0.01554 0.00927 -0.00628 2.11998 A86 2.06619 0.00031 -0.00238 0.00219 -0.00019 2.06600 A87 2.10963 -0.00002 0.00031 -0.00011 0.00020 2.10983 A88 2.09435 -0.00013 0.00091 -0.00157 -0.00066 2.09369 A89 2.07914 0.00015 -0.00124 0.00172 0.00048 2.07962 A90 2.09767 -0.00018 0.00144 -0.00136 0.00007 2.09774 A91 2.08936 0.00000 -0.00154 0.00047 -0.00107 2.08829 A92 2.09615 0.00018 0.00010 0.00089 0.00100 2.09715 A93 2.08590 -0.00006 -0.00031 0.00015 -0.00016 2.08574 A94 2.09744 0.00007 -0.00077 0.00068 -0.00009 2.09735 A95 2.09983 -0.00001 0.00108 -0.00083 0.00026 2.10009 A96 2.09833 0.00010 -0.00079 0.00086 0.00007 2.09840 A97 2.09649 0.00005 0.00117 -0.00018 0.00099 2.09748 A98 2.08834 -0.00015 -0.00037 -0.00071 -0.00107 2.08726 A99 2.10848 -0.00016 0.00178 -0.00176 0.00002 2.10850 A100 2.08559 0.00007 0.00025 0.00017 0.00042 2.08600 A101 2.08880 0.00009 -0.00203 0.00163 -0.00040 2.08840 D1 -0.06837 0.00003 -0.00787 -0.00124 -0.00912 -0.07749 D2 -2.14519 -0.00002 -0.02223 0.00397 -0.01834 -2.16354 D3 1.96760 -0.00001 -0.02344 0.00463 -0.01878 1.94883 D4 -2.81193 -0.00000 -0.01721 0.00007 -0.01711 -2.82904 D5 1.39444 -0.00005 -0.03157 0.00528 -0.02634 1.36810 D6 -0.77595 -0.00005 -0.03278 0.00594 -0.02677 -0.80272 D7 1.63243 0.00003 -0.01183 -0.00396 -0.01579 1.61663 D8 -0.44439 -0.00002 -0.02620 0.00126 -0.02501 -0.46941 D9 -2.61478 -0.00002 -0.02741 0.00191 -0.02545 -2.64023 D10 -1.01452 0.00004 -0.01603 -0.00210 -0.01809 -1.03261 D11 -3.09133 -0.00000 -0.03039 0.00311 -0.02731 -3.11865 D12 1.02146 -0.00000 -0.03160 0.00377 -0.02775 0.99372 D13 0.07277 -0.00004 0.00837 0.00128 0.00967 0.08244 D14 1.13941 0.00017 -0.00273 0.00864 0.00590 1.14531 D15 -1.74371 -0.00011 -0.00062 0.00042 -0.00019 -1.74391 D16 2.77430 -0.00037 -0.00734 0.00152 -0.00588 2.76842 D17 2.23794 -0.00004 0.01361 0.00163 0.01523 2.25317 D18 -0.76727 -0.00005 0.01166 0.00020 0.01184 -0.75543 D19 1.23797 -0.00021 0.02286 -0.00461 0.01829 1.25626 D20 -1.76724 -0.00022 0.02090 -0.00603 0.01490 -1.75234 D21 -2.16464 0.00009 0.02104 0.00340 0.02444 -2.14020 D22 1.11334 0.00008 0.01908 0.00197 0.02105 1.13439 D23 -0.36554 0.00037 0.02985 0.00108 0.03092 -0.33462 D24 2.91244 0.00036 0.02790 -0.00034 0.02753 2.93997 D25 1.56302 0.00021 -0.01903 0.00595 -0.01309 1.54993 D26 -1.62243 0.00020 -0.00874 -0.00108 -0.00983 -1.63226 D27 2.89376 0.00017 -0.01780 0.00460 -0.01321 2.88055 D28 -0.29169 0.00016 -0.00751 -0.00243 -0.00995 -0.30164 D29 -0.13112 0.00001 -0.01884 0.00090 -0.01797 -0.14908 D30 2.96662 0.00001 -0.00855 -0.00613 -0.01471 2.95191 D31 -1.83545 -0.00000 -0.02456 0.00540 -0.01912 -1.85457 D32 1.26228 -0.00001 -0.01427 -0.00163 -0.01586 1.24642 D33 -2.95418 0.00004 -0.02096 -0.00140 -0.02236 -2.97654 D34 0.16383 0.00007 -0.02801 0.00243 -0.02557 0.13826 D35 2.43442 0.00005 -0.02900 -0.00179 -0.03081 2.40362 D36 -0.73075 0.00009 -0.03606 0.00204 -0.03402 -0.76477 D37 -1.16575 0.00014 -0.02141 -0.00128 -0.02270 -1.18845 D38 1.95226 0.00018 -0.02846 0.00254 -0.02591 1.92635 D39 0.67048 0.00007 -0.02538 0.00019 -0.02519 0.64528 D40 -2.49470 0.00011 -0.03243 0.00402 -0.02841 -2.52310 D41 -1.99033 -0.00012 0.00524 0.00192 0.00705 -1.98328 D42 2.10786 -0.00019 0.00764 0.00128 0.00909 2.11695 D43 0.08093 -0.00004 0.00946 0.00142 0.01092 0.09185 D44 0.05080 0.00011 0.02533 -0.00198 0.02326 0.07407 D45 -2.13420 0.00004 0.02772 -0.00262 0.02531 -2.10889 D46 2.12206 0.00018 0.02955 -0.00248 0.02713 2.14919 D47 2.28144 0.00011 0.02386 -0.00209 0.02158 2.30302 D48 0.09644 0.00004 0.02626 -0.00273 0.02363 0.12006 D49 -1.93050 0.00018 0.02808 -0.00259 0.02545 -1.90504 D50 -2.47057 -0.00004 -0.04912 -0.00250 -0.05159 -2.52216 D51 1.71840 -0.00012 -0.05612 -0.00391 -0.05995 1.65846 D52 -0.33737 -0.00012 -0.05715 -0.00305 -0.06024 -0.39760 D53 -0.18214 0.00001 -0.04840 -0.00179 -0.05014 -0.23227 D54 -2.27635 -0.00007 -0.05540 -0.00319 -0.05849 -2.33485 D55 1.95107 -0.00007 -0.05642 -0.00234 -0.05878 1.89228 D56 1.88043 -0.00013 -0.05214 -0.00214 -0.05437 1.82606 D57 -0.21379 -0.00022 -0.05915 -0.00354 -0.06272 -0.27651 D58 -2.26955 -0.00021 -0.06017 -0.00269 -0.06301 -2.33257 D59 2.88296 0.00001 0.03328 0.00117 0.03437 2.91733 D60 0.83968 0.00003 0.03350 0.00156 0.03506 0.87475 D61 -1.24019 0.00005 0.03110 0.00196 0.03299 -1.20720 D62 0.57959 0.00000 0.03433 0.00069 0.03494 0.61453 D63 -1.46369 0.00003 0.03455 0.00108 0.03564 -1.42805 D64 2.73962 0.00004 0.03214 0.00149 0.03357 2.77319 D65 -1.50241 0.00001 0.03387 0.00116 0.03505 -1.46737 D66 2.73749 0.00003 0.03409 0.00155 0.03574 2.77323 D67 0.65761 0.00004 0.03169 0.00195 0.03367 0.69129 D68 -0.08907 0.00003 -0.01015 -0.00166 -0.01181 -0.10088 D69 2.07125 0.00003 -0.00874 -0.00183 -0.01034 2.06091 D70 -2.20947 0.00003 -0.01277 -0.00201 -0.01498 -2.22445 D71 -0.27913 -0.00001 0.04467 0.00213 0.04675 -0.23238 D72 1.76928 0.00000 0.04814 0.00134 0.04941 1.81870 D73 -2.43085 -0.00000 0.04699 0.00058 0.04759 -2.38326 D74 1.78510 0.00009 0.05114 0.00407 0.05512 1.84022 D75 -2.44967 0.00009 0.05461 0.00328 0.05778 -2.39189 D76 -0.36662 0.00009 0.05347 0.00251 0.05596 -0.31066 D77 -2.41268 0.00007 0.05235 0.00302 0.05540 -2.35728 D78 -0.36426 0.00008 0.05582 0.00223 0.05806 -0.30620 D79 1.71880 0.00007 0.05467 0.00146 0.05624 1.77503 D80 0.63473 -0.00004 -0.02348 -0.00174 -0.02528 0.60946 D81 2.77708 -0.00002 -0.02121 -0.00186 -0.02308 2.75399 D82 -1.39553 0.00002 -0.02141 -0.00153 -0.02292 -1.41845 D83 -1.42417 -0.00002 -0.02589 -0.00074 -0.02665 -1.45082 D84 0.71817 -0.00000 -0.02362 -0.00086 -0.02446 0.69372 D85 2.82875 0.00004 -0.02382 -0.00053 -0.02429 2.80446 D86 2.78239 -0.00006 -0.02325 -0.00126 -0.02461 2.75778 D87 -1.35845 -0.00004 -0.02098 -0.00138 -0.02242 -1.38087 D88 0.75213 0.00000 -0.02118 -0.00105 -0.02225 0.72988 D89 -0.75754 0.00000 -0.00738 0.00084 -0.00635 -0.76389 D90 1.28191 -0.00002 -0.00942 0.00123 -0.00815 1.27377 D91 -2.88040 -0.00006 -0.00615 -0.00023 -0.00625 -2.88665 D92 -2.89382 0.00003 -0.00829 0.00082 -0.00736 -2.90118 D93 -0.85437 0.00001 -0.01033 0.00121 -0.00916 -0.86352 D94 1.26650 -0.00003 -0.00706 -0.00025 -0.00726 1.25924 D95 1.28396 0.00001 -0.00733 0.00070 -0.00656 1.27740 D96 -2.95977 -0.00001 -0.00938 0.00109 -0.00835 -2.96813 D97 -0.83890 -0.00005 -0.00611 -0.00036 -0.00646 -0.84536 D98 -3.03190 -0.00001 -0.00092 -0.00071 -0.00159 -3.03349 D99 0.10007 0.00006 -0.00294 0.00154 -0.00138 0.09870 D100 -0.02401 0.00003 0.00086 0.00084 0.00169 -0.02232 D101 3.10797 0.00010 -0.00117 0.00309 0.00190 3.10987 D102 3.05871 -0.00007 0.00141 -0.00054 0.00088 3.05959 D103 -0.08725 -0.00010 -0.00083 -0.00186 -0.00267 -0.08992 D104 0.04514 -0.00008 -0.00071 -0.00190 -0.00261 0.04252 D105 -3.10082 -0.00011 -0.00295 -0.00322 -0.00617 -3.10699 D106 -0.00845 0.00005 -0.00028 0.00110 0.00083 -0.00763 D107 3.13420 0.00002 -0.00196 0.00137 -0.00059 3.13361 D108 -3.14055 -0.00002 0.00172 -0.00112 0.00061 -3.13994 D109 0.00210 -0.00005 0.00005 -0.00085 -0.00080 0.00129 D110 0.02098 -0.00008 -0.00045 -0.00200 -0.00245 0.01853 D111 -3.13007 -0.00008 0.00244 -0.00341 -0.00097 -3.13104 D112 -3.12168 -0.00005 0.00124 -0.00227 -0.00102 -3.12270 D113 0.01046 -0.00006 0.00413 -0.00368 0.00045 0.01091 D114 -0.00027 0.00003 0.00057 0.00096 0.00152 0.00125 D115 3.13222 0.00003 0.00151 0.00041 0.00192 3.13413 D116 -3.13243 0.00003 -0.00231 0.00237 0.00006 -3.13238 D117 0.00006 0.00003 -0.00137 0.00182 0.00045 0.00050 D118 -0.03378 0.00005 0.00001 0.00103 0.00104 -0.03274 D119 3.11210 0.00007 0.00220 0.00232 0.00452 3.11662 D120 3.11688 0.00005 -0.00093 0.00157 0.00064 3.11752 D121 -0.02043 0.00008 0.00126 0.00286 0.00413 -0.01630 D122 3.11817 0.00008 0.00788 -0.00278 0.00507 3.12324 D123 -0.00912 0.00009 0.00599 -0.00251 0.00345 -0.00567 D124 0.02096 0.00008 -0.00263 0.00439 0.00176 0.02272 D125 -3.10633 0.00009 -0.00452 0.00466 0.00014 -3.10619 D126 -3.11799 -0.00006 -0.00526 0.00183 -0.00347 -3.12146 D127 0.01249 -0.00004 -0.00487 0.00148 -0.00342 0.00907 D128 -0.01771 -0.00006 0.00421 -0.00461 -0.00040 -0.01811 D129 3.11277 -0.00003 0.00460 -0.00496 -0.00035 3.11243 D130 -0.00877 -0.00006 0.00015 -0.00204 -0.00190 -0.01066 D131 3.13810 -0.00000 -0.00243 0.00084 -0.00159 3.13651 D132 3.11873 -0.00007 0.00202 -0.00230 -0.00029 3.11844 D133 -0.01759 -0.00001 -0.00056 0.00058 0.00001 -0.01758 D134 -0.00711 0.00001 0.00083 -0.00022 0.00062 -0.00649 D135 -3.14024 0.00003 -0.00101 0.00132 0.00031 -3.13992 D136 3.12916 -0.00005 0.00344 -0.00312 0.00032 3.12948 D137 -0.00396 -0.00003 0.00159 -0.00158 0.00001 -0.00395 D138 0.01038 0.00001 0.00073 0.00001 0.00074 0.01111 D139 -3.12767 0.00002 -0.00078 0.00147 0.00068 -3.12699 D140 -3.13969 -0.00000 0.00258 -0.00153 0.00105 -3.13864 D141 0.00545 0.00000 0.00107 -0.00007 0.00100 0.00645 D142 0.00218 0.00001 -0.00330 0.00246 -0.00085 0.00133 D143 -3.12813 -0.00001 -0.00371 0.00282 -0.00090 -3.12904 D144 3.14025 0.00001 -0.00180 0.00100 -0.00080 3.13945 D145 0.00993 -0.00002 -0.00221 0.00137 -0.00085 0.00908 D146 3.13087 0.00002 -0.00979 0.00456 -0.00531 3.12556 D147 -0.02365 0.00016 -0.01163 0.00875 -0.00295 -0.02660 D148 0.01205 -0.00002 -0.00288 0.00076 -0.00210 0.00994 D149 3.14072 0.00012 -0.00473 0.00495 0.00025 3.14097 D150 -3.11493 0.00000 0.00754 -0.00246 0.00501 -3.10992 D151 0.05392 -0.00005 0.00756 -0.00399 0.00351 0.05743 D152 0.00340 0.00003 0.00080 0.00113 0.00193 0.00533 D153 -3.11094 -0.00003 0.00082 -0.00039 0.00044 -3.11050 D154 -0.01927 0.00002 0.00146 -0.00035 0.00110 -0.01817 D155 3.12309 0.00005 0.00328 -0.00082 0.00247 3.12556 D156 3.13513 -0.00011 0.00327 -0.00447 -0.00123 3.13390 D157 -0.00569 -0.00009 0.00510 -0.00494 0.00014 -0.00555 D158 0.01077 -0.00003 0.00204 -0.00193 0.00012 0.01088 D159 -3.13604 -0.00000 0.00260 -0.00148 0.00113 -3.13491 D160 -3.13160 -0.00006 0.00021 -0.00146 -0.00126 -3.13286 D161 0.00478 -0.00003 0.00077 -0.00101 -0.00025 0.00454 D162 0.00457 0.00004 -0.00410 0.00381 -0.00028 0.00428 D163 3.13773 -0.00001 -0.00156 0.00014 -0.00143 3.13630 D164 -3.13181 0.00001 -0.00466 0.00335 -0.00130 -3.13311 D165 0.00135 -0.00004 -0.00212 -0.00032 -0.00244 -0.00109 D166 -0.01172 -0.00004 0.00269 -0.00344 -0.00076 -0.01248 D167 3.10257 0.00002 0.00271 -0.00193 0.00074 3.10331 D168 3.13827 0.00001 0.00015 0.00021 0.00037 3.13863 D169 -0.03063 0.00007 0.00017 0.00172 0.00187 -0.02876 Item Value Threshold Converged? Maximum Force 0.000879 0.000450 NO RMS Force 0.000140 0.000300 YES Maximum Displacement 0.211775 0.001800 NO RMS Displacement 0.039562 0.001200 NO Predicted change in Energy=-6.279484D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C24H25OP Framework group C1[X(C24H25OP)] Deg. of freedom 147 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 -0.006785 0.029562 -0.241385 2 6 0 -1.075993 -0.285046 -1.814195 3 6 0 -2.288823 0.315945 -1.113864 4 6 0 -3.490377 -0.625867 -0.787332 5 6 0 -4.777631 0.223338 -0.966638 6 6 0 -4.281874 1.680726 -1.048545 7 6 0 -2.946957 1.535289 -1.787471 8 1 0 -3.131451 1.310584 -2.848101 9 1 0 -2.300583 2.417734 -1.736642 10 1 0 -4.991786 2.349256 -1.547862 11 1 0 -4.096546 2.076667 -0.042423 12 1 0 -5.278055 -0.043681 -1.906367 13 1 0 -5.504255 0.064348 -0.162940 14 1 0 -3.387968 -0.988524 0.237916 15 1 0 -3.497877 -1.506439 -1.438726 16 8 0 -1.601487 0.738870 0.090837 17 1 0 -1.153444 -1.335340 -2.111148 18 1 0 -0.725460 0.295089 -2.674079 19 6 0 1.644257 -0.142328 -1.213046 20 6 0 2.678490 0.804834 -1.154662 21 6 0 3.807409 0.704888 -1.974401 22 6 0 3.936521 -0.353609 -2.870939 23 6 0 2.914715 -1.301629 -2.957295 24 6 0 1.781155 -1.182838 -2.153779 25 1 0 0.995026 -1.924340 -2.263225 26 1 0 2.995594 -2.130373 -3.656393 27 1 0 4.817768 -0.437685 -3.501428 28 1 0 4.585818 1.460862 -1.907667 29 1 0 2.608076 1.641060 -0.469411 30 6 0 -0.078402 -1.516544 0.781968 31 6 0 0.810846 -2.592139 0.646547 32 6 0 0.701902 -3.713831 1.473144 33 6 0 -0.287122 -3.772591 2.454191 34 6 0 -1.164904 -2.698051 2.611000 35 6 0 -1.061250 -1.580639 1.783710 36 1 0 -1.734137 -0.740226 1.911154 37 1 0 -1.930957 -2.727209 3.381387 38 1 0 -0.369412 -4.644998 3.097143 39 1 0 1.398069 -4.539174 1.349055 40 1 0 1.601383 -2.561359 -0.093710 41 6 0 0.678422 1.285014 0.994984 42 6 0 1.649641 0.895268 1.930254 43 6 0 2.179706 1.813416 2.837077 44 6 0 1.763492 3.146296 2.811351 45 6 0 0.805084 3.548795 1.881422 46 6 0 0.261778 2.623772 0.985631 47 1 0 -0.508397 2.938704 0.290563 48 1 0 0.469599 4.582488 1.855010 49 1 0 2.181304 3.862690 3.513971 50 1 0 2.920116 1.486380 3.562776 51 1 0 1.990743 -0.135726 1.960554 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2124377 0.1671697 0.1602683 Standard basis: 6-31G(d) (6D, 7F) There are 444 symmetry adapted cartesian basis functions of A symmetry. There are 444 symmetry adapted basis functions of A symmetry. 444 basis functions, 852 primitive gaussians, 444 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2518.4782610976 Hartrees. NAtoms= 51 NActive= 51 NUniq= 51 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= 444 RedAO= T EigKep= 4.75D-04 NBF= 444 NBsUse= 444 1.00D-06 EigRej= -1.00D+00 NBFU= 444 Initial guess from the checkpoint file: "/scratch/webmo-5066/610391/Gau-1195.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999733 0.021844 0.007424 0.000829 Ang= 2.65 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1346.14044703 A.U. after 11 cycles NFock= 11 Conv=0.80D-08 -V/T= 2.0083 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 0.000616342 -0.001006050 -0.000888916 2 6 0.000807710 -0.000024929 0.000107138 3 6 -0.000271427 -0.000449029 0.000262552 4 6 0.000135590 0.000383215 -0.000735406 5 6 0.000154486 0.000078689 0.000222518 6 6 0.000050463 0.000036908 -0.000043741 7 6 0.000084372 0.000031841 -0.000160482 8 1 -0.000007999 0.000048184 0.000056778 9 1 0.000022996 0.000127105 0.000030537 10 1 -0.000058680 0.000018497 0.000077446 11 1 -0.000031080 0.000011647 0.000014798 12 1 0.000002402 -0.000117735 -0.000001411 13 1 0.000022237 0.000009669 -0.000150971 14 1 -0.000337295 -0.000235678 -0.000061286 15 1 -0.000089761 0.000242094 0.000229515 16 8 -0.000257646 -0.000152359 0.000541636 17 1 0.000009397 -0.000034757 -0.000052221 18 1 -0.000182163 0.000070933 0.000012802 19 6 -0.000392996 0.000471001 -0.000127489 20 6 -0.000046128 -0.000363230 0.000379158 21 6 -0.000214392 -0.000120405 0.000144131 22 6 0.000131882 -0.000004891 -0.000226471 23 6 0.000204607 -0.000137880 -0.000040491 24 6 -0.000462254 0.000184557 -0.000082601 25 1 -0.000015323 -0.000077200 -0.000024493 26 1 -0.000026883 -0.000002568 0.000064751 27 1 0.000028425 0.000124292 0.000072209 28 1 0.000020418 0.000013351 -0.000122552 29 1 0.000009739 0.000131173 -0.000155117 30 6 -0.000134648 0.000363396 0.000216987 31 6 -0.000127588 -0.000404802 -0.000230310 32 6 0.000166357 0.000267813 0.000253208 33 6 0.000265367 -0.000010776 0.000024054 34 6 -0.000333072 -0.000087687 -0.000095828 35 6 0.000008345 0.000070361 -0.000062021 36 1 0.000187003 -0.000046058 0.000146475 37 1 0.000076249 -0.000026501 0.000003976 38 1 -0.000038918 -0.000026975 -0.000014568 39 1 -0.000072323 0.000026791 -0.000060957 40 1 0.000063053 0.000122995 -0.000098693 41 6 0.000800437 0.001141740 0.000178047 42 6 -0.000197327 -0.000361353 0.000740406 43 6 0.000257748 0.000203380 -0.000138326 44 6 -0.000279204 -0.000178243 -0.000218115 45 6 -0.000405713 -0.000134814 0.000499563 46 6 -0.000073899 -0.000373803 -0.000340032 47 1 -0.000074954 0.000025850 -0.000109606 48 1 0.000079840 0.000027022 -0.000065735 49 1 0.000096972 0.000004219 0.000014644 50 1 0.000024882 -0.000030216 -0.000053968 51 1 -0.000195644 0.000171217 0.000068475 ------------------------------------------------------------------- Cartesian Forces: Max 0.001141740 RMS 0.000264799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001256616 RMS 0.000148491 Search for a local minimum. Step number 18 out of a maximum of 306 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 16 17 18 DE= -9.14D-05 DEPred=-6.28D-05 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 3.09D-01 DXNew= 4.2455D+00 9.2837D-01 Trust test= 1.46D+00 RLast= 3.09D-01 DXMaxT set to 2.52D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00046 0.00234 0.00543 0.00592 0.00968 Eigenvalues --- 0.01162 0.01723 0.01827 0.01881 0.02018 Eigenvalues --- 0.02149 0.02193 0.02589 0.02773 0.02826 Eigenvalues --- 0.02847 0.02851 0.02852 0.02854 0.02855 Eigenvalues --- 0.02856 0.02856 0.02856 0.02856 0.02857 Eigenvalues --- 0.02857 0.02857 0.02858 0.02858 0.02859 Eigenvalues --- 0.02861 0.02875 0.02894 0.02957 0.03003 Eigenvalues --- 0.03054 0.03458 0.03712 0.04097 0.04194 Eigenvalues --- 0.04317 0.04608 0.04956 0.05005 0.05260 Eigenvalues --- 0.05365 0.05569 0.05710 0.06106 0.06692 Eigenvalues --- 0.06894 0.06925 0.07084 0.07413 0.07516 Eigenvalues --- 0.08671 0.09157 0.10137 0.11120 0.11840 Eigenvalues --- 0.12194 0.13881 0.14382 0.15936 0.15986 Eigenvalues --- 0.15995 0.15997 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16008 0.16027 0.16061 0.16074 Eigenvalues --- 0.16116 0.16172 0.16205 0.19601 0.20303 Eigenvalues --- 0.20510 0.21438 0.21983 0.22000 0.22015 Eigenvalues --- 0.22017 0.22026 0.22079 0.22948 0.23287 Eigenvalues --- 0.23393 0.23834 0.24470 0.25696 0.26254 Eigenvalues --- 0.27014 0.27770 0.27971 0.29002 0.29161 Eigenvalues --- 0.29395 0.30042 0.31812 0.31910 0.31927 Eigenvalues --- 0.31962 0.31983 0.32038 0.32107 0.32168 Eigenvalues --- 0.32299 0.32335 0.32654 0.32842 0.33239 Eigenvalues --- 0.33243 0.33246 0.33250 0.33254 0.33258 Eigenvalues --- 0.33262 0.33270 0.33457 0.33583 0.33720 Eigenvalues --- 0.33859 0.34336 0.38742 0.47618 0.50503 Eigenvalues --- 0.50605 0.50822 0.50875 0.51313 0.52238 Eigenvalues --- 0.55849 0.56226 0.56584 0.56703 0.56731 Eigenvalues --- 0.56742 0.56782 0.56800 0.56830 0.56904 Eigenvalues --- 0.57433 0.59316 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 RFO step: Lambda=-1.47261838D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.35796 0.96346 -1.52611 0.11151 0.20818 RFO-DIIS coefs: -0.11500 Iteration 1 RMS(Cart)= 0.03848189 RMS(Int)= 0.00067950 Iteration 2 RMS(Cart)= 0.00092380 RMS(Int)= 0.00018451 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00018450 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.64277 0.00022 -0.00241 0.00148 -0.00101 3.64176 R2 3.35742 -0.00015 0.00582 -0.00097 0.00464 3.36206 R3 3.63477 0.00075 -0.00488 0.00418 -0.00070 3.63407 R4 3.50636 -0.00027 0.00129 -0.00126 0.00003 3.50639 R5 3.57267 -0.00028 -0.00241 -0.00067 -0.00308 3.56959 R6 2.87996 -0.00034 0.00142 -0.00140 0.00026 2.88022 R7 2.06776 -0.00000 -0.00057 -0.00013 -0.00070 2.06706 R8 2.06908 0.00010 0.00071 -0.00002 0.00069 2.06977 R9 2.95025 -0.00057 -0.00014 -0.00170 -0.00215 2.94810 R10 2.91146 0.00014 -0.00436 0.00108 -0.00340 2.90805 R11 2.74017 -0.00043 0.00070 -0.00045 0.00036 2.74053 R12 2.93384 0.00019 0.00389 -0.00012 0.00372 2.93756 R13 2.06417 0.00017 -0.00134 0.00047 -0.00087 2.06330 R14 2.06990 0.00012 0.00010 0.00010 0.00020 2.07010 R15 2.91316 0.00003 0.00188 0.00002 0.00217 2.91534 R16 2.07424 -0.00000 -0.00067 0.00007 -0.00060 2.07364 R17 2.06939 0.00003 -0.00028 0.00002 -0.00026 2.06914 R18 2.89638 -0.00001 -0.00038 0.00031 0.00014 2.89652 R19 2.07028 0.00002 -0.00015 -0.00001 -0.00017 2.07012 R20 2.07302 -0.00003 -0.00060 -0.00000 -0.00060 2.07242 R21 2.07824 0.00006 0.00025 0.00003 0.00029 2.07853 R22 2.06931 0.00010 -0.00011 0.00013 0.00002 2.06933 R23 2.65247 -0.00027 0.00229 -0.00143 0.00087 2.65333 R24 2.66336 0.00023 -0.00112 0.00078 -0.00034 2.66302 R25 2.64320 -0.00002 -0.00122 0.00025 -0.00097 2.64223 R26 2.04737 0.00012 -0.00078 0.00041 -0.00037 2.04700 R27 2.63267 -0.00026 0.00130 -0.00102 0.00028 2.63295 R28 2.05439 0.00008 -0.00026 0.00014 -0.00012 2.05428 R29 2.63905 0.00004 -0.00124 0.00040 -0.00085 2.63821 R30 2.05379 0.00005 -0.00017 0.00003 -0.00014 2.05366 R31 2.63527 -0.00017 0.00106 -0.00085 0.00021 2.63549 R32 2.05459 0.00006 -0.00020 0.00003 -0.00018 2.05441 R33 2.05260 0.00005 -0.00029 0.00002 -0.00026 2.05233 R34 2.64967 -0.00001 -0.00078 0.00043 -0.00035 2.64932 R35 2.65477 0.00013 -0.00059 0.00016 -0.00042 2.65435 R36 2.64111 -0.00030 0.00083 -0.00078 0.00006 2.64116 R37 2.04743 0.00003 -0.00036 0.00018 -0.00018 2.04726 R38 2.63485 0.00007 -0.00037 -0.00003 -0.00040 2.63444 R39 2.05384 0.00008 -0.00033 0.00013 -0.00020 2.05365 R40 2.63867 -0.00020 0.00076 -0.00073 0.00003 2.63871 R41 2.05386 0.00004 -0.00010 0.00002 -0.00007 2.05378 R42 2.63463 0.00011 -0.00039 0.00010 -0.00029 2.63434 R43 2.05380 0.00007 -0.00030 0.00010 -0.00020 2.05360 R44 2.04869 0.00020 -0.00071 0.00015 -0.00055 2.04814 R45 2.65229 -0.00041 -0.00080 -0.00076 -0.00156 2.65073 R46 2.64963 -0.00064 0.00413 -0.00229 0.00184 2.65147 R47 2.63635 0.00019 0.00089 -0.00028 0.00061 2.63696 R48 2.05296 0.00006 0.00008 0.00044 0.00052 2.05347 R49 2.63917 -0.00027 -0.00081 0.00002 -0.00079 2.63839 R50 2.05433 0.00005 -0.00013 -0.00002 -0.00016 2.05418 R51 2.63569 0.00017 0.00092 0.00010 0.00102 2.63671 R52 2.05404 0.00003 -0.00016 -0.00003 -0.00019 2.05385 R53 2.64108 -0.00036 -0.00116 -0.00060 -0.00175 2.63933 R54 2.05431 0.00007 -0.00029 0.00013 -0.00016 2.05415 R55 2.04882 -0.00012 0.00102 -0.00018 0.00083 2.04966 A1 1.28687 -0.00020 0.00055 -0.00087 -0.00024 1.28663 A2 1.62017 0.00025 -0.00039 0.00262 0.00234 1.62251 A3 1.86774 0.00007 0.00847 -0.00028 0.00824 1.87598 A4 2.57360 -0.00014 -0.01722 0.00125 -0.01602 2.55759 A5 2.69195 0.00017 0.00710 0.00109 0.00817 2.70012 A6 1.76694 -0.00001 -0.00141 -0.00209 -0.00347 1.76347 A7 1.50867 0.00013 -0.00782 0.00224 -0.00546 1.50320 A8 1.81036 -0.00015 -0.00554 0.00140 -0.00413 1.80623 A9 1.64948 -0.00015 0.00409 -0.00330 0.00073 1.65021 A10 1.77894 0.00005 0.00821 -0.00103 0.00723 1.78617 A11 1.57291 -0.00002 0.00012 0.00003 0.00021 1.57312 A12 2.00132 -0.00003 0.01645 -0.00446 0.01175 2.01307 A13 1.95705 -0.00000 -0.01552 0.00415 -0.01150 1.94556 A14 2.03410 -0.00006 0.00948 -0.00399 0.00520 2.03929 A15 1.98966 0.00012 -0.01114 0.00510 -0.00631 1.98335 A16 1.89453 -0.00002 0.00022 -0.00047 0.00006 1.89459 A17 2.06088 -0.00013 0.00023 -0.00040 0.00024 2.06112 A18 2.03883 0.00005 0.00331 0.00059 0.00427 2.04311 A19 1.69066 0.00004 0.00086 -0.00033 0.00043 1.69109 A20 1.81329 0.00015 -0.00396 0.00050 -0.00436 1.80892 A21 1.94658 -0.00006 0.00332 -0.00081 0.00264 1.94922 A22 1.91229 -0.00007 -0.00345 0.00036 -0.00293 1.90936 A23 1.85876 0.00001 -0.00050 0.00043 -0.00181 1.85695 A24 1.90122 0.00001 0.00443 0.00078 0.00576 1.90698 A25 1.94535 -0.00010 -0.00450 -0.00102 -0.00512 1.94024 A26 1.94738 0.00010 0.00514 0.00038 0.00595 1.95333 A27 1.94483 -0.00000 -0.00505 0.00015 -0.00444 1.94039 A28 1.86702 -0.00001 0.00078 -0.00070 -0.00015 1.86687 A29 1.83030 -0.00004 0.00355 0.00051 0.00301 1.83332 A30 1.92179 0.00001 -0.00031 -0.00063 -0.00071 1.92108 A31 1.96707 -0.00002 0.00006 -0.00037 0.00007 1.96715 A32 1.90827 0.00002 0.00150 -0.00035 0.00150 1.90978 A33 1.97104 0.00003 -0.00359 0.00070 -0.00262 1.96842 A34 1.86555 0.00001 -0.00108 0.00009 -0.00117 1.86438 A35 1.78851 -0.00002 0.00198 0.00054 0.00209 1.79060 A36 1.97439 0.00001 -0.00082 -0.00003 -0.00055 1.97383 A37 1.92497 -0.00001 0.00019 -0.00018 -0.00004 1.92493 A38 1.98510 -0.00001 0.00138 -0.00038 0.00117 1.98627 A39 1.90634 -0.00001 -0.00307 -0.00005 -0.00305 1.90328 A40 1.88309 0.00003 0.00024 0.00011 0.00028 1.88337 A41 1.80942 -0.00009 -0.00430 0.00014 -0.00506 1.80436 A42 1.90881 -0.00001 -0.00073 0.00056 -0.00008 1.90873 A43 1.94480 0.00010 0.00179 0.00047 0.00271 1.94751 A44 1.91583 0.00004 0.00187 -0.00027 0.00179 1.91763 A45 1.99903 0.00000 -0.00029 0.00002 0.00003 1.99906 A46 1.88436 -0.00005 0.00150 -0.00084 0.00051 1.88486 A47 1.72507 0.00018 -0.00304 0.00075 -0.00214 1.72294 A48 2.15456 -0.00013 0.00288 -0.00030 0.00253 2.15709 A49 2.07892 0.00029 -0.00236 0.00087 -0.00153 2.07739 A50 2.04247 -0.00015 -0.00033 -0.00030 -0.00065 2.04181 A51 2.12011 0.00010 -0.00039 0.00036 -0.00002 2.12010 A52 2.09354 0.00011 -0.00034 0.00043 0.00009 2.09362 A53 2.06950 -0.00021 0.00072 -0.00078 -0.00007 2.06943 A54 2.10162 0.00006 0.00040 0.00009 0.00048 2.10210 A55 2.08546 -0.00008 0.00037 -0.00046 -0.00009 2.08536 A56 2.09611 0.00002 -0.00076 0.00037 -0.00039 2.09572 A57 2.08032 -0.00006 0.00002 -0.00020 -0.00019 2.08013 A58 2.10279 -0.00001 -0.00014 -0.00012 -0.00026 2.10253 A59 2.10005 0.00007 0.00014 0.00032 0.00046 2.10051 A60 2.09589 0.00001 -0.00023 0.00007 -0.00016 2.09573 A61 2.09760 0.00001 0.00033 -0.00002 0.00031 2.09791 A62 2.08966 -0.00002 -0.00009 -0.00005 -0.00014 2.08951 A63 2.12520 0.00004 0.00059 0.00005 0.00065 2.12585 A64 2.09549 -0.00003 0.00048 -0.00023 0.00024 2.09573 A65 2.06247 -0.00000 -0.00108 0.00017 -0.00091 2.06155 A66 2.16694 0.00009 -0.00432 0.00331 -0.00106 2.16588 A67 2.04687 -0.00005 0.00413 -0.00291 0.00117 2.04804 A68 2.06868 -0.00004 0.00062 -0.00058 0.00002 2.06870 A69 2.10494 0.00003 -0.00012 0.00008 -0.00003 2.10491 A70 2.10243 -0.00011 0.00051 -0.00006 0.00044 2.10287 A71 2.07575 0.00008 -0.00035 -0.00003 -0.00040 2.07535 A72 2.10048 0.00007 -0.00062 0.00052 -0.00010 2.10038 A73 2.08520 -0.00006 0.00066 -0.00051 0.00015 2.08535 A74 2.09750 -0.00001 -0.00004 -0.00001 -0.00005 2.09745 A75 2.08575 -0.00002 0.00064 -0.00049 0.00015 2.08590 A76 2.09876 -0.00002 0.00014 0.00000 0.00014 2.09890 A77 2.09865 0.00004 -0.00077 0.00048 -0.00029 2.09836 A78 2.09833 0.00001 -0.00061 0.00036 -0.00025 2.09808 A79 2.09677 0.00003 -0.00038 0.00024 -0.00014 2.09663 A80 2.08808 -0.00005 0.00100 -0.00061 0.00039 2.08848 A81 2.10796 -0.00006 0.00012 0.00007 0.00020 2.10816 A82 2.07452 0.00009 0.00043 -0.00041 0.00001 2.07453 A83 2.10065 -0.00002 -0.00054 0.00034 -0.00021 2.10044 A84 2.09691 -0.00126 0.01613 -0.00945 0.00668 2.10359 A85 2.11998 0.00095 -0.01420 0.00766 -0.00655 2.11343 A86 2.06600 0.00031 -0.00202 0.00184 -0.00018 2.06582 A87 2.10983 -0.00004 0.00045 -0.00031 0.00014 2.10997 A88 2.09369 -0.00005 0.00048 -0.00072 -0.00024 2.09345 A89 2.07962 0.00009 -0.00094 0.00105 0.00012 2.07973 A90 2.09774 -0.00018 0.00109 -0.00099 0.00010 2.09784 A91 2.08829 0.00011 -0.00157 0.00059 -0.00099 2.08731 A92 2.09715 0.00006 0.00048 0.00040 0.00089 2.09803 A93 2.08574 -0.00006 -0.00041 0.00026 -0.00015 2.08559 A94 2.09735 0.00011 -0.00055 0.00054 -0.00001 2.09734 A95 2.10009 -0.00005 0.00096 -0.00080 0.00016 2.10025 A96 2.09840 0.00012 -0.00045 0.00050 0.00005 2.09845 A97 2.09748 -0.00013 0.00123 -0.00050 0.00073 2.09821 A98 2.08726 0.00002 -0.00077 -0.00001 -0.00079 2.08648 A99 2.10850 -0.00014 0.00139 -0.00133 0.00005 2.10855 A100 2.08600 0.00007 0.00031 -0.00009 0.00023 2.08623 A101 2.08840 0.00007 -0.00167 0.00142 -0.00025 2.08815 D1 -0.07749 0.00000 -0.00609 -0.00215 -0.00827 -0.08577 D2 -2.16354 0.00008 -0.02082 0.00352 -0.01746 -2.18099 D3 1.94883 0.00013 -0.02170 0.00430 -0.01735 1.93148 D4 -2.82904 -0.00015 -0.01443 -0.00225 -0.01665 -2.84569 D5 1.36810 -0.00007 -0.02915 0.00342 -0.02583 1.34228 D6 -0.80272 -0.00002 -0.03003 0.00420 -0.02572 -0.82844 D7 1.61663 -0.00008 -0.00963 -0.00456 -0.01420 1.60244 D8 -0.46941 -0.00000 -0.02436 0.00111 -0.02338 -0.49278 D9 -2.64023 0.00005 -0.02524 0.00189 -0.02327 -2.66350 D10 -1.03261 -0.00009 -0.01433 -0.00378 -0.01802 -1.05063 D11 -3.11865 -0.00001 -0.02906 0.00189 -0.02720 3.13733 D12 0.99372 0.00004 -0.02994 0.00267 -0.02709 0.96662 D13 0.08244 0.00000 0.00646 0.00227 0.00877 0.09121 D14 1.14531 -0.00006 -0.00329 0.00562 0.00231 1.14762 D15 -1.74391 -0.00005 -0.00286 0.00215 -0.00071 -1.74462 D16 2.76842 -0.00013 -0.00975 0.00273 -0.00715 2.76128 D17 2.25317 -0.00007 0.01012 0.00012 0.01021 2.26338 D18 -0.75543 -0.00014 0.00950 -0.00239 0.00707 -0.74836 D19 1.25626 0.00006 0.01822 -0.00257 0.01571 1.27197 D20 -1.75234 -0.00001 0.01760 -0.00508 0.01257 -1.73977 D21 -2.14020 0.00006 0.01810 0.00073 0.01884 -2.12136 D22 1.13439 -0.00001 0.01748 -0.00178 0.01570 1.15008 D23 -0.33462 0.00005 0.02701 -0.00103 0.02597 -0.30865 D24 2.93997 -0.00002 0.02639 -0.00354 0.02282 2.96279 D25 1.54993 0.00026 -0.00957 0.00310 -0.00650 1.54343 D26 -1.63226 0.00023 -0.00032 -0.00214 -0.00250 -1.63476 D27 2.88055 0.00005 -0.00822 0.00159 -0.00665 2.87390 D28 -0.30164 0.00003 0.00103 -0.00365 -0.00265 -0.30429 D29 -0.14908 0.00001 -0.00979 -0.00013 -0.00996 -0.15904 D30 2.95191 -0.00001 -0.00054 -0.00538 -0.00596 2.94595 D31 -1.85457 0.00020 -0.01506 0.00329 -0.01168 -1.86625 D32 1.24642 0.00017 -0.00582 -0.00195 -0.00768 1.23874 D33 -2.97654 0.00002 -0.01565 -0.00017 -0.01583 -2.99237 D34 0.13826 0.00007 -0.02008 0.00210 -0.01798 0.12027 D35 2.40362 0.00002 -0.02378 -0.00113 -0.02493 2.37869 D36 -0.76477 0.00008 -0.02821 0.00114 -0.02709 -0.79186 D37 -1.18845 0.00019 -0.01698 0.00001 -0.01698 -1.20543 D38 1.92635 0.00025 -0.02142 0.00228 -0.01914 1.90721 D39 0.64528 0.00001 -0.02061 0.00053 -0.02006 0.62522 D40 -2.52310 0.00006 -0.02504 0.00279 -0.02222 -2.54532 D41 -1.98328 0.00010 0.00268 0.00389 0.00634 -1.97694 D42 2.11695 -0.00005 0.00508 0.00295 0.00837 2.12533 D43 0.09185 0.00000 0.00737 0.00251 0.00994 0.10179 D44 0.07407 0.00005 0.02388 -0.00228 0.02142 0.09549 D45 -2.10889 -0.00010 0.02628 -0.00322 0.02346 -2.08543 D46 2.14919 -0.00005 0.02858 -0.00366 0.02503 2.17422 D47 2.30302 0.00008 0.02243 -0.00178 0.02027 2.32328 D48 0.12006 -0.00006 0.02482 -0.00273 0.02230 0.14237 D49 -1.90504 -0.00002 0.02712 -0.00317 0.02387 -1.88117 D50 -2.52216 -0.00011 -0.05551 -0.00123 -0.05667 -2.57882 D51 1.65846 -0.00023 -0.06370 -0.00236 -0.06588 1.59257 D52 -0.39760 -0.00016 -0.06478 -0.00138 -0.06623 -0.46383 D53 -0.23227 -0.00001 -0.05443 -0.00027 -0.05460 -0.28687 D54 -2.33485 -0.00013 -0.06262 -0.00140 -0.06381 -2.39866 D55 1.89228 -0.00006 -0.06370 -0.00042 -0.06417 1.82812 D56 1.82606 -0.00004 -0.05916 0.00004 -0.05929 1.76677 D57 -0.27651 -0.00016 -0.06735 -0.00109 -0.06850 -0.34501 D58 -2.33257 -0.00009 -0.06844 -0.00011 -0.06885 -2.40142 D59 2.91733 0.00001 0.03764 -0.00094 0.03654 2.95387 D60 0.87475 0.00001 0.03805 -0.00095 0.03713 0.91188 D61 -1.20720 0.00001 0.03555 -0.00057 0.03487 -1.17233 D62 0.61453 0.00001 0.03827 -0.00130 0.03680 0.65133 D63 -1.42805 0.00001 0.03869 -0.00131 0.03739 -1.39066 D64 2.77319 0.00001 0.03618 -0.00093 0.03512 2.80831 D65 -1.46737 0.00003 0.03827 -0.00080 0.03749 -1.42987 D66 2.77323 0.00004 0.03869 -0.00081 0.03808 2.81132 D67 0.69129 0.00003 0.03618 -0.00043 0.03582 0.72710 D68 -0.10088 -0.00001 -0.00784 -0.00284 -0.01070 -0.11158 D69 2.06091 -0.00016 -0.00575 -0.00382 -0.00910 2.05181 D70 -2.22445 -0.00006 -0.01073 -0.00347 -0.01465 -2.23909 D71 -0.23238 0.00001 0.05052 0.00164 0.05205 -0.18034 D72 1.81870 0.00001 0.05408 0.00120 0.05512 1.87382 D73 -2.38326 0.00001 0.05254 0.00065 0.05321 -2.33005 D74 1.84022 0.00007 0.05837 0.00307 0.06124 1.90146 D75 -2.39189 0.00008 0.06193 0.00263 0.06432 -2.32757 D76 -0.31066 0.00008 0.06038 0.00207 0.06240 -0.24826 D77 -2.35728 0.00012 0.05945 0.00253 0.06205 -2.29523 D78 -0.30620 0.00012 0.06300 0.00210 0.06513 -0.24107 D79 1.77503 0.00012 0.06146 0.00154 0.06321 1.83824 D80 0.60946 -0.00001 -0.02696 -0.00238 -0.02945 0.58001 D81 2.75399 -0.00002 -0.02443 -0.00251 -0.02697 2.72702 D82 -1.41845 0.00002 -0.02454 -0.00251 -0.02701 -1.44546 D83 -1.45082 -0.00000 -0.02922 -0.00175 -0.03099 -1.48181 D84 0.69372 -0.00002 -0.02669 -0.00188 -0.02851 0.66521 D85 2.80446 0.00002 -0.02680 -0.00189 -0.02855 2.77591 D86 2.75778 -0.00005 -0.02660 -0.00207 -0.02888 2.72891 D87 -1.38087 -0.00006 -0.02408 -0.00220 -0.02639 -1.40726 D88 0.72988 -0.00002 -0.02419 -0.00221 -0.02644 0.70344 D89 -0.76389 0.00007 -0.00765 0.00256 -0.00468 -0.76857 D90 1.27377 0.00003 -0.00989 0.00316 -0.00662 1.26714 D91 -2.88665 -0.00000 -0.00673 0.00188 -0.00458 -2.89124 D92 -2.90118 0.00006 -0.00870 0.00245 -0.00603 -2.90721 D93 -0.86352 0.00003 -0.01095 0.00304 -0.00797 -0.87149 D94 1.25924 -0.00000 -0.00779 0.00176 -0.00593 1.25331 D95 1.27740 0.00004 -0.00773 0.00260 -0.00498 1.27242 D96 -2.96813 0.00001 -0.00998 0.00320 -0.00692 -2.97504 D97 -0.84536 -0.00002 -0.00682 0.00192 -0.00488 -0.85024 D98 -3.03349 -0.00008 0.00006 -0.00116 -0.00106 -3.03456 D99 0.09870 -0.00002 -0.00071 -0.00012 -0.00081 0.09789 D100 -0.02232 0.00002 0.00058 0.00138 0.00195 -0.02037 D101 3.10987 0.00007 -0.00020 0.00242 0.00221 3.11208 D102 3.05959 -0.00000 -0.00033 0.00048 0.00017 3.05976 D103 -0.08992 0.00001 -0.00311 0.00007 -0.00303 -0.09295 D104 0.04252 -0.00006 -0.00115 -0.00186 -0.00301 0.03951 D105 -3.10699 -0.00005 -0.00393 -0.00227 -0.00621 -3.11320 D106 -0.00763 0.00004 0.00070 0.00004 0.00074 -0.00689 D107 3.13361 0.00004 -0.00130 0.00086 -0.00044 3.13317 D108 -3.13994 -0.00002 0.00147 -0.00100 0.00049 -3.13946 D109 0.00129 -0.00002 -0.00052 -0.00017 -0.00069 0.00060 D110 0.01853 -0.00005 -0.00140 -0.00103 -0.00243 0.01610 D111 -3.13104 -0.00008 0.00101 -0.00203 -0.00103 -3.13207 D112 -3.12270 -0.00005 0.00061 -0.00186 -0.00125 -3.12395 D113 0.01091 -0.00008 0.00302 -0.00286 0.00015 0.01107 D114 0.00125 0.00001 0.00083 0.00056 0.00138 0.00263 D115 3.13413 0.00000 0.00164 0.00025 0.00189 3.13602 D116 -3.13238 0.00004 -0.00158 0.00157 -0.00001 -3.13239 D117 0.00050 0.00003 -0.00077 0.00126 0.00049 0.00100 D118 -0.03274 0.00005 0.00046 0.00092 0.00139 -0.03135 D119 3.11662 0.00003 0.00319 0.00133 0.00452 3.12115 D120 3.11752 0.00006 -0.00035 0.00123 0.00088 3.11840 D121 -0.01630 0.00004 0.00238 0.00163 0.00401 -0.01228 D122 3.12324 -0.00000 0.00823 -0.00323 0.00496 3.12820 D123 -0.00567 0.00006 0.00604 -0.00261 0.00340 -0.00227 D124 0.02272 0.00003 -0.00123 0.00213 0.00089 0.02361 D125 -3.10619 0.00008 -0.00342 0.00274 -0.00067 -3.10686 D126 -3.12146 0.00000 -0.00544 0.00201 -0.00347 -3.12493 D127 0.00907 0.00007 -0.00503 0.00187 -0.00320 0.00587 D128 -0.01811 -0.00002 0.00309 -0.00283 0.00027 -0.01783 D129 3.11243 0.00005 0.00350 -0.00297 0.00054 3.11297 D130 -0.01066 -0.00002 -0.00083 -0.00048 -0.00131 -0.01197 D131 3.13651 0.00003 -0.00237 0.00100 -0.00137 3.13514 D132 3.11844 -0.00008 0.00133 -0.00109 0.00023 3.11867 D133 -0.01758 -0.00003 -0.00021 0.00039 0.00017 -0.01740 D134 -0.00649 0.00000 0.00107 -0.00053 0.00054 -0.00595 D135 -3.13992 0.00001 -0.00041 0.00033 -0.00007 -3.14000 D136 3.12948 -0.00005 0.00263 -0.00202 0.00060 3.13008 D137 -0.00395 -0.00004 0.00115 -0.00116 -0.00001 -0.00396 D138 0.01111 0.00000 0.00079 -0.00016 0.00063 0.01174 D139 -3.12699 -0.00001 -0.00044 0.00083 0.00038 -3.12660 D140 -3.13864 -0.00001 0.00227 -0.00103 0.00124 -3.13740 D141 0.00645 -0.00002 0.00104 -0.00004 0.00100 0.00744 D142 0.00133 0.00001 -0.00290 0.00187 -0.00104 0.00029 D143 -3.12904 -0.00006 -0.00332 0.00202 -0.00131 -3.13035 D144 3.13945 0.00002 -0.00169 0.00089 -0.00080 3.13865 D145 0.00908 -0.00005 -0.00210 0.00105 -0.00107 0.00801 D146 3.12556 0.00010 -0.00775 0.00419 -0.00364 3.12193 D147 -0.02660 0.00017 -0.00744 0.00600 -0.00151 -0.02810 D148 0.00994 0.00004 -0.00335 0.00190 -0.00144 0.00851 D149 3.14097 0.00011 -0.00304 0.00371 0.00070 -3.14152 D150 -3.10992 -0.00004 0.00575 -0.00244 0.00325 -3.10668 D151 0.05743 -0.00006 0.00458 -0.00254 0.00199 0.05942 D152 0.00533 -0.00001 0.00162 -0.00038 0.00124 0.00657 D153 -3.11050 -0.00003 0.00045 -0.00048 -0.00002 -3.11051 D154 -0.01817 -0.00002 0.00179 -0.00099 0.00079 -0.01738 D155 3.12556 -0.00002 0.00388 -0.00186 0.00202 3.12757 D156 3.13390 -0.00009 0.00147 -0.00277 -0.00132 3.13258 D157 -0.00555 -0.00009 0.00356 -0.00364 -0.00010 -0.00565 D158 0.01088 -0.00003 0.00152 -0.00145 0.00008 0.01097 D159 -3.13491 -0.00002 0.00238 -0.00133 0.00106 -3.13385 D160 -3.13286 -0.00002 -0.00058 -0.00057 -0.00115 -3.13401 D161 0.00454 -0.00002 0.00029 -0.00045 -0.00018 0.00436 D162 0.00428 0.00005 -0.00324 0.00296 -0.00028 0.00400 D163 3.13630 0.00000 -0.00179 0.00060 -0.00121 3.13509 D164 -3.13311 0.00005 -0.00410 0.00283 -0.00126 -3.13436 D165 -0.00109 -0.00000 -0.00265 0.00047 -0.00218 -0.00328 D166 -0.01248 -0.00003 0.00166 -0.00205 -0.00040 -0.01288 D167 3.10331 -0.00002 0.00286 -0.00197 0.00087 3.10418 D168 3.13863 0.00002 0.00021 0.00030 0.00052 3.13915 D169 -0.02876 0.00003 0.00141 0.00038 0.00178 -0.02698 Item Value Threshold Converged? Maximum Force 0.001257 0.000450 NO RMS Force 0.000148 0.000300 YES Maximum Displacement 0.234279 0.001800 NO RMS Displacement 0.038495 0.001200 NO Predicted change in Energy=-5.343609D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C24H25OP Framework group C1[X(C24H25OP)] Deg. of freedom 147 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 0.000033 0.019993 -0.247323 2 6 0 -1.040421 -0.326902 -1.831929 3 6 0 -2.269178 0.276105 -1.161435 4 6 0 -3.465170 -0.670002 -0.832352 5 6 0 -4.753932 0.188666 -0.967362 6 6 0 -4.254318 1.641858 -1.103864 7 6 0 -2.935074 1.471558 -1.865435 8 1 0 -3.139751 1.209532 -2.913886 9 1 0 -2.288155 2.355049 -1.857633 10 1 0 -4.973382 2.298008 -1.606306 11 1 0 -4.044386 2.066336 -0.114701 12 1 0 -5.302351 -0.095355 -1.874384 13 1 0 -5.441644 0.054021 -0.126045 14 1 0 -3.343507 -1.066405 0.177697 15 1 0 -3.488826 -1.528768 -1.512038 16 8 0 -1.602861 0.735821 0.041828 17 1 0 -1.105348 -1.377734 -2.128608 18 1 0 -0.676356 0.254428 -2.685827 19 6 0 1.670244 -0.185421 -1.178126 20 6 0 2.715753 0.749552 -1.113407 21 6 0 3.860609 0.620435 -1.905627 22 6 0 3.995599 -0.454951 -2.781186 23 6 0 2.964860 -1.392138 -2.872266 24 6 0 1.815928 -1.245176 -2.095495 25 1 0 1.025789 -1.982072 -2.205794 26 1 0 3.050545 -2.234799 -3.553788 27 1 0 4.889147 -0.560469 -3.390663 28 1 0 4.647046 1.367622 -1.835162 29 1 0 2.641553 1.598512 -0.444720 30 6 0 -0.089271 -1.494545 0.820895 31 6 0 0.797172 -2.576542 0.726060 32 6 0 0.672000 -3.675856 1.580021 33 6 0 -0.329774 -3.704367 2.549100 34 6 0 -1.204613 -2.622362 2.666137 35 6 0 -1.085416 -1.528202 1.810602 36 1 0 -1.756630 -0.682625 1.906265 37 1 0 -1.980322 -2.627949 3.427190 38 1 0 -0.424930 -4.559245 3.213402 39 1 0 1.365427 -4.507384 1.486574 40 1 0 1.597271 -2.569175 -0.004325 41 6 0 0.656597 1.322431 0.952971 42 6 0 1.593292 0.975888 1.937904 43 6 0 2.100908 1.936549 2.813488 44 6 0 1.695679 3.268325 2.706410 45 6 0 0.770022 3.628065 1.726326 46 6 0 0.249410 2.662078 0.862304 47 1 0 -0.495588 2.945806 0.126841 48 1 0 0.441788 4.660423 1.636402 49 1 0 2.096814 4.017463 3.383998 50 1 0 2.816099 1.642201 3.577346 51 1 0 1.926658 -0.054170 2.030963 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2129447 0.1680941 0.1598127 Standard basis: 6-31G(d) (6D, 7F) There are 444 symmetry adapted cartesian basis functions of A symmetry. There are 444 symmetry adapted basis functions of A symmetry. 444 basis functions, 852 primitive gaussians, 444 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2519.5199269707 Hartrees. NAtoms= 51 NActive= 51 NUniq= 51 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= 444 RedAO= T EigKep= 4.75D-04 NBF= 444 NBsUse= 444 1.00D-06 EigRej= -1.00D+00 NBFU= 444 Initial guess from the checkpoint file: "/scratch/webmo-5066/610391/Gau-1195.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999839 0.016385 0.007274 -0.000587 Ang= 2.06 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1346.14049703 A.U. after 11 cycles NFock= 11 Conv=0.72D-08 -V/T= 2.0083 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 0.001001155 -0.001354165 -0.001244902 2 6 0.001526766 0.000670764 -0.000119190 3 6 -0.000273331 -0.000797580 0.000064544 4 6 0.000241283 0.000654928 -0.000741057 5 6 0.000062386 0.000050857 0.000138664 6 6 0.000006536 0.000037480 -0.000050910 7 6 0.000210722 0.000160623 0.000091707 8 1 0.000014099 0.000144548 0.000020346 9 1 0.000076870 0.000135937 -0.000054361 10 1 -0.000095238 0.000049078 0.000149689 11 1 0.000034445 -0.000006908 0.000028980 12 1 -0.000016797 -0.000133047 0.000045294 13 1 0.000025693 0.000003086 -0.000243918 14 1 -0.000338438 -0.000359095 -0.000210175 15 1 -0.000167070 0.000327680 0.000222083 16 8 -0.000915555 -0.000655725 0.001433658 17 1 -0.000049647 -0.000280232 -0.000288723 18 1 -0.000407760 -0.000084040 0.000223252 19 6 -0.000584425 0.000725051 -0.000050656 20 6 0.000153140 -0.000766621 0.000572845 21 6 -0.000476220 0.000123797 0.000188723 22 6 0.000198314 0.000141505 -0.000439756 23 6 0.000246401 -0.000316449 0.000044438 24 6 -0.000718214 0.000156552 -0.000182244 25 1 0.000082049 -0.000069922 0.000096203 26 1 -0.000085349 -0.000006886 0.000096957 27 1 -0.000017871 0.000151328 0.000089932 28 1 0.000019156 0.000040524 -0.000173621 29 1 0.000047394 0.000204798 -0.000133886 30 6 -0.000183291 0.000613562 0.000397972 31 6 -0.000311060 -0.000508312 -0.000236886 32 6 0.000164194 0.000365015 0.000215567 33 6 0.000346630 -0.000145835 0.000027376 34 6 -0.000443281 -0.000121533 -0.000173274 35 6 0.000169736 -0.000026384 -0.000213006 36 1 0.000403962 0.000018982 0.000288243 37 1 0.000140564 -0.000056663 0.000020593 38 1 -0.000066699 -0.000048033 -0.000040939 39 1 -0.000137202 0.000037488 -0.000084523 40 1 0.000082252 0.000193266 -0.000086799 41 6 0.001503880 0.001760621 0.000382059 42 6 -0.000749486 -0.000600017 0.000688782 43 6 0.000149774 0.000143666 -0.000075729 44 6 -0.000192654 -0.000077275 -0.000066361 45 6 -0.000251549 -0.000103942 0.000101107 46 6 -0.000584219 -0.000649921 -0.000054662 47 1 -0.000147555 -0.000045572 -0.000392620 48 1 0.000109115 0.000116035 -0.000185928 49 1 0.000170528 0.000001074 -0.000018318 50 1 0.000110237 -0.000038008 -0.000139518 51 1 -0.000084366 0.000223921 0.000072951 ------------------------------------------------------------------- Cartesian Forces: Max 0.001760621 RMS 0.000418871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002168391 RMS 0.000242180 Search for a local minimum. Step number 19 out of a maximum of 306 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 18 19 DE= -5.00D-05 DEPred=-5.34D-05 R= 9.36D-01 TightC=F SS= 1.41D+00 RLast= 3.24D-01 DXNew= 4.2455D+00 9.7236D-01 Trust test= 9.36D-01 RLast= 3.24D-01 DXMaxT set to 2.52D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00049 0.00227 0.00568 0.00601 0.00968 Eigenvalues --- 0.01161 0.01725 0.01858 0.01882 0.02019 Eigenvalues --- 0.02152 0.02185 0.02595 0.02774 0.02825 Eigenvalues --- 0.02847 0.02851 0.02852 0.02854 0.02855 Eigenvalues --- 0.02856 0.02856 0.02856 0.02856 0.02857 Eigenvalues --- 0.02857 0.02857 0.02858 0.02858 0.02859 Eigenvalues --- 0.02862 0.02876 0.02894 0.02959 0.03003 Eigenvalues --- 0.03056 0.03474 0.03705 0.04091 0.04193 Eigenvalues --- 0.04320 0.04621 0.04957 0.04992 0.05272 Eigenvalues --- 0.05366 0.05562 0.05728 0.06098 0.06709 Eigenvalues --- 0.06875 0.06953 0.07113 0.07400 0.07482 Eigenvalues --- 0.08669 0.09170 0.10145 0.11126 0.11837 Eigenvalues --- 0.12217 0.13947 0.14361 0.15936 0.15986 Eigenvalues --- 0.15995 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16005 0.16008 0.16028 0.16058 0.16073 Eigenvalues --- 0.16115 0.16172 0.16209 0.19611 0.20232 Eigenvalues --- 0.20468 0.21511 0.21983 0.22001 0.22015 Eigenvalues --- 0.22017 0.22026 0.22112 0.22961 0.23296 Eigenvalues --- 0.23413 0.23850 0.24501 0.25698 0.26294 Eigenvalues --- 0.27030 0.27757 0.28022 0.28977 0.29147 Eigenvalues --- 0.29379 0.30003 0.31802 0.31908 0.31926 Eigenvalues --- 0.31962 0.31983 0.32039 0.32107 0.32169 Eigenvalues --- 0.32299 0.32339 0.32656 0.32859 0.33239 Eigenvalues --- 0.33243 0.33246 0.33250 0.33254 0.33258 Eigenvalues --- 0.33262 0.33270 0.33459 0.33584 0.33721 Eigenvalues --- 0.33849 0.34307 0.38863 0.49220 0.50508 Eigenvalues --- 0.50620 0.50828 0.51027 0.51498 0.52364 Eigenvalues --- 0.55834 0.56232 0.56616 0.56723 0.56730 Eigenvalues --- 0.56745 0.56784 0.56823 0.56830 0.56921 Eigenvalues --- 0.57566 0.61300 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 RFO step: Lambda=-9.52388608D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.47065 0.81467 0.95070 -1.44318 0.11637 RFO-DIIS coefs: 0.19849 -0.10769 Iteration 1 RMS(Cart)= 0.01261719 RMS(Int)= 0.00020967 Iteration 2 RMS(Cart)= 0.00010622 RMS(Int)= 0.00019525 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00019525 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.64176 -0.00000 -0.00153 0.00134 -0.00026 3.64150 R2 3.36206 -0.00013 0.00258 -0.00089 0.00146 3.36352 R3 3.63407 0.00112 -0.00416 0.00392 -0.00025 3.63383 R4 3.50639 -0.00038 0.00116 -0.00123 -0.00007 3.50632 R5 3.56959 0.00002 -0.00041 -0.00060 -0.00102 3.56858 R6 2.88022 -0.00055 0.00116 -0.00136 0.00006 2.88028 R7 2.06706 0.00009 -0.00012 -0.00010 -0.00022 2.06683 R8 2.06977 0.00005 0.00026 -0.00002 0.00023 2.07000 R9 2.94810 -0.00087 0.00106 -0.00161 -0.00088 2.94722 R10 2.90805 0.00042 -0.00208 0.00109 -0.00112 2.90693 R11 2.74053 -0.00084 0.00048 -0.00051 0.00008 2.74061 R12 2.93756 0.00010 0.00147 -0.00017 0.00125 2.93881 R13 2.06330 0.00039 -0.00073 0.00047 -0.00026 2.06304 R14 2.07010 0.00017 -0.00001 0.00009 0.00008 2.07018 R15 2.91534 0.00005 0.00050 -0.00001 0.00079 2.91613 R16 2.07364 0.00005 -0.00028 0.00008 -0.00020 2.07344 R17 2.06914 0.00006 -0.00011 0.00002 -0.00008 2.06905 R18 2.89652 -0.00001 -0.00043 0.00030 0.00010 2.89662 R19 2.07012 0.00006 -0.00005 -0.00001 -0.00005 2.07007 R20 2.07242 -0.00001 -0.00021 0.00001 -0.00020 2.07221 R21 2.07853 0.00004 0.00007 0.00003 0.00010 2.07863 R22 2.06933 0.00016 -0.00011 0.00013 0.00002 2.06935 R23 2.65333 -0.00042 0.00162 -0.00135 0.00026 2.65360 R24 2.66302 0.00039 -0.00086 0.00072 -0.00014 2.66288 R25 2.64223 0.00032 -0.00059 0.00026 -0.00033 2.64189 R26 2.04700 0.00016 -0.00050 0.00040 -0.00010 2.04690 R27 2.63295 -0.00031 0.00105 -0.00095 0.00009 2.63304 R28 2.05428 0.00013 -0.00017 0.00014 -0.00003 2.05425 R29 2.63821 0.00027 -0.00067 0.00039 -0.00028 2.63793 R30 2.05366 0.00010 -0.00008 0.00004 -0.00004 2.05362 R31 2.63549 -0.00014 0.00085 -0.00079 0.00006 2.63555 R32 2.05441 0.00012 -0.00008 0.00003 -0.00005 2.05436 R33 2.05233 0.00011 -0.00010 0.00004 -0.00006 2.05227 R34 2.64932 0.00011 -0.00052 0.00040 -0.00012 2.64920 R35 2.65435 0.00041 -0.00032 0.00017 -0.00014 2.65420 R36 2.64116 -0.00027 0.00072 -0.00073 -0.00001 2.64115 R37 2.04726 0.00007 -0.00022 0.00020 -0.00002 2.04723 R38 2.63444 0.00025 -0.00010 -0.00002 -0.00012 2.63432 R39 2.05365 0.00014 -0.00019 0.00013 -0.00005 2.05359 R40 2.63871 -0.00012 0.00067 -0.00067 -0.00000 2.63871 R41 2.05378 0.00007 -0.00005 0.00003 -0.00002 2.05376 R42 2.63434 0.00025 -0.00019 0.00010 -0.00009 2.63426 R43 2.05360 0.00014 -0.00016 0.00010 -0.00006 2.05354 R44 2.04814 0.00045 -0.00034 0.00018 -0.00016 2.04798 R45 2.65073 -0.00015 0.00016 -0.00070 -0.00054 2.65019 R46 2.65147 -0.00103 0.00277 -0.00221 0.00056 2.65203 R47 2.63696 0.00025 0.00048 -0.00026 0.00022 2.63718 R48 2.05347 -0.00007 -0.00023 0.00039 0.00016 2.05363 R49 2.63839 -0.00020 -0.00031 0.00003 -0.00028 2.63811 R50 2.05418 0.00010 -0.00003 -0.00002 -0.00005 2.05413 R51 2.63671 -0.00001 0.00027 0.00007 0.00035 2.63705 R52 2.05385 0.00010 -0.00003 -0.00002 -0.00006 2.05379 R53 2.63933 0.00012 -0.00009 -0.00052 -0.00061 2.63873 R54 2.05415 0.00013 -0.00017 0.00013 -0.00004 2.05411 R55 2.04966 -0.00042 0.00045 -0.00019 0.00026 2.04992 A1 1.28663 -0.00036 0.00066 -0.00085 -0.00010 1.28653 A2 1.62251 0.00033 -0.00189 0.00243 0.00067 1.62318 A3 1.87598 0.00013 0.00295 -0.00031 0.00269 1.87867 A4 2.55759 0.00017 -0.00652 0.00129 -0.00528 2.55230 A5 2.70012 0.00019 0.00160 0.00103 0.00262 2.70275 A6 1.76347 -0.00012 0.00092 -0.00196 -0.00102 1.76246 A7 1.50320 0.00053 -0.00401 0.00219 -0.00172 1.50149 A8 1.80623 -0.00008 -0.00276 0.00128 -0.00146 1.80477 A9 1.65021 -0.00033 0.00343 -0.00304 0.00031 1.65052 A10 1.78617 -0.00028 0.00345 -0.00105 0.00246 1.78863 A11 1.57312 0.00009 -0.00004 0.00003 0.00005 1.57317 A12 2.01307 -0.00025 0.00838 -0.00436 0.00375 2.01682 A13 1.94556 0.00015 -0.00771 0.00407 -0.00380 1.94176 A14 2.03929 -0.00016 0.00582 -0.00379 0.00168 2.04097 A15 1.98335 0.00022 -0.00668 0.00496 -0.00203 1.98132 A16 1.89459 -0.00002 0.00019 -0.00046 0.00009 1.89469 A17 2.06112 -0.00018 0.00017 -0.00043 0.00017 2.06129 A18 2.04311 0.00008 0.00058 0.00058 0.00156 2.04466 A19 1.69109 -0.00002 0.00056 -0.00033 0.00014 1.69123 A20 1.80892 0.00018 -0.00118 0.00051 -0.00162 1.80730 A21 1.94922 -0.00012 0.00151 -0.00080 0.00084 1.95006 A22 1.90936 0.00003 -0.00154 0.00038 -0.00098 1.90838 A23 1.85695 0.00008 0.00053 0.00045 -0.00084 1.85611 A24 1.90698 -0.00003 0.00082 0.00067 0.00207 1.90905 A25 1.94024 -0.00017 -0.00122 -0.00097 -0.00178 1.93846 A26 1.95333 0.00010 0.00133 0.00034 0.00213 1.95545 A27 1.94039 0.00001 -0.00212 0.00015 -0.00147 1.93892 A28 1.86687 0.00001 0.00083 -0.00063 -0.00005 1.86683 A29 1.83332 -0.00002 0.00152 0.00050 0.00093 1.83424 A30 1.92108 -0.00001 0.00012 -0.00061 -0.00025 1.92082 A31 1.96715 -0.00005 0.00001 -0.00035 0.00006 1.96721 A32 1.90978 0.00001 0.00055 -0.00038 0.00054 1.91032 A33 1.96842 0.00003 -0.00181 0.00067 -0.00086 1.96755 A34 1.86438 0.00003 -0.00032 0.00013 -0.00038 1.86400 A35 1.79060 -0.00002 0.00064 0.00058 0.00077 1.79137 A36 1.97383 0.00006 -0.00043 -0.00004 -0.00017 1.97367 A37 1.92493 -0.00006 0.00018 -0.00019 -0.00006 1.92487 A38 1.98627 -0.00005 0.00061 -0.00039 0.00040 1.98667 A39 1.90328 0.00003 -0.00109 -0.00006 -0.00108 1.90221 A40 1.88337 0.00003 0.00006 0.00010 0.00009 1.88346 A41 1.80436 -0.00017 -0.00107 0.00025 -0.00178 1.80258 A42 1.90873 0.00001 -0.00064 0.00051 -0.00004 1.90868 A43 1.94751 0.00015 0.00013 0.00039 0.00099 1.94850 A44 1.91763 0.00007 0.00070 -0.00029 0.00061 1.91824 A45 1.99906 0.00001 -0.00028 -0.00001 0.00003 1.99908 A46 1.88486 -0.00007 0.00108 -0.00077 0.00015 1.88501 A47 1.72294 0.00028 -0.00154 0.00069 -0.00066 1.72228 A48 2.15709 -0.00016 0.00111 -0.00032 0.00075 2.15783 A49 2.07739 0.00036 -0.00128 0.00085 -0.00047 2.07692 A50 2.04181 -0.00018 0.00010 -0.00025 -0.00017 2.04164 A51 2.12010 0.00017 -0.00037 0.00033 -0.00002 2.12007 A52 2.09362 0.00011 -0.00035 0.00041 0.00005 2.09368 A53 2.06943 -0.00028 0.00071 -0.00073 -0.00003 2.06940 A54 2.10210 0.00002 0.00009 0.00007 0.00015 2.10226 A55 2.08536 -0.00007 0.00039 -0.00043 -0.00004 2.08532 A56 2.09572 0.00005 -0.00048 0.00036 -0.00012 2.09560 A57 2.08013 -0.00008 0.00014 -0.00019 -0.00006 2.08007 A58 2.10253 0.00002 0.00001 -0.00011 -0.00010 2.10243 A59 2.10051 0.00006 -0.00013 0.00029 0.00016 2.10067 A60 2.09573 0.00001 -0.00012 0.00007 -0.00004 2.09569 A61 2.09791 -0.00000 0.00012 -0.00002 0.00011 2.09802 A62 2.08951 -0.00001 -0.00001 -0.00006 -0.00006 2.08945 A63 2.12585 0.00006 0.00015 0.00003 0.00018 2.12603 A64 2.09573 -0.00010 0.00029 -0.00022 0.00006 2.09580 A65 2.06155 0.00004 -0.00043 0.00019 -0.00026 2.06130 A66 2.16588 0.00018 -0.00349 0.00309 -0.00046 2.16542 A67 2.04804 -0.00017 0.00326 -0.00272 0.00048 2.04853 A68 2.06870 -0.00001 0.00056 -0.00052 0.00002 2.06872 A69 2.10491 0.00002 -0.00009 0.00007 -0.00001 2.10491 A70 2.10287 -0.00017 0.00019 -0.00008 0.00010 2.10297 A71 2.07535 0.00015 -0.00008 0.00000 -0.00009 2.07526 A72 2.10038 0.00010 -0.00052 0.00048 -0.00004 2.10034 A73 2.08535 -0.00010 0.00053 -0.00049 0.00004 2.08539 A74 2.09745 -0.00000 -0.00000 -0.00000 -0.00000 2.09744 A75 2.08590 -0.00001 0.00051 -0.00046 0.00005 2.08595 A76 2.09890 -0.00005 0.00005 -0.00001 0.00004 2.09894 A77 2.09836 0.00006 -0.00054 0.00046 -0.00008 2.09828 A78 2.09808 0.00004 -0.00042 0.00035 -0.00007 2.09800 A79 2.09663 0.00005 -0.00027 0.00024 -0.00003 2.09659 A80 2.08848 -0.00009 0.00070 -0.00059 0.00011 2.08858 A81 2.10816 -0.00014 -0.00000 0.00004 0.00005 2.10821 A82 2.07453 0.00008 0.00044 -0.00039 0.00004 2.07457 A83 2.10044 0.00006 -0.00043 0.00035 -0.00008 2.10036 A84 2.10359 -0.00217 0.01107 -0.00893 0.00213 2.10572 A85 2.11343 0.00185 -0.00932 0.00721 -0.00211 2.11132 A86 2.06582 0.00032 -0.00180 0.00177 -0.00003 2.06578 A87 2.10997 -0.00006 0.00036 -0.00032 0.00004 2.11001 A88 2.09345 -0.00003 0.00060 -0.00064 -0.00004 2.09341 A89 2.07973 0.00009 -0.00098 0.00098 0.00001 2.07974 A90 2.09784 -0.00018 0.00094 -0.00092 0.00002 2.09785 A91 2.08731 0.00021 -0.00089 0.00058 -0.00031 2.08699 A92 2.09803 -0.00003 -0.00005 0.00035 0.00030 2.09833 A93 2.08559 -0.00006 -0.00031 0.00026 -0.00005 2.08554 A94 2.09734 0.00013 -0.00049 0.00051 0.00002 2.09735 A95 2.10025 -0.00008 0.00080 -0.00076 0.00003 2.10029 A96 2.09845 0.00012 -0.00042 0.00045 0.00003 2.09848 A97 2.09821 -0.00027 0.00071 -0.00050 0.00021 2.09841 A98 2.08648 0.00015 -0.00027 0.00003 -0.00024 2.08624 A99 2.10855 -0.00014 0.00126 -0.00126 -0.00000 2.10855 A100 2.08623 0.00010 0.00014 -0.00009 0.00005 2.08628 A101 2.08815 0.00005 -0.00139 0.00135 -0.00004 2.08811 D1 -0.08577 -0.00001 -0.00040 -0.00213 -0.00257 -0.08834 D2 -2.18099 0.00020 -0.00876 0.00337 -0.00556 -2.18655 D3 1.93148 0.00030 -0.00962 0.00407 -0.00548 1.92600 D4 -2.84569 -0.00022 -0.00309 -0.00227 -0.00533 -2.85102 D5 1.34228 -0.00002 -0.01144 0.00323 -0.00833 1.33395 D6 -0.82844 0.00009 -0.01230 0.00393 -0.00824 -0.83668 D7 1.60244 -0.00027 0.00002 -0.00442 -0.00439 1.59805 D8 -0.49278 -0.00007 -0.00834 0.00109 -0.00738 -0.50016 D9 -2.66350 0.00004 -0.00920 0.00179 -0.00730 -2.67079 D10 -1.05063 -0.00026 -0.00231 -0.00360 -0.00581 -1.05644 D11 3.13733 -0.00006 -0.01066 0.00191 -0.00880 3.12853 D12 0.96662 0.00005 -0.01152 0.00261 -0.00872 0.95790 D13 0.09121 0.00002 0.00042 0.00225 0.00272 0.09393 D14 1.14762 -0.00027 -0.00496 0.00527 0.00029 1.14791 D15 -1.74462 -0.00011 -0.00254 0.00219 -0.00034 -1.74496 D16 2.76128 0.00008 -0.00525 0.00281 -0.00256 2.75871 D17 2.26338 -0.00011 0.00250 0.00007 0.00254 2.26592 D18 -0.74836 -0.00019 0.00405 -0.00245 0.00155 -0.74682 D19 1.27197 0.00027 0.00690 -0.00234 0.00463 1.27660 D20 -1.73977 0.00019 0.00844 -0.00486 0.00364 -1.73614 D21 -2.12136 0.00011 0.00472 0.00059 0.00531 -2.11605 D22 1.15008 0.00003 0.00626 -0.00194 0.00432 1.15440 D23 -0.30865 -0.00028 0.00889 -0.00114 0.00774 -0.30091 D24 2.96279 -0.00037 0.01044 -0.00366 0.00675 2.96954 D25 1.54343 0.00034 -0.00368 0.00285 -0.00088 1.54256 D26 -1.63476 0.00026 0.00267 -0.00216 0.00046 -1.63430 D27 2.87390 -0.00005 -0.00230 0.00137 -0.00094 2.87297 D28 -0.30429 -0.00014 0.00405 -0.00364 0.00040 -0.30389 D29 -0.15904 -0.00003 -0.00166 -0.00015 -0.00185 -0.16089 D30 2.94595 -0.00011 0.00470 -0.00516 -0.00052 2.94544 D31 -1.86625 0.00042 -0.00561 0.00303 -0.00248 -1.86873 D32 1.23874 0.00034 0.00074 -0.00199 -0.00114 1.23760 D33 -2.99237 0.00001 -0.00393 -0.00020 -0.00412 -2.99649 D34 0.12027 0.00007 -0.00644 0.00188 -0.00455 0.11572 D35 2.37869 -0.00003 -0.00612 -0.00099 -0.00714 2.37155 D36 -0.79186 0.00003 -0.00863 0.00109 -0.00757 -0.79942 D37 -1.20543 0.00017 -0.00466 0.00011 -0.00457 -1.21001 D38 1.90721 0.00023 -0.00717 0.00218 -0.00500 1.90220 D39 0.62522 -0.00003 -0.00623 0.00053 -0.00566 0.61956 D40 -2.54532 0.00003 -0.00875 0.00261 -0.00609 -2.55141 D41 -1.97694 0.00026 -0.00174 0.00388 0.00190 -1.97504 D42 2.12533 0.00008 -0.00072 0.00297 0.00261 2.12794 D43 0.10179 0.00002 0.00053 0.00250 0.00309 0.10488 D44 0.09549 -0.00003 0.00912 -0.00220 0.00674 0.10222 D45 -2.08543 -0.00021 0.01014 -0.00312 0.00745 -2.07798 D46 2.17422 -0.00026 0.01139 -0.00359 0.00793 2.18215 D47 2.32328 0.00001 0.00849 -0.00161 0.00648 2.32976 D48 0.14237 -0.00017 0.00951 -0.00252 0.00719 0.14955 D49 -1.88117 -0.00022 0.01076 -0.00299 0.00767 -1.87350 D50 -2.57882 -0.00014 -0.01878 -0.00093 -0.01962 -2.59845 D51 1.59257 -0.00029 -0.02104 -0.00197 -0.02282 1.56976 D52 -0.46383 -0.00018 -0.02188 -0.00102 -0.02297 -0.48681 D53 -0.28687 0.00000 -0.01894 -0.00000 -0.01884 -0.30571 D54 -2.39866 -0.00015 -0.02120 -0.00104 -0.02203 -2.42069 D55 1.82812 -0.00004 -0.02204 -0.00010 -0.02218 1.80593 D56 1.76677 0.00008 -0.02070 0.00035 -0.02052 1.74625 D57 -0.34501 -0.00007 -0.02296 -0.00069 -0.02372 -0.36873 D58 -2.40142 0.00004 -0.02379 0.00026 -0.02387 -2.42529 D59 2.95387 -0.00004 0.01382 -0.00129 0.01237 2.96624 D60 0.91188 -0.00003 0.01388 -0.00131 0.01260 0.92448 D61 -1.17233 -0.00004 0.01287 -0.00093 0.01182 -1.16052 D62 0.65133 -0.00002 0.01417 -0.00161 0.01238 0.66372 D63 -1.39066 -0.00001 0.01423 -0.00163 0.01261 -1.37805 D64 2.80831 -0.00003 0.01322 -0.00125 0.01183 2.82015 D65 -1.42987 0.00001 0.01385 -0.00113 0.01274 -1.41713 D66 2.81132 0.00002 0.01390 -0.00115 0.01297 2.82429 D67 0.72710 -0.00000 0.01290 -0.00077 0.01219 0.73930 D68 -0.11158 -0.00003 -0.00047 -0.00282 -0.00332 -0.11491 D69 2.05181 -0.00030 0.00064 -0.00384 -0.00270 2.04910 D70 -2.23909 -0.00013 -0.00086 -0.00345 -0.00478 -2.24388 D71 -0.18034 0.00001 0.01686 0.00152 0.01824 -0.16209 D72 1.87382 0.00001 0.01839 0.00105 0.01926 1.89309 D73 -2.33005 0.00002 0.01807 0.00056 0.01865 -2.31140 D74 1.90146 0.00008 0.01883 0.00281 0.02143 1.92288 D75 -2.32757 0.00008 0.02036 0.00233 0.02245 -2.30512 D76 -0.24826 0.00009 0.02004 0.00185 0.02183 -0.22642 D77 -2.29523 0.00017 0.01939 0.00234 0.02179 -2.27344 D78 -0.24107 0.00017 0.02092 0.00186 0.02281 -0.21826 D79 1.83824 0.00017 0.02060 0.00138 0.02220 1.86044 D80 0.58001 0.00000 -0.00810 -0.00243 -0.01066 0.56935 D81 2.72702 -0.00004 -0.00718 -0.00254 -0.00975 2.71727 D82 -1.44546 -0.00000 -0.00726 -0.00257 -0.00979 -1.45526 D83 -1.48181 0.00001 -0.00931 -0.00180 -0.01113 -1.49294 D84 0.66521 -0.00003 -0.00838 -0.00191 -0.01023 0.65498 D85 2.77591 0.00001 -0.00847 -0.00194 -0.01027 2.76564 D86 2.72891 -0.00006 -0.00813 -0.00212 -0.01047 2.71844 D87 -1.40726 -0.00009 -0.00720 -0.00224 -0.00956 -1.41683 D88 0.70344 -0.00006 -0.00729 -0.00227 -0.00960 0.69383 D89 -0.76857 0.00015 -0.00427 0.00278 -0.00106 -0.76964 D90 1.26714 0.00009 -0.00525 0.00337 -0.00177 1.26537 D91 -2.89124 0.00007 -0.00352 0.00213 -0.00109 -2.89233 D92 -2.90721 0.00011 -0.00449 0.00266 -0.00159 -2.90880 D93 -0.87149 0.00006 -0.00547 0.00325 -0.00230 -0.87379 D94 1.25331 0.00003 -0.00374 0.00201 -0.00162 1.25169 D95 1.27242 0.00008 -0.00420 0.00283 -0.00121 1.27122 D96 -2.97504 0.00003 -0.00518 0.00342 -0.00191 -2.97695 D97 -0.85024 -0.00000 -0.00344 0.00218 -0.00123 -0.85147 D98 -3.03456 -0.00013 0.00096 -0.00126 -0.00026 -3.03482 D99 0.09789 -0.00008 0.00018 -0.00030 -0.00010 0.09778 D100 -0.02037 -0.00000 -0.00060 0.00130 0.00069 -0.01968 D101 3.11208 0.00004 -0.00139 0.00225 0.00085 3.11293 D102 3.05976 0.00005 -0.00074 0.00061 -0.00010 3.05966 D103 -0.09295 0.00010 -0.00147 0.00031 -0.00114 -0.09409 D104 0.03951 -0.00003 0.00064 -0.00174 -0.00109 0.03841 D105 -3.11320 0.00002 -0.00009 -0.00203 -0.00213 -3.11534 D106 -0.00689 0.00003 0.00027 -0.00000 0.00027 -0.00661 D107 3.13317 0.00005 -0.00091 0.00082 -0.00009 3.13307 D108 -3.13946 -0.00001 0.00106 -0.00095 0.00012 -3.13934 D109 0.00060 0.00000 -0.00012 -0.00013 -0.00025 0.00035 D110 0.01610 -0.00002 0.00005 -0.00091 -0.00086 0.01524 D111 -3.13207 -0.00008 0.00146 -0.00188 -0.00042 -3.13250 D112 -3.12395 -0.00004 0.00124 -0.00173 -0.00049 -3.12444 D113 0.01107 -0.00010 0.00265 -0.00271 -0.00006 0.01101 D114 0.00263 -0.00001 -0.00002 0.00048 0.00046 0.00309 D115 3.13602 -0.00003 0.00044 0.00019 0.00064 3.13666 D116 -3.13239 0.00005 -0.00143 0.00146 0.00003 -3.13237 D117 0.00100 0.00003 -0.00096 0.00117 0.00021 0.00120 D118 -0.03135 0.00004 -0.00034 0.00087 0.00054 -0.03082 D119 3.12115 -0.00001 0.00038 0.00117 0.00155 3.12270 D120 3.11840 0.00006 -0.00080 0.00116 0.00036 3.11876 D121 -0.01228 0.00001 -0.00009 0.00146 0.00138 -0.01091 D122 3.12820 -0.00009 0.00485 -0.00318 0.00163 3.12983 D123 -0.00227 0.00002 0.00368 -0.00254 0.00110 -0.00117 D124 0.02361 -0.00000 -0.00166 0.00193 0.00027 0.02388 D125 -3.10686 0.00011 -0.00283 0.00257 -0.00026 -3.10711 D126 -3.12493 0.00007 -0.00312 0.00202 -0.00115 -3.12608 D127 0.00587 0.00016 -0.00291 0.00190 -0.00105 0.00482 D128 -0.01783 -0.00001 0.00271 -0.00262 0.00010 -0.01773 D129 3.11297 0.00008 0.00292 -0.00274 0.00019 3.11316 D130 -0.01197 0.00001 -0.00001 -0.00038 -0.00040 -0.01237 D131 3.13514 0.00006 -0.00140 0.00098 -0.00042 3.13472 D132 3.11867 -0.00010 0.00115 -0.00101 0.00012 3.11879 D133 -0.01740 -0.00005 -0.00024 0.00035 0.00010 -0.01731 D134 -0.00595 -0.00001 0.00068 -0.00052 0.00016 -0.00579 D135 -3.14000 0.00001 -0.00035 0.00030 -0.00005 -3.14004 D136 3.13008 -0.00006 0.00208 -0.00189 0.00018 3.13026 D137 -0.00396 -0.00004 0.00105 -0.00107 -0.00003 -0.00399 D138 0.01174 -0.00001 0.00036 -0.00016 0.00020 0.01194 D139 -3.12660 -0.00002 -0.00063 0.00076 0.00012 -3.12648 D140 -3.13740 -0.00002 0.00140 -0.00099 0.00041 -3.13698 D141 0.00744 -0.00004 0.00040 -0.00006 0.00033 0.00778 D142 0.00029 0.00002 -0.00209 0.00177 -0.00034 -0.00004 D143 -3.13035 -0.00008 -0.00231 0.00189 -0.00043 -3.13078 D144 3.13865 0.00003 -0.00110 0.00085 -0.00025 3.13840 D145 0.00801 -0.00006 -0.00132 0.00098 -0.00035 0.00766 D146 3.12193 0.00017 -0.00479 0.00401 -0.00086 3.12107 D147 -0.02810 0.00018 -0.00561 0.00560 -0.00008 -0.02818 D148 0.00851 0.00008 -0.00231 0.00189 -0.00040 0.00810 D149 -3.14152 0.00009 -0.00314 0.00348 0.00037 -3.14114 D150 -3.10668 -0.00006 0.00313 -0.00231 0.00074 -3.10594 D151 0.05942 -0.00005 0.00268 -0.00231 0.00030 0.05972 D152 0.00657 -0.00004 0.00081 -0.00045 0.00036 0.00693 D153 -3.11051 -0.00003 0.00036 -0.00045 -0.00008 -3.11060 D154 -0.01738 -0.00005 0.00124 -0.00100 0.00023 -0.01715 D155 3.12757 -0.00008 0.00249 -0.00187 0.00062 3.12820 D156 3.13258 -0.00006 0.00205 -0.00257 -0.00054 3.13204 D157 -0.00565 -0.00009 0.00330 -0.00343 -0.00015 -0.00580 D158 0.01097 -0.00003 0.00134 -0.00136 -0.00001 0.01096 D159 -3.13385 -0.00004 0.00160 -0.00128 0.00032 -3.13352 D160 -3.13401 0.00001 0.00009 -0.00048 -0.00040 -3.13441 D161 0.00436 -0.00001 0.00035 -0.00041 -0.00007 0.00429 D162 0.00400 0.00007 -0.00284 0.00279 -0.00004 0.00397 D163 3.13509 0.00002 -0.00097 0.00059 -0.00038 3.13471 D164 -3.13436 0.00008 -0.00309 0.00271 -0.00037 -3.13473 D165 -0.00328 0.00004 -0.00122 0.00052 -0.00071 -0.00399 D166 -0.01288 -0.00003 0.00177 -0.00189 -0.00014 -0.01302 D167 3.10418 -0.00004 0.00224 -0.00191 0.00030 3.10448 D168 3.13915 0.00001 -0.00010 0.00030 0.00020 3.13935 D169 -0.02698 0.00000 0.00037 0.00028 0.00064 -0.02634 Item Value Threshold Converged? Maximum Force 0.002168 0.000450 NO RMS Force 0.000242 0.000300 YES Maximum Displacement 0.081827 0.001800 NO RMS Displacement 0.012620 0.001200 NO Predicted change in Energy=-5.185731D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C24H25OP Framework group C1[X(C24H25OP)] Deg. of freedom 147 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 0.002231 0.017336 -0.249008 2 6 0 -1.028510 -0.337448 -1.838044 3 6 0 -2.262662 0.264184 -1.176208 4 6 0 -3.456515 -0.684281 -0.848344 5 6 0 -4.745477 0.177882 -0.965604 6 6 0 -4.245326 1.629764 -1.117908 7 6 0 -2.931526 1.452907 -1.887456 8 1 0 -3.143037 1.180759 -2.932022 9 1 0 -2.284770 2.336552 -1.892245 10 1 0 -4.967810 2.282463 -1.619877 11 1 0 -4.027111 2.061914 -0.133992 12 1 0 -5.310417 -0.109827 -1.861123 13 1 0 -5.418915 0.049734 -0.111874 14 1 0 -3.328103 -1.094756 0.155079 15 1 0 -3.486045 -1.533562 -1.539686 16 8 0 -1.603590 0.733573 0.027361 17 1 0 -1.088749 -1.387909 -2.136588 18 1 0 -0.660303 0.246186 -2.688746 19 6 0 1.678567 -0.196013 -1.166653 20 6 0 2.726738 0.735936 -1.098426 21 6 0 3.876650 0.599703 -1.881772 22 6 0 4.014416 -0.479665 -2.752057 23 6 0 2.981758 -1.414229 -2.846055 24 6 0 1.827940 -1.260498 -2.077821 25 1 0 1.037232 -1.996548 -2.189352 26 1 0 3.069672 -2.260267 -3.523052 27 1 0 4.911859 -0.590271 -3.354838 28 1 0 4.664942 1.344681 -1.808915 29 1 0 2.650647 1.587893 -0.433861 30 6 0 -0.092088 -1.488946 0.830332 31 6 0 0.794936 -2.571356 0.747333 32 6 0 0.665086 -3.665236 1.607539 33 6 0 -0.341767 -3.687463 2.571411 34 6 0 -1.217176 -2.604730 2.676873 35 6 0 -1.093503 -1.516277 1.814793 36 1 0 -1.765393 -0.670349 1.901216 37 1 0 -1.996790 -2.605412 3.433902 38 1 0 -0.440650 -4.538094 3.240584 39 1 0 1.358820 -4.497427 1.523033 40 1 0 1.598838 -2.568831 0.021121 41 6 0 0.648891 1.332737 0.941639 42 6 0 1.575046 0.999535 1.940635 43 6 0 2.074757 1.972170 2.807690 44 6 0 1.671775 3.302447 2.677862 45 6 0 0.756106 3.648977 1.683480 46 6 0 0.243483 2.671499 0.828167 47 1 0 -0.493800 2.945469 0.081118 48 1 0 0.429224 4.680039 1.575786 49 1 0 2.066982 4.060814 3.348583 50 1 0 2.782312 1.687869 3.582354 51 1 0 1.907022 -0.029327 2.051191 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2131173 0.1684204 0.1596656 Standard basis: 6-31G(d) (6D, 7F) There are 444 symmetry adapted cartesian basis functions of A symmetry. There are 444 symmetry adapted basis functions of A symmetry. 444 basis functions, 852 primitive gaussians, 444 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2519.9081988593 Hartrees. NAtoms= 51 NActive= 51 NUniq= 51 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= 444 RedAO= T EigKep= 4.75D-04 NBF= 444 NBsUse= 444 1.00D-06 EigRej= -1.00D+00 NBFU= 444 Initial guess from the checkpoint file: "/scratch/webmo-5066/610391/Gau-1195.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999988 0.004290 0.002361 -0.000462 Ang= 0.56 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1346.14050139 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0083 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 0.001109977 -0.001453126 -0.001330940 2 6 0.001764725 0.000898407 -0.000205544 3 6 -0.000285530 -0.000918406 0.000007696 4 6 0.000299836 0.000751381 -0.000751461 5 6 0.000009130 0.000034820 0.000125939 6 6 0.000003671 0.000042047 -0.000056118 7 6 0.000259002 0.000209902 0.000184823 8 1 0.000022380 0.000181228 0.000001904 9 1 0.000098001 0.000133101 -0.000086486 10 1 -0.000111111 0.000059303 0.000174952 11 1 0.000059471 -0.000015857 0.000041265 12 1 -0.000021885 -0.000149184 0.000059468 13 1 0.000022913 0.000006326 -0.000282702 14 1 -0.000320295 -0.000403842 -0.000251259 15 1 -0.000195537 0.000364381 0.000219099 16 8 -0.001136402 -0.000837362 0.001707770 17 1 -0.000072272 -0.000356926 -0.000362516 18 1 -0.000485100 -0.000138586 0.000300286 19 6 -0.000631113 0.000803538 -0.000042136 20 6 0.000220912 -0.000896928 0.000635767 21 6 -0.000564434 0.000212386 0.000199536 22 6 0.000217890 0.000193935 -0.000510149 23 6 0.000254370 -0.000376630 0.000079403 24 6 -0.000798266 0.000151613 -0.000202253 25 1 0.000114805 -0.000059311 0.000134413 26 1 -0.000103583 -0.000006946 0.000104829 27 1 -0.000032893 0.000156197 0.000094424 28 1 0.000017434 0.000048270 -0.000186893 29 1 0.000062683 0.000224013 -0.000122937 30 6 -0.000187792 0.000694874 0.000463038 31 6 -0.000382090 -0.000534151 -0.000242338 32 6 0.000158160 0.000390395 0.000197968 33 6 0.000368859 -0.000193999 0.000027309 34 6 -0.000474456 -0.000132287 -0.000197213 35 6 0.000226950 -0.000059368 -0.000263608 36 1 0.000461216 0.000040990 0.000324496 37 1 0.000158186 -0.000065966 0.000026138 38 1 -0.000074431 -0.000054103 -0.000049492 39 1 -0.000155049 0.000039394 -0.000091402 40 1 0.000092120 0.000194180 -0.000088547 41 6 0.001706176 0.001968460 0.000455757 42 6 -0.000922965 -0.000675292 0.000648660 43 6 0.000102930 0.000116803 -0.000052404 44 6 -0.000156377 -0.000034981 -0.000008123 45 6 -0.000185413 -0.000086700 -0.000050057 46 6 -0.000743072 -0.000732272 0.000040998 47 1 -0.000168170 -0.000069832 -0.000489184 48 1 0.000115187 0.000144420 -0.000223166 49 1 0.000192557 -0.000000642 -0.000028268 50 1 0.000138218 -0.000039364 -0.000164491 51 1 -0.000049520 0.000231696 0.000083747 ------------------------------------------------------------------- Cartesian Forces: Max 0.001968460 RMS 0.000476434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002485711 RMS 0.000279382 Search for a local minimum. Step number 20 out of a maximum of 306 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 18 19 20 DE= -4.36D-06 DEPred=-5.19D-06 R= 8.41D-01 TightC=F SS= 1.41D+00 RLast= 1.11D-01 DXNew= 4.2455D+00 3.3153D-01 Trust test= 8.41D-01 RLast= 1.11D-01 DXMaxT set to 2.52D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00055 0.00223 0.00581 0.00613 0.00968 Eigenvalues --- 0.01161 0.01728 0.01867 0.01880 0.02020 Eigenvalues --- 0.02157 0.02189 0.02596 0.02774 0.02825 Eigenvalues --- 0.02847 0.02851 0.02851 0.02854 0.02855 Eigenvalues --- 0.02856 0.02856 0.02856 0.02856 0.02857 Eigenvalues --- 0.02857 0.02857 0.02858 0.02858 0.02859 Eigenvalues --- 0.02862 0.02876 0.02893 0.02960 0.03003 Eigenvalues --- 0.03053 0.03481 0.03702 0.04088 0.04192 Eigenvalues --- 0.04321 0.04625 0.04958 0.04985 0.05276 Eigenvalues --- 0.05369 0.05559 0.05734 0.06096 0.06716 Eigenvalues --- 0.06860 0.06969 0.07125 0.07395 0.07477 Eigenvalues --- 0.08669 0.09181 0.10150 0.11128 0.11837 Eigenvalues --- 0.12226 0.13961 0.14350 0.15935 0.15987 Eigenvalues --- 0.15995 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16006 0.16008 0.16029 0.16057 0.16072 Eigenvalues --- 0.16113 0.16172 0.16209 0.19615 0.20208 Eigenvalues --- 0.20459 0.21541 0.21983 0.22002 0.22015 Eigenvalues --- 0.22018 0.22025 0.22119 0.22968 0.23299 Eigenvalues --- 0.23418 0.23879 0.24514 0.25698 0.26314 Eigenvalues --- 0.27052 0.27758 0.28048 0.28955 0.29140 Eigenvalues --- 0.29372 0.30000 0.31810 0.31908 0.31926 Eigenvalues --- 0.31962 0.31983 0.32040 0.32106 0.32169 Eigenvalues --- 0.32299 0.32341 0.32655 0.32878 0.33239 Eigenvalues --- 0.33243 0.33246 0.33250 0.33254 0.33258 Eigenvalues --- 0.33262 0.33270 0.33461 0.33585 0.33722 Eigenvalues --- 0.33847 0.34289 0.38946 0.49751 0.50512 Eigenvalues --- 0.50621 0.50820 0.51105 0.51703 0.52583 Eigenvalues --- 0.55829 0.56233 0.56610 0.56716 0.56730 Eigenvalues --- 0.56743 0.56784 0.56817 0.56838 0.56901 Eigenvalues --- 0.57572 0.63258 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 RFO step: Lambda=-9.33432643D-05. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 2 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.25265 0.00000 -0.25265 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01634491 RMS(Int)= 0.00011975 Iteration 2 RMS(Cart)= 0.00016395 RMS(Int)= 0.00004201 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004201 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.64150 -0.00008 -0.00032 0.00082 0.00048 3.64198 R2 3.36352 -0.00010 0.00154 -0.00123 0.00028 3.36380 R3 3.63383 0.00123 -0.00024 0.00084 0.00061 3.63443 R4 3.50632 -0.00038 -0.00001 -0.00034 -0.00035 3.50597 R5 3.56858 0.00013 -0.00103 0.00037 -0.00066 3.56791 R6 2.88028 -0.00062 0.00008 -0.00062 -0.00050 2.87978 R7 2.06683 0.00012 -0.00023 0.00027 0.00003 2.06687 R8 2.07000 0.00003 0.00023 -0.00014 0.00009 2.07010 R9 2.94722 -0.00097 -0.00077 -0.00193 -0.00275 2.94447 R10 2.90693 0.00052 -0.00114 0.00094 -0.00022 2.90672 R11 2.74061 -0.00096 0.00011 -0.00041 -0.00027 2.74034 R12 2.93881 0.00005 0.00126 -0.00019 0.00104 2.93985 R13 2.06304 0.00046 -0.00028 0.00058 0.00030 2.06334 R14 2.07018 0.00019 0.00007 0.00022 0.00029 2.07047 R15 2.91613 0.00007 0.00075 0.00034 0.00113 2.91726 R16 2.07344 0.00007 -0.00020 0.00004 -0.00016 2.07328 R17 2.06905 0.00007 -0.00009 0.00005 -0.00004 2.06902 R18 2.89662 0.00000 0.00006 0.00035 0.00046 2.89708 R19 2.07007 0.00006 -0.00005 0.00004 -0.00001 2.07005 R20 2.07221 -0.00001 -0.00020 -0.00007 -0.00027 2.07194 R21 2.07863 0.00003 0.00010 -0.00005 0.00005 2.07868 R22 2.06935 0.00017 0.00001 0.00014 0.00015 2.06950 R23 2.65360 -0.00047 0.00029 -0.00050 -0.00021 2.65339 R24 2.66288 0.00044 -0.00012 -0.00005 -0.00017 2.66271 R25 2.64189 0.00044 -0.00033 0.00027 -0.00006 2.64183 R26 2.04690 0.00017 -0.00012 0.00029 0.00017 2.04708 R27 2.63304 -0.00033 0.00009 -0.00010 -0.00001 2.63303 R28 2.05425 0.00015 -0.00004 0.00012 0.00008 2.05433 R29 2.63793 0.00035 -0.00028 0.00029 0.00001 2.63794 R30 2.05362 0.00012 -0.00004 0.00010 0.00005 2.05367 R31 2.63555 -0.00013 0.00007 -0.00011 -0.00004 2.63551 R32 2.05436 0.00014 -0.00006 0.00014 0.00008 2.05444 R33 2.05227 0.00012 -0.00008 0.00030 0.00022 2.05249 R34 2.64920 0.00018 -0.00012 0.00023 0.00012 2.64932 R35 2.65420 0.00050 -0.00014 0.00022 0.00007 2.65428 R36 2.64115 -0.00025 0.00001 -0.00036 -0.00035 2.64080 R37 2.04723 0.00006 -0.00005 0.00017 0.00012 2.04735 R38 2.63432 0.00031 -0.00013 0.00024 0.00010 2.63442 R39 2.05359 0.00016 -0.00006 0.00014 0.00008 2.05367 R40 2.63871 -0.00010 0.00001 -0.00020 -0.00019 2.63852 R41 2.05376 0.00008 -0.00002 0.00005 0.00003 2.05379 R42 2.63426 0.00030 -0.00010 0.00029 0.00020 2.63446 R43 2.05354 0.00015 -0.00006 0.00014 0.00007 2.05362 R44 2.04798 0.00052 -0.00018 0.00042 0.00024 2.04822 R45 2.65019 -0.00006 -0.00053 0.00011 -0.00042 2.64977 R46 2.65203 -0.00113 0.00061 -0.00084 -0.00024 2.65179 R47 2.63718 0.00026 0.00021 0.00013 0.00034 2.63751 R48 2.05363 -0.00010 0.00017 -0.00027 -0.00010 2.05353 R49 2.63811 -0.00017 -0.00027 -0.00007 -0.00034 2.63777 R50 2.05413 0.00011 -0.00005 0.00009 0.00004 2.05417 R51 2.63705 -0.00008 0.00034 -0.00006 0.00029 2.63734 R52 2.05379 0.00011 -0.00006 0.00010 0.00003 2.05382 R53 2.63873 0.00030 -0.00060 0.00013 -0.00046 2.63827 R54 2.05411 0.00015 -0.00005 0.00014 0.00009 2.05420 R55 2.04992 -0.00052 0.00028 -0.00037 -0.00009 2.04983 A1 1.28653 -0.00041 -0.00009 -0.00008 -0.00016 1.28637 A2 1.62318 0.00036 0.00076 -0.00218 -0.00141 1.62177 A3 1.87867 0.00016 0.00276 -0.00066 0.00211 1.88078 A4 2.55230 0.00028 -0.00538 0.00184 -0.00355 2.54875 A5 2.70275 0.00018 0.00273 -0.00173 0.00098 2.70373 A6 1.76246 -0.00017 -0.00113 0.00111 -0.00002 1.76244 A7 1.50149 0.00067 -0.00181 0.00209 0.00033 1.50181 A8 1.80477 -0.00003 -0.00141 0.00009 -0.00133 1.80344 A9 1.65052 -0.00041 0.00026 0.00000 0.00025 1.65077 A10 1.78863 -0.00041 0.00245 -0.00014 0.00232 1.79095 A11 1.57317 0.00014 0.00007 0.00023 0.00028 1.57345 A12 2.01682 -0.00033 0.00392 -0.00390 -0.00001 2.01681 A13 1.94176 0.00019 -0.00386 0.00287 -0.00100 1.94076 A14 2.04097 -0.00020 0.00174 -0.00060 0.00111 2.04208 A15 1.98132 0.00025 -0.00211 0.00226 0.00013 1.98145 A16 1.89469 -0.00002 0.00004 -0.00055 -0.00048 1.89420 A17 2.06129 -0.00018 0.00010 -0.00034 -0.00014 2.06114 A18 2.04466 0.00010 0.00147 0.00007 0.00163 2.04629 A19 1.69123 -0.00004 0.00014 0.00021 0.00032 1.69155 A20 1.80730 0.00018 -0.00151 0.00059 -0.00112 1.80618 A21 1.95006 -0.00014 0.00088 -0.00078 0.00014 1.95020 A22 1.90838 0.00007 -0.00099 0.00015 -0.00080 1.90758 A23 1.85611 0.00012 -0.00067 0.00115 0.00007 1.85618 A24 1.90905 -0.00004 0.00198 0.00076 0.00286 1.91191 A25 1.93846 -0.00021 -0.00174 -0.00221 -0.00385 1.93460 A26 1.95545 0.00009 0.00204 0.00019 0.00232 1.95778 A27 1.93892 0.00000 -0.00149 -0.00052 -0.00191 1.93701 A28 1.86683 0.00003 -0.00005 0.00058 0.00048 1.86731 A29 1.83424 -0.00002 0.00100 0.00114 0.00185 1.83610 A30 1.92082 -0.00001 -0.00024 -0.00042 -0.00060 1.92023 A31 1.96721 -0.00006 0.00003 -0.00071 -0.00058 1.96663 A32 1.91032 0.00002 0.00052 0.00053 0.00114 1.91145 A33 1.96755 0.00003 -0.00088 -0.00084 -0.00164 1.96591 A34 1.86400 0.00004 -0.00039 0.00031 -0.00013 1.86387 A35 1.79137 -0.00003 0.00072 0.00218 0.00277 1.79414 A36 1.97367 0.00008 -0.00018 -0.00038 -0.00049 1.97318 A37 1.92487 -0.00008 -0.00003 -0.00071 -0.00074 1.92414 A38 1.98667 -0.00006 0.00040 -0.00059 -0.00015 1.98652 A39 1.90221 0.00005 -0.00104 -0.00035 -0.00137 1.90084 A40 1.88346 0.00003 0.00009 -0.00012 -0.00005 1.88341 A41 1.80258 -0.00019 -0.00173 0.00147 -0.00045 1.80213 A42 1.90868 0.00001 -0.00003 -0.00018 -0.00020 1.90849 A43 1.94850 0.00017 0.00094 -0.00013 0.00091 1.94941 A44 1.91824 0.00007 0.00061 0.00006 0.00070 1.91894 A45 1.99908 0.00002 0.00001 -0.00078 -0.00070 1.99839 A46 1.88501 -0.00007 0.00016 -0.00037 -0.00024 1.88477 A47 1.72228 0.00031 -0.00071 0.00105 0.00034 1.72262 A48 2.15783 -0.00019 0.00083 -0.00122 -0.00039 2.15744 A49 2.07692 0.00040 -0.00051 0.00054 0.00003 2.07695 A50 2.04164 -0.00020 -0.00021 0.00044 0.00023 2.04188 A51 2.12007 0.00020 -0.00001 -0.00010 -0.00011 2.11996 A52 2.09368 0.00010 0.00004 0.00035 0.00038 2.09406 A53 2.06940 -0.00030 -0.00002 -0.00024 -0.00027 2.06914 A54 2.10226 -0.00000 0.00016 -0.00012 0.00004 2.10230 A55 2.08532 -0.00006 -0.00003 -0.00008 -0.00011 2.08522 A56 2.09560 0.00006 -0.00013 0.00019 0.00007 2.09567 A57 2.08007 -0.00009 -0.00006 0.00003 -0.00003 2.08004 A58 2.10243 0.00003 -0.00009 -0.00001 -0.00010 2.10234 A59 2.10067 0.00006 0.00015 -0.00003 0.00013 2.10079 A60 2.09569 0.00002 -0.00005 0.00006 0.00001 2.09570 A61 2.09802 -0.00001 0.00010 -0.00002 0.00008 2.09810 A62 2.08945 -0.00001 -0.00005 -0.00004 -0.00009 2.08936 A63 2.12603 0.00008 0.00021 -0.00030 -0.00009 2.12594 A64 2.09580 -0.00012 0.00008 -0.00054 -0.00046 2.09533 A65 2.06130 0.00005 -0.00030 0.00085 0.00055 2.06185 A66 2.16542 0.00025 -0.00038 -0.00060 -0.00098 2.16443 A67 2.04853 -0.00024 0.00042 0.00071 0.00113 2.04965 A68 2.06872 -0.00002 0.00001 -0.00014 -0.00013 2.06858 A69 2.10491 0.00002 -0.00001 0.00018 0.00017 2.10508 A70 2.10297 -0.00018 0.00014 -0.00061 -0.00047 2.10250 A71 2.07526 0.00016 -0.00012 0.00042 0.00030 2.07556 A72 2.10034 0.00011 -0.00003 0.00004 0.00001 2.10035 A73 2.08539 -0.00011 0.00005 -0.00014 -0.00009 2.08530 A74 2.09744 -0.00000 -0.00001 0.00010 0.00008 2.09752 A75 2.08595 -0.00001 0.00005 -0.00011 -0.00006 2.08589 A76 2.09894 -0.00005 0.00005 -0.00012 -0.00008 2.09886 A77 2.09828 0.00006 -0.00009 0.00023 0.00014 2.09841 A78 2.09800 0.00006 -0.00008 0.00018 0.00010 2.09810 A79 2.09659 0.00005 -0.00004 0.00016 0.00012 2.09671 A80 2.08858 -0.00011 0.00013 -0.00035 -0.00022 2.08836 A81 2.10821 -0.00015 0.00006 -0.00015 -0.00009 2.10812 A82 2.07457 0.00007 0.00001 0.00048 0.00049 2.07506 A83 2.10036 0.00008 -0.00007 -0.00033 -0.00040 2.09996 A84 2.10572 -0.00249 0.00223 -0.00300 -0.00077 2.10495 A85 2.11132 0.00216 -0.00219 0.00268 0.00050 2.11182 A86 2.06578 0.00032 -0.00005 0.00041 0.00035 2.06613 A87 2.11001 -0.00007 0.00005 -0.00014 -0.00009 2.10992 A88 2.09341 -0.00003 -0.00007 0.00038 0.00031 2.09372 A89 2.07974 0.00010 0.00003 -0.00024 -0.00021 2.07953 A90 2.09785 -0.00017 0.00003 -0.00022 -0.00019 2.09767 A91 2.08699 0.00024 -0.00033 0.00040 0.00007 2.08706 A92 2.09833 -0.00006 0.00030 -0.00018 0.00012 2.09845 A93 2.08554 -0.00005 -0.00005 0.00008 0.00003 2.08557 A94 2.09735 0.00014 0.00000 0.00028 0.00028 2.09764 A95 2.10029 -0.00009 0.00005 -0.00036 -0.00031 2.09997 A96 2.09848 0.00011 0.00002 0.00010 0.00012 2.09861 A97 2.09841 -0.00031 0.00024 -0.00062 -0.00039 2.09803 A98 2.08624 0.00019 -0.00026 0.00052 0.00026 2.08650 A99 2.10855 -0.00015 0.00001 -0.00024 -0.00023 2.10832 A100 2.08628 0.00011 0.00007 -0.00027 -0.00020 2.08608 A101 2.08811 0.00004 -0.00007 0.00051 0.00044 2.08855 D1 -0.08834 -0.00000 -0.00274 0.00625 0.00350 -0.08484 D2 -2.18655 0.00024 -0.00582 0.00791 0.00208 -2.18448 D3 1.92600 0.00036 -0.00577 0.00935 0.00358 1.92958 D4 -2.85102 -0.00023 -0.00555 0.00685 0.00130 -2.84972 D5 1.33395 0.00001 -0.00863 0.00851 -0.00013 1.33382 D6 -0.83668 0.00014 -0.00858 0.00995 0.00138 -0.83530 D7 1.59805 -0.00034 -0.00469 0.00760 0.00290 1.60095 D8 -0.50016 -0.00010 -0.00777 0.00925 0.00147 -0.49869 D9 -2.67079 0.00003 -0.00772 0.01069 0.00298 -2.66782 D10 -1.05644 -0.00032 -0.00602 0.00421 -0.00179 -1.05823 D11 3.12853 -0.00008 -0.00910 0.00587 -0.00322 3.12532 D12 0.95790 0.00005 -0.00905 0.00731 -0.00171 0.95619 D13 0.09393 0.00002 0.00290 -0.00664 -0.00373 0.09020 D14 1.14791 -0.00033 0.00066 -0.01030 -0.00965 1.13826 D15 -1.74496 -0.00014 -0.00027 -0.00566 -0.00593 -1.75089 D16 2.75871 0.00015 -0.00245 -0.00586 -0.00835 2.75036 D17 2.26592 -0.00012 0.00322 -0.01380 -0.01059 2.25533 D18 -0.74682 -0.00020 0.00218 -0.01159 -0.00942 -0.75624 D19 1.27660 0.00034 0.00514 -0.01042 -0.00528 1.27132 D20 -1.73614 0.00025 0.00409 -0.00821 -0.00411 -1.74025 D21 -2.11605 0.00014 0.00610 -0.01506 -0.00896 -2.12500 D22 1.15440 0.00005 0.00506 -0.01285 -0.00779 1.14661 D23 -0.30091 -0.00039 0.00852 -0.01520 -0.00668 -0.30758 D24 2.96954 -0.00048 0.00747 -0.01299 -0.00551 2.96403 D25 1.54256 0.00037 -0.00186 0.01846 0.01660 1.55915 D26 -1.63430 0.00026 -0.00052 0.01738 0.01686 -1.61744 D27 2.87297 -0.00009 -0.00192 0.01861 0.01668 2.88965 D28 -0.30389 -0.00020 -0.00057 0.01752 0.01694 -0.28695 D29 -0.16089 -0.00005 -0.00298 0.02099 0.01800 -0.14289 D30 2.94544 -0.00016 -0.00164 0.01990 0.01826 2.96370 D31 -1.86873 0.00050 -0.00358 0.02100 0.01745 -1.85128 D32 1.23760 0.00039 -0.00223 0.01992 0.01771 1.25531 D33 -2.99649 0.00001 -0.00504 0.01807 0.01302 -2.98347 D34 0.11572 0.00007 -0.00569 0.02203 0.01632 0.13204 D35 2.37155 -0.00005 -0.00810 0.01647 0.00837 2.37993 D36 -0.79942 0.00001 -0.00875 0.02043 0.01168 -0.78775 D37 -1.21001 0.00016 -0.00545 0.01481 0.00937 -1.20063 D38 1.90220 0.00022 -0.00610 0.01877 0.01268 1.91488 D39 0.61956 -0.00004 -0.00650 0.01489 0.00839 0.62795 D40 -2.55141 0.00002 -0.00715 0.01884 0.01169 -2.53972 D41 -1.97504 0.00030 0.00208 -0.00650 -0.00446 -1.97950 D42 2.12794 0.00012 0.00278 -0.00712 -0.00427 2.12367 D43 0.10488 0.00003 0.00329 -0.00745 -0.00415 0.10073 D44 0.10222 -0.00006 0.00711 -0.01105 -0.00399 0.09823 D45 -2.07798 -0.00023 0.00781 -0.01167 -0.00379 -2.08178 D46 2.18215 -0.00033 0.00833 -0.01201 -0.00367 2.17847 D47 2.32976 -0.00002 0.00676 -0.01021 -0.00352 2.32624 D48 0.14955 -0.00020 0.00745 -0.01083 -0.00333 0.14623 D49 -1.87350 -0.00030 0.00797 -0.01117 -0.00320 -1.87671 D50 -2.59845 -0.00014 -0.01927 -0.00305 -0.02231 -2.62076 D51 1.56976 -0.00029 -0.02241 -0.00437 -0.02674 1.54302 D52 -0.48681 -0.00018 -0.02254 -0.00423 -0.02678 -0.51359 D53 -0.30571 0.00001 -0.01855 -0.00268 -0.02121 -0.32692 D54 -2.42069 -0.00014 -0.02169 -0.00400 -0.02564 -2.44633 D55 1.80593 -0.00003 -0.02182 -0.00386 -0.02569 1.78025 D56 1.74625 0.00013 -0.02016 -0.00254 -0.02273 1.72352 D57 -0.36873 -0.00002 -0.02330 -0.00386 -0.02716 -0.39589 D58 -2.42529 0.00009 -0.02343 -0.00372 -0.02720 -2.45249 D59 2.96624 -0.00006 0.01236 -0.00299 0.00934 2.97558 D60 0.92448 -0.00004 0.01256 -0.00373 0.00885 0.93333 D61 -1.16052 -0.00007 0.01179 -0.00307 0.00871 -1.15180 D62 0.66372 -0.00004 0.01243 -0.00311 0.00928 0.67299 D63 -1.37805 -0.00003 0.01263 -0.00385 0.00879 -1.36926 D64 2.82015 -0.00005 0.01186 -0.00319 0.00865 2.82879 D65 -1.41713 -0.00001 0.01269 -0.00259 0.01009 -1.40704 D66 2.82429 0.00000 0.01290 -0.00333 0.00960 2.83389 D67 0.73930 -0.00002 0.01213 -0.00267 0.00947 0.74876 D68 -0.11491 -0.00004 -0.00354 0.00808 0.00454 -0.11037 D69 2.04910 -0.00033 -0.00298 0.00748 0.00460 2.05371 D70 -2.24388 -0.00015 -0.00491 0.00785 0.00285 -2.24103 D71 -0.16209 0.00001 0.01776 0.00740 0.02514 -0.13696 D72 1.89309 0.00002 0.01879 0.00845 0.02720 1.92029 D73 -2.31140 0.00002 0.01815 0.00809 0.02626 -2.28514 D74 1.92288 0.00009 0.02089 0.00915 0.02999 1.95288 D75 -2.30512 0.00009 0.02192 0.01020 0.03206 -2.27306 D76 -0.22642 0.00010 0.02128 0.00984 0.03112 -0.19531 D77 -2.27344 0.00019 0.02118 0.00966 0.03086 -2.24258 D78 -0.21826 0.00019 0.02222 0.01071 0.03293 -0.18533 D79 1.86044 0.00020 0.02158 0.01035 0.03198 1.89242 D80 0.56935 0.00000 -0.01013 -0.00920 -0.01935 0.55000 D81 2.71727 -0.00005 -0.00928 -0.00870 -0.01799 2.69928 D82 -1.45526 -0.00001 -0.00930 -0.00963 -0.01891 -1.47417 D83 -1.49294 0.00002 -0.01064 -0.00959 -0.02023 -1.51317 D84 0.65498 -0.00003 -0.00979 -0.00909 -0.01886 0.63612 D85 2.76564 0.00001 -0.00981 -0.01002 -0.01979 2.74585 D86 2.71844 -0.00006 -0.00994 -0.00981 -0.01980 2.69865 D87 -1.41683 -0.00011 -0.00908 -0.00931 -0.01843 -1.43525 D88 0.69383 -0.00007 -0.00911 -0.01023 -0.01935 0.67448 D89 -0.76964 0.00018 -0.00145 0.00779 0.00644 -0.76320 D90 1.26537 0.00012 -0.00212 0.00838 0.00629 1.27166 D91 -2.89233 0.00009 -0.00143 0.00739 0.00601 -2.88631 D92 -2.90880 0.00013 -0.00193 0.00713 0.00527 -2.90354 D93 -0.87379 0.00007 -0.00259 0.00772 0.00511 -0.86868 D94 1.25169 0.00004 -0.00191 0.00672 0.00484 1.25653 D95 1.27122 0.00009 -0.00156 0.00792 0.00640 1.27762 D96 -2.97695 0.00003 -0.00223 0.00851 0.00625 -2.97071 D97 -0.85147 0.00000 -0.00154 0.00752 0.00597 -0.84550 D98 -3.03482 -0.00014 -0.00033 0.00217 0.00183 -3.03299 D99 0.09778 -0.00010 -0.00023 0.00262 0.00238 0.10017 D100 -0.01968 -0.00001 0.00067 0.00001 0.00067 -0.01900 D101 3.11293 0.00002 0.00077 0.00046 0.00123 3.11416 D102 3.05966 0.00006 0.00002 -0.00266 -0.00264 3.05702 D103 -0.09409 0.00012 -0.00105 -0.00180 -0.00286 -0.09694 D104 0.03841 -0.00002 -0.00104 -0.00047 -0.00151 0.03690 D105 -3.11534 0.00004 -0.00211 0.00038 -0.00173 -3.11706 D106 -0.00661 0.00003 0.00026 0.00028 0.00053 -0.00608 D107 3.13307 0.00005 -0.00013 0.00075 0.00062 3.13369 D108 -3.13934 -0.00001 0.00015 -0.00017 -0.00002 -3.13936 D109 0.00035 0.00001 -0.00024 0.00031 0.00007 0.00042 D110 0.01524 -0.00001 -0.00083 -0.00012 -0.00095 0.01430 D111 -3.13250 -0.00008 -0.00037 -0.00091 -0.00127 -3.13377 D112 -3.12444 -0.00003 -0.00044 -0.00059 -0.00103 -3.12547 D113 0.01101 -0.00010 0.00002 -0.00139 -0.00136 0.00965 D114 0.00309 -0.00002 0.00046 -0.00034 0.00013 0.00322 D115 3.13666 -0.00004 0.00064 -0.00033 0.00031 3.13696 D116 -3.13237 0.00005 0.00000 0.00045 0.00046 -3.13191 D117 0.00120 0.00003 0.00018 0.00046 0.00064 0.00184 D118 -0.03082 0.00003 0.00049 0.00065 0.00114 -0.02968 D119 3.12270 -0.00003 0.00153 -0.00018 0.00136 3.12406 D120 3.11876 0.00005 0.00031 0.00064 0.00096 3.11972 D121 -0.01091 -0.00000 0.00136 -0.00018 0.00118 -0.00973 D122 3.12983 -0.00013 0.00167 -0.00147 0.00019 3.13002 D123 -0.00117 -0.00000 0.00114 -0.00097 0.00017 -0.00100 D124 0.02388 -0.00001 0.00029 -0.00039 -0.00010 0.02379 D125 -3.10711 0.00011 -0.00023 0.00011 -0.00012 -3.10723 D126 -3.12608 0.00009 -0.00117 0.00104 -0.00013 -3.12621 D127 0.00482 0.00019 -0.00108 0.00134 0.00026 0.00508 D128 -0.01773 -0.00001 0.00009 0.00000 0.00010 -0.01763 D129 3.11316 0.00009 0.00019 0.00030 0.00049 3.11365 D130 -0.01237 0.00002 -0.00043 0.00053 0.00010 -0.01228 D131 3.13472 0.00007 -0.00045 0.00072 0.00027 3.13499 D132 3.11879 -0.00011 0.00009 0.00003 0.00012 3.11890 D133 -0.01731 -0.00005 0.00007 0.00022 0.00029 -0.01702 D134 -0.00579 -0.00001 0.00018 -0.00028 -0.00010 -0.00589 D135 -3.14004 0.00001 -0.00003 -0.00030 -0.00033 -3.14037 D136 3.13026 -0.00006 0.00020 -0.00047 -0.00027 3.12999 D137 -0.00399 -0.00005 -0.00001 -0.00049 -0.00050 -0.00449 D138 0.01194 -0.00001 0.00021 -0.00011 0.00010 0.01205 D139 -3.12648 -0.00002 0.00013 -0.00020 -0.00007 -3.12655 D140 -3.13698 -0.00003 0.00042 -0.00009 0.00033 -3.13666 D141 0.00778 -0.00004 0.00034 -0.00018 0.00016 0.00793 D142 -0.00004 0.00002 -0.00035 0.00025 -0.00010 -0.00014 D143 -3.13078 -0.00008 -0.00044 -0.00006 -0.00050 -3.13128 D144 3.13840 0.00003 -0.00027 0.00033 0.00007 3.13847 D145 0.00766 -0.00006 -0.00036 0.00003 -0.00033 0.00733 D146 3.12107 0.00019 -0.00114 0.00531 0.00417 3.12524 D147 -0.02818 0.00017 -0.00040 0.00577 0.00537 -0.02282 D148 0.00810 0.00010 -0.00046 0.00141 0.00095 0.00905 D149 -3.14114 0.00008 0.00027 0.00187 0.00215 -3.13900 D150 -3.10594 -0.00006 0.00101 -0.00486 -0.00386 -3.10980 D151 0.05972 -0.00004 0.00058 -0.00498 -0.00441 0.05532 D152 0.00693 -0.00005 0.00040 -0.00105 -0.00065 0.00628 D153 -3.11060 -0.00003 -0.00003 -0.00117 -0.00119 -3.11179 D154 -0.01715 -0.00006 0.00026 -0.00068 -0.00042 -0.01757 D155 3.12820 -0.00010 0.00067 -0.00107 -0.00040 3.12779 D156 3.13204 -0.00005 -0.00047 -0.00114 -0.00161 3.13043 D157 -0.00580 -0.00009 -0.00006 -0.00153 -0.00159 -0.00739 D158 0.01096 -0.00002 0.00002 -0.00044 -0.00042 0.01054 D159 -3.13352 -0.00005 0.00035 -0.00051 -0.00016 -3.13368 D160 -3.13441 0.00002 -0.00039 -0.00005 -0.00044 -3.13485 D161 0.00429 -0.00001 -0.00006 -0.00012 -0.00018 0.00411 D162 0.00397 0.00007 -0.00008 0.00080 0.00072 0.00468 D163 3.13471 0.00003 -0.00040 0.00072 0.00031 3.13503 D164 -3.13473 0.00009 -0.00041 0.00087 0.00046 -3.13428 D165 -0.00399 0.00005 -0.00073 0.00079 0.00005 -0.00393 D166 -0.01302 -0.00003 -0.00014 -0.00004 -0.00018 -0.01320 D167 3.10448 -0.00005 0.00030 0.00007 0.00036 3.10484 D168 3.13935 0.00001 0.00018 0.00005 0.00022 3.13957 D169 -0.02634 -0.00001 0.00061 0.00015 0.00076 -0.02557 Item Value Threshold Converged? Maximum Force 0.002486 0.000450 NO RMS Force 0.000279 0.000300 YES Maximum Displacement 0.084139 0.001800 NO RMS Displacement 0.016341 0.001200 NO Predicted change in Energy=-4.744874D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C24H25OP Framework group C1[X(C24H25OP)] Deg. of freedom 147 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 0.002493 0.015706 -0.247651 2 6 0 -1.019645 -0.337281 -1.842938 3 6 0 -2.259947 0.254112 -1.183988 4 6 0 -3.450997 -0.700772 -0.871873 5 6 0 -4.740623 0.165085 -0.957685 6 6 0 -4.242987 1.618028 -1.114110 7 6 0 -2.930688 1.446053 -1.887798 8 1 0 -3.143736 1.179054 -2.933408 9 1 0 -2.285181 2.330719 -1.889417 10 1 0 -4.969004 2.268709 -1.613579 11 1 0 -4.021982 2.051237 -0.131444 12 1 0 -5.325748 -0.119095 -1.841187 13 1 0 -5.395044 0.034911 -0.089616 14 1 0 -3.315900 -1.141843 0.117767 15 1 0 -3.485573 -1.528267 -1.589157 16 8 0 -1.610548 0.716435 0.027377 17 1 0 -1.071576 -1.386474 -2.147501 18 1 0 -0.650281 0.252860 -2.688700 19 6 0 1.682830 -0.182014 -1.162145 20 6 0 2.719821 0.762311 -1.095576 21 6 0 3.871551 0.637735 -1.878132 22 6 0 4.022085 -0.441607 -2.746325 23 6 0 3.000700 -1.388696 -2.838180 24 6 0 1.845263 -1.247245 -2.070060 25 1 0 1.063562 -1.993466 -2.178574 26 1 0 3.098645 -2.235175 -3.513315 27 1 0 4.920576 -0.542342 -3.349323 28 1 0 4.651259 1.391845 -1.806193 29 1 0 2.633960 1.614755 -0.432679 30 6 0 -0.081522 -1.496144 0.824409 31 6 0 0.827412 -2.561014 0.751094 32 6 0 0.704992 -3.661116 1.604124 33 6 0 -0.316671 -3.707376 2.551498 34 6 0 -1.214337 -2.642267 2.647581 35 6 0 -1.097987 -1.547444 1.792406 36 1 0 -1.788008 -0.715372 1.871811 37 1 0 -2.006007 -2.661469 3.391802 38 1 0 -0.409907 -4.563109 3.214978 39 1 0 1.416181 -4.479245 1.527215 40 1 0 1.642586 -2.539275 0.037790 41 6 0 0.635144 1.333711 0.947080 42 6 0 1.569988 1.007579 1.939983 43 6 0 2.056254 1.981190 2.813848 44 6 0 1.630808 3.305407 2.696236 45 6 0 0.706747 3.644951 1.707008 46 6 0 0.207591 2.666385 0.845396 47 1 0 -0.535860 2.934010 0.102241 48 1 0 0.362866 4.671487 1.608965 49 1 0 2.015076 4.064914 3.372034 50 1 0 2.770832 1.702245 3.584032 51 1 0 1.920553 -0.016120 2.040086 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2130617 0.1686888 0.1596052 Standard basis: 6-31G(d) (6D, 7F) There are 444 symmetry adapted cartesian basis functions of A symmetry. There are 444 symmetry adapted basis functions of A symmetry. 444 basis functions, 852 primitive gaussians, 444 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2520.1294461294 Hartrees. NAtoms= 51 NActive= 51 NUniq= 51 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= 444 RedAO= T EigKep= 4.75D-04 NBF= 444 NBsUse= 444 1.00D-06 EigRej= -1.00D+00 NBFU= 444 Initial guess from the checkpoint file: "/scratch/webmo-5066/610391/Gau-1195.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999990 -0.002341 0.001190 -0.003733 Ang= -0.52 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1346.14058668 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0083 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 0.000991683 -0.001158173 -0.001102277 2 6 0.001725955 0.001277612 -0.000308980 3 6 -0.000123251 -0.000935092 -0.000151796 4 6 0.000271851 0.000585338 -0.000644159 5 6 -0.000122752 0.000046155 0.000295313 6 6 -0.000022779 0.000056946 -0.000346060 7 6 0.000142165 0.000161030 0.000452516 8 1 0.000002498 0.000189808 -0.000008947 9 1 0.000090224 0.000096640 -0.000078501 10 1 -0.000126820 0.000072915 0.000145810 11 1 0.000129966 -0.000026037 0.000032331 12 1 0.000019638 -0.000194917 0.000039216 13 1 0.000032497 0.000047216 -0.000256403 14 1 -0.000367022 -0.000316879 -0.000100823 15 1 -0.000130305 0.000279689 0.000172516 16 8 -0.001039980 -0.001018192 0.001685767 17 1 -0.000041903 -0.000419774 -0.000417705 18 1 -0.000494188 -0.000173668 0.000340546 19 6 -0.000576893 0.000663096 -0.000176151 20 6 0.000229924 -0.000853927 0.000601267 21 6 -0.000591825 0.000287806 0.000188397 22 6 0.000226038 0.000247601 -0.000504163 23 6 0.000212169 -0.000414110 0.000137633 24 6 -0.000760187 0.000171300 -0.000114354 25 1 0.000096866 -0.000018468 0.000152080 26 1 -0.000096746 0.000000974 0.000075084 27 1 -0.000039638 0.000113337 0.000074995 28 1 0.000010786 0.000046537 -0.000148135 29 1 0.000070371 0.000187329 -0.000068903 30 6 -0.000063599 0.000600872 0.000539336 31 6 -0.000407766 -0.000392017 -0.000285793 32 6 0.000124770 0.000299284 0.000121410 33 6 0.000301958 -0.000214168 0.000025611 34 6 -0.000420974 -0.000102305 -0.000170391 35 6 0.000303464 -0.000102616 -0.000266524 36 1 0.000322820 0.000125535 0.000218116 37 1 0.000129414 -0.000057566 0.000029524 38 1 -0.000060357 -0.000044921 -0.000055803 39 1 -0.000125849 0.000027870 -0.000081226 40 1 0.000110808 0.000088650 -0.000094032 41 6 0.001645321 0.001812010 0.000555962 42 6 -0.000873150 -0.000575544 0.000371370 43 6 -0.000061833 0.000012856 0.000015387 44 6 -0.000013499 0.000055259 0.000101932 45 6 -0.000090187 -0.000010127 -0.000303440 46 6 -0.000747243 -0.000627575 0.000134397 47 1 -0.000139079 -0.000102169 -0.000550088 48 1 0.000078140 0.000138195 -0.000197828 49 1 0.000168308 -0.000018694 -0.000035447 50 1 0.000133812 -0.000031279 -0.000144579 51 1 -0.000033621 0.000116355 0.000105990 ------------------------------------------------------------------- Cartesian Forces: Max 0.001812010 RMS 0.000454566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002633849 RMS 0.000288717 Search for a local minimum. Step number 21 out of a maximum of 306 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 18 19 20 21 DE= -8.53D-05 DEPred=-4.74D-05 R= 1.80D+00 TightC=F SS= 1.41D+00 RLast= 1.51D-01 DXNew= 4.2455D+00 4.5270D-01 Trust test= 1.80D+00 RLast= 1.51D-01 DXMaxT set to 2.52D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00016 0.00152 0.00569 0.00620 0.00963 Eigenvalues --- 0.01190 0.01714 0.01852 0.01920 0.02014 Eigenvalues --- 0.02155 0.02230 0.02617 0.02786 0.02821 Eigenvalues --- 0.02847 0.02851 0.02854 0.02854 0.02855 Eigenvalues --- 0.02856 0.02856 0.02856 0.02856 0.02857 Eigenvalues --- 0.02857 0.02857 0.02858 0.02858 0.02859 Eigenvalues --- 0.02862 0.02872 0.02891 0.02928 0.02994 Eigenvalues --- 0.03097 0.03485 0.03820 0.04060 0.04191 Eigenvalues --- 0.04383 0.04633 0.04951 0.05120 0.05279 Eigenvalues --- 0.05375 0.05578 0.05735 0.06203 0.06740 Eigenvalues --- 0.06857 0.06987 0.07129 0.07361 0.07562 Eigenvalues --- 0.08676 0.09184 0.10161 0.11153 0.11868 Eigenvalues --- 0.12237 0.14195 0.14468 0.15947 0.15993 Eigenvalues --- 0.15997 0.15999 0.16000 0.16000 0.16001 Eigenvalues --- 0.16005 0.16009 0.16019 0.16060 0.16077 Eigenvalues --- 0.16133 0.16163 0.16204 0.19607 0.20184 Eigenvalues --- 0.20370 0.21903 0.21982 0.22003 0.22007 Eigenvalues --- 0.22018 0.22025 0.22382 0.22937 0.23192 Eigenvalues --- 0.23444 0.24050 0.24618 0.25681 0.26349 Eigenvalues --- 0.27008 0.27905 0.28058 0.28951 0.29137 Eigenvalues --- 0.29440 0.30332 0.31898 0.31926 0.31962 Eigenvalues --- 0.31983 0.32039 0.32097 0.32148 0.32231 Eigenvalues --- 0.32296 0.32338 0.32675 0.32846 0.33239 Eigenvalues --- 0.33243 0.33246 0.33250 0.33254 0.33260 Eigenvalues --- 0.33262 0.33270 0.33421 0.33559 0.33662 Eigenvalues --- 0.33928 0.34236 0.39300 0.45939 0.50451 Eigenvalues --- 0.50578 0.50669 0.51126 0.51415 0.53758 Eigenvalues --- 0.55832 0.56217 0.56669 0.56726 0.56736 Eigenvalues --- 0.56747 0.56782 0.56796 0.56868 0.56904 Eigenvalues --- 0.57390 0.66885 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-3.75934994D-04. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -0.27408 -1.72592 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.08405431 RMS(Int)= 0.00453093 Iteration 2 RMS(Cart)= 0.00617599 RMS(Int)= 0.00059293 Iteration 3 RMS(Cart)= 0.00002922 RMS(Int)= 0.00059234 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00059234 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.64198 -0.00019 0.00051 -0.00028 -0.00024 3.64175 R2 3.36380 0.00007 0.00308 0.00207 0.00470 3.36850 R3 3.63443 0.00120 0.00079 0.00576 0.00655 3.64098 R4 3.50597 -0.00027 -0.00083 -0.00043 -0.00125 3.50472 R5 3.56791 0.00026 -0.00308 -0.00343 -0.00651 3.56140 R6 2.87978 -0.00057 -0.00090 -0.00169 -0.00200 2.87778 R7 2.06687 0.00011 -0.00032 0.00018 -0.00014 2.06672 R8 2.07010 0.00001 0.00059 0.00023 0.00081 2.07091 R9 2.94447 -0.00075 -0.00702 -0.00828 -0.01595 2.92852 R10 2.90672 0.00044 -0.00236 -0.00097 -0.00329 2.90343 R11 2.74034 -0.00079 -0.00040 -0.00105 -0.00091 2.73943 R12 2.93985 0.00002 0.00423 0.00336 0.00709 2.94694 R13 2.06334 0.00030 0.00015 0.00030 0.00046 2.06379 R14 2.07047 0.00014 0.00072 0.00087 0.00159 2.07206 R15 2.91726 0.00013 0.00363 0.00412 0.00813 2.92539 R16 2.07328 0.00005 -0.00066 -0.00059 -0.00125 2.07203 R17 2.06902 0.00005 -0.00021 -0.00022 -0.00043 2.06859 R18 2.89708 -0.00004 0.00108 0.00103 0.00284 2.89992 R19 2.07005 0.00004 -0.00012 -0.00016 -0.00028 2.06977 R20 2.07194 0.00003 -0.00089 -0.00063 -0.00152 2.07042 R21 2.07868 0.00003 0.00028 0.00025 0.00053 2.07921 R22 2.06950 0.00014 0.00033 0.00040 0.00073 2.07023 R23 2.65339 -0.00044 0.00003 -0.00119 -0.00116 2.65223 R24 2.66271 0.00050 -0.00058 0.00040 -0.00018 2.66253 R25 2.64183 0.00052 -0.00070 0.00042 -0.00028 2.64155 R26 2.04708 0.00014 0.00017 0.00038 0.00055 2.04763 R27 2.63303 -0.00032 0.00014 -0.00061 -0.00048 2.63256 R28 2.05433 0.00012 0.00012 0.00025 0.00037 2.05470 R29 2.63794 0.00037 -0.00046 0.00036 -0.00010 2.63784 R30 2.05367 0.00010 0.00004 0.00014 0.00018 2.05385 R31 2.63551 -0.00012 0.00003 -0.00052 -0.00049 2.63502 R32 2.05444 0.00012 0.00007 0.00021 0.00028 2.05473 R33 2.05249 0.00010 0.00033 0.00061 0.00094 2.05343 R34 2.64932 0.00027 0.00002 0.00067 0.00069 2.65001 R35 2.65428 0.00043 -0.00010 0.00054 0.00043 2.65471 R36 2.64080 -0.00013 -0.00072 -0.00098 -0.00170 2.63910 R37 2.04735 -0.00002 0.00020 -0.00016 0.00004 2.04739 R38 2.63442 0.00028 -0.00001 0.00029 0.00029 2.63471 R39 2.05367 0.00013 0.00006 0.00023 0.00029 2.05396 R40 2.63852 -0.00008 -0.00038 -0.00078 -0.00116 2.63736 R41 2.05379 0.00007 0.00002 0.00009 0.00012 2.05391 R42 2.63446 0.00027 0.00025 0.00057 0.00082 2.63528 R43 2.05362 0.00013 0.00005 0.00022 0.00027 2.05389 R44 2.04822 0.00038 0.00021 0.00035 0.00056 2.04878 R45 2.64977 0.00009 -0.00178 -0.00098 -0.00275 2.64701 R46 2.65179 -0.00097 0.00050 -0.00197 -0.00147 2.65032 R47 2.63751 0.00013 0.00105 0.00063 0.00168 2.63920 R48 2.05353 -0.00005 0.00007 0.00020 0.00027 2.05379 R49 2.63777 -0.00005 -0.00116 -0.00061 -0.00177 2.63600 R50 2.05417 0.00009 0.00000 0.00009 0.00010 2.05427 R51 2.63734 -0.00017 0.00117 0.00062 0.00179 2.63912 R52 2.05382 0.00010 -0.00003 0.00009 0.00006 2.05389 R53 2.63827 0.00048 -0.00197 -0.00090 -0.00287 2.63540 R54 2.05420 0.00012 0.00011 0.00020 0.00031 2.05451 R55 2.04983 -0.00057 0.00027 -0.00036 -0.00009 2.04974 A1 1.28637 -0.00038 -0.00050 -0.00020 -0.00051 1.28586 A2 1.62177 0.00030 -0.00166 -0.00375 -0.00517 1.61660 A3 1.88078 0.00024 0.00887 0.01028 0.01927 1.90005 A4 2.54875 0.00042 -0.01622 -0.01266 -0.02919 2.51956 A5 2.70373 0.00018 0.00649 0.00823 0.01452 2.71824 A6 1.76244 -0.00026 -0.00179 -0.00556 -0.00727 1.75517 A7 1.50181 0.00077 -0.00231 0.00255 0.00082 1.50263 A8 1.80344 0.00007 -0.00518 -0.00372 -0.00880 1.79463 A9 1.65077 -0.00043 0.00104 0.00030 0.00073 1.65150 A10 1.79095 -0.00063 0.00888 0.00489 0.01400 1.80495 A11 1.57345 0.00021 0.00065 0.00082 0.00151 1.57496 A12 2.01681 -0.00037 0.00646 -0.00378 0.00254 2.01935 A13 1.94076 0.00020 -0.00855 0.00018 -0.00831 1.93246 A14 2.04208 -0.00029 0.00513 0.00118 0.00629 2.04837 A15 1.98145 0.00029 -0.00324 0.00369 0.00039 1.98185 A16 1.89420 0.00001 -0.00080 -0.00168 -0.00246 1.89174 A17 2.06114 -0.00018 -0.00000 -0.00143 -0.00013 2.06101 A18 2.04629 0.00006 0.00594 0.00477 0.01180 2.05809 A19 1.69155 -0.00007 0.00087 0.00132 0.00174 1.69329 A20 1.80618 0.00016 -0.00504 -0.00469 -0.01229 1.79389 A21 1.95020 -0.00008 0.00173 0.00273 0.00482 1.95502 A22 1.90758 0.00010 -0.00329 -0.00215 -0.00493 1.90265 A23 1.85618 0.00007 -0.00130 -0.00071 -0.00772 1.84847 A24 1.91191 -0.00003 0.00929 0.00903 0.02015 1.93206 A25 1.93460 -0.00014 -0.01079 -0.01112 -0.02071 1.91389 A26 1.95778 0.00011 0.00832 0.00912 0.01888 1.97666 A27 1.93701 -0.00001 -0.00636 -0.00646 -0.01156 1.92545 A28 1.86731 -0.00001 0.00088 0.00010 0.00030 1.86761 A29 1.83610 -0.00003 0.00531 0.00430 0.00528 1.84138 A30 1.92023 0.00002 -0.00163 -0.00073 -0.00121 1.91901 A31 1.96663 -0.00004 -0.00105 -0.00172 -0.00141 1.96522 A32 1.91145 0.00004 0.00321 0.00487 0.00949 1.92094 A33 1.96591 0.00000 -0.00477 -0.00588 -0.00946 1.95645 A34 1.86387 0.00001 -0.00092 -0.00059 -0.00223 1.86164 A35 1.79414 -0.00002 0.00687 0.00724 0.01195 1.80609 A36 1.97318 0.00006 -0.00126 -0.00181 -0.00185 1.97133 A37 1.92414 -0.00005 -0.00158 -0.00115 -0.00272 1.92142 A38 1.98652 -0.00010 0.00040 -0.00148 -0.00046 1.98607 A39 1.90084 0.00010 -0.00459 -0.00262 -0.00659 1.89425 A40 1.88341 0.00001 0.00006 -0.00012 -0.00045 1.88297 A41 1.80213 -0.00021 -0.00396 -0.00365 -0.00979 1.79234 A42 1.90849 0.00005 -0.00047 0.00081 0.00039 1.90887 A43 1.94941 0.00013 0.00353 0.00200 0.00677 1.95617 A44 1.91894 0.00011 0.00246 0.00441 0.00725 1.92619 A45 1.99839 -0.00000 -0.00134 -0.00281 -0.00331 1.99508 A46 1.88477 -0.00008 -0.00023 -0.00057 -0.00118 1.88359 A47 1.72262 0.00023 -0.00046 -0.00019 -0.00061 1.72200 A48 2.15744 -0.00014 0.00051 0.00056 0.00107 2.15851 A49 2.07695 0.00036 -0.00075 -0.00061 -0.00136 2.07560 A50 2.04188 -0.00022 0.00017 -0.00032 -0.00016 2.04172 A51 2.11996 0.00021 -0.00027 0.00022 -0.00006 2.11990 A52 2.09406 0.00005 0.00086 0.00130 0.00216 2.09622 A53 2.06914 -0.00025 -0.00058 -0.00151 -0.00209 2.06705 A54 2.10230 -0.00001 0.00035 0.00020 0.00054 2.10284 A55 2.08522 -0.00003 -0.00028 -0.00050 -0.00078 2.08443 A56 2.09567 0.00005 -0.00007 0.00031 0.00024 2.09591 A57 2.08004 -0.00007 -0.00016 -0.00028 -0.00044 2.07960 A58 2.10234 0.00004 -0.00036 -0.00005 -0.00042 2.10192 A59 2.10079 0.00003 0.00052 0.00032 0.00085 2.10164 A60 2.09570 0.00001 -0.00006 -0.00009 -0.00015 2.09555 A61 2.09810 -0.00002 0.00035 0.00008 0.00043 2.09853 A62 2.08936 0.00001 -0.00029 0.00001 -0.00028 2.08908 A63 2.12594 0.00009 0.00013 0.00037 0.00049 2.12643 A64 2.09533 -0.00010 -0.00081 -0.00137 -0.00218 2.09315 A65 2.06185 0.00001 0.00066 0.00100 0.00167 2.06352 A66 2.16443 0.00047 -0.00277 -0.00005 -0.00281 2.16162 A67 2.04965 -0.00041 0.00309 0.00077 0.00385 2.05351 A68 2.06858 -0.00006 -0.00024 -0.00090 -0.00114 2.06745 A69 2.10508 0.00000 0.00034 0.00052 0.00086 2.10594 A70 2.10250 -0.00011 -0.00077 -0.00115 -0.00192 2.10058 A71 2.07556 0.00010 0.00044 0.00062 0.00106 2.07662 A72 2.10035 0.00011 -0.00005 0.00033 0.00028 2.10063 A73 2.08530 -0.00009 -0.00011 -0.00040 -0.00051 2.08479 A74 2.09752 -0.00002 0.00016 0.00007 0.00022 2.09774 A75 2.08589 -0.00003 -0.00003 -0.00044 -0.00047 2.08542 A76 2.09886 -0.00003 -0.00009 -0.00017 -0.00026 2.09860 A77 2.09841 0.00006 0.00013 0.00061 0.00073 2.09914 A78 2.09810 0.00006 0.00007 0.00042 0.00049 2.09860 A79 2.09671 0.00003 0.00018 0.00036 0.00054 2.09725 A80 2.08836 -0.00010 -0.00025 -0.00078 -0.00103 2.08734 A81 2.10812 -0.00008 -0.00010 0.00002 -0.00008 2.10804 A82 2.07506 -0.00005 0.00105 0.00016 0.00121 2.07627 A83 2.09996 0.00013 -0.00094 -0.00017 -0.00112 2.09884 A84 2.10495 -0.00263 0.00214 -0.00770 -0.00560 2.09935 A85 2.11182 0.00241 -0.00265 0.00560 0.00291 2.11473 A86 2.06613 0.00023 0.00065 0.00226 0.00290 2.06903 A87 2.10992 -0.00001 -0.00012 -0.00080 -0.00091 2.10901 A88 2.09372 -0.00010 0.00055 0.00036 0.00090 2.09462 A89 2.07953 0.00010 -0.00041 0.00046 0.00003 2.07956 A90 2.09767 -0.00014 -0.00035 -0.00088 -0.00123 2.09643 A91 2.08706 0.00022 -0.00041 0.00062 0.00021 2.08727 A92 2.09845 -0.00007 0.00075 0.00027 0.00102 2.09947 A93 2.08557 -0.00004 -0.00002 0.00045 0.00042 2.08599 A94 2.09764 0.00010 0.00060 0.00077 0.00137 2.09901 A95 2.09997 -0.00006 -0.00057 -0.00121 -0.00178 2.09819 A96 2.09861 0.00011 0.00030 0.00040 0.00070 2.09930 A97 2.09803 -0.00028 -0.00042 -0.00130 -0.00172 2.09630 A98 2.08650 0.00017 0.00011 0.00088 0.00099 2.08749 A99 2.10832 -0.00014 -0.00047 -0.00146 -0.00192 2.10640 A100 2.08608 0.00013 -0.00031 0.00006 -0.00025 2.08583 A101 2.08855 0.00001 0.00081 0.00141 0.00221 2.09077 D1 -0.08484 -0.00003 0.00257 0.00805 0.01052 -0.07432 D2 -2.18448 0.00029 -0.00544 0.00732 0.00174 -2.18274 D3 1.92958 0.00041 -0.00229 0.01246 0.01005 1.93963 D4 -2.84972 -0.00027 -0.00660 -0.00447 -0.01104 -2.86076 D5 1.33382 0.00005 -0.01462 -0.00520 -0.01982 1.31400 D6 -0.83530 0.00017 -0.01147 -0.00006 -0.01151 -0.84681 D7 1.60095 -0.00048 -0.00178 -0.00066 -0.00250 1.59845 D8 -0.49869 -0.00017 -0.00980 -0.00139 -0.01128 -0.50997 D9 -2.66782 -0.00004 -0.00665 0.00375 -0.00297 -2.67079 D10 -1.05823 -0.00042 -0.01361 -0.01455 -0.02789 -1.08612 D11 3.12532 -0.00011 -0.02162 -0.01528 -0.03667 3.08864 D12 0.95619 0.00002 -0.01847 -0.01014 -0.02836 0.92783 D13 0.09020 0.00004 -0.00276 -0.00859 -0.01122 0.07898 D14 1.13826 -0.00039 -0.01879 -0.03267 -0.05168 1.08659 D15 -1.75089 -0.00023 -0.01245 -0.02073 -0.03318 -1.78407 D16 2.75036 0.00025 -0.02113 -0.02634 -0.04779 2.70257 D17 2.25533 -0.00014 -0.01679 -0.02686 -0.04389 2.21144 D18 -0.75624 -0.00018 -0.01618 -0.02336 -0.03976 -0.79600 D19 1.27132 0.00037 -0.00257 -0.00561 -0.00799 1.26333 D20 -1.74025 0.00033 -0.00195 -0.00211 -0.00386 -1.74411 D21 -2.12500 0.00020 -0.00875 -0.01771 -0.02647 -2.15148 D22 1.14661 0.00016 -0.00813 -0.01421 -0.02235 1.12426 D23 -0.30758 -0.00055 0.00001 -0.01309 -0.01303 -0.32062 D24 2.96403 -0.00059 0.00063 -0.00959 -0.00891 2.95512 D25 1.55915 0.00035 0.03168 0.03818 0.06975 1.62891 D26 -1.61744 0.00019 0.03451 0.03214 0.06654 -1.55090 D27 2.88965 -0.00010 0.03174 0.03764 0.06929 2.95894 D28 -0.28695 -0.00026 0.03457 0.03160 0.06608 -0.22087 D29 -0.14289 -0.00008 0.03280 0.04069 0.07324 -0.06965 D30 2.96370 -0.00024 0.03563 0.03465 0.07003 3.03373 D31 -1.85128 0.00053 0.03062 0.04001 0.07107 -1.78021 D32 1.25531 0.00036 0.03345 0.03397 0.06786 1.32317 D33 -2.98347 0.00002 0.01891 0.03120 0.04981 -2.93367 D34 0.13204 0.00006 0.02478 0.03860 0.06305 0.19509 D35 2.37993 -0.00012 0.00443 0.01133 0.01600 2.39592 D36 -0.78775 -0.00008 0.01029 0.01873 0.02924 -0.75851 D37 -1.20063 0.00009 0.01085 0.01970 0.03061 -1.17003 D38 1.91488 0.00013 0.01672 0.02709 0.04385 1.95873 D39 0.62795 -0.00003 0.00701 0.01662 0.02368 0.65163 D40 -2.53972 0.00001 0.01287 0.02401 0.03692 -2.50280 D41 -1.97950 0.00027 -0.00565 -0.01305 -0.01934 -1.99884 D42 2.12367 0.00015 -0.00403 -0.00935 -0.01251 2.11115 D43 0.10073 0.00005 -0.00295 -0.00946 -0.01234 0.08839 D44 0.09823 -0.00012 0.00365 -0.01661 -0.01366 0.08458 D45 -2.08178 -0.00024 0.00527 -0.01291 -0.00684 -2.08861 D46 2.17847 -0.00034 0.00634 -0.01302 -0.00666 2.17181 D47 2.32624 -0.00010 0.00414 -0.01435 -0.01093 2.31531 D48 0.14623 -0.00022 0.00575 -0.01064 -0.00411 0.14212 D49 -1.87671 -0.00032 0.00683 -0.01076 -0.00394 -1.88064 D50 -2.62076 -0.00012 -0.07850 -0.07090 -0.14926 -2.77002 D51 1.54302 -0.00028 -0.09286 -0.08649 -0.17891 1.36411 D52 -0.51359 -0.00015 -0.09322 -0.08549 -0.17897 -0.69256 D53 -0.32692 -0.00003 -0.07494 -0.06978 -0.14440 -0.47132 D54 -2.44633 -0.00019 -0.08931 -0.08536 -0.17405 -2.62038 D55 1.78025 -0.00007 -0.08966 -0.08436 -0.17411 1.60614 D56 1.72352 0.00014 -0.08089 -0.07369 -0.15496 1.56856 D57 -0.39589 -0.00002 -0.09525 -0.08928 -0.18461 -0.58049 D58 -2.45249 0.00010 -0.09561 -0.08828 -0.18467 -2.63716 D59 2.97558 -0.00001 0.04002 0.03266 0.07217 3.04775 D60 0.93333 -0.00005 0.03944 0.02911 0.06871 1.00203 D61 -1.15180 -0.00007 0.03782 0.02804 0.06564 -1.08616 D62 0.67299 0.00005 0.03992 0.03513 0.07432 0.74732 D63 -1.36926 0.00000 0.03934 0.03159 0.07086 -1.29840 D64 2.82879 -0.00001 0.03772 0.03051 0.06780 2.89659 D65 -1.40704 0.00001 0.04218 0.03548 0.07751 -1.32953 D66 2.83389 -0.00004 0.04160 0.03194 0.07404 2.90794 D67 0.74876 -0.00005 0.03998 0.03087 0.07098 0.81975 D68 -0.11037 -0.00005 0.00333 0.01045 0.01368 -0.09669 D69 2.05371 -0.00033 0.00454 0.01068 0.01654 2.07025 D70 -2.24103 -0.00012 -0.00256 0.00525 0.00141 -2.23962 D71 -0.13696 0.00000 0.08176 0.07806 0.15936 0.02240 D72 1.92029 0.00005 0.08766 0.08582 0.17289 2.09318 D73 -2.28514 0.00005 0.08470 0.08345 0.16834 -2.11681 D74 1.95288 0.00007 0.09697 0.09384 0.19012 2.14300 D75 -2.27306 0.00012 0.10287 0.10160 0.20365 -2.06941 D76 -0.19531 0.00012 0.09991 0.09923 0.19910 0.00379 D77 -2.24258 0.00013 0.09933 0.09566 0.19516 -2.04742 D78 -0.18533 0.00017 0.10523 0.10342 0.20869 0.02336 D79 1.89242 0.00017 0.10227 0.10105 0.20414 2.09656 D80 0.55000 0.00007 -0.05710 -0.05609 -0.11321 0.43678 D81 2.69928 -0.00004 -0.05280 -0.05413 -0.10690 2.59238 D82 -1.47417 -0.00001 -0.05472 -0.05635 -0.11066 -1.58483 D83 -1.51317 0.00005 -0.05967 -0.06002 -0.11954 -1.63271 D84 0.63612 -0.00006 -0.05537 -0.05806 -0.11322 0.52289 D85 2.74585 -0.00004 -0.05729 -0.06028 -0.11699 2.62887 D86 2.69865 -0.00000 -0.05766 -0.05882 -0.11705 2.58160 D87 -1.43525 -0.00011 -0.05336 -0.05686 -0.11073 -1.54599 D88 0.67448 -0.00009 -0.05528 -0.05908 -0.11450 0.55998 D89 -0.76320 0.00007 0.01104 0.01358 0.02600 -0.73720 D90 1.27166 0.00006 0.00953 0.01456 0.02449 1.29616 D91 -2.88631 0.00005 0.01014 0.01517 0.02611 -2.86020 D92 -2.90354 0.00007 0.00778 0.01176 0.02045 -2.88308 D93 -0.86868 0.00006 0.00626 0.01275 0.01895 -0.84973 D94 1.25653 0.00005 0.00688 0.01336 0.02057 1.27711 D95 1.27762 0.00005 0.01072 0.01476 0.02599 1.30361 D96 -2.97071 0.00004 0.00920 0.01574 0.02449 -2.94622 D97 -0.84550 0.00003 0.00982 0.01635 0.02611 -0.81939 D98 -3.03299 -0.00011 0.00321 0.00414 0.00735 -3.02564 D99 0.10017 -0.00009 0.00460 0.00476 0.00935 0.10952 D100 -0.01900 -0.00003 0.00254 0.00067 0.00321 -0.01579 D101 3.11416 -0.00001 0.00392 0.00129 0.00522 3.11938 D102 3.05702 0.00005 -0.00545 -0.00598 -0.01143 3.04559 D103 -0.09694 0.00011 -0.00768 -0.00614 -0.01381 -0.11076 D104 0.03690 0.00002 -0.00491 -0.00277 -0.00768 0.02922 D105 -3.11706 0.00007 -0.00713 -0.00293 -0.01006 -3.12713 D106 -0.00608 0.00002 0.00154 0.00161 0.00315 -0.00293 D107 3.13369 0.00004 0.00108 0.00206 0.00314 3.13684 D108 -3.13936 0.00000 0.00017 0.00099 0.00115 -3.13820 D109 0.00042 0.00002 -0.00029 0.00144 0.00115 0.00157 D110 0.01430 0.00001 -0.00337 -0.00182 -0.00519 0.00911 D111 -3.13377 -0.00005 -0.00328 -0.00375 -0.00703 -3.14080 D112 -3.12547 -0.00001 -0.00291 -0.00228 -0.00518 -3.13065 D113 0.00965 -0.00007 -0.00282 -0.00420 -0.00702 0.00263 D114 0.00322 -0.00003 0.00104 -0.00025 0.00080 0.00401 D115 3.13696 -0.00005 0.00171 -0.00010 0.00162 3.13858 D116 -3.13191 0.00004 0.00096 0.00168 0.00264 -3.12927 D117 0.00184 0.00002 0.00163 0.00183 0.00346 0.00530 D118 -0.02968 0.00001 0.00320 0.00261 0.00581 -0.02387 D119 3.12406 -0.00005 0.00539 0.00278 0.00818 3.13223 D120 3.11972 0.00003 0.00253 0.00246 0.00499 3.12471 D121 -0.00973 -0.00002 0.00473 0.00263 0.00736 -0.00237 D122 3.13002 -0.00016 0.00320 -0.00377 -0.00057 3.12945 D123 -0.00100 -0.00004 0.00224 -0.00228 -0.00004 -0.00103 D124 0.02379 0.00001 0.00027 0.00230 0.00257 0.02635 D125 -3.10723 0.00013 -0.00068 0.00379 0.00310 -3.10413 D126 -3.12621 0.00011 -0.00224 0.00319 0.00095 -3.12525 D127 0.00508 0.00016 -0.00130 0.00395 0.00265 0.00773 D128 -0.01763 -0.00003 0.00037 -0.00249 -0.00212 -0.01975 D129 3.11365 0.00002 0.00131 -0.00173 -0.00042 3.11323 D130 -0.01228 0.00002 -0.00050 -0.00067 -0.00116 -0.01344 D131 3.13499 0.00006 -0.00019 0.00092 0.00073 3.13571 D132 3.11890 -0.00010 0.00043 -0.00215 -0.00171 3.11719 D133 -0.01702 -0.00005 0.00074 -0.00056 0.00018 -0.01684 D134 -0.00589 -0.00002 0.00008 -0.00084 -0.00076 -0.00665 D135 -3.14037 0.00001 -0.00074 -0.00022 -0.00096 -3.14133 D136 3.12999 -0.00007 -0.00023 -0.00243 -0.00266 3.12733 D137 -0.00449 -0.00003 -0.00105 -0.00182 -0.00287 -0.00735 D138 0.01205 -0.00000 0.00055 0.00064 0.00120 0.01324 D139 -3.12655 -0.00000 0.00007 0.00096 0.00103 -3.12552 D140 -3.13666 -0.00004 0.00137 0.00003 0.00139 -3.13526 D141 0.00793 -0.00004 0.00089 0.00034 0.00123 0.00917 D142 -0.00014 0.00003 -0.00078 0.00105 0.00027 0.00013 D143 -3.13128 -0.00002 -0.00175 0.00028 -0.00146 -3.13274 D144 3.13847 0.00003 -0.00030 0.00074 0.00043 3.13890 D145 0.00733 -0.00002 -0.00127 -0.00003 -0.00130 0.00603 D146 3.12524 0.00015 0.00686 0.00973 0.01657 -3.14138 D147 -0.02282 0.00011 0.01060 0.01314 0.02372 0.00091 D148 0.00905 0.00008 0.00120 0.00247 0.00366 0.01272 D149 -3.13900 0.00003 0.00494 0.00588 0.01082 -3.12818 D150 -3.10980 -0.00003 -0.00644 -0.00764 -0.01411 -3.12390 D151 0.05532 -0.00001 -0.00829 -0.00814 -0.01646 0.03885 D152 0.00628 -0.00003 -0.00068 -0.00055 -0.00121 0.00507 D153 -3.11179 -0.00001 -0.00253 -0.00105 -0.00357 -3.11536 D154 -0.01757 -0.00006 -0.00045 -0.00159 -0.00203 -0.01961 D155 3.12779 -0.00010 0.00027 -0.00214 -0.00186 3.12593 D156 3.13043 -0.00001 -0.00416 -0.00497 -0.00913 3.12130 D157 -0.00739 -0.00006 -0.00344 -0.00552 -0.00896 -0.01635 D158 0.01054 -0.00002 -0.00085 -0.00123 -0.00207 0.00847 D159 -3.13368 -0.00005 0.00024 -0.00128 -0.00104 -3.13472 D160 -3.13485 0.00003 -0.00157 -0.00067 -0.00224 -3.13709 D161 0.00411 -0.00000 -0.00048 -0.00073 -0.00121 0.00290 D162 0.00468 0.00006 0.00137 0.00314 0.00451 0.00919 D163 3.13503 0.00003 -0.00003 0.00101 0.00098 3.13601 D164 -3.13428 0.00009 0.00028 0.00319 0.00347 -3.13080 D165 -0.00393 0.00006 -0.00112 0.00107 -0.00005 -0.00399 D166 -0.01320 -0.00004 -0.00060 -0.00225 -0.00286 -0.01606 D167 3.10484 -0.00006 0.00124 -0.00176 -0.00054 3.10431 D168 3.13957 -0.00000 0.00079 -0.00013 0.00066 3.14023 D169 -0.02557 -0.00002 0.00263 0.00036 0.00299 -0.02259 Item Value Threshold Converged? Maximum Force 0.002634 0.000450 NO RMS Force 0.000289 0.000300 YES Maximum Displacement 0.567200 0.001800 NO RMS Displacement 0.084069 0.001200 NO Predicted change in Energy=-3.004447D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C24H25OP Framework group C1[X(C24H25OP)] Deg. of freedom 147 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 0.005338 0.006451 -0.249248 2 6 0 -0.956348 -0.339859 -1.882973 3 6 0 -2.234548 0.195467 -1.251527 4 6 0 -3.406171 -0.793316 -1.025271 5 6 0 -4.689969 0.084385 -0.909545 6 6 0 -4.212643 1.543747 -1.106735 7 6 0 -2.924280 1.391097 -1.926323 8 1 0 -3.162237 1.134098 -2.969357 9 1 0 -2.287418 2.282435 -1.935628 10 1 0 -4.966874 2.179057 -1.583332 11 1 0 -3.958936 1.990703 -0.139137 12 1 0 -5.401874 -0.188241 -1.697653 13 1 0 -5.209357 -0.053675 0.044097 14 1 0 -3.225128 -1.410939 -0.142959 15 1 0 -3.485688 -1.473212 -1.881834 16 8 0 -1.644652 0.634038 -0.002066 17 1 0 -0.959668 -1.380314 -2.219930 18 1 0 -0.574910 0.286127 -2.697588 19 6 0 1.716955 -0.139204 -1.121837 20 6 0 2.712374 0.847773 -1.052318 21 6 0 3.882252 0.758874 -1.812228 22 6 0 4.091841 -0.324280 -2.662844 23 6 0 3.113306 -1.315433 -2.755470 24 6 0 1.941715 -1.212611 -2.006386 25 1 0 1.196140 -1.996533 -2.108085 26 1 0 3.257370 -2.167077 -3.415925 27 1 0 5.002090 -0.392901 -3.252744 28 1 0 4.629823 1.544719 -1.736015 29 1 0 2.582244 1.706213 -0.404056 30 6 0 -0.046864 -1.514192 0.811188 31 6 0 0.947725 -2.502777 0.808723 32 6 0 0.847783 -3.615666 1.646484 33 6 0 -0.237562 -3.751619 2.511018 34 6 0 -1.221367 -2.762121 2.539363 35 6 0 -1.127410 -1.654002 1.697962 36 1 0 -1.887239 -0.881141 1.725608 37 1 0 -2.064417 -2.849540 3.219739 38 1 0 -0.313328 -4.618396 3.162380 39 1 0 1.627310 -4.372787 1.624545 40 1 0 1.812018 -2.408272 0.162278 41 6 0 0.558431 1.354379 0.946137 42 6 0 1.505875 1.072979 1.938724 43 6 0 1.923790 2.062991 2.830759 44 6 0 1.415791 3.357985 2.727339 45 6 0 0.480398 3.652830 1.733108 46 6 0 0.048489 2.657806 0.856597 47 1 0 -0.703925 2.887007 0.109695 48 1 0 0.074267 4.657650 1.647088 49 1 0 1.744164 4.131848 3.416248 50 1 0 2.649262 1.818605 3.602568 51 1 0 1.926093 0.074115 2.021591 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2135755 0.1703222 0.1593586 Standard basis: 6-31G(d) (6D, 7F) There are 444 symmetry adapted cartesian basis functions of A symmetry. There are 444 symmetry adapted basis functions of A symmetry. 444 basis functions, 852 primitive gaussians, 444 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2522.4603142245 Hartrees. NAtoms= 51 NActive= 51 NUniq= 51 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= 444 RedAO= T EigKep= 4.75D-04 NBF= 444 NBsUse= 444 1.00D-06 EigRej= -1.00D+00 NBFU= 444 Initial guess from the checkpoint file: "/scratch/webmo-5066/610391/Gau-1195.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999817 -0.002939 0.009764 -0.016171 Ang= -2.19 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1346.14091698 A.U. after 12 cycles NFock= 12 Conv=0.65D-08 -V/T= 2.0083 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 0.000356845 0.000281339 -0.000115514 2 6 0.001785808 0.003011895 -0.000965518 3 6 -0.000327336 -0.000752794 -0.000874062 4 6 0.000883602 0.000311161 0.000100133 5 6 -0.000987170 -0.000444813 0.000503125 6 6 -0.000055839 0.000340591 -0.000393466 7 6 0.000130151 0.000360534 0.000869480 8 1 0.000101193 0.000162327 -0.000212514 9 1 0.000120578 -0.000089218 -0.000207141 10 1 -0.000217346 0.000144430 0.000192745 11 1 0.000316984 -0.000112973 0.000140425 12 1 0.000126159 -0.000335507 -0.000022174 13 1 -0.000105251 0.000139369 -0.000505199 14 1 0.000114825 -0.000319394 -0.000060031 15 1 -0.000112129 0.000172739 -0.000004452 16 8 -0.001032610 -0.002127601 0.002264424 17 1 0.000059558 -0.000795410 -0.000684777 18 1 -0.000519397 -0.000402227 0.000563398 19 6 -0.000582635 -0.000277796 -0.000356187 20 6 0.000393819 -0.000581149 0.000387176 21 6 -0.000613064 0.000697150 0.000058922 22 6 0.000171011 0.000488586 -0.000391676 23 6 -0.000032795 -0.000505810 0.000376692 24 6 -0.000460502 -0.000043391 0.000106183 25 1 0.000026207 0.000143687 0.000231621 26 1 -0.000085016 0.000026205 -0.000040120 27 1 -0.000106081 -0.000082678 -0.000038466 28 1 -0.000016934 0.000047470 0.000020776 29 1 0.000151686 0.000000552 0.000124867 30 6 0.000488042 0.000129403 0.000714830 31 6 -0.000319208 0.000322441 -0.000329407 32 6 -0.000135523 -0.000073702 -0.000315132 33 6 -0.000036541 -0.000306729 -0.000019511 34 6 -0.000047178 0.000025559 -0.000043036 35 6 0.000492077 -0.000373824 -0.000074459 36 1 -0.000057547 0.000357197 -0.000033638 37 1 0.000019942 -0.000030844 0.000044203 38 1 -0.000005424 -0.000012610 -0.000073458 39 1 -0.000028875 -0.000022849 -0.000008172 40 1 0.000016830 -0.000143032 0.000054676 41 6 0.000944324 0.001056777 0.001062207 42 6 -0.000870771 -0.000049455 -0.001155130 43 6 -0.000807572 -0.000478897 0.000335922 44 6 0.000684898 0.000509787 0.000671452 45 6 0.000584319 0.000293393 -0.001639002 46 6 -0.000811308 -0.000314218 0.000731371 47 1 -0.000054058 -0.000204683 -0.000811286 48 1 -0.000065374 0.000143125 -0.000120991 49 1 0.000050524 -0.000062951 -0.000091632 50 1 0.000142952 0.000017188 -0.000093578 51 1 0.000331149 -0.000238350 0.000125102 ------------------------------------------------------------------- Cartesian Forces: Max 0.003011895 RMS 0.000570272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002866318 RMS 0.000376106 Search for a local minimum. Step number 22 out of a maximum of 306 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 21 22 DE= -3.30D-04 DEPred=-3.00D-04 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 9.09D-01 DXNew= 4.2455D+00 2.7277D+00 Trust test= 1.10D+00 RLast= 9.09D-01 DXMaxT set to 2.73D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00025 0.00112 0.00606 0.00633 0.00970 Eigenvalues --- 0.01169 0.01713 0.01900 0.01916 0.02040 Eigenvalues --- 0.02159 0.02258 0.02621 0.02777 0.02819 Eigenvalues --- 0.02847 0.02851 0.02853 0.02854 0.02855 Eigenvalues --- 0.02856 0.02856 0.02856 0.02856 0.02857 Eigenvalues --- 0.02857 0.02858 0.02858 0.02858 0.02860 Eigenvalues --- 0.02862 0.02868 0.02889 0.02937 0.02993 Eigenvalues --- 0.03100 0.03528 0.03792 0.04042 0.04189 Eigenvalues --- 0.04350 0.04658 0.04928 0.05171 0.05311 Eigenvalues --- 0.05393 0.05571 0.05725 0.06140 0.06776 Eigenvalues --- 0.06841 0.06925 0.07174 0.07305 0.07535 Eigenvalues --- 0.08673 0.09223 0.10254 0.11181 0.11859 Eigenvalues --- 0.12302 0.14183 0.14482 0.15950 0.15981 Eigenvalues --- 0.15994 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16010 0.16020 0.16061 0.16075 Eigenvalues --- 0.16133 0.16180 0.16219 0.19652 0.19984 Eigenvalues --- 0.20564 0.21904 0.21985 0.21995 0.22006 Eigenvalues --- 0.22020 0.22025 0.22402 0.22899 0.23149 Eigenvalues --- 0.23445 0.24035 0.24578 0.25642 0.26548 Eigenvalues --- 0.26996 0.27858 0.28050 0.28913 0.29116 Eigenvalues --- 0.29619 0.30301 0.31895 0.31926 0.31961 Eigenvalues --- 0.31983 0.32050 0.32075 0.32100 0.32187 Eigenvalues --- 0.32297 0.32348 0.32673 0.32835 0.33239 Eigenvalues --- 0.33243 0.33246 0.33250 0.33254 0.33259 Eigenvalues --- 0.33262 0.33270 0.33396 0.33534 0.33653 Eigenvalues --- 0.33901 0.34284 0.39285 0.44562 0.50442 Eigenvalues --- 0.50573 0.50676 0.51126 0.51397 0.53799 Eigenvalues --- 0.55832 0.56218 0.56667 0.56685 0.56733 Eigenvalues --- 0.56741 0.56764 0.56789 0.56874 0.56901 Eigenvalues --- 0.57331 0.68513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-3.30516614D-04. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.28258 3.00000 -0.79653 -1.48605 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.03759759 RMS(Int)= 0.00058565 Iteration 2 RMS(Cart)= 0.00080276 RMS(Int)= 0.00029303 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00029303 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.64175 -0.00101 0.00088 -0.00079 -0.00010 3.64165 R2 3.36850 0.00081 -0.00057 0.00078 0.00002 3.36852 R3 3.64098 0.00080 -0.00368 0.00675 0.00307 3.64405 R4 3.50472 0.00002 -0.00001 -0.00065 -0.00067 3.50405 R5 3.56140 0.00108 0.00165 -0.00311 -0.00147 3.55994 R6 2.87778 -0.00041 0.00038 -0.00179 -0.00116 2.87662 R7 2.06672 0.00012 -0.00015 0.00045 0.00030 2.06702 R8 2.07091 -0.00015 -0.00003 0.00001 -0.00001 2.07090 R9 2.92852 -0.00004 0.00385 -0.00982 -0.00624 2.92227 R10 2.90343 0.00055 0.00020 0.00072 0.00098 2.90441 R11 2.73943 -0.00073 0.00015 -0.00136 -0.00099 2.73844 R12 2.94694 -0.00082 -0.00086 0.00102 -0.00011 2.94683 R13 2.06379 0.00025 -0.00003 0.00101 0.00098 2.06477 R14 2.07206 0.00005 -0.00036 0.00112 0.00076 2.07281 R15 2.92539 0.00052 -0.00208 0.00510 0.00316 2.92855 R16 2.07203 0.00003 0.00024 -0.00056 -0.00032 2.07171 R17 2.06859 0.00005 0.00011 -0.00009 0.00001 2.06860 R18 2.89992 0.00002 -0.00085 0.00214 0.00164 2.90156 R19 2.06977 0.00002 0.00009 -0.00009 0.00000 2.06977 R20 2.07042 0.00001 0.00017 -0.00077 -0.00060 2.06982 R21 2.07921 -0.00020 -0.00011 -0.00008 -0.00018 2.07902 R22 2.07023 0.00003 -0.00016 0.00051 0.00035 2.07058 R23 2.65223 -0.00018 0.00074 -0.00183 -0.00109 2.65114 R24 2.66253 0.00063 -0.00047 0.00050 0.00004 2.66257 R25 2.64155 0.00088 -0.00043 0.00072 0.00028 2.64183 R26 2.04763 0.00006 -0.00015 0.00078 0.00063 2.04826 R27 2.63256 -0.00010 0.00045 -0.00088 -0.00043 2.63213 R28 2.05470 0.00003 -0.00011 0.00031 0.00020 2.05490 R29 2.63784 0.00056 -0.00032 0.00069 0.00037 2.63821 R30 2.05385 0.00003 -0.00006 0.00019 0.00012 2.05397 R31 2.63502 0.00008 0.00036 -0.00079 -0.00043 2.63459 R32 2.05473 0.00004 -0.00010 0.00027 0.00018 2.05490 R33 2.05343 0.00002 -0.00027 0.00085 0.00057 2.05400 R34 2.65001 0.00051 -0.00041 0.00085 0.00044 2.65045 R35 2.65471 0.00025 -0.00036 0.00053 0.00017 2.65488 R36 2.63910 0.00040 0.00041 -0.00131 -0.00090 2.63820 R37 2.04739 -0.00012 0.00021 0.00006 0.00027 2.04766 R38 2.63471 0.00026 -0.00015 0.00040 0.00025 2.63496 R39 2.05396 0.00003 -0.00011 0.00031 0.00019 2.05416 R40 2.63736 0.00021 0.00040 -0.00106 -0.00066 2.63670 R41 2.05391 0.00004 -0.00005 0.00013 0.00008 2.05399 R42 2.63528 0.00018 -0.00027 0.00073 0.00046 2.63574 R43 2.05389 0.00003 -0.00011 0.00030 0.00019 2.05407 R44 2.04878 0.00000 -0.00008 0.00021 0.00013 2.04891 R45 2.64701 0.00110 0.00020 -0.00057 -0.00036 2.64665 R46 2.65032 -0.00013 0.00135 -0.00309 -0.00174 2.64859 R47 2.63920 -0.00035 -0.00011 0.00032 0.00021 2.63940 R48 2.05379 -0.00017 -0.00019 -0.00006 -0.00024 2.05355 R49 2.63600 0.00050 0.00008 -0.00043 -0.00035 2.63564 R50 2.05427 0.00003 -0.00004 0.00013 0.00009 2.05436 R51 2.63912 -0.00070 -0.00012 0.00025 0.00013 2.63925 R52 2.05389 0.00007 -0.00005 0.00015 0.00010 2.05399 R53 2.63540 0.00153 0.00011 -0.00050 -0.00040 2.63500 R54 2.05451 0.00001 -0.00008 0.00026 0.00018 2.05469 R55 2.04974 -0.00080 0.00024 -0.00070 -0.00045 2.04929 A1 1.28586 -0.00033 -0.00016 -0.00012 -0.00022 1.28564 A2 1.61660 0.00023 0.00149 -0.00605 -0.00449 1.61212 A3 1.90005 0.00029 -0.00501 0.00966 0.00469 1.90474 A4 2.51956 0.00087 0.00498 -0.01051 -0.00565 2.51392 A5 2.71824 0.00030 -0.00428 0.00775 0.00337 2.72161 A6 1.75517 -0.00060 0.00367 -0.00541 -0.00172 1.75345 A7 1.50263 0.00115 -0.00239 0.00653 0.00439 1.50702 A8 1.79463 0.00027 0.00111 -0.00437 -0.00321 1.79142 A9 1.65150 -0.00053 0.00051 -0.00009 0.00019 1.65169 A10 1.80495 -0.00109 -0.00109 0.00465 0.00365 1.80860 A11 1.57496 0.00050 -0.00037 0.00082 0.00048 1.57544 A12 2.01935 -0.00072 0.00373 -0.01026 -0.00662 2.01274 A13 1.93246 0.00039 -0.00196 0.00546 0.00351 1.93597 A14 2.04837 -0.00063 0.00052 -0.00147 -0.00100 2.04738 A15 1.98185 0.00041 -0.00300 0.00789 0.00484 1.98668 A16 1.89174 0.00012 0.00080 -0.00167 -0.00081 1.89093 A17 2.06101 0.00004 0.00001 -0.00083 -0.00020 2.06082 A18 2.05809 0.00002 -0.00244 0.00481 0.00291 2.06100 A19 1.69329 -0.00015 -0.00032 0.00105 0.00051 1.69380 A20 1.79389 -0.00007 0.00385 -0.00527 -0.00264 1.79125 A21 1.95502 -0.00019 -0.00189 0.00131 -0.00043 1.95460 A22 1.90265 0.00037 0.00026 -0.00045 0.00003 1.90268 A23 1.84847 0.00033 0.00446 -0.00288 -0.00121 1.84726 A24 1.93206 -0.00008 -0.00486 0.01075 0.00678 1.93884 A25 1.91389 -0.00011 0.00341 -0.01142 -0.00740 1.90649 A26 1.97666 -0.00014 -0.00508 0.00813 0.00377 1.98043 A27 1.92545 -0.00011 0.00175 -0.00532 -0.00297 1.92248 A28 1.86761 0.00009 0.00081 0.00007 0.00055 1.86816 A29 1.84138 -0.00007 0.00182 0.00143 0.00103 1.84241 A30 1.91901 0.00003 -0.00087 0.00049 0.00022 1.91924 A31 1.96522 -0.00008 -0.00022 -0.00250 -0.00203 1.96319 A32 1.92094 0.00011 -0.00341 0.00737 0.00468 1.92562 A33 1.95645 -0.00002 0.00176 -0.00588 -0.00350 1.95295 A34 1.86164 0.00003 0.00074 -0.00056 -0.00020 1.86144 A35 1.80609 0.00006 -0.00110 0.00836 0.00605 1.81214 A36 1.97133 0.00009 -0.00004 -0.00092 -0.00033 1.97101 A37 1.92142 -0.00014 0.00018 -0.00250 -0.00226 1.91916 A38 1.98607 -0.00016 0.00059 -0.00197 -0.00104 1.98502 A39 1.89425 0.00015 0.00001 -0.00217 -0.00180 1.89245 A40 1.88297 0.00000 0.00035 -0.00078 -0.00065 1.88231 A41 1.79234 -0.00021 0.00336 -0.00190 0.00039 1.79273 A42 1.90887 0.00008 -0.00079 0.00009 -0.00068 1.90820 A43 1.95617 0.00008 -0.00131 0.00269 0.00199 1.95816 A44 1.92619 0.00004 -0.00269 0.00370 0.00118 1.92738 A45 1.99508 0.00005 0.00083 -0.00287 -0.00162 1.99346 A46 1.88359 -0.00003 0.00051 -0.00148 -0.00115 1.88244 A47 1.72200 -0.00004 0.00023 0.00022 0.00049 1.72249 A48 2.15851 -0.00013 -0.00055 -0.00125 -0.00180 2.15672 A49 2.07560 0.00028 0.00035 0.00023 0.00058 2.07617 A50 2.04172 -0.00016 0.00039 0.00017 0.00056 2.04227 A51 2.11990 0.00019 -0.00026 0.00015 -0.00011 2.11979 A52 2.09622 -0.00021 -0.00059 0.00132 0.00073 2.09696 A53 2.06705 0.00002 0.00085 -0.00147 -0.00062 2.06643 A54 2.10284 -0.00012 -0.00006 -0.00002 -0.00009 2.10275 A55 2.08443 0.00010 0.00026 -0.00051 -0.00026 2.08418 A56 2.09591 0.00003 -0.00019 0.00054 0.00035 2.09625 A57 2.07960 0.00001 0.00016 -0.00017 -0.00001 2.07959 A58 2.10192 0.00008 -0.00007 -0.00003 -0.00010 2.10182 A59 2.10164 -0.00008 -0.00009 0.00018 0.00010 2.10174 A60 2.09555 0.00002 0.00007 0.00002 0.00008 2.09563 A61 2.09853 -0.00009 0.00003 -0.00006 -0.00003 2.09851 A62 2.08908 0.00006 -0.00010 0.00005 -0.00005 2.08903 A63 2.12643 0.00006 -0.00029 -0.00009 -0.00039 2.12604 A64 2.09315 0.00005 0.00061 -0.00137 -0.00076 2.09239 A65 2.06352 -0.00011 -0.00032 0.00146 0.00114 2.06467 A66 2.16162 0.00055 -0.00092 -0.00088 -0.00179 2.15983 A67 2.05351 -0.00051 0.00053 0.00176 0.00229 2.05579 A68 2.06745 -0.00005 0.00054 -0.00115 -0.00061 2.06684 A69 2.10594 -0.00007 -0.00023 0.00077 0.00053 2.10647 A70 2.10058 0.00010 0.00046 -0.00161 -0.00115 2.09943 A71 2.07662 -0.00003 -0.00021 0.00083 0.00062 2.07723 A72 2.10063 0.00003 -0.00024 0.00034 0.00010 2.10072 A73 2.08479 0.00000 0.00022 -0.00044 -0.00022 2.08457 A74 2.09774 -0.00003 0.00002 0.00009 0.00012 2.09786 A75 2.08542 -0.00003 0.00028 -0.00061 -0.00032 2.08509 A76 2.09860 0.00001 0.00006 -0.00024 -0.00018 2.09842 A77 2.09914 0.00003 -0.00034 0.00084 0.00050 2.09965 A78 2.09860 0.00009 -0.00023 0.00065 0.00041 2.09901 A79 2.09725 -0.00003 -0.00016 0.00042 0.00026 2.09751 A80 2.08734 -0.00006 0.00040 -0.00107 -0.00067 2.08666 A81 2.10804 0.00003 -0.00008 -0.00005 -0.00012 2.10792 A82 2.07627 -0.00037 0.00031 0.00017 0.00049 2.07675 A83 2.09884 0.00034 -0.00023 -0.00013 -0.00036 2.09848 A84 2.09935 -0.00241 0.00542 -0.01141 -0.00601 2.09334 A85 2.11473 0.00287 -0.00410 0.00897 0.00485 2.11958 A86 2.06903 -0.00046 -0.00132 0.00256 0.00123 2.07026 A87 2.10901 0.00027 0.00050 -0.00083 -0.00033 2.10868 A88 2.09462 -0.00025 0.00001 0.00046 0.00046 2.09508 A89 2.07956 -0.00001 -0.00050 0.00037 -0.00014 2.07943 A90 2.09643 0.00010 0.00048 -0.00111 -0.00063 2.09580 A91 2.08727 0.00011 -0.00046 0.00100 0.00054 2.08781 A92 2.09947 -0.00021 -0.00002 0.00011 0.00009 2.09956 A93 2.08599 0.00000 -0.00030 0.00050 0.00019 2.08618 A94 2.09901 -0.00005 -0.00031 0.00089 0.00058 2.09959 A95 2.09819 0.00005 0.00061 -0.00139 -0.00078 2.09741 A96 2.09930 0.00004 -0.00017 0.00052 0.00035 2.09965 A97 2.09630 -0.00015 0.00066 -0.00162 -0.00096 2.09534 A98 2.08749 0.00011 -0.00047 0.00108 0.00061 2.08809 A99 2.10640 0.00005 0.00085 -0.00169 -0.00084 2.10556 A100 2.08583 0.00015 -0.00020 -0.00019 -0.00039 2.08544 A101 2.09077 -0.00019 -0.00064 0.00189 0.00125 2.09201 D1 -0.07432 -0.00010 -0.00337 0.01030 0.00689 -0.06743 D2 -2.18274 0.00055 -0.00477 0.01451 0.00968 -2.17306 D3 1.93963 0.00063 -0.00717 0.02021 0.01300 1.95263 D4 -2.86076 -0.00053 0.00296 -0.00368 -0.00072 -2.86148 D5 1.31400 0.00012 0.00156 0.00054 0.00207 1.31607 D6 -0.84681 0.00020 -0.00084 0.00623 0.00539 -0.84142 D7 1.59845 -0.00094 0.00188 0.00187 0.00372 1.60218 D8 -0.50997 -0.00028 0.00048 0.00609 0.00651 -0.50346 D9 -2.67079 -0.00021 -0.00192 0.01178 0.00984 -2.66095 D10 -1.08612 -0.00084 0.00729 -0.01602 -0.00862 -1.09474 D11 3.08864 -0.00019 0.00589 -0.01181 -0.00583 3.08281 D12 0.92783 -0.00011 0.00348 -0.00612 -0.00250 0.92532 D13 0.07898 0.00012 0.00359 -0.01095 -0.00732 0.07166 D14 1.08659 -0.00066 0.01548 -0.04297 -0.02756 1.05903 D15 -1.78407 -0.00030 0.00977 -0.02241 -0.01264 -1.79671 D16 2.70257 0.00059 0.01142 -0.02843 -0.01716 2.68541 D17 2.21144 -0.00026 0.01109 -0.04470 -0.03370 2.17775 D18 -0.79600 -0.00013 0.00932 -0.03709 -0.02786 -0.82387 D19 1.26333 0.00055 0.00056 -0.01611 -0.01549 1.24784 D20 -1.74411 0.00068 -0.00121 -0.00850 -0.00966 -1.75377 D21 -2.15148 0.00014 0.00644 -0.03686 -0.03042 -2.18190 D22 1.12426 0.00027 0.00466 -0.02925 -0.02459 1.09967 D23 -0.32062 -0.00109 0.00562 -0.03270 -0.02706 -0.34767 D24 2.95512 -0.00097 0.00384 -0.02509 -0.02122 2.93390 D25 1.62891 0.00030 -0.01346 0.05761 0.04407 1.67297 D26 -1.55090 0.00006 -0.00857 0.04933 0.04067 -1.51023 D27 2.95894 -0.00020 -0.01303 0.05687 0.04380 3.00274 D28 -0.22087 -0.00045 -0.00815 0.04858 0.04040 -0.18047 D29 -0.06965 -0.00012 -0.01421 0.06321 0.04890 -0.02075 D30 3.03373 -0.00037 -0.00932 0.05492 0.04551 3.07923 D31 -1.78021 0.00066 -0.01484 0.06326 0.04863 -1.73158 D32 1.32317 0.00041 -0.00996 0.05498 0.04523 1.36841 D33 -2.93367 0.00004 -0.01215 0.05243 0.04015 -2.89352 D34 0.19509 0.00002 -0.01475 0.06275 0.04786 0.24295 D35 2.39592 -0.00037 -0.00297 0.02991 0.02704 2.42296 D36 -0.75851 -0.00039 -0.00557 0.04023 0.03475 -0.72376 D37 -1.17003 -0.00002 -0.00736 0.03798 0.03064 -1.13939 D38 1.95873 -0.00004 -0.00996 0.04830 0.03835 1.99708 D39 0.65163 -0.00004 -0.00625 0.03410 0.02788 0.67951 D40 -2.50280 -0.00006 -0.00885 0.04441 0.03559 -2.46721 D41 -1.99884 0.00046 0.00651 -0.01413 -0.00791 -2.00675 D42 2.11115 0.00052 0.00311 -0.01016 -0.00665 2.10450 D43 0.08839 0.00016 0.00399 -0.01219 -0.00817 0.08022 D44 0.08458 -0.00027 0.01071 -0.02602 -0.01562 0.06896 D45 -2.08861 -0.00021 0.00731 -0.02205 -0.01436 -2.10297 D46 2.17181 -0.00057 0.00818 -0.02408 -0.01588 2.15593 D47 2.31531 -0.00028 0.00943 -0.02205 -0.01296 2.30235 D48 0.14212 -0.00023 0.00604 -0.01808 -0.01169 0.13042 D49 -1.88064 -0.00059 0.00691 -0.02011 -0.01321 -1.89386 D50 -2.77002 0.00001 0.02699 -0.06560 -0.03853 -2.80855 D51 1.36411 0.00001 0.03340 -0.07999 -0.04637 1.31774 D52 -0.69256 0.00001 0.03312 -0.07953 -0.04654 -0.73910 D53 -0.47132 -0.00000 0.02718 -0.06447 -0.03710 -0.50842 D54 -2.62038 -0.00001 0.03360 -0.07885 -0.04494 -2.66532 D55 1.60614 0.00000 0.03332 -0.07839 -0.04511 1.56102 D56 1.56856 0.00031 0.02878 -0.06739 -0.03875 1.52981 D57 -0.58049 0.00030 0.03520 -0.08177 -0.04660 -0.62709 D58 -2.63716 0.00031 0.03492 -0.08131 -0.04677 -2.68393 D59 3.04775 -0.00012 -0.01209 0.02086 0.00852 3.05627 D60 1.00203 -0.00009 -0.01038 0.01756 0.00726 1.00929 D61 -1.08616 -0.00016 -0.00965 0.01764 0.00789 -1.07827 D62 0.74732 -0.00012 -0.01375 0.02307 0.00894 0.75626 D63 -1.29840 -0.00009 -0.01204 0.01977 0.00768 -1.29072 D64 2.89659 -0.00016 -0.01131 0.01985 0.00831 2.90490 D65 -1.32953 -0.00004 -0.01363 0.02451 0.01079 -1.31874 D66 2.90794 -0.00001 -0.01192 0.02120 0.00952 2.91746 D67 0.81975 -0.00008 -0.01120 0.02129 0.01015 0.82990 D68 -0.09669 -0.00012 -0.00440 0.01338 0.00894 -0.08775 D69 2.07025 -0.00023 -0.00538 0.01357 0.00882 2.07907 D70 -2.23962 -0.00021 -0.00162 0.00765 0.00542 -2.23420 D71 0.02240 0.00004 -0.02984 0.08062 0.05056 0.07296 D72 2.09318 0.00014 -0.03331 0.09039 0.05679 2.14996 D73 -2.11681 0.00015 -0.03312 0.08841 0.05539 -2.06142 D74 2.14300 0.00009 -0.03609 0.09687 0.06044 2.20344 D75 -2.06941 0.00019 -0.03956 0.10664 0.06667 -2.00273 D76 0.00379 0.00021 -0.03937 0.10466 0.06528 0.06907 D77 -2.04742 0.00004 -0.03719 0.09867 0.06158 -1.98584 D78 0.02336 0.00014 -0.04066 0.10844 0.06781 0.09116 D79 2.09656 0.00015 -0.04047 0.10646 0.06641 2.16297 D80 0.43678 0.00004 0.02121 -0.06566 -0.04444 0.39234 D81 2.59238 -0.00007 0.02115 -0.06302 -0.04186 2.55052 D82 -1.58483 -0.00011 0.02168 -0.06642 -0.04452 -1.62935 D83 -1.63271 -0.00001 0.02304 -0.07085 -0.04772 -1.68042 D84 0.52289 -0.00012 0.02298 -0.06822 -0.04514 0.47776 D85 2.62887 -0.00016 0.02351 -0.07161 -0.04779 2.58107 D86 2.58160 -0.00011 0.02323 -0.07128 -0.04832 2.53328 D87 -1.54599 -0.00022 0.02317 -0.06864 -0.04574 -1.59173 D88 0.55998 -0.00026 0.02370 -0.07203 -0.04840 0.51159 D89 -0.73720 0.00011 -0.00553 0.02770 0.02281 -0.71440 D90 1.29616 0.00010 -0.00584 0.02841 0.02275 1.31891 D91 -2.86020 0.00013 -0.00663 0.02723 0.02098 -2.83921 D92 -2.88308 0.00005 -0.00502 0.02426 0.01968 -2.86341 D93 -0.84973 0.00005 -0.00534 0.02498 0.01962 -0.83010 D94 1.27711 0.00007 -0.00612 0.02380 0.01786 1.29496 D95 1.30361 0.00005 -0.00583 0.02805 0.02244 1.32604 D96 -2.94622 0.00004 -0.00615 0.02876 0.02238 -2.92384 D97 -0.81939 0.00007 -0.00693 0.02759 0.02062 -0.79877 D98 -3.02564 0.00002 -0.00148 0.00775 0.00627 -3.01937 D99 0.10952 -0.00005 -0.00142 0.00869 0.00727 0.11679 D100 -0.01579 -0.00007 0.00026 0.00029 0.00055 -0.01524 D101 3.11938 -0.00014 0.00032 0.00122 0.00155 3.12092 D102 3.04559 0.00002 0.00203 -0.00956 -0.00754 3.03805 D103 -0.11076 0.00006 0.00170 -0.00902 -0.00733 -0.11809 D104 0.02922 0.00014 0.00044 -0.00235 -0.00191 0.02731 D105 -3.12713 0.00018 0.00011 -0.00181 -0.00169 -3.12882 D106 -0.00293 -0.00005 -0.00064 0.00152 0.00089 -0.00204 D107 3.13684 -0.00001 -0.00098 0.00263 0.00165 3.13849 D108 -3.13820 0.00002 -0.00070 0.00060 -0.00010 -3.13830 D109 0.00157 0.00006 -0.00104 0.00170 0.00066 0.00223 D110 0.00911 0.00012 0.00029 -0.00130 -0.00101 0.00809 D111 -3.14080 0.00009 0.00150 -0.00369 -0.00219 3.14020 D112 -3.13065 0.00007 0.00064 -0.00241 -0.00178 -3.13243 D113 0.00263 0.00004 0.00185 -0.00480 -0.00295 -0.00032 D114 0.00401 -0.00005 0.00040 -0.00071 -0.00031 0.00370 D115 3.13858 -0.00006 0.00049 -0.00045 0.00004 3.13862 D116 -3.12927 -0.00003 -0.00081 0.00167 0.00086 -3.12840 D117 0.00530 -0.00004 -0.00072 0.00194 0.00121 0.00651 D118 -0.02387 -0.00008 -0.00078 0.00261 0.00183 -0.02204 D119 3.13223 -0.00012 -0.00046 0.00210 0.00164 3.13387 D120 3.12471 -0.00007 -0.00086 0.00234 0.00148 3.12619 D121 -0.00237 -0.00011 -0.00055 0.00183 0.00128 -0.00108 D122 3.12945 -0.00028 0.00327 -0.00629 -0.00302 3.12643 D123 -0.00103 -0.00022 0.00205 -0.00498 -0.00293 -0.00397 D124 0.02635 -0.00002 -0.00166 0.00200 0.00034 0.02669 D125 -3.10413 0.00004 -0.00288 0.00331 0.00043 -3.10370 D126 -3.12525 0.00019 -0.00269 0.00500 0.00232 -3.12294 D127 0.00773 0.00012 -0.00288 0.00508 0.00220 0.00993 D128 -0.01975 -0.00003 0.00189 -0.00282 -0.00093 -0.02068 D129 3.11323 -0.00010 0.00170 -0.00274 -0.00104 3.11219 D130 -0.01344 0.00006 0.00046 -0.00011 0.00035 -0.01309 D131 3.13571 0.00003 -0.00054 0.00141 0.00087 3.13658 D132 3.11719 -0.00001 0.00167 -0.00142 0.00025 3.11745 D133 -0.01684 -0.00003 0.00067 0.00010 0.00077 -0.01607 D134 -0.00665 -0.00004 0.00056 -0.00102 -0.00046 -0.00711 D135 -3.14133 0.00001 -0.00013 -0.00025 -0.00039 3.14147 D136 3.12733 -0.00001 0.00156 -0.00255 -0.00099 3.12634 D137 -0.00735 0.00003 0.00087 -0.00178 -0.00091 -0.00827 D138 0.01324 -0.00002 -0.00033 0.00019 -0.00013 0.01311 D139 -3.12552 0.00003 -0.00072 0.00097 0.00026 -3.12526 D140 -3.13526 -0.00006 0.00036 -0.00057 -0.00021 -3.13547 D141 0.00917 -0.00002 -0.00003 0.00021 0.00018 0.00935 D142 0.00013 0.00005 -0.00092 0.00176 0.00084 0.00097 D143 -3.13274 0.00013 -0.00073 0.00169 0.00095 -3.13179 D144 3.13890 0.00001 -0.00053 0.00099 0.00046 3.13936 D145 0.00603 0.00008 -0.00035 0.00091 0.00057 0.00660 D146 -3.14138 0.00000 -0.00364 0.01308 0.00944 -3.13194 D147 0.00091 -0.00020 -0.00489 0.01670 0.01182 0.01273 D148 0.01272 0.00000 -0.00106 0.00298 0.00192 0.01464 D149 -3.12818 -0.00020 -0.00231 0.00661 0.00430 -3.12388 D150 -3.12390 0.00007 0.00241 -0.01075 -0.00834 -3.13224 D151 0.03885 0.00011 0.00220 -0.01144 -0.00924 0.02961 D152 0.00507 0.00004 -0.00007 -0.00071 -0.00078 0.00429 D153 -3.11536 0.00007 -0.00029 -0.00140 -0.00168 -3.11704 D154 -0.01961 -0.00004 0.00084 -0.00193 -0.00109 -0.02069 D155 3.12593 -0.00010 0.00135 -0.00280 -0.00146 3.12447 D156 3.12130 0.00016 0.00207 -0.00552 -0.00344 3.11785 D157 -0.01635 0.00010 0.00258 -0.00639 -0.00381 -0.02017 D158 0.00847 0.00004 0.00052 -0.00142 -0.00090 0.00758 D159 -3.13472 -0.00003 0.00086 -0.00173 -0.00087 -3.13559 D160 -3.13709 0.00009 0.00001 -0.00053 -0.00052 -3.13762 D161 0.00290 0.00003 0.00035 -0.00085 -0.00049 0.00241 D162 0.00919 -0.00000 -0.00165 0.00369 0.00204 0.01123 D163 3.13601 0.00003 -0.00055 0.00173 0.00117 3.13718 D164 -3.13080 0.00006 -0.00200 0.00400 0.00200 -3.12880 D165 -0.00399 0.00009 -0.00090 0.00204 0.00114 -0.00284 D166 -0.01606 -0.00004 0.00143 -0.00263 -0.00119 -0.01726 D167 3.10431 -0.00007 0.00165 -0.00196 -0.00031 3.10400 D168 3.14023 -0.00006 0.00033 -0.00065 -0.00032 3.13991 D169 -0.02259 -0.00009 0.00055 0.00002 0.00057 -0.02202 Item Value Threshold Converged? Maximum Force 0.002866 0.000450 NO RMS Force 0.000376 0.000300 NO Maximum Displacement 0.179061 0.001800 NO RMS Displacement 0.037598 0.001200 NO Predicted change in Energy=-1.487996D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C24H25OP Framework group C1[X(C24H25OP)] Deg. of freedom 147 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 0.003268 0.007370 -0.246541 2 6 0 -0.946419 -0.330766 -1.888915 3 6 0 -2.232703 0.185848 -1.259789 4 6 0 -3.397421 -0.811769 -1.060914 5 6 0 -4.678646 0.059453 -0.884435 6 6 0 -4.218031 1.523911 -1.096168 7 6 0 -2.928395 1.387764 -1.918288 8 1 0 -3.164081 1.143682 -2.964832 9 1 0 -2.297340 2.283493 -1.916127 10 1 0 -4.981840 2.146623 -1.574139 11 1 0 -3.967739 1.980187 -0.132400 12 1 0 -5.426112 -0.217328 -1.637138 13 1 0 -5.150253 -0.082867 0.093116 14 1 0 -3.204545 -1.478033 -0.216679 15 1 0 -3.489373 -1.442485 -1.953607 16 8 0 -1.657111 0.606461 0.001849 17 1 0 -0.936628 -1.370162 -2.229501 18 1 0 -0.564817 0.301145 -2.698857 19 6 0 1.718339 -0.116464 -1.119303 20 6 0 2.688919 0.895319 -1.069622 21 6 0 3.857086 0.823807 -1.834260 22 6 0 4.088623 -0.265915 -2.670302 23 6 0 3.134289 -1.282294 -2.742825 24 6 0 1.965058 -1.197828 -1.988201 25 1 0 1.238368 -2.001742 -2.072255 26 1 0 3.295742 -2.139713 -3.391840 27 1 0 4.996550 -0.320001 -3.265389 28 1 0 4.586010 1.628348 -1.772316 29 1 0 2.541729 1.760036 -0.432892 30 6 0 -0.030366 -1.522295 0.800976 31 6 0 1.003350 -2.469800 0.829852 32 6 0 0.919218 -3.591192 1.657152 33 6 0 -0.190337 -3.777793 2.480748 34 6 0 -1.213989 -2.829666 2.478531 35 6 0 -1.135360 -1.712236 1.647532 36 1 0 -1.926766 -0.971144 1.652844 37 1 0 -2.077040 -2.955841 3.127163 38 1 0 -0.253678 -4.651708 3.123918 39 1 0 1.730131 -4.315078 1.659929 40 1 0 1.885681 -2.334881 0.215503 41 6 0 0.540535 1.355805 0.954254 42 6 0 1.517512 1.083065 1.919999 43 6 0 1.921281 2.065691 2.826763 44 6 0 1.369145 3.344891 2.763181 45 6 0 0.405356 3.631235 1.793800 46 6 0 -0.012736 2.642565 0.903839 47 1 0 -0.786616 2.862741 0.176767 48 1 0 -0.033717 4.624433 1.739178 49 1 0 1.684863 4.113836 3.463502 50 1 0 2.669650 1.828134 3.578651 51 1 0 1.973846 0.098053 1.969082 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2136935 0.1705461 0.1593865 Standard basis: 6-31G(d) (6D, 7F) There are 444 symmetry adapted cartesian basis functions of A symmetry. There are 444 symmetry adapted basis functions of A symmetry. 444 basis functions, 852 primitive gaussians, 444 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2523.0272422829 Hartrees. NAtoms= 51 NActive= 51 NUniq= 51 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= 444 RedAO= T EigKep= 4.76D-04 NBF= 444 NBsUse= 444 1.00D-06 EigRej= -1.00D+00 NBFU= 444 Initial guess from the checkpoint file: "/scratch/webmo-5066/610391/Gau-1195.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999974 -0.004171 0.000278 -0.005797 Ang= -0.82 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1346.14106826 A.U. after 11 cycles NFock= 11 Conv=0.92D-08 -V/T= 2.0083 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 -0.000111660 0.001140022 0.000566888 2 6 0.001344068 0.003196911 -0.001121313 3 6 0.000004711 -0.000308164 -0.001301574 4 6 0.000859049 -0.000117369 0.000703077 5 6 -0.001290047 -0.000476233 0.000762706 6 6 -0.000087214 0.000402543 -0.000770399 7 6 -0.000111187 0.000173912 0.001241719 8 1 0.000053679 0.000150722 -0.000204258 9 1 0.000075651 -0.000245917 -0.000246145 10 1 -0.000285929 0.000177494 0.000146140 11 1 0.000494878 -0.000142451 0.000097785 12 1 0.000214898 -0.000347158 -0.000070186 13 1 -0.000131802 0.000225303 -0.000506511 14 1 0.000230637 -0.000046746 0.000176569 15 1 -0.000047417 -0.000050636 -0.000079184 16 8 -0.000567456 -0.002402535 0.001854011 17 1 0.000063720 -0.000754238 -0.000651066 18 1 -0.000343148 -0.000436169 0.000509074 19 6 -0.000431840 -0.000834219 -0.000508670 20 6 0.000394736 -0.000204257 0.000204860 21 6 -0.000480300 0.000787201 -0.000035264 22 6 0.000069624 0.000524630 -0.000228447 23 6 -0.000196354 -0.000442816 0.000433635 24 6 -0.000208546 -0.000092461 0.000262959 25 1 -0.000003351 0.000205396 0.000201071 26 1 -0.000061835 0.000043709 -0.000092585 27 1 -0.000114745 -0.000166920 -0.000097496 28 1 -0.000038578 0.000037578 0.000112483 29 1 0.000106460 -0.000104435 0.000225492 30 6 0.000746652 -0.000141468 0.000757423 31 6 -0.000266268 0.000680399 -0.000348042 32 6 -0.000258179 -0.000269233 -0.000501077 33 6 -0.000226211 -0.000311726 -0.000063216 34 6 0.000206495 0.000037506 0.000057834 35 6 0.000394939 -0.000436659 0.000005424 36 1 -0.000192051 0.000443605 -0.000336455 37 1 -0.000049398 -0.000011776 0.000038666 38 1 0.000035374 0.000006407 -0.000062206 39 1 0.000031052 -0.000045652 0.000030420 40 1 -0.000001749 -0.000325818 0.000101258 41 6 0.000256276 0.000377396 0.001236874 42 6 -0.000639515 0.000292738 -0.001760957 43 6 -0.001077776 -0.000646605 0.000429373 44 6 0.000981702 0.000620842 0.000823240 45 6 0.000819135 0.000414021 -0.002022521 46 6 -0.000511757 0.000010825 0.000951575 47 1 -0.000010560 -0.000230293 -0.000823445 48 1 -0.000130474 0.000110923 -0.000042511 49 1 -0.000036002 -0.000067901 -0.000105716 50 1 0.000113325 0.000038380 -0.000040950 51 1 0.000414287 -0.000438609 0.000089640 ------------------------------------------------------------------- Cartesian Forces: Max 0.003196911 RMS 0.000615818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002574725 RMS 0.000385777 Search for a local minimum. Step number 23 out of a maximum of 306 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 22 23 DE= -1.51D-04 DEPred=-1.49D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.33D-01 DXNew= 4.5875D+00 9.9916D-01 Trust test= 1.02D+00 RLast= 3.33D-01 DXMaxT set to 2.73D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00025 0.00126 0.00553 0.00625 0.00970 Eigenvalues --- 0.01182 0.01717 0.01904 0.01918 0.02041 Eigenvalues --- 0.02154 0.02265 0.02613 0.02793 0.02826 Eigenvalues --- 0.02847 0.02852 0.02853 0.02854 0.02855 Eigenvalues --- 0.02856 0.02856 0.02856 0.02856 0.02857 Eigenvalues --- 0.02857 0.02857 0.02858 0.02859 0.02860 Eigenvalues --- 0.02862 0.02871 0.02897 0.02944 0.03001 Eigenvalues --- 0.03247 0.03534 0.03787 0.04066 0.04168 Eigenvalues --- 0.04398 0.04674 0.04923 0.05068 0.05318 Eigenvalues --- 0.05408 0.05577 0.05710 0.06144 0.06701 Eigenvalues --- 0.06801 0.06898 0.07181 0.07305 0.07650 Eigenvalues --- 0.08686 0.09174 0.10257 0.11214 0.11836 Eigenvalues --- 0.12334 0.14187 0.14732 0.15947 0.15990 Eigenvalues --- 0.15994 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16005 0.16015 0.16027 0.16060 0.16078 Eigenvalues --- 0.16133 0.16192 0.16317 0.19673 0.19970 Eigenvalues --- 0.20585 0.21890 0.21985 0.22000 0.22006 Eigenvalues --- 0.22020 0.22025 0.22353 0.22957 0.23078 Eigenvalues --- 0.23441 0.24007 0.24626 0.25605 0.26589 Eigenvalues --- 0.26880 0.27927 0.28075 0.28896 0.29148 Eigenvalues --- 0.29932 0.30866 0.31902 0.31926 0.31959 Eigenvalues --- 0.31983 0.32030 0.32089 0.32140 0.32224 Eigenvalues --- 0.32299 0.32342 0.32745 0.32791 0.33239 Eigenvalues --- 0.33243 0.33246 0.33250 0.33254 0.33259 Eigenvalues --- 0.33262 0.33270 0.33421 0.33564 0.33731 Eigenvalues --- 0.33938 0.34640 0.39343 0.42817 0.50444 Eigenvalues --- 0.50572 0.50701 0.51125 0.51379 0.53577 Eigenvalues --- 0.55836 0.56258 0.56647 0.56674 0.56733 Eigenvalues --- 0.56740 0.56772 0.56791 0.56872 0.56984 Eigenvalues --- 0.57340 0.65072 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-3.39196097D-04. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.83842 -0.69325 2.85482 0.00000 -2.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01851088 RMS(Int)= 0.00018268 Iteration 2 RMS(Cart)= 0.00020939 RMS(Int)= 0.00012213 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00012213 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.64165 -0.00122 0.00066 -0.00319 -0.00259 3.63906 R2 3.36852 0.00122 -0.00055 0.00315 0.00251 3.37104 R3 3.64405 0.00056 -0.00537 0.00921 0.00384 3.64788 R4 3.50405 0.00030 0.00033 0.00002 0.00036 3.50441 R5 3.55994 0.00126 0.00244 -0.00390 -0.00146 3.55848 R6 2.87662 -0.00024 0.00101 -0.00211 -0.00099 2.87562 R7 2.06702 0.00012 -0.00031 0.00058 0.00027 2.06729 R8 2.07090 -0.00022 -0.00004 -0.00025 -0.00029 2.07061 R9 2.92227 0.00058 0.00738 -0.00949 -0.00229 2.91998 R10 2.90441 0.00024 -0.00002 0.00053 0.00047 2.90488 R11 2.73844 -0.00023 0.00056 -0.00157 -0.00094 2.73751 R12 2.94683 -0.00099 -0.00147 -0.00103 -0.00259 2.94424 R13 2.06477 -0.00013 -0.00047 0.00077 0.00030 2.06508 R14 2.07281 -0.00003 -0.00074 0.00137 0.00063 2.07345 R15 2.92855 0.00059 -0.00362 0.00607 0.00259 2.93114 R16 2.07171 0.00000 0.00041 -0.00054 -0.00014 2.07157 R17 2.06860 -0.00000 0.00013 -0.00006 0.00007 2.06867 R18 2.90156 -0.00004 -0.00159 0.00267 0.00125 2.90281 R19 2.06977 -0.00004 0.00011 -0.00020 -0.00009 2.06968 R20 2.06982 0.00013 0.00045 -0.00051 -0.00006 2.06975 R21 2.07902 -0.00018 -0.00011 -0.00010 -0.00021 2.07881 R22 2.07058 -0.00009 -0.00035 0.00028 -0.00007 2.07051 R23 2.65114 0.00010 0.00127 -0.00160 -0.00033 2.65081 R24 2.66257 0.00061 -0.00047 0.00096 0.00049 2.66306 R25 2.64183 0.00092 -0.00059 0.00114 0.00054 2.64238 R26 2.04826 -0.00006 -0.00043 0.00071 0.00028 2.04854 R27 2.63213 0.00006 0.00064 -0.00089 -0.00026 2.63187 R28 2.05490 -0.00003 -0.00024 0.00033 0.00009 2.05499 R29 2.63821 0.00053 -0.00051 0.00091 0.00040 2.63861 R30 2.05397 -0.00001 -0.00014 0.00021 0.00006 2.05404 R31 2.63459 0.00021 0.00054 -0.00066 -0.00012 2.63447 R32 2.05490 -0.00001 -0.00021 0.00029 0.00008 2.05498 R33 2.05400 -0.00006 -0.00059 0.00064 0.00005 2.05406 R34 2.65045 0.00064 -0.00067 0.00121 0.00054 2.65099 R35 2.65488 0.00012 -0.00054 0.00077 0.00023 2.65511 R36 2.63820 0.00064 0.00088 -0.00109 -0.00021 2.63799 R37 2.04766 -0.00024 0.00012 -0.00023 -0.00011 2.04755 R38 2.63496 0.00020 -0.00033 0.00056 0.00023 2.63519 R39 2.05416 -0.00003 -0.00024 0.00030 0.00006 2.05422 R40 2.63670 0.00032 0.00072 -0.00089 -0.00018 2.63652 R41 2.05399 0.00000 -0.00010 0.00012 0.00003 2.05402 R42 2.63574 0.00013 -0.00055 0.00080 0.00025 2.63599 R43 2.05407 -0.00002 -0.00023 0.00031 0.00008 2.05415 R44 2.04891 -0.00021 -0.00033 0.00038 0.00005 2.04896 R45 2.64665 0.00146 0.00048 0.00021 0.00069 2.64734 R46 2.64859 0.00052 0.00219 -0.00288 -0.00069 2.64789 R47 2.63940 -0.00053 -0.00036 0.00011 -0.00025 2.63915 R48 2.05355 -0.00015 -0.00008 -0.00018 -0.00026 2.05329 R49 2.63564 0.00073 0.00033 -0.00005 0.00029 2.63593 R50 2.05436 -0.00001 -0.00010 0.00013 0.00002 2.05438 R51 2.63925 -0.00082 -0.00029 -0.00003 -0.00032 2.63894 R52 2.05399 0.00004 -0.00012 0.00017 0.00006 2.05404 R53 2.63500 0.00179 0.00038 0.00017 0.00055 2.63555 R54 2.05469 -0.00006 -0.00020 0.00023 0.00003 2.05472 R55 2.04929 -0.00079 0.00049 -0.00099 -0.00050 2.04879 A1 1.28564 -0.00021 -0.00006 0.00006 0.00003 1.28568 A2 1.61212 0.00006 0.00367 -0.00640 -0.00275 1.60936 A3 1.90474 0.00045 -0.00763 0.01417 0.00657 1.91132 A4 2.51392 0.00085 0.00819 -0.01554 -0.00734 2.50658 A5 2.72161 0.00026 -0.00574 0.01228 0.00655 2.72816 A6 1.75345 -0.00065 0.00443 -0.00997 -0.00552 1.74792 A7 1.50702 0.00104 -0.00419 0.00802 0.00396 1.51098 A8 1.79142 0.00037 0.00246 -0.00472 -0.00225 1.78917 A9 1.65169 -0.00042 0.00047 -0.00055 -0.00011 1.65158 A10 1.80860 -0.00123 -0.00300 0.00545 0.00250 1.81110 A11 1.57544 0.00064 -0.00071 0.00155 0.00094 1.57638 A12 2.01274 -0.00068 0.00638 -0.01155 -0.00526 2.00747 A13 1.93597 0.00026 -0.00306 0.00595 0.00289 1.93886 A14 2.04738 -0.00069 0.00037 -0.00197 -0.00167 2.04571 A15 1.98668 0.00034 -0.00491 0.00800 0.00303 1.98972 A16 1.89093 0.00019 0.00146 -0.00130 0.00024 1.89116 A17 2.06082 0.00008 0.00019 -0.00174 -0.00128 2.05954 A18 2.06100 -0.00003 -0.00419 0.00445 0.00053 2.06153 A19 1.69380 -0.00018 -0.00066 0.00143 0.00069 1.69449 A20 1.79125 -0.00019 0.00545 -0.00647 -0.00161 1.78964 A21 1.95460 -0.00000 -0.00209 0.00289 0.00088 1.95548 A22 1.90268 0.00038 0.00065 0.00055 0.00130 1.90397 A23 1.84726 0.00022 0.00526 -0.00357 0.00054 1.84780 A24 1.93884 -0.00005 -0.00847 0.01070 0.00260 1.94145 A25 1.90649 0.00005 0.00762 -0.01070 -0.00281 1.90368 A26 1.98043 -0.00014 -0.00785 0.00773 0.00020 1.98063 A27 1.92248 -0.00010 0.00360 -0.00496 -0.00107 1.92141 A28 1.86816 0.00002 0.00052 0.00000 0.00036 1.86851 A29 1.84241 -0.00002 0.00088 0.00077 0.00087 1.84328 A30 1.91924 0.00005 -0.00070 0.00217 0.00166 1.92090 A31 1.96319 -0.00007 0.00050 -0.00440 -0.00363 1.95956 A32 1.92562 0.00012 -0.00551 0.00885 0.00360 1.92922 A33 1.95295 -0.00010 0.00364 -0.00730 -0.00346 1.94950 A34 1.86144 0.00003 0.00092 0.00032 0.00110 1.86254 A35 1.81214 0.00001 -0.00411 0.00915 0.00467 1.81681 A36 1.97101 0.00005 0.00032 -0.00082 -0.00028 1.97072 A37 1.91916 -0.00006 0.00109 -0.00298 -0.00189 1.91726 A38 1.98502 -0.00018 0.00107 -0.00352 -0.00233 1.98269 A39 1.89245 0.00023 0.00104 -0.00061 0.00053 1.89298 A40 1.88231 -0.00004 0.00057 -0.00113 -0.00062 1.88170 A41 1.79273 -0.00014 0.00386 -0.00042 0.00291 1.79564 A42 1.90820 0.00013 -0.00070 -0.00006 -0.00073 1.90747 A43 1.95816 -0.00008 -0.00230 0.00153 -0.00049 1.95767 A44 1.92738 0.00006 -0.00376 0.00399 0.00034 1.92771 A45 1.99346 0.00002 0.00175 -0.00360 -0.00166 1.99180 A46 1.88244 0.00001 0.00100 -0.00117 -0.00027 1.88217 A47 1.72249 -0.00026 -0.00020 -0.00091 -0.00098 1.72151 A48 2.15672 0.00003 0.00009 -0.00096 -0.00087 2.15585 A49 2.07617 0.00013 0.00019 0.00041 0.00061 2.07678 A50 2.04227 -0.00019 0.00017 -0.00062 -0.00045 2.04182 A51 2.11979 0.00017 -0.00021 0.00068 0.00046 2.12025 A52 2.09696 -0.00030 -0.00109 0.00114 0.00005 2.09701 A53 2.06643 0.00013 0.00130 -0.00181 -0.00051 2.06591 A54 2.10275 -0.00014 -0.00006 -0.00009 -0.00015 2.10260 A55 2.08418 0.00015 0.00042 -0.00042 0.00000 2.08418 A56 2.09625 -0.00001 -0.00036 0.00051 0.00015 2.09641 A57 2.07959 0.00003 0.00020 -0.00033 -0.00013 2.07946 A58 2.10182 0.00009 -0.00002 0.00016 0.00015 2.10196 A59 2.10174 -0.00012 -0.00017 0.00015 -0.00002 2.10172 A60 2.09563 0.00002 0.00005 0.00007 0.00012 2.09574 A61 2.09851 -0.00011 0.00001 -0.00024 -0.00023 2.09827 A62 2.08903 0.00008 -0.00006 0.00018 0.00012 2.08915 A63 2.12604 0.00009 -0.00018 0.00033 0.00015 2.12619 A64 2.09239 0.00006 0.00119 -0.00145 -0.00026 2.09214 A65 2.06467 -0.00016 -0.00102 0.00112 0.00011 2.06477 A66 2.15983 0.00059 -0.00020 -0.00073 -0.00092 2.15891 A67 2.05579 -0.00047 -0.00044 0.00181 0.00137 2.05716 A68 2.06684 -0.00013 0.00084 -0.00150 -0.00065 2.06618 A69 2.10647 -0.00007 -0.00049 0.00091 0.00042 2.10689 A70 2.09943 0.00021 0.00109 -0.00138 -0.00030 2.09913 A71 2.07723 -0.00014 -0.00059 0.00046 -0.00013 2.07710 A72 2.10072 -0.00000 -0.00031 0.00031 -0.00000 2.10072 A73 2.08457 0.00005 0.00038 -0.00040 -0.00002 2.08455 A74 2.09786 -0.00005 -0.00005 0.00008 0.00003 2.09789 A75 2.08509 -0.00005 0.00044 -0.00060 -0.00016 2.08494 A76 2.09842 0.00004 0.00017 -0.00019 -0.00002 2.09840 A77 2.09965 0.00000 -0.00060 0.00078 0.00018 2.09982 A78 2.09901 0.00007 -0.00044 0.00057 0.00013 2.09915 A79 2.09751 -0.00006 -0.00033 0.00041 0.00008 2.09758 A80 2.08666 -0.00001 0.00077 -0.00098 -0.00021 2.08645 A81 2.10792 0.00017 0.00000 0.00024 0.00024 2.10815 A82 2.07675 -0.00050 -0.00005 -0.00011 -0.00016 2.07659 A83 2.09848 0.00033 0.00005 -0.00014 -0.00009 2.09839 A84 2.09334 -0.00180 0.00848 -0.01212 -0.00364 2.08970 A85 2.11958 0.00257 -0.00650 0.00995 0.00346 2.12303 A86 2.07026 -0.00078 -0.00204 0.00222 0.00019 2.07045 A87 2.10868 0.00038 0.00073 -0.00077 -0.00004 2.10863 A88 2.09508 -0.00030 -0.00030 0.00033 0.00003 2.09511 A89 2.07943 -0.00008 -0.00042 0.00043 0.00002 2.07944 A90 2.09580 0.00023 0.00081 -0.00097 -0.00016 2.09564 A91 2.08781 0.00001 -0.00076 0.00112 0.00036 2.08817 A92 2.09956 -0.00024 -0.00005 -0.00015 -0.00020 2.09936 A93 2.08618 0.00003 -0.00043 0.00053 0.00011 2.08629 A94 2.09959 -0.00013 -0.00066 0.00071 0.00004 2.09963 A95 2.09741 0.00010 0.00109 -0.00124 -0.00015 2.09726 A96 2.09965 0.00000 -0.00034 0.00043 0.00009 2.09974 A97 2.09534 -0.00005 0.00127 -0.00154 -0.00028 2.09506 A98 2.08809 0.00004 -0.00090 0.00109 0.00018 2.08828 A99 2.10556 0.00014 0.00131 -0.00151 -0.00020 2.10536 A100 2.08544 0.00013 -0.00002 -0.00007 -0.00008 2.08535 A101 2.09201 -0.00027 -0.00129 0.00157 0.00028 2.09229 D1 -0.06743 -0.00009 -0.00824 0.01235 0.00409 -0.06334 D2 -2.17306 0.00054 -0.01002 0.01704 0.00697 -2.16609 D3 1.95263 0.00060 -0.01448 0.02284 0.00835 1.96098 D4 -2.86148 -0.00052 0.00149 -0.00772 -0.00622 -2.86770 D5 1.31607 0.00012 -0.00029 -0.00303 -0.00334 1.31273 D6 -0.84142 0.00018 -0.00476 0.00277 -0.00196 -0.84338 D7 1.60218 -0.00099 -0.00145 -0.00218 -0.00364 1.59853 D8 -0.50346 -0.00035 -0.00323 0.00251 -0.00076 -0.50422 D9 -2.66095 -0.00030 -0.00770 0.00831 0.00061 -2.66033 D10 -1.09474 -0.00088 0.01004 -0.02263 -0.01253 -1.10727 D11 3.08281 -0.00025 0.00826 -0.01793 -0.00965 3.07316 D12 0.92532 -0.00019 0.00379 -0.01214 -0.00827 0.91705 D13 0.07166 0.00010 0.00876 -0.01315 -0.00436 0.06730 D14 1.05903 -0.00079 0.02991 -0.05501 -0.02512 1.03391 D15 -1.79671 -0.00052 0.01787 -0.03048 -0.01263 -1.80934 D16 2.68541 0.00054 0.02180 -0.03765 -0.01596 2.66944 D17 2.17775 -0.00038 0.02686 -0.05090 -0.02405 2.15370 D18 -0.82387 -0.00014 0.02274 -0.04072 -0.01799 -0.84186 D19 1.24784 0.00049 0.00803 -0.01352 -0.00549 1.24236 D20 -1.75377 0.00073 0.00391 -0.00334 0.00057 -1.75320 D21 -2.18190 0.00016 0.02025 -0.03849 -0.01824 -2.20014 D22 1.09967 0.00039 0.01613 -0.02831 -0.01218 1.08749 D23 -0.34767 -0.00118 0.01765 -0.03367 -0.01601 -0.36368 D24 2.93390 -0.00094 0.01352 -0.02349 -0.00995 2.92395 D25 1.67297 0.00018 -0.03531 0.05420 0.01883 1.69181 D26 -1.51023 -0.00013 -0.02882 0.04213 0.01327 -1.49696 D27 3.00274 -0.00020 -0.03482 0.05264 0.01779 3.02052 D28 -0.18047 -0.00051 -0.02833 0.04058 0.01222 -0.16825 D29 -0.02075 -0.00015 -0.03821 0.05916 0.02094 0.00019 D30 3.07923 -0.00045 -0.03172 0.04710 0.01537 3.09461 D31 -1.73158 0.00051 -0.03867 0.05963 0.02104 -1.71054 D32 1.36841 0.00021 -0.03218 0.04757 0.01547 1.38388 D33 -2.89352 0.00006 -0.03128 0.05414 0.02281 -2.87070 D34 0.24295 0.00003 -0.03810 0.06460 0.02647 0.26942 D35 2.42296 -0.00044 -0.01557 0.02424 0.00866 2.43162 D36 -0.72376 -0.00048 -0.02239 0.03470 0.01232 -0.71144 D37 -1.13939 -0.00014 -0.02151 0.03699 0.01548 -1.12391 D38 1.99708 -0.00017 -0.02833 0.04746 0.01913 2.01621 D39 0.67951 -0.00005 -0.01929 0.03273 0.01346 0.69297 D40 -2.46721 -0.00008 -0.02611 0.04320 0.01712 -2.45009 D41 -2.00675 0.00024 0.01268 -0.01829 -0.00576 -2.01251 D42 2.10450 0.00047 0.00846 -0.01119 -0.00256 2.10194 D43 0.08022 0.00014 0.00976 -0.01456 -0.00478 0.07544 D44 0.06896 -0.00038 0.01970 -0.03137 -0.01180 0.05716 D45 -2.10297 -0.00014 0.01547 -0.02427 -0.00860 -2.11157 D46 2.15593 -0.00047 0.01678 -0.02764 -0.01082 2.14511 D47 2.30235 -0.00043 0.01735 -0.02719 -0.01002 2.29233 D48 0.13042 -0.00019 0.01313 -0.02010 -0.00682 0.12360 D49 -1.89386 -0.00052 0.01443 -0.02347 -0.00905 -1.90290 D50 -2.80855 0.00006 0.04994 -0.06812 -0.01808 -2.82663 D51 1.31774 0.00012 0.06131 -0.08166 -0.02024 1.29750 D52 -0.73910 0.00009 0.06100 -0.08142 -0.02048 -0.75959 D53 -0.50842 -0.00009 0.04933 -0.06928 -0.01981 -0.52823 D54 -2.66532 -0.00003 0.06070 -0.08282 -0.02197 -2.68729 D55 1.56102 -0.00006 0.06039 -0.08258 -0.02222 1.53881 D56 1.52981 0.00025 0.05221 -0.07098 -0.01880 1.51101 D57 -0.62709 0.00031 0.06358 -0.08452 -0.02096 -0.64805 D58 -2.68393 0.00028 0.06327 -0.08428 -0.02121 -2.70514 D59 3.05627 -0.00006 -0.01966 0.01556 -0.00419 3.05209 D60 1.00929 -0.00012 -0.01702 0.01123 -0.00574 1.00355 D61 -1.07827 -0.00017 -0.01633 0.01177 -0.00461 -1.08288 D62 0.75626 0.00002 -0.02166 0.02042 -0.00137 0.75489 D63 -1.29072 -0.00003 -0.01901 0.01609 -0.00293 -1.29365 D64 2.90490 -0.00009 -0.01833 0.01663 -0.00180 2.90310 D65 -1.31874 -0.00005 -0.02233 0.02020 -0.00213 -1.32087 D66 2.91746 -0.00010 -0.01968 0.01587 -0.00368 2.91378 D67 0.82990 -0.00016 -0.01900 0.01641 -0.00255 0.82734 D68 -0.08775 -0.00009 -0.01072 0.01611 0.00537 -0.08239 D69 2.07907 -0.00010 -0.01176 0.01613 0.00466 2.08372 D70 -2.23420 -0.00011 -0.00595 0.01021 0.00395 -2.23025 D71 0.07296 0.00003 -0.05763 0.09071 0.03295 0.10591 D72 2.14996 0.00018 -0.06403 0.10275 0.03859 2.18855 D73 -2.06142 0.00021 -0.06304 0.10179 0.03876 -2.02266 D74 2.20344 0.00004 -0.06945 0.10628 0.03669 2.24014 D75 -2.00273 0.00019 -0.07584 0.11833 0.04233 -1.96040 D76 0.06907 0.00022 -0.07485 0.11737 0.04250 0.11157 D77 -1.98584 -0.00010 -0.07148 0.10796 0.03653 -1.94932 D78 0.09116 0.00006 -0.07787 0.12000 0.04216 0.13333 D79 2.16297 0.00008 -0.07688 0.11905 0.04234 2.20530 D80 0.39234 0.00010 0.04394 -0.07721 -0.03328 0.35906 D81 2.55052 -0.00009 0.04267 -0.07585 -0.03317 2.51735 D82 -1.62935 -0.00015 0.04439 -0.07994 -0.03548 -1.66482 D83 -1.68042 -0.00001 0.04717 -0.08483 -0.03765 -1.71807 D84 0.47776 -0.00020 0.04590 -0.08348 -0.03754 0.44022 D85 2.58107 -0.00026 0.04762 -0.08757 -0.03985 2.54123 D86 2.53328 -0.00006 0.04734 -0.08639 -0.03918 2.49410 D87 -1.59173 -0.00025 0.04607 -0.08504 -0.03907 -1.63080 D88 0.51159 -0.00031 0.04779 -0.08913 -0.04138 0.47021 D89 -0.71440 -0.00010 -0.01515 0.03642 0.02153 -0.69287 D90 1.31891 0.00000 -0.01557 0.03788 0.02238 1.34129 D91 -2.83921 0.00008 -0.01587 0.03679 0.02109 -2.81812 D92 -2.86341 -0.00007 -0.01332 0.03320 0.02004 -2.84337 D93 -0.83010 0.00003 -0.01374 0.03465 0.02089 -0.80922 D94 1.29496 0.00011 -0.01403 0.03357 0.01960 1.31457 D95 1.32604 -0.00006 -0.01546 0.03730 0.02194 1.34798 D96 -2.92384 0.00004 -0.01587 0.03875 0.02279 -2.90105 D97 -0.79877 0.00012 -0.01617 0.03766 0.02150 -0.77727 D98 -3.01937 0.00012 -0.00416 0.00951 0.00535 -3.01402 D99 0.11679 0.00001 -0.00460 0.00983 0.00523 0.12202 D100 -0.01524 -0.00009 -0.00011 -0.00041 -0.00051 -0.01575 D101 3.12092 -0.00020 -0.00055 -0.00009 -0.00064 3.12028 D102 3.03805 -0.00002 0.00551 -0.01106 -0.00555 3.03250 D103 -0.11809 -0.00000 0.00500 -0.01040 -0.00540 -0.12349 D104 0.02731 0.00019 0.00167 -0.00151 0.00015 0.02747 D105 -3.12882 0.00020 0.00116 -0.00086 0.00030 -3.12852 D106 -0.00204 -0.00007 -0.00122 0.00156 0.00034 -0.00170 D107 3.13849 -0.00003 -0.00190 0.00252 0.00063 3.13911 D108 -3.13830 0.00003 -0.00077 0.00124 0.00047 -3.13783 D109 0.00223 0.00007 -0.00145 0.00220 0.00075 0.00298 D110 0.00809 0.00015 0.00100 -0.00079 0.00021 0.00830 D111 3.14020 0.00014 0.00296 -0.00308 -0.00012 3.14008 D112 -3.13243 0.00011 0.00168 -0.00175 -0.00008 -3.13251 D113 -0.00032 0.00010 0.00364 -0.00405 -0.00040 -0.00073 D114 0.00370 -0.00006 0.00054 -0.00110 -0.00056 0.00314 D115 3.13862 -0.00006 0.00050 -0.00078 -0.00028 3.13834 D116 -3.12840 -0.00005 -0.00143 0.00120 -0.00023 -3.12864 D117 0.00651 -0.00006 -0.00147 0.00152 0.00005 0.00656 D118 -0.02204 -0.00012 -0.00191 0.00229 0.00037 -0.02167 D119 3.13387 -0.00013 -0.00143 0.00166 0.00023 3.13410 D120 3.12619 -0.00011 -0.00187 0.00197 0.00010 3.12629 D121 -0.00108 -0.00013 -0.00139 0.00135 -0.00005 -0.00113 D122 3.12643 -0.00030 0.00462 -0.00939 -0.00478 3.12165 D123 -0.00397 -0.00029 0.00305 -0.00753 -0.00449 -0.00846 D124 0.02669 0.00001 -0.00190 0.00267 0.00077 0.02746 D125 -3.10370 0.00002 -0.00348 0.00452 0.00105 -3.10265 D126 -3.12294 0.00020 -0.00375 0.00742 0.00366 -3.11927 D127 0.00993 0.00002 -0.00421 0.00587 0.00165 0.01158 D128 -0.02068 -0.00007 0.00236 -0.00397 -0.00161 -0.02229 D129 3.11219 -0.00025 0.00189 -0.00552 -0.00363 3.10856 D130 -0.01309 0.00005 0.00033 0.00012 0.00045 -0.01264 D131 3.13658 0.00001 -0.00107 0.00155 0.00048 3.13706 D132 3.11745 0.00004 0.00189 -0.00172 0.00017 3.11761 D133 -0.01607 -0.00001 0.00049 -0.00029 0.00020 -0.01587 D134 -0.00711 -0.00006 0.00085 -0.00171 -0.00086 -0.00797 D135 3.14147 0.00001 0.00013 -0.00030 -0.00016 3.14130 D136 3.12634 -0.00001 0.00226 -0.00315 -0.00089 3.12545 D137 -0.00827 0.00006 0.00154 -0.00173 -0.00019 -0.00846 D138 0.01311 -0.00000 -0.00039 0.00041 0.00002 0.01313 D139 -3.12526 0.00007 -0.00082 0.00167 0.00085 -3.12441 D140 -3.13547 -0.00007 0.00033 -0.00101 -0.00068 -3.13615 D141 0.00935 0.00001 -0.00010 0.00025 0.00015 0.00950 D142 0.00097 0.00006 -0.00124 0.00248 0.00124 0.00221 D143 -3.13179 0.00025 -0.00077 0.00405 0.00328 -3.12851 D144 3.13936 -0.00001 -0.00082 0.00123 0.00041 3.13977 D145 0.00660 0.00018 -0.00035 0.00280 0.00246 0.00905 D146 -3.13194 -0.00007 -0.00906 0.01251 0.00352 -3.12842 D147 0.01273 -0.00033 -0.01161 0.01426 0.00271 0.01544 D148 0.01464 -0.00005 -0.00235 0.00232 -0.00004 0.01460 D149 -3.12388 -0.00030 -0.00490 0.00407 -0.00085 -3.12473 D150 -3.13224 0.00011 0.00717 -0.01018 -0.00292 -3.13516 D151 0.02961 0.00015 0.00736 -0.00980 -0.00238 0.02724 D152 0.00429 0.00007 0.00059 0.00011 0.00069 0.00498 D153 -3.11704 0.00012 0.00077 0.00048 0.00123 -3.11581 D154 -0.02069 -0.00003 0.00153 -0.00207 -0.00052 -0.02122 D155 3.12447 -0.00008 0.00227 -0.00318 -0.00092 3.12356 D156 3.11785 0.00023 0.00406 -0.00380 0.00028 3.11814 D157 -0.02017 0.00018 0.00480 -0.00492 -0.00011 -0.02028 D158 0.00758 0.00006 0.00106 -0.00062 0.00044 0.00801 D159 -3.13559 -0.00001 0.00136 -0.00153 -0.00018 -3.13577 D160 -3.13762 0.00011 0.00032 0.00051 0.00083 -3.13678 D161 0.00241 0.00004 0.00061 -0.00040 0.00021 0.00262 D162 0.01123 -0.00004 -0.00282 0.00304 0.00021 0.01144 D163 3.13718 0.00001 -0.00116 0.00133 0.00018 3.13736 D164 -3.12880 0.00003 -0.00312 0.00396 0.00083 -3.12797 D165 -0.00284 0.00008 -0.00146 0.00225 0.00080 -0.00205 D166 -0.01726 -0.00003 0.00200 -0.00280 -0.00078 -0.01804 D167 3.10400 -0.00007 0.00183 -0.00319 -0.00133 3.10267 D168 3.13991 -0.00008 0.00033 -0.00107 -0.00074 3.13917 D169 -0.02202 -0.00012 0.00016 -0.00146 -0.00129 -0.02331 Item Value Threshold Converged? Maximum Force 0.002575 0.000450 NO RMS Force 0.000386 0.000300 NO Maximum Displacement 0.077573 0.001800 NO RMS Displacement 0.018520 0.001200 NO Predicted change in Energy=-1.406793D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C24H25OP Framework group C1[X(C24H25OP)] Deg. of freedom 147 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 0.001465 0.008845 -0.244765 2 6 0 -0.942339 -0.312687 -1.892251 3 6 0 -2.232903 0.188460 -1.260655 4 6 0 -3.393299 -0.816841 -1.086129 5 6 0 -4.674490 0.043947 -0.873925 6 6 0 -4.230075 1.514227 -1.089926 7 6 0 -2.932272 1.397113 -1.903317 8 1 0 -3.157489 1.169395 -2.955720 9 1 0 -2.307041 2.296596 -1.880869 10 1 0 -4.998468 2.124969 -1.575816 11 1 0 -3.994419 1.977034 -0.125620 12 1 0 -5.441680 -0.237210 -1.604739 13 1 0 -5.114548 -0.104372 0.117387 14 1 0 -3.194985 -1.511865 -0.266490 15 1 0 -3.489038 -1.416110 -2.000243 16 8 0 -1.665690 0.589960 0.010401 17 1 0 -0.925531 -1.349669 -2.240302 18 1 0 -0.561665 0.327294 -2.696062 19 6 0 1.718685 -0.107345 -1.118840 20 6 0 2.677879 0.915509 -1.081177 21 6 0 3.843738 0.851964 -1.850551 22 6 0 4.083933 -0.240855 -2.679854 23 6 0 3.140504 -1.268386 -2.741077 24 6 0 1.973946 -1.191982 -1.981592 25 1 0 1.255955 -2.004592 -2.056676 26 1 0 3.308808 -2.128363 -3.385021 27 1 0 4.989742 -0.288981 -3.278732 28 1 0 4.563827 1.665095 -1.797185 29 1 0 2.523791 1.783465 -0.450263 30 6 0 -0.025223 -1.527001 0.794206 31 6 0 1.023471 -2.457920 0.834177 32 6 0 0.947638 -3.582488 1.657774 33 6 0 -0.169128 -3.789660 2.466782 34 6 0 -1.207784 -2.858218 2.454221 35 6 0 -1.136853 -1.736989 1.627437 36 1 0 -1.938860 -1.007321 1.627180 37 1 0 -2.076550 -2.999787 3.092026 38 1 0 -0.226035 -4.666174 3.107034 39 1 0 1.770530 -4.292691 1.669305 40 1 0 1.911106 -2.306958 0.231412 41 6 0 0.534530 1.355116 0.959116 42 6 0 1.526397 1.083472 1.910414 43 6 0 1.927874 2.060225 2.824309 44 6 0 1.358758 3.333016 2.782092 45 6 0 0.380315 3.618287 1.827427 46 6 0 -0.035932 2.634623 0.930626 47 1 0 -0.821601 2.852749 0.216080 48 1 0 -0.071604 4.606516 1.789734 49 1 0 1.672352 4.097656 3.488102 50 1 0 2.687325 1.823566 3.565308 51 1 0 1.995404 0.103883 1.942721 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2136783 0.1704729 0.1593637 Standard basis: 6-31G(d) (6D, 7F) There are 444 symmetry adapted cartesian basis functions of A symmetry. There are 444 symmetry adapted basis functions of A symmetry. 444 basis functions, 852 primitive gaussians, 444 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2522.8030689323 Hartrees. NAtoms= 51 NActive= 51 NUniq= 51 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= 444 RedAO= T EigKep= 4.77D-04 NBF= 444 NBsUse= 444 1.00D-06 EigRej= -1.00D+00 NBFU= 444 Initial guess from the checkpoint file: "/scratch/webmo-5066/610391/Gau-1195.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999994 -0.002481 -0.000402 -0.002206 Ang= -0.38 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1346.14124806 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0083 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 -0.000395817 0.001401256 0.000732361 2 6 0.001081247 0.003130758 -0.001226837 3 6 0.000476510 -0.000327256 -0.001369661 4 6 0.000447475 -0.000322958 0.000793752 5 6 -0.001132178 -0.000346454 0.000830081 6 6 -0.000121014 0.000379968 -0.001132372 7 6 -0.000270835 0.000061558 0.001447894 8 1 0.000036473 0.000150476 -0.000177589 9 1 0.000073526 -0.000202273 -0.000175367 10 1 -0.000245621 0.000172737 0.000081555 11 1 0.000505398 -0.000071395 0.000130043 12 1 0.000256680 -0.000385028 -0.000161127 13 1 -0.000045413 0.000252290 -0.000313249 14 1 0.000142913 -0.000009073 0.000169392 15 1 -0.000014770 -0.000058978 -0.000179842 16 8 -0.000216064 -0.002321254 0.001697559 17 1 0.000017877 -0.000610076 -0.000634165 18 1 -0.000328245 -0.000363740 0.000464598 19 6 -0.000466757 -0.001084656 -0.000442946 20 6 0.000388694 -0.000004123 0.000130973 21 6 -0.000311978 0.000690223 -0.000047185 22 6 0.000017948 0.000429620 -0.000109453 23 6 -0.000238741 -0.000324961 0.000381235 24 6 -0.000003755 -0.000064149 0.000239903 25 1 -0.000007035 0.000140586 0.000231301 26 1 -0.000037857 0.000038205 -0.000100012 27 1 -0.000100927 -0.000186998 -0.000111707 28 1 -0.000035953 0.000017564 0.000136197 29 1 0.000103201 -0.000156184 0.000204631 30 6 0.000668025 -0.000253015 0.000554971 31 6 -0.000172015 0.000716052 -0.000321377 32 6 -0.000229544 -0.000339593 -0.000491261 33 6 -0.000286938 -0.000260088 -0.000075006 34 6 0.000225007 0.000091215 0.000077060 35 6 0.000438457 -0.000410025 0.000046054 36 1 -0.000299493 0.000436932 -0.000274525 37 1 -0.000070933 0.000009130 0.000032886 38 1 0.000040281 0.000009015 -0.000050479 39 1 0.000050340 -0.000047199 0.000050542 40 1 -0.000037743 -0.000345442 0.000110934 41 6 -0.000018235 0.000161455 0.001051662 42 6 -0.000449889 0.000397892 -0.001741020 43 6 -0.001039880 -0.000631945 0.000459961 44 6 0.000979692 0.000571754 0.000804546 45 6 0.000768049 0.000398127 -0.001916394 46 6 -0.000396078 0.000057486 0.000891163 47 1 0.000019383 -0.000202228 -0.000667755 48 1 -0.000142555 0.000079670 0.000001953 49 1 -0.000070242 -0.000060818 -0.000095998 50 1 0.000083729 0.000041822 -0.000009344 51 1 0.000365599 -0.000445880 0.000071465 ------------------------------------------------------------------- Cartesian Forces: Max 0.003130758 RMS 0.000599756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002020989 RMS 0.000343907 Search for a local minimum. Step number 24 out of a maximum of 306 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 22 23 24 DE= -1.80D-04 DEPred=-1.41D-04 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 2.10D-01 DXNew= 4.5875D+00 6.3065D-01 Trust test= 1.28D+00 RLast= 2.10D-01 DXMaxT set to 2.73D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00012 0.00151 0.00451 0.00670 0.00968 Eigenvalues --- 0.01184 0.01726 0.01790 0.01918 0.02015 Eigenvalues --- 0.02116 0.02199 0.02601 0.02795 0.02825 Eigenvalues --- 0.02847 0.02849 0.02852 0.02854 0.02855 Eigenvalues --- 0.02856 0.02856 0.02856 0.02856 0.02857 Eigenvalues --- 0.02857 0.02857 0.02858 0.02859 0.02860 Eigenvalues --- 0.02864 0.02873 0.02896 0.02969 0.03013 Eigenvalues --- 0.03100 0.03541 0.03789 0.04071 0.04130 Eigenvalues --- 0.04350 0.04687 0.04745 0.04944 0.05315 Eigenvalues --- 0.05425 0.05584 0.05700 0.06218 0.06489 Eigenvalues --- 0.06817 0.06946 0.07211 0.07320 0.07616 Eigenvalues --- 0.08720 0.09133 0.10292 0.11216 0.11812 Eigenvalues --- 0.12543 0.14179 0.14901 0.15943 0.15992 Eigenvalues --- 0.15996 0.15999 0.16000 0.16000 0.16001 Eigenvalues --- 0.16006 0.16014 0.16037 0.16060 0.16078 Eigenvalues --- 0.16136 0.16196 0.16515 0.19716 0.20037 Eigenvalues --- 0.20588 0.21738 0.21983 0.22005 0.22018 Eigenvalues --- 0.22020 0.22026 0.22108 0.22937 0.23188 Eigenvalues --- 0.23438 0.23981 0.24707 0.25841 0.26679 Eigenvalues --- 0.26963 0.28041 0.28186 0.28880 0.29107 Eigenvalues --- 0.30159 0.30575 0.31905 0.31927 0.31958 Eigenvalues --- 0.31984 0.32043 0.32113 0.32155 0.32284 Eigenvalues --- 0.32319 0.32589 0.32672 0.32763 0.33239 Eigenvalues --- 0.33244 0.33246 0.33251 0.33254 0.33259 Eigenvalues --- 0.33262 0.33270 0.33454 0.33589 0.33725 Eigenvalues --- 0.34076 0.34832 0.39698 0.42740 0.50452 Eigenvalues --- 0.50578 0.50717 0.51143 0.51242 0.52439 Eigenvalues --- 0.55838 0.56218 0.56572 0.56679 0.56734 Eigenvalues --- 0.56743 0.56774 0.56806 0.56860 0.57224 Eigenvalues --- 0.57321 0.58586 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-6.97719783D-04. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.94881 0.10732 -2.00000 -0.05613 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.12784818 RMS(Int)= 0.01766551 Iteration 2 RMS(Cart)= 0.01785782 RMS(Int)= 0.00167252 Iteration 3 RMS(Cart)= 0.00045892 RMS(Int)= 0.00161363 Iteration 4 RMS(Cart)= 0.00000029 RMS(Int)= 0.00161363 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.63906 -0.00131 -0.00525 -0.01339 -0.02111 3.61795 R2 3.37104 0.00133 0.00520 0.01346 0.01641 3.38744 R3 3.64788 0.00019 0.01415 0.00466 0.01881 3.66670 R4 3.50441 0.00035 -0.00074 0.00284 0.00210 3.50650 R5 3.55848 0.00109 -0.00623 -0.00449 -0.01071 3.54776 R6 2.87562 0.00005 -0.00444 0.00039 -0.00105 2.87458 R7 2.06729 0.00008 0.00113 0.00028 0.00142 2.06871 R8 2.07061 -0.00017 -0.00054 -0.00054 -0.00108 2.06953 R9 2.91998 0.00066 -0.01820 0.00066 -0.01785 2.90213 R10 2.90488 0.00014 0.00275 -0.00080 0.00320 2.90808 R11 2.73751 -0.00023 -0.00391 -0.00305 -0.00406 2.73344 R12 2.94424 -0.00068 -0.00487 -0.00565 -0.01191 2.93233 R13 2.06508 -0.00013 0.00263 -0.00023 0.00241 2.06749 R14 2.07345 -0.00013 0.00288 0.00048 0.00335 2.07680 R15 2.93114 0.00059 0.01199 0.00664 0.01807 2.94921 R16 2.07157 -0.00006 -0.00099 -0.00073 -0.00172 2.06985 R17 2.06867 -0.00005 0.00013 -0.00019 -0.00006 2.06861 R18 2.90281 -0.00012 0.00598 0.00109 0.00808 2.91089 R19 2.06968 -0.00006 -0.00019 -0.00038 -0.00057 2.06911 R20 2.06975 0.00011 -0.00145 0.00016 -0.00128 2.06847 R21 2.07881 -0.00014 -0.00076 -0.00053 -0.00129 2.07752 R22 2.07051 -0.00008 0.00062 -0.00047 0.00015 2.07066 R23 2.65081 0.00013 -0.00296 0.00045 -0.00247 2.64834 R24 2.66306 0.00043 0.00103 0.00074 0.00180 2.66486 R25 2.64238 0.00075 0.00162 0.00093 0.00255 2.64493 R26 2.04854 -0.00006 0.00188 0.00009 0.00197 2.05051 R27 2.63187 0.00015 -0.00140 0.00009 -0.00135 2.63052 R28 2.05499 -0.00006 0.00061 -0.00019 0.00042 2.05541 R29 2.63861 0.00043 0.00153 0.00037 0.00187 2.64047 R30 2.05404 -0.00003 0.00039 -0.00011 0.00028 2.05432 R31 2.63447 0.00022 -0.00115 0.00028 -0.00087 2.63359 R32 2.05498 -0.00003 0.00054 -0.00010 0.00043 2.05542 R33 2.05406 0.00001 0.00134 -0.00004 0.00130 2.05536 R34 2.65099 0.00058 0.00199 0.00094 0.00295 2.65394 R35 2.65511 0.00001 0.00082 0.00015 0.00099 2.65610 R36 2.63799 0.00065 -0.00235 0.00082 -0.00154 2.63645 R37 2.04755 -0.00024 0.00035 -0.00063 -0.00028 2.04727 R38 2.63519 0.00012 0.00097 -0.00009 0.00087 2.63606 R39 2.05422 -0.00006 0.00054 -0.00024 0.00030 2.05452 R40 2.63652 0.00032 -0.00177 0.00035 -0.00143 2.63509 R41 2.05402 -0.00000 0.00022 -0.00003 0.00019 2.05421 R42 2.63599 0.00006 0.00148 -0.00025 0.00123 2.63722 R43 2.05415 -0.00005 0.00055 -0.00021 0.00034 2.05449 R44 2.04896 -0.00030 0.00040 -0.00123 -0.00082 2.04814 R45 2.64734 0.00132 0.00046 0.00234 0.00281 2.65016 R46 2.64789 0.00059 -0.00500 -0.00006 -0.00505 2.64285 R47 2.63915 -0.00059 0.00003 -0.00170 -0.00167 2.63748 R48 2.05329 -0.00011 -0.00099 -0.00018 -0.00117 2.05212 R49 2.63593 0.00072 -0.00027 0.00163 0.00135 2.63728 R50 2.05438 -0.00003 0.00023 -0.00017 0.00006 2.05444 R51 2.63894 -0.00079 -0.00024 -0.00155 -0.00181 2.63713 R52 2.05404 0.00002 0.00032 -0.00005 0.00026 2.05430 R53 2.63555 0.00161 0.00009 0.00238 0.00246 2.63801 R54 2.05472 -0.00008 0.00045 -0.00035 0.00010 2.05482 R55 2.04879 -0.00063 -0.00191 -0.00045 -0.00236 2.04643 A1 1.28568 -0.00010 -0.00042 0.00085 0.00297 1.28864 A2 1.60936 -0.00003 -0.01488 -0.00480 -0.01678 1.59258 A3 1.91132 0.00045 0.02353 0.02172 0.04562 1.95693 A4 2.50658 0.00068 -0.02755 -0.02415 -0.05385 2.45273 A5 2.72816 0.00024 0.02051 0.02269 0.04094 2.76910 A6 1.74792 -0.00061 -0.01472 -0.01880 -0.03306 1.71486 A7 1.51098 0.00082 0.01678 0.00784 0.02683 1.53781 A8 1.78917 0.00034 -0.01150 -0.00644 -0.01696 1.77221 A9 1.65158 -0.00028 0.00021 0.00065 -0.00392 1.64766 A10 1.81110 -0.00108 0.01316 0.00558 0.01991 1.83100 A11 1.57638 0.00056 0.00290 0.00286 0.00428 1.58066 A12 2.00747 -0.00066 -0.02372 -0.01026 -0.03403 1.97345 A13 1.93886 0.00027 0.01239 0.00474 0.01755 1.95641 A14 2.04571 -0.00061 -0.00495 -0.00351 -0.00789 2.03782 A15 1.98972 0.00034 0.01588 0.00572 0.02116 2.01088 A16 1.89116 0.00015 -0.00135 0.00074 -0.00067 1.89049 A17 2.05954 0.00007 -0.00290 -0.00318 -0.00342 2.05612 A18 2.06153 -0.00014 0.00767 -0.00096 0.00795 2.06948 A19 1.69449 -0.00013 0.00249 0.00176 0.00423 1.69872 A20 1.78964 -0.00009 -0.00925 -0.00547 -0.01887 1.77078 A21 1.95548 -0.00003 0.00111 0.00373 0.00487 1.96035 A22 1.90397 0.00037 0.00231 0.00614 0.00878 1.91276 A23 1.84780 0.00003 -0.00187 -0.00166 -0.01591 1.83189 A24 1.94145 -0.00002 0.02015 0.00276 0.02752 1.96896 A25 1.90368 0.00009 -0.02187 -0.00176 -0.02102 1.88266 A26 1.98063 -0.00005 0.00921 -0.00098 0.01189 1.99252 A27 1.92141 -0.00001 -0.00884 0.00086 -0.00530 1.91611 A28 1.86851 -0.00003 0.00184 0.00072 0.00082 1.86934 A29 1.84328 -0.00001 0.00412 0.00098 -0.00734 1.83595 A30 1.92090 0.00007 0.00363 0.00673 0.01402 1.93492 A31 1.95956 -0.00001 -0.01131 -0.00749 -0.01582 1.94374 A32 1.92922 0.00013 0.01716 0.00858 0.02973 1.95895 A33 1.94950 -0.00014 -0.01446 -0.00941 -0.02097 1.92852 A34 1.86254 -0.00003 0.00162 0.00105 0.00092 1.86346 A35 1.81681 0.00003 0.02222 0.00591 0.01901 1.83582 A36 1.97072 0.00002 -0.00133 -0.00097 0.00153 1.97225 A37 1.91726 0.00002 -0.00849 -0.00039 -0.00747 1.90979 A38 1.98269 -0.00020 -0.00672 -0.00690 -0.01114 1.97155 A39 1.89298 0.00023 -0.00304 0.00492 0.00473 1.89771 A40 1.88170 -0.00007 -0.00257 -0.00205 -0.00624 1.87545 A41 1.79564 -0.00017 0.00592 0.00294 0.00364 1.79928 A42 1.90747 0.00015 -0.00279 0.00044 -0.00178 1.90569 A43 1.95767 -0.00006 0.00352 -0.00255 0.00350 1.96117 A44 1.92771 0.00016 0.00350 0.00273 0.00659 1.93430 A45 1.99180 -0.00006 -0.00675 -0.00420 -0.00840 1.98340 A46 1.88217 -0.00001 -0.00295 0.00085 -0.00298 1.87919 A47 1.72151 -0.00034 -0.00095 -0.00645 -0.00922 1.71229 A48 2.15585 -0.00001 -0.00533 -0.00142 -0.00704 2.14881 A49 2.07678 0.00004 0.00230 0.00069 0.00265 2.07943 A50 2.04182 -0.00006 0.00026 -0.00116 -0.00105 2.04077 A51 2.12025 0.00008 0.00067 0.00093 0.00168 2.12193 A52 2.09701 -0.00029 0.00173 -0.00143 0.00025 2.09726 A53 2.06591 0.00021 -0.00239 0.00049 -0.00194 2.06398 A54 2.10260 -0.00013 -0.00045 -0.00048 -0.00092 2.10168 A55 2.08418 0.00014 -0.00057 0.00057 -0.00001 2.08417 A56 2.09641 -0.00001 0.00102 -0.00009 0.00093 2.09733 A57 2.07946 0.00006 -0.00029 0.00001 -0.00031 2.07915 A58 2.10196 0.00007 0.00005 0.00062 0.00069 2.10265 A59 2.10172 -0.00013 0.00021 -0.00062 -0.00039 2.10132 A60 2.09574 0.00000 0.00039 0.00007 0.00046 2.09620 A61 2.09827 -0.00009 -0.00048 -0.00054 -0.00102 2.09725 A62 2.08915 0.00008 0.00010 0.00047 0.00057 2.08972 A63 2.12619 0.00005 -0.00047 0.00052 0.00012 2.12631 A64 2.09214 0.00008 -0.00218 0.00074 -0.00148 2.09066 A65 2.06477 -0.00013 0.00266 -0.00125 0.00136 2.06614 A66 2.15891 0.00067 -0.00564 -0.00039 -0.00622 2.15269 A67 2.05716 -0.00058 0.00759 0.00106 0.00843 2.06559 A68 2.06618 -0.00009 -0.00259 -0.00119 -0.00387 2.06231 A69 2.10689 -0.00009 0.00196 0.00055 0.00255 2.10945 A70 2.09913 0.00025 -0.00305 0.00131 -0.00177 2.09737 A71 2.07710 -0.00016 0.00108 -0.00184 -0.00078 2.07632 A72 2.10072 -0.00001 0.00021 -0.00011 0.00010 2.10081 A73 2.08455 0.00005 -0.00052 0.00027 -0.00025 2.08430 A74 2.09789 -0.00005 0.00031 -0.00015 0.00016 2.09804 A75 2.08494 -0.00005 -0.00100 -0.00025 -0.00127 2.08367 A76 2.09840 0.00005 -0.00043 0.00032 -0.00010 2.09830 A77 2.09982 0.00000 0.00142 -0.00008 0.00135 2.10117 A78 2.09915 0.00008 0.00114 0.00014 0.00128 2.10042 A79 2.09758 -0.00007 0.00071 -0.00032 0.00038 2.09797 A80 2.08645 -0.00001 -0.00186 0.00018 -0.00168 2.08477 A81 2.10815 0.00016 0.00020 0.00084 0.00108 2.10924 A82 2.07659 -0.00053 0.00075 -0.00266 -0.00195 2.07464 A83 2.09839 0.00036 -0.00099 0.00178 0.00075 2.09914 A84 2.08970 -0.00130 -0.01976 -0.00038 -0.02027 2.06944 A85 2.12303 0.00202 0.01687 0.00058 0.01730 2.14034 A86 2.07045 -0.00072 0.00305 -0.00020 0.00278 2.07323 A87 2.10863 0.00033 -0.00081 -0.00053 -0.00130 2.10733 A88 2.09511 -0.00026 0.00106 -0.00047 0.00057 2.09568 A89 2.07944 -0.00007 -0.00025 0.00100 0.00073 2.08017 A90 2.09564 0.00024 -0.00168 0.00072 -0.00096 2.09469 A91 2.08817 -0.00003 0.00183 -0.00001 0.00182 2.08999 A92 2.09936 -0.00021 -0.00015 -0.00071 -0.00086 2.09850 A93 2.08629 0.00004 0.00063 0.00037 0.00098 2.08727 A94 2.09963 -0.00015 0.00137 -0.00120 0.00017 2.09980 A95 2.09726 0.00011 -0.00200 0.00083 -0.00116 2.09610 A96 2.09974 -0.00003 0.00093 -0.00066 0.00026 2.10000 A97 2.09506 0.00002 -0.00262 0.00117 -0.00145 2.09362 A98 2.08828 0.00001 0.00166 -0.00048 0.00118 2.08945 A99 2.10536 0.00014 -0.00223 0.00031 -0.00189 2.10346 A100 2.08535 0.00011 -0.00099 0.00027 -0.00074 2.08462 A101 2.09229 -0.00025 0.00323 -0.00063 0.00258 2.09487 D1 -0.06334 -0.00012 0.02273 -0.00603 0.01604 -0.04730 D2 -2.16609 0.00046 0.03358 -0.00070 0.03179 -2.13431 D3 1.96098 0.00055 0.04357 0.00235 0.04480 2.00578 D4 -2.86770 -0.00052 -0.01422 -0.03787 -0.05087 -2.91856 D5 1.31273 0.00006 -0.00337 -0.03254 -0.03512 1.27761 D6 -0.84338 0.00015 0.00662 -0.02948 -0.02210 -0.86548 D7 1.59853 -0.00093 0.00042 -0.03199 -0.03151 1.56702 D8 -0.50422 -0.00035 0.01127 -0.02666 -0.01577 -0.51999 D9 -2.66033 -0.00027 0.02126 -0.02360 -0.00275 -2.66309 D10 -1.10727 -0.00084 -0.04370 -0.05066 -0.09268 -1.19994 D11 3.07316 -0.00026 -0.03285 -0.04533 -0.07693 2.99623 D12 0.91705 -0.00018 -0.02286 -0.04227 -0.06391 0.85314 D13 0.06730 0.00013 -0.02418 0.00643 -0.01706 0.05024 D14 1.03391 -0.00074 -0.10851 -0.04994 -0.16007 0.87384 D15 -1.80934 -0.00049 -0.05246 -0.02109 -0.07324 -1.88258 D16 2.66944 0.00046 -0.06909 -0.02845 -0.09782 2.57162 D17 2.15370 -0.00038 -0.11861 -0.04193 -0.16219 1.99151 D18 -0.84186 -0.00012 -0.09458 -0.02618 -0.12244 -0.96429 D19 1.24236 0.00043 -0.04299 0.00818 -0.03292 1.20943 D20 -1.75320 0.00069 -0.01896 0.02394 0.00683 -1.74637 D21 -2.20014 0.00012 -0.09958 -0.02153 -0.12128 -2.32142 D22 1.08749 0.00038 -0.07555 -0.00577 -0.08153 1.00596 D23 -0.36368 -0.00102 -0.08756 -0.01652 -0.10409 -0.46777 D24 2.92395 -0.00076 -0.06353 -0.00077 -0.06434 2.85961 D25 1.69181 0.00014 0.13123 0.01195 0.14314 1.83494 D26 -1.49696 -0.00011 0.11322 -0.00157 0.11156 -1.38540 D27 3.02052 -0.00012 0.12861 0.00892 0.13799 -3.12468 D28 -0.16825 -0.00037 0.11059 -0.00460 0.10641 -0.06184 D29 0.00019 -0.00008 0.14547 0.01388 0.15674 0.15693 D30 3.09461 -0.00033 0.12746 0.00036 0.12516 -3.06342 D31 -1.71054 0.00040 0.14498 0.01354 0.16079 -1.54974 D32 1.38388 0.00015 0.12696 0.00002 0.12922 1.51309 D33 -2.87070 0.00008 0.12981 0.02563 0.15343 -2.71727 D34 0.26942 0.00005 0.15354 0.02391 0.17539 0.44481 D35 2.43162 -0.00043 0.07337 -0.01282 0.06224 2.49386 D36 -0.71144 -0.00046 0.09709 -0.01454 0.08420 -0.62724 D37 -1.12391 -0.00014 0.09488 0.01049 0.10569 -1.01822 D38 2.01621 -0.00018 0.11860 0.00877 0.12765 2.14386 D39 0.69297 -0.00002 0.08489 0.00478 0.08977 0.78274 D40 -2.45009 -0.00005 0.10862 0.00306 0.11172 -2.33836 D41 -2.01251 0.00027 -0.02858 0.00329 -0.02596 -2.03847 D42 2.10194 0.00047 -0.01937 0.01576 -0.00197 2.09998 D43 0.07544 0.00017 -0.02681 0.00761 -0.01867 0.05677 D44 0.05716 -0.00034 -0.05588 -0.00794 -0.06495 -0.00779 D45 -2.11157 -0.00014 -0.04666 0.00453 -0.04095 -2.15252 D46 2.14511 -0.00044 -0.05411 -0.00362 -0.05766 2.08745 D47 2.29233 -0.00036 -0.04679 -0.00451 -0.05230 2.24002 D48 0.12360 -0.00016 -0.03758 0.00796 -0.02831 0.09529 D49 -1.90290 -0.00046 -0.04502 -0.00019 -0.04502 -1.94792 D50 -2.82663 0.00006 -0.12282 -0.03329 -0.15546 -2.98209 D51 1.29750 0.00012 -0.14483 -0.03265 -0.17619 1.12131 D52 -0.75959 0.00011 -0.14566 -0.03408 -0.18017 -0.93976 D53 -0.52823 -0.00016 -0.12299 -0.04203 -0.16410 -0.69234 D54 -2.68729 -0.00010 -0.14499 -0.04140 -0.18483 -2.87212 D55 1.53881 -0.00010 -0.14583 -0.04283 -0.18881 1.35000 D56 1.51101 0.00021 -0.12502 -0.03625 -0.16233 1.34867 D57 -0.64805 0.00027 -0.14703 -0.03562 -0.18306 -0.83111 D58 -2.70514 0.00027 -0.14786 -0.03705 -0.18704 -2.89218 D59 3.05209 0.00008 0.01341 -0.00261 0.00892 3.06100 D60 1.00355 -0.00008 0.00759 -0.00744 0.00027 1.00382 D61 -1.08288 -0.00013 0.01092 -0.00718 0.00298 -1.07990 D62 0.75489 0.00017 0.01988 0.00748 0.02461 0.77950 D63 -1.29365 0.00001 0.01406 0.00266 0.01597 -1.27768 D64 2.90310 -0.00004 0.01739 0.00292 0.01868 2.92178 D65 -1.32087 0.00009 0.02238 0.00330 0.02497 -1.29590 D66 2.91378 -0.00008 0.01656 -0.00152 0.01633 2.93010 D67 0.82734 -0.00012 0.01988 -0.00126 0.01904 0.84638 D68 -0.08239 -0.00012 0.02960 -0.00760 0.02114 -0.06125 D69 2.08372 -0.00013 0.02814 -0.00870 0.02170 2.10543 D70 -2.23025 -0.00004 0.01892 -0.00969 0.00667 -2.22357 D71 0.10591 0.00002 0.17710 0.06004 0.23569 0.34160 D72 2.18855 0.00020 0.20166 0.07433 0.27443 2.46298 D73 -2.02266 0.00021 0.19887 0.07534 0.27464 -1.74802 D74 2.24014 -0.00001 0.20646 0.06174 0.26633 2.50647 D75 -1.96040 0.00017 0.23102 0.07602 0.30507 -1.65533 D76 0.11157 0.00017 0.22822 0.07703 0.30528 0.41685 D77 -1.94932 -0.00010 0.20874 0.06261 0.27160 -1.67772 D78 0.13333 0.00008 0.23330 0.07690 0.31034 0.44366 D79 2.20530 0.00009 0.23051 0.07791 0.31055 2.51585 D80 0.35906 0.00015 -0.16259 -0.05490 -0.21680 0.14226 D81 2.51735 -0.00007 -0.15672 -0.05997 -0.21671 2.30065 D82 -1.66482 -0.00014 -0.16688 -0.06351 -0.22882 -1.89365 D83 -1.71807 0.00000 -0.17819 -0.06801 -0.24532 -1.96339 D84 0.44022 -0.00022 -0.17232 -0.07308 -0.24522 0.19500 D85 2.54123 -0.00029 -0.18249 -0.07662 -0.25733 2.28389 D86 2.49410 0.00005 -0.18228 -0.06891 -0.25215 2.24195 D87 -1.63080 -0.00017 -0.17641 -0.07398 -0.25205 -1.88285 D88 0.47021 -0.00024 -0.18657 -0.07751 -0.26417 0.20604 D89 -0.69287 -0.00021 0.09031 0.02920 0.12156 -0.57131 D90 1.34129 -0.00005 0.09177 0.03248 0.12440 1.46568 D91 -2.81812 0.00001 0.08572 0.03266 0.11945 -2.69867 D92 -2.84337 -0.00013 0.08066 0.03039 0.11322 -2.73014 D93 -0.80922 0.00003 0.08212 0.03367 0.11606 -0.69315 D94 1.31457 0.00009 0.07607 0.03384 0.11112 1.42568 D95 1.34798 -0.00007 0.09035 0.03394 0.12486 1.47284 D96 -2.90105 0.00009 0.09180 0.03722 0.12770 -2.77336 D97 -0.77727 0.00015 0.08576 0.03739 0.12275 -0.65452 D98 -3.01402 0.00015 0.02374 0.01165 0.03527 -2.97874 D99 0.12202 0.00006 0.02566 0.00957 0.03513 0.15715 D100 -0.01575 -0.00010 0.00031 -0.00367 -0.00335 -0.01911 D101 3.12028 -0.00019 0.00223 -0.00575 -0.00350 3.11679 D102 3.03250 -0.00005 -0.02696 -0.00958 -0.03668 2.99582 D103 -0.12349 -0.00003 -0.02637 -0.00933 -0.03582 -0.15931 D104 0.02747 0.00019 -0.00405 0.00519 0.00116 0.02863 D105 -3.12852 0.00021 -0.00346 0.00544 0.00202 -3.12650 D106 -0.00170 -0.00007 0.00267 -0.00066 0.00199 0.00029 D107 3.13911 -0.00003 0.00479 -0.00025 0.00454 -3.13953 D108 -3.13783 0.00002 0.00077 0.00140 0.00213 -3.13571 D109 0.00298 0.00006 0.00289 0.00181 0.00467 0.00765 D110 0.00830 0.00015 -0.00197 0.00364 0.00168 0.00999 D111 3.14008 0.00015 -0.00512 0.00490 -0.00021 3.13987 D112 -3.13251 0.00011 -0.00410 0.00322 -0.00088 -3.13339 D113 -0.00073 0.00011 -0.00725 0.00449 -0.00277 -0.00350 D114 0.00314 -0.00006 -0.00169 -0.00215 -0.00382 -0.00068 D115 3.13834 -0.00006 -0.00037 -0.00145 -0.00184 3.13650 D116 -3.12864 -0.00006 0.00146 -0.00342 -0.00194 -3.13058 D117 0.00656 -0.00006 0.00278 -0.00272 0.00005 0.00661 D118 -0.02167 -0.00012 0.00481 -0.00238 0.00240 -0.01927 D119 3.13410 -0.00014 0.00427 -0.00264 0.00158 3.13568 D120 3.12629 -0.00012 0.00351 -0.00308 0.00043 3.12671 D121 -0.00113 -0.00014 0.00296 -0.00333 -0.00039 -0.00152 D122 3.12165 -0.00027 -0.01555 -0.01275 -0.02812 3.09353 D123 -0.00846 -0.00027 -0.01479 -0.01426 -0.02890 -0.03736 D124 0.02746 -0.00000 0.00234 0.00078 0.00309 0.03055 D125 -3.10265 -0.00001 0.00311 -0.00074 0.00231 -3.10034 D126 -3.11927 0.00017 0.01195 0.01046 0.02255 -3.09672 D127 0.01158 0.00003 0.00788 0.00594 0.01394 0.02552 D128 -0.02229 -0.00005 -0.00516 -0.00230 -0.00746 -0.02975 D129 3.10856 -0.00019 -0.00923 -0.00683 -0.01607 3.09249 D130 -0.01264 0.00005 0.00153 0.00092 0.00248 -0.01015 D131 3.13706 -0.00001 0.00277 -0.00088 0.00189 3.13896 D132 3.11761 0.00005 0.00075 0.00243 0.00325 3.12086 D133 -0.01587 0.00000 0.00199 0.00063 0.00265 -0.01322 D134 -0.00797 -0.00004 -0.00267 -0.00113 -0.00381 -0.01178 D135 3.14130 0.00001 -0.00116 0.00018 -0.00099 3.14031 D136 3.12545 0.00001 -0.00391 0.00068 -0.00321 3.12224 D137 -0.00846 0.00006 -0.00241 0.00200 -0.00040 -0.00886 D138 0.01313 -0.00000 -0.00017 -0.00039 -0.00056 0.01257 D139 -3.12441 0.00005 0.00225 0.00108 0.00335 -3.12106 D140 -3.13615 -0.00005 -0.00167 -0.00170 -0.00339 -3.13954 D141 0.00950 0.00000 0.00074 -0.00024 0.00052 0.01002 D142 0.00221 0.00005 0.00416 0.00214 0.00633 0.00854 D143 -3.12851 0.00020 0.00827 0.00675 0.01508 -3.11343 D144 3.13977 -0.00000 0.00177 0.00069 0.00246 -3.14096 D145 0.00905 0.00014 0.00588 0.00529 0.01121 0.02026 D146 -3.12842 -0.00009 0.02720 -0.00437 0.02251 -3.10591 D147 0.01544 -0.00032 0.03091 -0.01059 0.02006 0.03550 D148 0.01460 -0.00005 0.00408 -0.00270 0.00140 0.01600 D149 -3.12473 -0.00029 0.00779 -0.00892 -0.00105 -3.12578 D150 -3.13516 0.00011 -0.02362 0.00503 -0.01894 3.12908 D151 0.02724 0.00015 -0.02456 0.00817 -0.01668 0.01056 D152 0.00498 0.00007 -0.00033 0.00333 0.00304 0.00802 D153 -3.11581 0.00011 -0.00127 0.00647 0.00530 -3.11051 D154 -0.02122 -0.00002 -0.00337 -0.00036 -0.00379 -0.02500 D155 3.12356 -0.00005 -0.00489 -0.00060 -0.00548 3.11808 D156 3.11814 0.00021 -0.00704 0.00580 -0.00136 3.11677 D157 -0.02028 0.00018 -0.00856 0.00556 -0.00305 -0.02333 D158 0.00801 0.00006 -0.00111 0.00283 0.00176 0.00977 D159 -3.13577 0.00000 -0.00220 0.00114 -0.00103 -3.13680 D160 -3.13678 0.00010 0.00042 0.00306 0.00346 -3.13332 D161 0.00262 0.00004 -0.00067 0.00137 0.00067 0.00329 D162 0.01144 -0.00004 0.00485 -0.00220 0.00268 0.01412 D163 3.13736 0.00001 0.00281 -0.00053 0.00224 3.13960 D164 -3.12797 0.00002 0.00594 -0.00051 0.00546 -3.12251 D165 -0.00205 0.00006 0.00390 0.00116 0.00503 0.00298 D166 -0.01804 -0.00003 -0.00414 -0.00090 -0.00511 -0.02314 D167 3.10267 -0.00006 -0.00325 -0.00405 -0.00742 3.09525 D168 3.13917 -0.00007 -0.00207 -0.00258 -0.00465 3.13452 D169 -0.02331 -0.00011 -0.00118 -0.00572 -0.00696 -0.03027 Item Value Threshold Converged? Maximum Force 0.002021 0.000450 NO RMS Force 0.000344 0.000300 NO Maximum Displacement 0.589882 0.001800 NO RMS Displacement 0.132236 0.001200 NO Predicted change in Energy=-6.514052D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C24H25OP Framework group C1[X(C24H25OP)] Deg. of freedom 147 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 -0.008864 0.018575 -0.237328 2 6 0 -0.899990 -0.191083 -1.918812 3 6 0 -2.221470 0.218816 -1.286673 4 6 0 -3.355437 -0.816564 -1.261890 5 6 0 -4.605083 -0.030614 -0.783868 6 6 0 -4.267936 1.470885 -1.043632 7 6 0 -2.949571 1.456431 -1.840170 8 1 0 -3.142542 1.312457 -2.912859 9 1 0 -2.358699 2.372440 -1.728546 10 1 0 -5.072014 2.007123 -1.558186 11 1 0 -4.095651 1.975879 -0.087903 12 1 0 -5.500269 -0.354243 -1.325742 13 1 0 -4.800768 -0.201086 0.279585 14 1 0 -3.116763 -1.692551 -0.651428 15 1 0 -3.510302 -1.171738 -2.290316 16 8 0 -1.711784 0.507068 0.035984 17 1 0 -0.837493 -1.210344 -2.313271 18 1 0 -0.513149 0.496316 -2.678539 19 6 0 1.727714 -0.078259 -1.097449 20 6 0 2.621787 1.000057 -1.141035 21 6 0 3.777924 0.962165 -1.929000 22 6 0 4.070463 -0.160935 -2.697616 23 6 0 3.188675 -1.244712 -2.681349 24 6 0 2.033954 -1.194710 -1.902667 25 1 0 1.364394 -2.051746 -1.915255 26 1 0 3.398284 -2.128854 -3.279182 27 1 0 4.967359 -0.190709 -3.311194 28 1 0 4.448612 1.818423 -1.934960 29 1 0 2.425173 1.895174 -0.560076 30 6 0 -0.017800 -1.547219 0.758323 31 6 0 1.110925 -2.367769 0.916539 32 6 0 1.061786 -3.504645 1.723722 33 6 0 -0.111681 -3.839536 2.399505 34 6 0 -1.232284 -3.019461 2.272388 35 6 0 -1.185793 -1.882273 1.464791 36 1 0 -2.049014 -1.231474 1.387358 37 1 0 -2.147814 -3.257413 2.808266 38 1 0 -0.147717 -4.726537 3.026872 39 1 0 1.948830 -4.124625 1.827617 40 1 0 2.039642 -2.118345 0.417579 41 6 0 0.504582 1.358121 0.973707 42 6 0 1.580623 1.105329 1.836821 43 6 0 1.973390 2.052455 2.783739 44 6 0 1.312580 3.279329 2.859714 45 6 0 0.252305 3.545852 1.992406 46 6 0 -0.157826 2.586446 1.065001 47 1 0 -1.008338 2.781472 0.423660 48 1 0 -0.267925 4.499092 2.047702 49 1 0 1.617453 4.022233 3.592457 50 1 0 2.795725 1.830807 3.459431 51 1 0 2.119190 0.164446 1.774013 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2145573 0.1709425 0.1593629 Standard basis: 6-31G(d) (6D, 7F) There are 444 symmetry adapted cartesian basis functions of A symmetry. There are 444 symmetry adapted basis functions of A symmetry. 444 basis functions, 852 primitive gaussians, 444 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2524.4819638740 Hartrees. NAtoms= 51 NActive= 51 NUniq= 51 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= 444 RedAO= T EigKep= 4.84D-04 NBF= 444 NBsUse= 444 1.00D-06 EigRej= -1.00D+00 NBFU= 444 Initial guess from the checkpoint file: "/scratch/webmo-5066/610391/Gau-1195.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999907 -0.010489 0.000598 -0.008676 Ang= -1.56 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1346.14184383 A.U. after 13 cycles NFock= 13 Conv=0.39D-08 -V/T= 2.0083 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 -0.002208065 0.003533875 0.000486941 2 6 0.000671859 0.002000095 -0.001596663 3 6 0.000686528 0.001374527 -0.001359086 4 6 0.000392665 -0.001841622 0.001961041 5 6 -0.001459056 0.000526807 0.000440957 6 6 0.000486240 -0.000323631 -0.000876170 7 6 -0.000565034 0.000079881 0.000235528 8 1 0.000110027 -0.000018421 -0.000245126 9 1 -0.000039823 -0.000287332 -0.000200617 10 1 -0.000352685 0.000002936 0.000333631 11 1 0.000628261 0.000046978 0.000306518 12 1 0.000454823 0.000281417 0.000064200 13 1 -0.000428725 0.000080117 -0.000270132 14 1 0.000743391 0.000193364 -0.000458180 15 1 0.000069609 -0.000752629 -0.000336881 16 8 0.000625402 -0.001831737 0.001999519 17 1 -0.000089414 -0.000007174 -0.000265403 18 1 0.000120261 -0.000111669 0.000023640 19 6 -0.000892531 -0.003015957 0.000512244 20 6 0.000206018 0.001494873 -0.000174050 21 6 0.000655886 0.000238015 -0.000274712 22 6 -0.000432161 -0.000080618 0.000535777 23 6 -0.000634568 0.000305484 0.000168275 24 6 0.000946269 -0.000070757 0.000206931 25 1 -0.000054600 0.000062038 0.000115257 26 1 0.000061949 0.000057546 -0.000131905 27 1 -0.000034545 -0.000247510 -0.000203858 28 1 -0.000051560 -0.000055808 0.000260061 29 1 -0.000121676 -0.000359413 0.000129132 30 6 0.000858780 -0.001029356 -0.000477209 31 6 0.000233986 0.001034810 -0.000001755 32 6 -0.000345396 -0.000489037 -0.000530612 33 6 -0.000496083 -0.000052665 -0.000189362 34 6 0.000516723 0.000112204 0.000333794 35 6 0.000056786 -0.000362640 0.000252557 36 1 -0.000535976 0.000304700 -0.000442769 37 1 -0.000180686 0.000062690 -0.000003004 38 1 0.000092154 0.000046144 0.000018209 39 1 0.000137116 -0.000043091 0.000128889 40 1 -0.000337298 -0.000330794 0.000289624 41 6 -0.001871898 -0.001370267 0.000780632 42 6 0.000777396 0.000799735 -0.002097008 43 6 -0.000939304 -0.000639132 0.000474066 44 6 0.001060638 0.000405329 0.000620908 45 6 0.000691482 0.000379543 -0.001434156 46 6 0.000679813 0.000422325 0.000651896 47 1 0.000161159 -0.000131543 0.000051449 48 1 -0.000183090 -0.000087045 0.000221819 49 1 -0.000264659 0.000014233 -0.000054894 50 1 -0.000044460 0.000094834 0.000131240 51 1 0.000438070 -0.000414649 -0.000111185 ------------------------------------------------------------------- Cartesian Forces: Max 0.003533875 RMS 0.000772371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002370583 RMS 0.000387506 Search for a local minimum. Step number 25 out of a maximum of 306 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 24 25 DE= -5.96D-04 DEPred=-6.51D-04 R= 9.15D-01 TightC=F SS= 1.41D+00 RLast= 1.46D+00 DXNew= 4.5875D+00 4.3727D+00 Trust test= 9.15D-01 RLast= 1.46D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00041 0.00141 0.00419 0.00665 0.00947 Eigenvalues --- 0.01149 0.01732 0.01808 0.01933 0.02022 Eigenvalues --- 0.02128 0.02234 0.02595 0.02798 0.02824 Eigenvalues --- 0.02848 0.02849 0.02852 0.02855 0.02855 Eigenvalues --- 0.02856 0.02856 0.02856 0.02857 0.02857 Eigenvalues --- 0.02857 0.02858 0.02859 0.02859 0.02861 Eigenvalues --- 0.02866 0.02873 0.02894 0.02975 0.03020 Eigenvalues --- 0.03091 0.03576 0.03834 0.04065 0.04103 Eigenvalues --- 0.04283 0.04724 0.04776 0.04925 0.05338 Eigenvalues --- 0.05438 0.05597 0.05675 0.06129 0.06336 Eigenvalues --- 0.06844 0.07105 0.07145 0.07214 0.07541 Eigenvalues --- 0.08726 0.09098 0.10404 0.11248 0.11742 Eigenvalues --- 0.12678 0.14060 0.15130 0.15932 0.15991 Eigenvalues --- 0.15996 0.15999 0.16000 0.16000 0.16001 Eigenvalues --- 0.16007 0.16015 0.16034 0.16060 0.16080 Eigenvalues --- 0.16135 0.16208 0.16540 0.19700 0.19801 Eigenvalues --- 0.20449 0.21632 0.21980 0.22005 0.22018 Eigenvalues --- 0.22018 0.22026 0.22080 0.22986 0.23188 Eigenvalues --- 0.23424 0.23946 0.24774 0.25775 0.26716 Eigenvalues --- 0.26924 0.28001 0.28382 0.28766 0.29080 Eigenvalues --- 0.30143 0.30571 0.31909 0.31934 0.31962 Eigenvalues --- 0.31987 0.32035 0.32119 0.32158 0.32289 Eigenvalues --- 0.32322 0.32647 0.32675 0.32787 0.33239 Eigenvalues --- 0.33243 0.33246 0.33250 0.33254 0.33259 Eigenvalues --- 0.33262 0.33270 0.33452 0.33584 0.33728 Eigenvalues --- 0.34050 0.34828 0.39774 0.44090 0.50442 Eigenvalues --- 0.50566 0.50745 0.51136 0.51206 0.52377 Eigenvalues --- 0.55829 0.56175 0.56449 0.56678 0.56733 Eigenvalues --- 0.56744 0.56772 0.56801 0.56859 0.57207 Eigenvalues --- 0.57321 0.58654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-6.27857055D-04. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.72829 -0.19107 -0.62324 -0.42119 3.00000 RFO-DIIS coefs: -1.49279 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.14161312 RMS(Int)= 0.03962780 Iteration 2 RMS(Cart)= 0.04302960 RMS(Int)= 0.00331434 Iteration 3 RMS(Cart)= 0.00287847 RMS(Int)= 0.00213234 Iteration 4 RMS(Cart)= 0.00001077 RMS(Int)= 0.00213231 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00213231 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.61795 -0.00179 0.00810 -0.00324 0.00810 3.62605 R2 3.38744 0.00188 -0.01232 0.00427 -0.00527 3.38217 R3 3.66670 -0.00083 -0.01918 0.00341 -0.01577 3.65092 R4 3.50650 0.00086 0.00135 0.00050 0.00185 3.50835 R5 3.54776 0.00065 0.01400 -0.00365 0.01035 3.55812 R6 2.87458 0.00073 0.00427 -0.00053 -0.00003 2.87454 R7 2.06871 -0.00003 -0.00057 0.00010 -0.00047 2.06824 R8 2.06953 -0.00011 -0.00065 0.00014 -0.00051 2.06902 R9 2.90213 0.00206 0.03262 -0.00048 0.03293 2.93506 R10 2.90808 -0.00029 0.00248 -0.00040 0.00027 2.90835 R11 2.73344 -0.00047 0.00358 -0.00341 -0.00358 2.72986 R12 2.93233 -0.00106 -0.00458 -0.00013 -0.00246 2.92987 R13 2.06749 -0.00027 -0.00210 0.00027 -0.00183 2.06565 R14 2.07680 -0.00042 -0.00399 -0.00017 -0.00415 2.07265 R15 2.94921 -0.00002 -0.02011 0.00024 -0.01939 2.92982 R16 2.06985 0.00004 0.00253 0.00006 0.00259 2.07244 R17 2.06861 -0.00004 0.00057 -0.00003 0.00053 2.06915 R18 2.91089 0.00026 -0.00816 0.00119 -0.00870 2.90219 R19 2.06911 0.00002 0.00060 0.00012 0.00072 2.06982 R20 2.06847 0.00006 0.00291 0.00003 0.00294 2.07141 R21 2.07752 -0.00026 -0.00007 0.00002 -0.00004 2.07748 R22 2.07066 -0.00014 -0.00127 0.00022 -0.00105 2.06961 R23 2.64834 0.00089 0.00344 -0.00049 0.00292 2.65125 R24 2.66486 -0.00024 -0.00075 -0.00005 -0.00082 2.66404 R25 2.64493 -0.00005 -0.00092 -0.00019 -0.00112 2.64381 R26 2.05051 -0.00027 -0.00193 0.00011 -0.00182 2.04869 R27 2.63052 0.00067 0.00165 -0.00029 0.00138 2.63191 R28 2.05541 -0.00017 -0.00080 0.00009 -0.00071 2.05470 R29 2.64047 -0.00012 -0.00093 -0.00009 -0.00099 2.63948 R30 2.05432 -0.00012 -0.00043 0.00004 -0.00039 2.05393 R31 2.63359 0.00052 0.00145 -0.00027 0.00118 2.63477 R32 2.05542 -0.00013 -0.00066 0.00008 -0.00058 2.05484 R33 2.05536 0.00000 -0.00210 0.00056 -0.00153 2.05382 R34 2.65394 0.00031 -0.00240 0.00018 -0.00223 2.65171 R35 2.65610 -0.00035 -0.00110 0.00024 -0.00088 2.65522 R36 2.63645 0.00061 0.00354 -0.00073 0.00280 2.63926 R37 2.04727 -0.00009 -0.00004 0.00021 0.00017 2.04744 R38 2.63606 -0.00007 -0.00089 0.00005 -0.00082 2.63523 R39 2.05452 -0.00017 -0.00065 0.00010 -0.00055 2.05397 R40 2.63509 0.00042 0.00265 -0.00045 0.00222 2.63731 R41 2.05421 -0.00007 -0.00029 0.00003 -0.00025 2.05396 R42 2.63722 -0.00013 -0.00189 0.00008 -0.00182 2.63540 R43 2.05449 -0.00016 -0.00063 0.00010 -0.00053 2.05396 R44 2.04814 -0.00063 -0.00042 0.00010 -0.00032 2.04782 R45 2.65016 0.00110 0.00282 -0.00065 0.00215 2.65231 R46 2.64285 0.00161 0.00544 -0.00167 0.00374 2.64659 R47 2.63748 -0.00068 -0.00169 -0.00027 -0.00195 2.63553 R48 2.05212 -0.00021 0.00015 0.00036 0.00052 2.05264 R49 2.63728 0.00075 0.00205 -0.00000 0.00207 2.63935 R50 2.05444 -0.00011 -0.00020 0.00001 -0.00019 2.05425 R51 2.63713 -0.00060 -0.00177 -0.00004 -0.00178 2.63534 R52 2.05430 -0.00008 -0.00025 0.00001 -0.00024 2.05406 R53 2.63801 0.00093 0.00315 -0.00047 0.00267 2.64069 R54 2.05482 -0.00018 -0.00057 0.00007 -0.00051 2.05432 R55 2.04643 0.00011 0.00136 0.00007 0.00143 2.04786 A1 1.28864 0.00006 -0.00006 -0.00210 -0.00523 1.28341 A2 1.59258 -0.00047 0.01640 -0.00164 0.01119 1.60378 A3 1.95693 0.00079 -0.04643 0.00837 -0.03864 1.91830 A4 2.45273 -0.00072 0.06285 -0.01034 0.05513 2.50786 A5 2.76910 -0.00011 -0.03823 0.00558 -0.03021 2.73889 A6 1.71486 0.00018 0.02434 -0.00325 0.02051 1.73537 A7 1.53781 -0.00054 -0.01463 0.00081 -0.01693 1.52088 A8 1.77221 -0.00015 0.02043 -0.00474 0.01465 1.78686 A9 1.64766 0.00078 0.00019 0.00534 0.01136 1.65902 A10 1.83100 -0.00014 -0.02817 0.00167 -0.02823 1.80278 A11 1.58066 0.00049 -0.00398 0.00263 0.00021 1.58088 A12 1.97345 -0.00049 0.01503 -0.00454 0.01044 1.98388 A13 1.95641 0.00010 0.00111 0.00043 0.00085 1.95726 A14 2.03782 -0.00021 -0.00382 0.00024 -0.00450 2.03332 A15 2.01088 -0.00004 -0.01280 0.00332 -0.00941 2.00146 A16 1.89049 0.00015 0.00395 -0.00173 0.00275 1.89324 A17 2.05612 0.00053 0.00172 0.00132 -0.00051 2.05560 A18 2.06948 -0.00039 -0.02092 0.00072 -0.02196 2.04752 A19 1.69872 -0.00006 -0.00418 -0.00140 -0.00529 1.69344 A20 1.77078 -0.00015 0.02559 0.00178 0.03324 1.80402 A21 1.96035 -0.00015 -0.00833 -0.00183 -0.01062 1.94973 A22 1.91276 0.00022 0.00322 -0.00120 0.00117 1.91393 A23 1.83189 -0.00041 0.01713 -0.00347 0.03119 1.86308 A24 1.96896 0.00012 -0.04215 0.00107 -0.04697 1.92199 A25 1.88266 0.00041 0.04051 0.00045 0.03683 1.91949 A26 1.99252 0.00006 -0.03241 0.00396 -0.03311 1.95941 A27 1.91611 -0.00014 0.01974 -0.00187 0.01363 1.92974 A28 1.86934 -0.00002 -0.00072 -0.00035 0.00133 1.87067 A29 1.83595 0.00070 -0.00473 0.00187 0.01414 1.85008 A30 1.93492 -0.00010 -0.00388 0.00206 -0.00631 1.92861 A31 1.94374 -0.00028 0.00944 -0.00259 0.00203 1.94578 A32 1.95895 -0.00030 -0.02742 -0.00088 -0.03342 1.92553 A33 1.92852 -0.00029 0.02291 -0.00120 0.01708 1.94561 A34 1.86346 0.00024 0.00263 0.00064 0.00582 1.86928 A35 1.83582 -0.00021 -0.02777 -0.00003 -0.01701 1.81881 A36 1.97225 -0.00005 0.00213 -0.00298 -0.00564 1.96662 A37 1.90979 0.00016 0.00836 0.00316 0.00999 1.91978 A38 1.97155 0.00009 0.00571 -0.00322 -0.00086 1.97069 A39 1.89771 0.00013 0.00832 0.00352 0.00887 1.90658 A40 1.87545 -0.00010 0.00329 0.00001 0.00525 1.88071 A41 1.79928 0.00015 0.01133 0.00058 0.01849 1.81777 A42 1.90569 -0.00004 0.00067 0.00006 0.00017 1.90586 A43 1.96117 -0.00013 -0.01173 0.00016 -0.01492 1.94625 A44 1.93430 -0.00003 -0.01311 0.00099 -0.01286 1.92144 A45 1.98340 -0.00006 0.00875 -0.00071 0.00509 1.98849 A46 1.87919 0.00009 0.00359 -0.00096 0.00369 1.88288 A47 1.71229 -0.00053 0.00386 0.00097 0.00690 1.71919 A48 2.14881 0.00012 0.00207 -0.00044 0.00185 2.15066 A49 2.07943 -0.00026 0.00046 0.00011 0.00081 2.08025 A50 2.04077 0.00008 0.00048 -0.00030 0.00028 2.04105 A51 2.12193 -0.00016 -0.00064 0.00004 -0.00066 2.12128 A52 2.09726 -0.00021 -0.00357 0.00095 -0.00259 2.09467 A53 2.06398 0.00037 0.00419 -0.00098 0.00324 2.06722 A54 2.10168 -0.00004 -0.00034 0.00025 -0.00010 2.10157 A55 2.08417 0.00012 0.00130 -0.00044 0.00086 2.08503 A56 2.09733 -0.00009 -0.00096 0.00020 -0.00076 2.09658 A57 2.07915 0.00012 0.00077 -0.00016 0.00064 2.07979 A58 2.10265 0.00002 0.00033 -0.00003 0.00030 2.10295 A59 2.10132 -0.00014 -0.00108 0.00018 -0.00091 2.10041 A60 2.09620 -0.00006 -0.00002 -0.00020 -0.00023 2.09598 A61 2.09725 -0.00003 -0.00012 0.00014 0.00002 2.09728 A62 2.08972 0.00009 0.00013 0.00006 0.00019 2.08991 A63 2.12631 0.00005 -0.00056 0.00038 -0.00024 2.12607 A64 2.09066 0.00007 0.00394 -0.00089 0.00308 2.09374 A65 2.06614 -0.00012 -0.00335 0.00053 -0.00280 2.06334 A66 2.15269 -0.00033 0.00683 -0.00024 0.00671 2.15940 A67 2.06559 0.00031 -0.00953 0.00038 -0.00901 2.05658 A68 2.06231 0.00003 0.00353 -0.00014 0.00346 2.06577 A69 2.10945 -0.00007 -0.00251 0.00010 -0.00244 2.10701 A70 2.09737 0.00033 0.00406 -0.00026 0.00382 2.10119 A71 2.07632 -0.00026 -0.00155 0.00017 -0.00137 2.07496 A72 2.10081 -0.00013 -0.00054 0.00019 -0.00035 2.10046 A73 2.08430 0.00012 0.00095 -0.00040 0.00055 2.08485 A74 2.09804 0.00001 -0.00039 0.00021 -0.00018 2.09786 A75 2.08367 -0.00000 0.00140 -0.00016 0.00125 2.08492 A76 2.09830 0.00007 0.00050 -0.00009 0.00041 2.09871 A77 2.10117 -0.00007 -0.00189 0.00025 -0.00165 2.09952 A78 2.10042 0.00001 -0.00145 0.00026 -0.00119 2.09923 A79 2.09797 -0.00009 -0.00105 0.00023 -0.00082 2.09714 A80 2.08477 0.00008 0.00251 -0.00048 0.00203 2.08680 A81 2.10924 0.00016 -0.00029 -0.00023 -0.00054 2.10869 A82 2.07464 -0.00044 -0.00101 -0.00035 -0.00135 2.07329 A83 2.09914 0.00028 0.00132 0.00063 0.00196 2.10111 A84 2.06944 0.00237 0.02100 -0.00320 0.01801 2.08745 A85 2.14034 -0.00136 -0.01522 0.00134 -0.01368 2.12666 A86 2.07323 -0.00101 -0.00602 0.00176 -0.00416 2.06907 A87 2.10733 0.00034 0.00197 -0.00078 0.00113 2.10846 A88 2.09568 -0.00010 -0.00156 0.00003 -0.00150 2.09418 A89 2.08017 -0.00024 -0.00042 0.00075 0.00035 2.08052 A90 2.09469 0.00041 0.00260 -0.00044 0.00216 2.09685 A91 2.08999 -0.00026 -0.00147 0.00040 -0.00107 2.08892 A92 2.09850 -0.00016 -0.00113 0.00004 -0.00110 2.09741 A93 2.08727 0.00003 -0.00111 0.00034 -0.00075 2.08653 A94 2.09980 -0.00025 -0.00234 0.00006 -0.00229 2.09751 A95 2.09610 0.00022 0.00345 -0.00040 0.00304 2.09914 A96 2.10000 -0.00015 -0.00136 0.00006 -0.00128 2.09872 A97 2.09362 0.00032 0.00359 -0.00031 0.00328 2.09689 A98 2.08945 -0.00017 -0.00216 0.00022 -0.00195 2.08751 A99 2.10346 0.00038 0.00407 -0.00098 0.00304 2.10651 A100 2.08462 -0.00014 0.00075 -0.00002 0.00075 2.08536 A101 2.09487 -0.00024 -0.00487 0.00098 -0.00386 2.09101 D1 -0.04730 -0.00023 -0.02436 0.00090 -0.02258 -0.06988 D2 -2.13431 -0.00012 -0.02189 0.00048 -0.02033 -2.15463 D3 2.00578 -0.00002 -0.03995 0.00588 -0.03266 1.97312 D4 -2.91856 -0.00048 0.03606 -0.01069 0.02426 -2.89430 D5 1.27761 -0.00037 0.03853 -0.01111 0.02652 1.30413 D6 -0.86548 -0.00028 0.02047 -0.00572 0.01418 -0.85131 D7 1.56702 -0.00022 0.01429 -0.00582 0.00861 1.57564 D8 -0.51999 -0.00010 0.01676 -0.00624 0.01087 -0.50912 D9 -2.66309 -0.00001 -0.00131 -0.00084 -0.00147 -2.66456 D10 -1.19994 0.00002 0.07970 -0.00634 0.07145 -1.12849 D11 2.99623 0.00013 0.08217 -0.00676 0.07370 3.06994 D12 0.85314 0.00023 0.06411 -0.00137 0.06136 0.91450 D13 0.05024 0.00026 0.02595 -0.00090 0.02416 0.07440 D14 0.87384 -0.00103 0.14853 -0.03061 0.12019 0.99403 D15 -1.88258 -0.00052 0.08064 -0.01036 0.07006 -1.81252 D16 2.57162 -0.00030 0.11217 -0.01215 0.10125 2.67287 D17 1.99151 -0.00089 0.14214 -0.01321 0.13107 2.12258 D18 -0.96429 -0.00051 0.11772 -0.00909 0.11080 -0.85350 D19 1.20943 0.00030 0.03247 0.01477 0.04494 1.25438 D20 -1.74637 0.00067 0.00805 0.01889 0.02467 -1.72170 D21 -2.32142 -0.00020 0.10096 -0.00551 0.09568 -2.22573 D22 1.00596 0.00017 0.07654 -0.00139 0.07541 1.08137 D23 -0.46777 -0.00018 0.07475 -0.00320 0.07142 -0.39635 D24 2.85961 0.00019 0.05034 0.00092 0.05115 2.91076 D25 1.83494 -0.00020 -0.17582 0.01064 -0.16496 1.66998 D26 -1.38540 -0.00014 -0.15575 0.01074 -0.14474 -1.53014 D27 -3.12468 -0.00003 -0.17283 0.00752 -0.16570 2.99280 D28 -0.06184 0.00003 -0.15275 0.00763 -0.14548 -0.20732 D29 0.15693 0.00019 -0.18891 0.01241 -0.17341 -0.01647 D30 -3.06342 0.00025 -0.16883 0.01252 -0.15318 3.06659 D31 -1.54974 -0.00056 -0.18731 0.00774 -0.18258 -1.73232 D32 1.51309 -0.00050 -0.16724 0.00785 -0.16235 1.35074 D33 -2.71727 -0.00026 -0.15149 0.00993 -0.13913 -2.85640 D34 0.44481 -0.00019 -0.18255 0.01540 -0.16463 0.28018 D35 2.49386 -0.00012 -0.06190 0.00518 -0.05880 2.43506 D36 -0.62724 -0.00005 -0.09296 0.01066 -0.08430 -0.71155 D37 -1.01822 -0.00022 -0.10129 0.01149 -0.09018 -1.10840 D38 2.14386 -0.00015 -0.13235 0.01696 -0.11568 2.02818 D39 0.78274 -0.00017 -0.08406 0.00832 -0.07588 0.70686 D40 -2.33836 -0.00010 -0.11512 0.01380 -0.10138 -2.43974 D41 -2.03847 0.00030 0.04079 0.00160 0.04362 -1.99486 D42 2.09998 0.00038 0.02143 -0.00308 0.01587 2.11585 D43 0.05677 0.00032 0.02857 -0.00099 0.02691 0.08368 D44 -0.00779 -0.00004 0.05470 -0.00206 0.05455 0.04676 D45 -2.15252 0.00004 0.03534 -0.00674 0.02681 -2.12572 D46 2.08745 -0.00002 0.04248 -0.00465 0.03785 2.12530 D47 2.24002 -0.00006 0.04414 -0.00102 0.04467 2.28470 D48 0.09529 0.00002 0.02478 -0.00570 0.01693 0.11222 D49 -1.94792 -0.00004 0.03192 -0.00361 0.02797 -1.91995 D50 -2.98209 0.00044 0.28410 -0.00873 0.27514 -2.70695 D51 1.12131 0.00058 0.33733 -0.01191 0.32357 1.44488 D52 -0.93976 0.00027 0.33874 -0.01240 0.32688 -0.61288 D53 -0.69234 0.00017 0.28002 -0.00523 0.27459 -0.41775 D54 -2.87212 0.00031 0.33324 -0.00841 0.32303 -2.54910 D55 1.35000 0.00000 0.33466 -0.00890 0.32633 1.67633 D56 1.34867 0.00028 0.29451 -0.00643 0.29003 1.63871 D57 -0.83111 0.00042 0.34774 -0.00960 0.33847 -0.49264 D58 -2.89218 0.00011 0.34915 -0.01009 0.34178 -2.55040 D59 3.06100 0.00015 -0.10458 0.00211 -0.10027 2.96074 D60 1.00382 0.00012 -0.09565 0.00064 -0.09514 0.90868 D61 -1.07990 0.00011 -0.09318 0.00171 -0.09053 -1.17043 D62 0.77950 -0.00015 -0.11394 -0.00180 -0.11277 0.66673 D63 -1.27768 -0.00018 -0.10500 -0.00326 -0.10764 -1.38533 D64 2.92178 -0.00019 -0.10254 -0.00220 -0.10304 2.81874 D65 -1.29590 0.00000 -0.11927 -0.00011 -0.11869 -1.41459 D66 2.93010 -0.00003 -0.11033 -0.00158 -0.11356 2.81654 D67 0.84638 -0.00004 -0.10787 -0.00051 -0.10895 0.73743 D68 -0.06125 -0.00027 -0.03178 0.00119 -0.02948 -0.09073 D69 2.10543 0.00025 -0.03569 0.00112 -0.03760 2.06783 D70 -2.22357 0.00011 -0.00740 0.00156 -0.00245 -2.22603 D71 0.34160 -0.00013 -0.33686 0.01046 -0.32571 0.01588 D72 2.46298 -0.00011 -0.37406 0.01169 -0.36076 2.10222 D73 -1.74802 -0.00005 -0.36724 0.01216 -0.35629 -2.10431 D74 2.50647 -0.00024 -0.39677 0.01178 -0.38297 2.12350 D75 -1.65533 -0.00022 -0.43398 0.01300 -0.41802 -2.07335 D76 0.41685 -0.00017 -0.42715 0.01348 -0.41355 0.00331 D77 -1.67772 -0.00032 -0.40565 0.01265 -0.39386 -2.07158 D78 0.44366 -0.00031 -0.44286 0.01388 -0.42891 0.01475 D79 2.51585 -0.00025 -0.43603 0.01435 -0.42444 2.09141 D80 0.14226 -0.00013 0.26432 -0.01238 0.25217 0.39443 D81 2.30065 -0.00019 0.25397 -0.01822 0.23631 2.53695 D82 -1.89365 -0.00024 0.26551 -0.01797 0.24619 -1.64746 D83 -1.96339 -0.00029 0.28586 -0.01558 0.26947 -1.69392 D84 0.19500 -0.00035 0.27551 -0.02143 0.25360 0.44860 D85 2.28389 -0.00040 0.28705 -0.02118 0.26349 2.54738 D86 2.24195 -0.00020 0.28598 -0.01500 0.27278 2.51473 D87 -1.88285 -0.00026 0.27563 -0.02085 0.25691 -1.62594 D88 0.20604 -0.00031 0.28717 -0.02060 0.26680 0.47284 D89 -0.57131 -0.00006 -0.09733 0.00970 -0.09073 -0.66204 D90 1.46568 -0.00004 -0.09639 0.01054 -0.08645 1.37923 D91 -2.69867 0.00002 -0.09539 0.00951 -0.08762 -2.78629 D92 -2.73014 0.00010 -0.08438 0.01539 -0.07174 -2.80189 D93 -0.69315 0.00012 -0.08344 0.01623 -0.06747 -0.76062 D94 1.42568 0.00018 -0.08244 0.01520 -0.06864 1.35705 D95 1.47284 0.00008 -0.09807 0.01503 -0.08385 1.38899 D96 -2.77336 0.00010 -0.09713 0.01586 -0.07957 -2.85293 D97 -0.65452 0.00016 -0.09613 0.01483 -0.08074 -0.73526 D98 -2.97874 0.00030 -0.02722 0.00286 -0.02431 -3.00305 D99 0.15715 0.00026 -0.03040 0.00492 -0.02546 0.13170 D100 -0.01911 -0.00010 -0.00328 -0.00113 -0.00441 -0.02352 D101 3.11679 -0.00014 -0.00647 0.00092 -0.00556 3.11123 D102 2.99582 -0.00017 0.03401 -0.00411 0.02995 3.02577 D103 -0.15931 -0.00018 0.03675 -0.00260 0.03419 -0.12512 D104 0.02863 0.00018 0.01101 -0.00022 0.01077 0.03941 D105 -3.12650 0.00016 0.01374 0.00129 0.01501 -3.11148 D106 0.00029 -0.00004 -0.00561 0.00163 -0.00398 -0.00369 D107 -3.13953 -0.00004 -0.00713 0.00172 -0.00540 3.13825 D108 -3.13571 -0.00001 -0.00245 -0.00039 -0.00283 -3.13854 D109 0.00765 -0.00000 -0.00396 -0.00030 -0.00426 0.00340 D110 0.00999 0.00011 0.00696 -0.00071 0.00624 0.01622 D111 3.13987 0.00017 0.01118 -0.00183 0.00935 -3.13397 D112 -3.13339 0.00011 0.00847 -0.00081 0.00767 -3.12572 D113 -0.00350 0.00017 0.01270 -0.00192 0.01078 0.00728 D114 -0.00068 -0.00003 0.00063 -0.00063 -0.00000 -0.00068 D115 3.13650 -0.00003 -0.00139 -0.00101 -0.00239 3.13411 D116 -3.13058 -0.00009 -0.00360 0.00049 -0.00312 -3.13369 D117 0.00661 -0.00009 -0.00562 0.00011 -0.00551 0.00110 D118 -0.01927 -0.00012 -0.00987 0.00110 -0.00876 -0.02803 D119 3.13568 -0.00010 -0.01261 -0.00037 -0.01297 3.12271 D120 3.12671 -0.00012 -0.00786 0.00149 -0.00638 3.12034 D121 -0.00152 -0.00011 -0.01060 0.00001 -0.01059 -0.01211 D122 3.09353 0.00001 0.01429 -0.00038 0.01374 3.10727 D123 -0.03736 -0.00018 0.01342 -0.00096 0.01232 -0.02504 D124 0.03055 -0.00006 -0.00558 -0.00051 -0.00606 0.02449 D125 -3.10034 -0.00025 -0.00644 -0.00109 -0.00747 -3.10781 D126 -3.09672 -0.00002 -0.01197 -0.00018 -0.01228 -3.10900 D127 0.02552 -0.00012 -0.01055 0.00265 -0.00800 0.01752 D128 -0.02975 0.00002 0.00712 -0.00009 0.00702 -0.02273 D129 3.09249 -0.00008 0.00854 0.00275 0.01130 3.10379 D130 -0.01015 0.00005 0.00064 0.00042 0.00103 -0.00912 D131 3.13896 -0.00006 -0.00238 0.00093 -0.00145 3.13751 D132 3.12086 0.00025 0.00152 0.00100 0.00246 3.12332 D133 -0.01322 0.00014 -0.00149 0.00150 -0.00002 -0.01324 D134 -0.01178 -0.00000 0.00292 0.00027 0.00320 -0.00858 D135 3.14031 -0.00003 0.00172 -0.00036 0.00138 -3.14150 D136 3.12224 0.00011 0.00596 -0.00024 0.00571 3.12794 D137 -0.00886 0.00009 0.00476 -0.00087 0.00388 -0.00498 D138 0.01257 -0.00003 -0.00136 -0.00087 -0.00222 0.01035 D139 -3.12106 -0.00001 -0.00324 -0.00153 -0.00479 -3.12585 D140 -3.13954 -0.00001 -0.00015 -0.00024 -0.00037 -3.13991 D141 0.01002 0.00001 -0.00203 -0.00090 -0.00295 0.00707 D142 0.00854 0.00003 -0.00376 0.00078 -0.00301 0.00553 D143 -3.11343 0.00013 -0.00519 -0.00208 -0.00732 -3.12075 D144 -3.14096 0.00000 -0.00191 0.00144 -0.00047 -3.14143 D145 0.02026 0.00011 -0.00333 -0.00142 -0.00478 0.01548 D146 -3.10591 -0.00010 -0.03675 0.00510 -0.03125 -3.13716 D147 0.03550 -0.00026 -0.04729 0.00759 -0.03939 -0.00389 D148 0.01600 -0.00018 -0.00655 -0.00016 -0.00672 0.00928 D149 -3.12578 -0.00033 -0.01709 0.00233 -0.01486 -3.14064 D150 3.12908 0.00011 0.03105 -0.00424 0.02728 -3.12682 D151 0.01056 0.00011 0.03390 -0.00376 0.03054 0.04109 D152 0.00802 0.00014 0.00057 0.00130 0.00180 0.00981 D153 -3.11051 0.00014 0.00341 0.00178 0.00505 -3.10546 D154 -0.02500 0.00006 0.00488 -0.00032 0.00463 -0.02037 D155 3.11808 0.00008 0.00570 -0.00025 0.00543 3.12351 D156 3.11677 0.00021 0.01534 -0.00278 0.01271 3.12948 D157 -0.02333 0.00023 0.01615 -0.00272 0.01351 -0.00982 D158 0.00977 0.00008 0.00279 -0.00032 0.00241 0.01218 D159 -3.13680 0.00006 0.00263 -0.00040 0.00219 -3.13461 D160 -3.13332 0.00006 0.00196 -0.00038 0.00161 -3.13171 D161 0.00329 0.00004 0.00181 -0.00047 0.00138 0.00468 D162 0.01412 -0.00012 -0.00876 0.00147 -0.00733 0.00679 D163 3.13960 -0.00005 -0.00298 -0.00039 -0.00333 3.13627 D164 -3.12251 -0.00009 -0.00860 0.00155 -0.00709 -3.12959 D165 0.00298 -0.00003 -0.00281 -0.00031 -0.00309 -0.00011 D166 -0.02314 0.00000 0.00709 -0.00197 0.00521 -0.01793 D167 3.09525 0.00000 0.00431 -0.00247 0.00201 3.09726 D168 3.13452 -0.00007 0.00129 -0.00011 0.00119 3.13571 D169 -0.03027 -0.00007 -0.00149 -0.00061 -0.00202 -0.03229 Item Value Threshold Converged? Maximum Force 0.002371 0.000450 NO RMS Force 0.000388 0.000300 NO Maximum Displacement 1.028624 0.001800 NO RMS Displacement 0.167254 0.001200 NO Predicted change in Energy=-6.342508D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C24H25OP Framework group C1[X(C24H25OP)] Deg. of freedom 147 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 -0.000034 0.024449 -0.236366 2 6 0 -0.982679 -0.279806 -1.856156 3 6 0 -2.257276 0.223050 -1.195543 4 6 0 -3.411872 -0.793742 -0.982542 5 6 0 -4.724926 0.028224 -0.918804 6 6 0 -4.312287 1.509142 -1.119652 7 6 0 -2.960328 1.428918 -1.843787 8 1 0 -3.116023 1.224871 -2.912758 9 1 0 -2.356559 2.338761 -1.759569 10 1 0 -5.060398 2.084301 -1.675721 11 1 0 -4.172717 1.994599 -0.146829 12 1 0 -5.413790 -0.286219 -1.712097 13 1 0 -5.243496 -0.117658 0.034457 14 1 0 -3.240443 -1.371832 -0.070794 15 1 0 -3.442986 -1.505523 -1.816430 16 8 0 -1.660540 0.624207 0.057370 17 1 0 -0.980755 -1.324793 -2.181508 18 1 0 -0.620016 0.341268 -2.681688 19 6 0 1.691109 -0.147911 -1.154456 20 6 0 2.661421 0.865220 -1.174950 21 6 0 3.800531 0.771376 -1.981761 22 6 0 4.002278 -0.345074 -2.789585 23 6 0 3.043483 -1.360727 -2.798819 24 6 0 1.901800 -1.251503 -2.005979 25 1 0 1.167025 -2.051110 -2.050115 26 1 0 3.181114 -2.236354 -3.428678 27 1 0 4.890250 -0.422542 -3.411550 28 1 0 4.529554 1.578024 -1.973686 29 1 0 2.535035 1.749690 -0.560901 30 6 0 -0.036154 -1.501097 0.821059 31 6 0 0.980792 -2.467949 0.828750 32 6 0 0.908553 -3.572708 1.680148 33 6 0 -0.174067 -3.725562 2.545720 34 6 0 -1.181247 -2.759631 2.562275 35 6 0 -1.111952 -1.656891 1.711362 36 1 0 -1.883119 -0.895977 1.736341 37 1 0 -2.022807 -2.859860 3.242788 38 1 0 -0.228587 -4.585917 3.207676 39 1 0 1.706010 -4.311122 1.666373 40 1 0 1.840941 -2.363867 0.178221 41 6 0 0.591356 1.360471 0.951285 42 6 0 1.610642 1.068780 1.871016 43 6 0 2.064195 2.037799 2.765653 44 6 0 1.522244 3.324788 2.739697 45 6 0 0.515564 3.628778 1.823731 46 6 0 0.046204 2.650503 0.943175 47 1 0 -0.764526 2.882637 0.262593 48 1 0 0.083438 4.625979 1.798473 49 1 0 1.879842 4.082324 3.432338 50 1 0 2.842847 1.787196 3.481614 51 1 0 2.050707 0.076045 1.896960 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2127995 0.1685043 0.1595067 Standard basis: 6-31G(d) (6D, 7F) There are 444 symmetry adapted cartesian basis functions of A symmetry. There are 444 symmetry adapted basis functions of A symmetry. 444 basis functions, 852 primitive gaussians, 444 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2519.3265797200 Hartrees. NAtoms= 51 NActive= 51 NUniq= 51 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= 444 RedAO= T EigKep= 4.77D-04 NBF= 444 NBsUse= 444 1.00D-06 EigRej= -1.00D+00 NBFU= 444 Initial guess from the checkpoint file: "/scratch/webmo-5066/610391/Gau-1195.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999650 0.017472 -0.011238 0.016353 Ang= 3.03 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1346.14098887 A.U. after 14 cycles NFock= 14 Conv=0.92D-08 -V/T= 2.0083 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 -0.000354383 -0.000358170 0.000491297 2 6 -0.000614622 0.000261734 -0.000271367 3 6 0.002229453 -0.001063689 -0.000301986 4 6 -0.002441790 0.000321944 -0.000263486 5 6 0.001821981 0.000341009 0.000362203 6 6 -0.000463139 0.000106942 -0.001470639 7 6 -0.000663804 -0.000459124 0.001574683 8 1 -0.000118469 0.000101189 0.000276309 9 1 -0.000070692 0.000303375 0.000313242 10 1 0.000450225 -0.000085226 -0.000394364 11 1 -0.000196614 0.000214551 0.000042645 12 1 0.000088974 -0.000496306 -0.000469661 13 1 0.000739556 0.000076729 0.001227928 14 1 -0.001168368 0.000381325 0.000761377 15 1 0.000037743 0.000105003 -0.000194845 16 8 0.001301305 -0.000914860 -0.001267172 17 1 -0.000248272 0.000386556 -0.000075158 18 1 -0.000022295 0.000088905 0.000047003 19 6 0.000231049 -0.000141930 -0.000518145 20 6 0.000047426 -0.000124313 0.000057661 21 6 0.000040980 0.000047450 -0.000023847 22 6 -0.000054552 0.000025334 -0.000017180 23 6 0.000016034 0.000072789 0.000015211 24 6 0.000026868 0.000144219 0.000238063 25 1 -0.000090403 -0.000099489 -0.000101466 26 1 0.000001676 -0.000021845 0.000015218 27 1 0.000014474 0.000033626 0.000013070 28 1 -0.000024353 0.000028513 -0.000014892 29 1 0.000149389 -0.000116807 -0.000131997 30 6 -0.000251946 0.000108217 0.000296698 31 6 -0.000207766 0.000115996 -0.000273596 32 6 0.000110286 -0.000195742 0.000024419 33 6 -0.000091744 -0.000090265 -0.000005290 34 6 -0.000061149 0.000008892 -0.000148383 35 6 0.000192299 -0.000033423 -0.000213624 36 1 0.000051266 0.000133730 0.000122118 37 1 0.000024769 -0.000004578 -0.000040083 38 1 -0.000007532 -0.000028183 0.000009610 39 1 -0.000024402 -0.000010903 -0.000012726 40 1 0.000271966 -0.000313556 -0.000241306 41 6 -0.000499990 0.000975272 0.000388752 42 6 -0.000299408 -0.000004116 0.000373602 43 6 0.000177819 0.000086539 -0.000135469 44 6 -0.000091686 -0.000078418 -0.000136741 45 6 -0.000138137 -0.000101111 0.000170432 46 6 0.000328282 0.000248064 -0.000026051 47 1 -0.000073646 0.000044033 -0.000122089 48 1 0.000024127 -0.000013048 0.000000094 49 1 0.000007934 0.000011252 -0.000006686 50 1 -0.000000462 -0.000024138 -0.000006136 51 1 -0.000106262 0.000006051 0.000062750 ------------------------------------------------------------------- Cartesian Forces: Max 0.002441790 RMS 0.000481287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002530673 RMS 0.000305918 Search for a local minimum. Step number 26 out of a maximum of 306 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 22 23 25 26 DE= 8.55D-04 DEPred=-6.34D-04 R=-1.35D+00 Trust test=-1.35D+00 RLast= 1.86D+00 DXMaxT set to 1.50D+00 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00033 0.00148 0.00608 0.00658 0.00963 Eigenvalues --- 0.01175 0.01721 0.01743 0.01914 0.02056 Eigenvalues --- 0.02126 0.02235 0.02606 0.02796 0.02824 Eigenvalues --- 0.02848 0.02851 0.02852 0.02854 0.02855 Eigenvalues --- 0.02856 0.02856 0.02856 0.02856 0.02857 Eigenvalues --- 0.02857 0.02858 0.02858 0.02859 0.02863 Eigenvalues --- 0.02865 0.02872 0.02895 0.02972 0.03012 Eigenvalues --- 0.03072 0.03560 0.03813 0.04036 0.04193 Eigenvalues --- 0.04467 0.04730 0.04845 0.04953 0.05241 Eigenvalues --- 0.05486 0.05549 0.05668 0.06180 0.06419 Eigenvalues --- 0.06960 0.06993 0.07254 0.07435 0.07882 Eigenvalues --- 0.08802 0.09295 0.10309 0.11267 0.11913 Eigenvalues --- 0.12500 0.14017 0.14916 0.15939 0.15992 Eigenvalues --- 0.15997 0.15999 0.16000 0.16000 0.16001 Eigenvalues --- 0.16006 0.16013 0.16036 0.16060 0.16078 Eigenvalues --- 0.16135 0.16192 0.16470 0.19769 0.20433 Eigenvalues --- 0.20529 0.21720 0.21980 0.22006 0.22017 Eigenvalues --- 0.22019 0.22029 0.22104 0.22880 0.23163 Eigenvalues --- 0.23433 0.23955 0.24698 0.25815 0.26792 Eigenvalues --- 0.27299 0.28188 0.28830 0.28937 0.29611 Eigenvalues --- 0.30068 0.30581 0.31915 0.31938 0.31962 Eigenvalues --- 0.31985 0.32050 0.32118 0.32165 0.32289 Eigenvalues --- 0.32322 0.32608 0.32752 0.32861 0.33239 Eigenvalues --- 0.33244 0.33246 0.33251 0.33254 0.33259 Eigenvalues --- 0.33262 0.33270 0.33456 0.33590 0.33718 Eigenvalues --- 0.34154 0.34719 0.39823 0.43218 0.50445 Eigenvalues --- 0.50569 0.50712 0.51165 0.51185 0.52330 Eigenvalues --- 0.55842 0.56157 0.56558 0.56678 0.56738 Eigenvalues --- 0.56744 0.56773 0.56811 0.56860 0.57223 Eigenvalues --- 0.57309 0.58229 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-5.66578043D-04. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 76 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.25583 0.66842 0.00000 0.00000 0.00127 En-DIIS coefs: 0.07449 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.10335289 RMS(Int)= 0.01245033 Iteration 2 RMS(Cart)= 0.01271289 RMS(Int)= 0.00055981 Iteration 3 RMS(Cart)= 0.00026152 RMS(Int)= 0.00050113 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00050113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.62605 0.00025 -0.00421 -0.00805 -0.01218 3.61387 R2 3.38217 0.00101 0.00214 0.01050 0.01275 3.39492 R3 3.65092 -0.00032 0.00930 0.00177 0.01107 3.66199 R4 3.50835 0.00042 -0.00142 0.00272 0.00130 3.50965 R5 3.55812 -0.00037 -0.00618 -0.00302 -0.00920 3.54891 R6 2.87454 0.00066 0.00042 0.00053 0.00081 2.87535 R7 2.06824 -0.00006 0.00021 0.00009 0.00029 2.06853 R8 2.06902 0.00010 0.00042 -0.00020 0.00022 2.06925 R9 2.93506 -0.00036 -0.02132 0.00265 -0.01813 2.91693 R10 2.90835 -0.00006 -0.00031 0.00012 -0.00032 2.90803 R11 2.72986 0.00100 0.00319 -0.00305 0.00004 2.72990 R12 2.92987 0.00253 0.00241 -0.00140 0.00149 2.93136 R13 2.06565 -0.00061 0.00105 -0.00032 0.00073 2.06638 R14 2.07265 -0.00018 0.00261 -0.00026 0.00235 2.07500 R15 2.92982 0.00003 0.01202 0.00119 0.01291 2.94274 R16 2.07244 -0.00040 -0.00167 -0.00026 -0.00193 2.07051 R17 2.06915 -0.00013 -0.00037 0.00010 -0.00027 2.06887 R18 2.90219 -0.00038 0.00543 0.00121 0.00603 2.90822 R19 2.06982 -0.00004 -0.00046 0.00019 -0.00027 2.06955 R20 2.07141 -0.00015 -0.00193 -0.00030 -0.00223 2.06918 R21 2.07748 0.00032 0.00012 -0.00041 -0.00028 2.07719 R22 2.06961 0.00007 0.00069 -0.00005 0.00065 2.07026 R23 2.65125 -0.00013 -0.00179 0.00047 -0.00132 2.64993 R24 2.66404 0.00008 0.00045 0.00017 0.00062 2.66466 R25 2.64381 0.00003 0.00060 0.00011 0.00071 2.64452 R26 2.04869 0.00016 0.00109 0.00006 0.00116 2.04985 R27 2.63191 0.00005 -0.00084 0.00023 -0.00062 2.63129 R28 2.05470 0.00003 0.00045 -0.00008 0.00037 2.05506 R29 2.63948 0.00010 0.00054 -0.00001 0.00054 2.64002 R30 2.05393 0.00001 0.00024 -0.00005 0.00019 2.05412 R31 2.63477 0.00008 -0.00073 0.00036 -0.00038 2.63440 R32 2.05484 0.00001 0.00035 -0.00007 0.00028 2.05513 R33 2.05382 0.00003 0.00093 -0.00004 0.00089 2.05471 R34 2.65171 0.00025 0.00131 0.00039 0.00170 2.65341 R35 2.65522 0.00016 0.00052 0.00028 0.00080 2.65601 R36 2.63926 0.00024 -0.00176 0.00043 -0.00133 2.63793 R37 2.04744 -0.00041 -0.00012 -0.00040 -0.00052 2.04692 R38 2.63523 -0.00007 0.00049 -0.00011 0.00038 2.63562 R39 2.05397 0.00003 0.00035 -0.00011 0.00024 2.05421 R40 2.63731 -0.00004 -0.00139 0.00022 -0.00117 2.63614 R41 2.05396 0.00002 0.00016 -0.00002 0.00013 2.05409 R42 2.63540 0.00012 0.00114 -0.00020 0.00094 2.63634 R43 2.05396 0.00002 0.00033 -0.00008 0.00025 2.05421 R44 2.04782 0.00011 0.00025 -0.00040 -0.00015 2.04766 R45 2.65231 -0.00017 -0.00163 0.00101 -0.00063 2.65168 R46 2.64659 0.00018 -0.00211 0.00011 -0.00200 2.64458 R47 2.63553 0.00015 0.00146 -0.00091 0.00055 2.63608 R48 2.05264 0.00008 -0.00028 -0.00024 -0.00052 2.05212 R49 2.63935 -0.00009 -0.00151 0.00083 -0.00068 2.63867 R50 2.05425 0.00001 0.00012 -0.00007 0.00005 2.05430 R51 2.63534 0.00015 0.00134 -0.00081 0.00054 2.63589 R52 2.05406 0.00001 0.00014 -0.00003 0.00011 2.05417 R53 2.64069 -0.00011 -0.00197 0.00108 -0.00089 2.63979 R54 2.05432 0.00001 0.00033 -0.00017 0.00016 2.05447 R55 2.04786 -0.00014 -0.00080 -0.00001 -0.00081 2.04705 A1 1.28341 0.00012 0.00372 -0.00134 0.00263 1.28605 A2 1.60378 0.00012 -0.00612 -0.00172 -0.00766 1.59612 A3 1.91830 0.00039 0.02301 0.01425 0.03726 1.95555 A4 2.50786 -0.00018 -0.03379 -0.01685 -0.05048 2.45738 A5 2.73889 0.00024 0.01755 0.01249 0.03006 2.76895 A6 1.73537 -0.00042 -0.01167 -0.00991 -0.02150 1.71387 A7 1.52088 0.00015 0.00987 0.00245 0.01222 1.53310 A8 1.78686 0.00029 -0.00855 -0.00451 -0.01310 1.77376 A9 1.65902 -0.00040 -0.00822 0.00301 -0.00525 1.65377 A10 1.80278 -0.00016 0.01799 0.00307 0.02110 1.82388 A11 1.58088 0.00022 -0.00070 0.00365 0.00271 1.58359 A12 1.98388 0.00012 -0.00448 -0.00473 -0.00911 1.97477 A13 1.95726 -0.00029 -0.00183 0.00086 -0.00092 1.95635 A14 2.03332 -0.00010 0.00368 -0.00061 0.00319 2.03651 A15 2.00146 0.00012 0.00478 0.00197 0.00682 2.00828 A16 1.89324 -0.00004 -0.00177 -0.00075 -0.00258 1.89066 A17 2.05560 -0.00052 0.00076 -0.00117 -0.00155 2.05406 A18 2.04752 -0.00006 0.01460 -0.00128 0.01238 2.05990 A19 1.69344 -0.00010 0.00339 -0.00061 0.00334 1.69678 A20 1.80402 0.00025 -0.02207 0.00067 -0.01923 1.78479 A21 1.94973 0.00049 0.00714 0.00021 0.00707 1.95681 A22 1.91393 -0.00001 -0.00127 0.00250 0.00071 1.91463 A23 1.86308 -0.00057 -0.02138 0.00011 -0.01642 1.84666 A24 1.92199 -0.00002 0.03066 -0.00174 0.02707 1.94906 A25 1.91949 0.00014 -0.02350 0.00188 -0.02243 1.89706 A26 1.95941 0.00047 0.02203 -0.00047 0.02025 1.97966 A27 1.92974 0.00042 -0.00858 0.00005 -0.00941 1.92033 A28 1.87067 -0.00042 -0.00115 0.00021 -0.00037 1.87030 A29 1.85008 -0.00045 -0.01050 0.00308 -0.00378 1.84630 A30 1.92861 0.00016 0.00358 0.00229 0.00466 1.93327 A31 1.94578 0.00064 0.00022 -0.00272 -0.00338 1.94240 A32 1.92553 0.00019 0.02128 -0.00067 0.01924 1.94477 A33 1.94561 0.00002 -0.00989 -0.00247 -0.01314 1.93247 A34 1.86928 -0.00054 -0.00430 0.00049 -0.00323 1.86605 A35 1.81881 0.00016 0.00952 0.00230 0.01391 1.83273 A36 1.96662 -0.00028 0.00426 -0.00272 0.00047 1.96709 A37 1.91978 0.00034 -0.00635 0.00160 -0.00487 1.91491 A38 1.97069 -0.00010 0.00177 -0.00331 -0.00199 1.96870 A39 1.90658 0.00002 -0.00637 0.00306 -0.00404 1.90254 A40 1.88071 -0.00012 -0.00331 -0.00060 -0.00356 1.87714 A41 1.81777 -0.00004 -0.01355 0.00446 -0.00737 1.81039 A42 1.90586 0.00026 0.00008 -0.00049 -0.00045 1.90541 A43 1.94625 -0.00013 0.01022 -0.00151 0.00773 1.95398 A44 1.92144 0.00031 0.00842 -0.00116 0.00704 1.92848 A45 1.98849 -0.00024 -0.00265 -0.00111 -0.00453 1.98396 A46 1.88288 -0.00013 -0.00233 -0.00014 -0.00217 1.88072 A47 1.71919 -0.00021 -0.00435 -0.00217 -0.00681 1.71238 A48 2.15066 -0.00071 -0.00072 -0.00192 -0.00263 2.14803 A49 2.08025 0.00060 -0.00079 0.00161 0.00082 2.08106 A50 2.04105 0.00010 -0.00013 -0.00066 -0.00077 2.04028 A51 2.12128 0.00005 0.00034 0.00053 0.00087 2.12215 A52 2.09467 -0.00015 0.00169 -0.00088 0.00081 2.09548 A53 2.06722 0.00011 -0.00202 0.00034 -0.00168 2.06554 A54 2.10157 -0.00006 0.00012 -0.00023 -0.00010 2.10147 A55 2.08503 0.00005 -0.00056 0.00033 -0.00023 2.08480 A56 2.09658 0.00000 0.00044 -0.00011 0.00033 2.09691 A57 2.07979 0.00000 -0.00041 -0.00002 -0.00042 2.07936 A58 2.10295 -0.00002 -0.00025 0.00023 -0.00002 2.10293 A59 2.10041 0.00002 0.00064 -0.00020 0.00044 2.10085 A60 2.09598 0.00004 0.00013 0.00004 0.00017 2.09615 A61 2.09728 0.00000 0.00005 -0.00021 -0.00016 2.09712 A62 2.08991 -0.00005 -0.00017 0.00017 0.00000 2.08991 A63 2.12607 -0.00013 0.00015 0.00027 0.00042 2.12650 A64 2.09374 0.00010 -0.00194 0.00048 -0.00146 2.09228 A65 2.06334 0.00003 0.00176 -0.00075 0.00101 2.06434 A66 2.15940 0.00117 -0.00411 0.00015 -0.00395 2.15545 A67 2.05658 -0.00092 0.00551 0.00011 0.00563 2.06221 A68 2.06577 -0.00026 -0.00210 -0.00050 -0.00260 2.06317 A69 2.10701 0.00002 0.00149 0.00019 0.00167 2.10868 A70 2.10119 0.00010 -0.00245 0.00094 -0.00151 2.09968 A71 2.07496 -0.00012 0.00096 -0.00112 -0.00016 2.07479 A72 2.10046 0.00013 0.00023 0.00000 0.00023 2.10069 A73 2.08485 -0.00006 -0.00034 -0.00000 -0.00034 2.08452 A74 2.09786 -0.00007 0.00010 0.00000 0.00010 2.09796 A75 2.08492 -0.00010 -0.00076 -0.00010 -0.00086 2.08406 A76 2.09871 0.00005 -0.00026 0.00020 -0.00006 2.09865 A77 2.09952 0.00005 0.00102 -0.00011 0.00091 2.10043 A78 2.09923 0.00005 0.00071 0.00006 0.00077 2.10000 A79 2.09714 -0.00003 0.00052 -0.00018 0.00033 2.09748 A80 2.08680 -0.00002 -0.00124 0.00013 -0.00111 2.08568 A81 2.10869 0.00016 0.00032 0.00035 0.00068 2.10937 A82 2.07329 -0.00022 0.00104 -0.00167 -0.00063 2.07266 A83 2.10111 0.00006 -0.00140 0.00131 -0.00009 2.10102 A84 2.08745 -0.00091 -0.01072 0.00152 -0.00916 2.07828 A85 2.12666 0.00080 0.00802 -0.00133 0.00673 2.13339 A86 2.06907 0.00011 0.00256 -0.00018 0.00240 2.07147 A87 2.10846 0.00000 -0.00064 -0.00020 -0.00085 2.10761 A88 2.09418 -0.00007 0.00097 -0.00039 0.00059 2.09477 A89 2.08052 0.00007 -0.00031 0.00057 0.00027 2.08080 A90 2.09685 -0.00005 -0.00139 0.00038 -0.00101 2.09584 A91 2.08892 0.00001 0.00057 0.00004 0.00062 2.08954 A92 2.09741 0.00003 0.00081 -0.00042 0.00039 2.09780 A93 2.08653 -0.00000 0.00043 0.00013 0.00056 2.08709 A94 2.09751 0.00001 0.00154 -0.00077 0.00077 2.09828 A95 2.09914 -0.00000 -0.00197 0.00064 -0.00133 2.09781 A96 2.09872 0.00009 0.00085 -0.00032 0.00054 2.09926 A97 2.09689 -0.00005 -0.00211 0.00072 -0.00138 2.09551 A98 2.08751 -0.00005 0.00122 -0.00040 0.00082 2.08833 A99 2.10651 -0.00015 -0.00190 0.00018 -0.00172 2.10478 A100 2.08536 0.00009 -0.00045 0.00003 -0.00041 2.08495 A101 2.09101 0.00006 0.00240 -0.00026 0.00214 2.09316 D1 -0.06988 0.00013 0.01397 -0.00256 0.01138 -0.05850 D2 -2.15463 0.00010 0.01133 -0.00251 0.00879 -2.14584 D3 1.97312 0.00029 0.01855 0.00148 0.01995 1.99306 D4 -2.89430 0.00000 -0.01286 -0.02146 -0.03420 -2.92850 D5 1.30413 -0.00003 -0.01550 -0.02141 -0.03679 1.26734 D6 -0.85131 0.00017 -0.00828 -0.01742 -0.02563 -0.87694 D7 1.57564 -0.00040 -0.00384 -0.01773 -0.02156 1.55408 D8 -0.50912 -0.00043 -0.00649 -0.01768 -0.02415 -0.53327 D9 -2.66456 -0.00023 0.00073 -0.01369 -0.01299 -2.67755 D10 -1.12849 -0.00058 -0.04247 -0.02380 -0.06627 -1.19476 D11 3.06994 -0.00061 -0.04512 -0.02375 -0.06886 3.00108 D12 0.91450 -0.00041 -0.03789 -0.01976 -0.05770 0.85680 D13 0.07440 -0.00015 -0.01497 0.00280 -0.01217 0.06224 D14 0.99403 0.00008 -0.06948 -0.03420 -0.10378 0.89025 D15 -1.81252 -0.00067 -0.04220 -0.01454 -0.05676 -1.86928 D16 2.67287 -0.00053 -0.06187 -0.01818 -0.08010 2.59277 D17 2.12258 -0.00005 -0.07761 -0.01822 -0.09584 2.02675 D18 -0.85350 0.00001 -0.06674 -0.01111 -0.07786 -0.93136 D19 1.25438 -0.00031 -0.02877 0.01562 -0.01310 1.24127 D20 -1.72170 -0.00025 -0.01790 0.02272 0.00487 -1.71683 D21 -2.22573 0.00041 -0.05636 -0.00449 -0.06087 -2.28660 D22 1.08137 0.00047 -0.04549 0.00261 -0.04290 1.03847 D23 -0.39635 0.00018 -0.04103 -0.00123 -0.04228 -0.43863 D24 2.91076 0.00024 -0.03016 0.00587 -0.02431 2.88645 D25 1.66998 0.00025 0.10196 0.00100 0.10304 1.77302 D26 -1.53014 0.00004 0.09022 -0.00385 0.08645 -1.44369 D27 2.99280 0.00026 0.10303 -0.00258 0.10053 3.09333 D28 -0.20732 0.00006 0.09129 -0.00742 0.08395 -0.12337 D29 -0.01647 -0.00010 0.10643 0.00090 0.10724 0.09077 D30 3.06659 -0.00030 0.09468 -0.00394 0.09066 -3.12594 D31 -1.73232 0.00029 0.11312 -0.00185 0.11120 -1.62112 D32 1.35074 0.00009 0.10138 -0.00669 0.09461 1.44536 D33 -2.85640 0.00038 0.08343 0.00470 0.08817 -2.76822 D34 0.28018 0.00034 0.09890 0.00477 0.10372 0.38390 D35 2.43506 -0.00027 0.03515 -0.01277 0.02234 2.45740 D36 -0.71155 -0.00030 0.05061 -0.01271 0.03788 -0.67366 D37 -1.10840 -0.00004 0.05333 0.00032 0.05362 -1.05479 D38 2.02818 -0.00008 0.06879 0.00038 0.06916 2.09734 D39 0.70686 0.00013 0.04477 -0.00311 0.04167 0.74853 D40 -2.43974 0.00010 0.06024 -0.00304 0.05721 -2.38253 D41 -1.99486 -0.00045 -0.02801 0.00404 -0.02343 -2.01829 D42 2.11585 -0.00026 -0.01003 0.00546 -0.00528 2.11057 D43 0.08368 -0.00016 -0.01671 0.00338 -0.01329 0.07039 D44 0.04676 -0.00022 -0.03258 0.00051 -0.03152 0.01524 D45 -2.12572 -0.00002 -0.01460 0.00193 -0.01337 -2.13908 D46 2.12530 0.00008 -0.02128 -0.00015 -0.02138 2.10392 D47 2.28470 -0.00026 -0.02673 0.00077 -0.02535 2.25935 D48 0.11222 -0.00007 -0.00875 0.00219 -0.00720 0.10502 D49 -1.91995 0.00003 -0.01543 0.00011 -0.01521 -1.93516 D50 -2.70695 -0.00032 -0.17757 -0.00048 -0.17795 -2.88490 D51 1.44488 -0.00052 -0.20908 0.00104 -0.20830 1.23658 D52 -0.61288 -0.00008 -0.21120 0.00070 -0.21021 -0.82309 D53 -0.41775 -0.00057 -0.17684 -0.00253 -0.17950 -0.59725 D54 -2.54910 -0.00077 -0.20835 -0.00101 -0.20985 -2.75895 D55 1.67633 -0.00033 -0.21048 -0.00136 -0.21177 1.46456 D56 1.63871 -0.00021 -0.18764 0.00090 -0.18639 1.45232 D57 -0.49264 -0.00041 -0.21915 0.00241 -0.21674 -0.70938 D58 -2.55040 0.00003 -0.22127 0.00207 -0.21865 -2.76906 D59 2.96074 0.00043 0.06824 -0.01047 0.05825 3.01899 D60 0.90868 -0.00003 0.06555 -0.01125 0.05418 0.96286 D61 -1.17043 0.00005 0.06201 -0.00982 0.05236 -1.11807 D62 0.66673 0.00096 0.07595 -0.00849 0.06816 0.73489 D63 -1.38533 0.00050 0.07326 -0.00927 0.06409 -1.32124 D64 2.81874 0.00058 0.06972 -0.00784 0.06227 2.88101 D65 -1.41459 0.00027 0.08000 -0.01028 0.06998 -1.34461 D66 2.81654 -0.00020 0.07731 -0.01105 0.06590 2.88244 D67 0.73743 -0.00012 0.07378 -0.00963 0.06408 0.80151 D68 -0.09073 0.00019 0.01823 -0.00315 0.01503 -0.07569 D69 2.06783 -0.00026 0.02408 -0.00475 0.01810 2.08593 D70 -2.22603 0.00031 0.00051 -0.00233 -0.00089 -2.22691 D71 0.01588 0.00022 0.20634 0.01284 0.21982 0.23571 D72 2.10222 0.00027 0.22758 0.01509 0.24322 2.34544 D73 -2.10431 0.00011 0.22467 0.01546 0.24005 -1.86425 D74 2.12350 0.00009 0.24330 0.01048 0.25458 2.37807 D75 -2.07335 0.00014 0.26454 0.01274 0.27798 -1.79538 D76 0.00331 -0.00001 0.26163 0.01311 0.27481 0.27811 D77 -2.07158 0.00016 0.25056 0.01048 0.26106 -1.81052 D78 0.01475 0.00021 0.27180 0.01274 0.28446 0.29922 D79 2.09141 0.00005 0.26889 0.01310 0.28129 2.37271 D80 0.39443 0.00026 -0.15692 -0.01833 -0.17545 0.21899 D81 2.53695 0.00009 -0.14579 -0.02241 -0.16833 2.36862 D82 -1.64746 -0.00001 -0.15157 -0.02387 -0.17591 -1.82337 D83 -1.69392 0.00023 -0.16658 -0.02252 -0.18935 -1.88326 D84 0.44860 0.00006 -0.15545 -0.02660 -0.18223 0.26637 D85 2.54738 -0.00004 -0.16123 -0.02806 -0.18981 2.35757 D86 2.51473 0.00077 -0.16855 -0.02111 -0.18931 2.32542 D87 -1.62594 0.00060 -0.15742 -0.02520 -0.18220 -1.80813 D88 0.47284 0.00050 -0.16320 -0.02666 -0.18978 0.28307 D89 -0.66204 -0.00075 0.05301 0.01661 0.06852 -0.59351 D90 1.37923 -0.00032 0.04967 0.01790 0.06730 1.44653 D91 -2.78629 -0.00043 0.05102 0.01608 0.06653 -2.71976 D92 -2.80189 -0.00047 0.04028 0.02030 0.05977 -2.74211 D93 -0.76062 -0.00004 0.03693 0.02160 0.05855 -0.70207 D94 1.35705 -0.00015 0.03829 0.01978 0.05778 1.41482 D95 1.38899 -0.00027 0.04764 0.02109 0.06829 1.45728 D96 -2.85293 0.00016 0.04430 0.02239 0.06706 -2.78587 D97 -0.73526 0.00005 0.04565 0.02057 0.06629 -0.66897 D98 -3.00305 0.00004 0.01399 0.00543 0.01942 -2.98363 D99 0.13170 0.00007 0.01464 0.00547 0.02010 0.15179 D100 -0.02352 0.00004 0.00329 -0.00132 0.00198 -0.02154 D101 3.11123 0.00006 0.00394 -0.00128 0.00266 3.11389 D102 3.02577 -0.00017 -0.01767 -0.00493 -0.02259 3.00317 D103 -0.12512 -0.00019 -0.02074 -0.00480 -0.02554 -0.15066 D104 0.03941 -0.00004 -0.00740 0.00187 -0.00553 0.03388 D105 -3.11148 -0.00005 -0.01047 0.00200 -0.00847 -3.11996 D106 -0.00369 -0.00001 0.00248 -0.00019 0.00230 -0.00139 D107 3.13825 -0.00000 0.00327 -0.00021 0.00306 3.14131 D108 -3.13854 -0.00003 0.00183 -0.00021 0.00162 -3.13692 D109 0.00340 -0.00003 0.00262 -0.00024 0.00238 0.00578 D110 0.01622 -0.00002 -0.00432 0.00120 -0.00312 0.01310 D111 -3.13397 -0.00001 -0.00624 0.00238 -0.00386 -3.13782 D112 -3.12572 -0.00003 -0.00511 0.00122 -0.00389 -3.12961 D113 0.00728 -0.00002 -0.00703 0.00241 -0.00462 0.00265 D114 -0.00068 0.00002 0.00030 -0.00066 -0.00036 -0.00104 D115 3.13411 0.00002 0.00182 -0.00041 0.00140 3.13551 D116 -3.13369 0.00001 0.00222 -0.00184 0.00038 -3.13331 D117 0.00110 0.00001 0.00374 -0.00160 0.00214 0.00324 D118 -0.02803 0.00001 0.00574 -0.00093 0.00481 -0.02322 D119 3.12271 0.00002 0.00878 -0.00106 0.00772 3.13043 D120 3.12034 0.00001 0.00422 -0.00117 0.00305 3.12339 D121 -0.01211 0.00003 0.00727 -0.00130 0.00597 -0.00615 D122 3.10727 -0.00011 -0.00746 -0.00540 -0.01289 3.09438 D123 -0.02504 -0.00003 -0.00642 -0.00660 -0.01303 -0.03807 D124 0.02449 0.00011 0.00400 -0.00055 0.00345 0.02794 D125 -3.10781 0.00019 0.00504 -0.00175 0.00330 -3.10451 D126 -3.10900 0.00008 0.00691 0.00461 0.01150 -3.09751 D127 0.01752 0.00010 0.00441 0.00452 0.00892 0.02643 D128 -0.02273 -0.00006 -0.00431 0.00005 -0.00426 -0.02699 D129 3.10379 -0.00004 -0.00681 -0.00004 -0.00684 3.09695 D130 -0.00912 -0.00007 -0.00093 0.00055 -0.00038 -0.00951 D131 3.13751 -0.00002 0.00078 -0.00033 0.00045 3.13795 D132 3.12332 -0.00015 -0.00198 0.00174 -0.00025 3.12308 D133 -0.01324 -0.00009 -0.00027 0.00086 0.00058 -0.01265 D134 -0.00858 -0.00002 -0.00194 -0.00005 -0.00198 -0.01056 D135 -3.14150 0.00003 -0.00083 -0.00000 -0.00084 3.14085 D136 3.12794 -0.00008 -0.00366 0.00084 -0.00282 3.12513 D137 -0.00498 -0.00003 -0.00256 0.00089 -0.00167 -0.00665 D138 0.01035 0.00007 0.00161 -0.00045 0.00116 0.01151 D139 -3.12585 0.00005 0.00315 -0.00068 0.00246 -3.12338 D140 -3.13991 0.00003 0.00050 -0.00049 0.00001 -3.13990 D141 0.00707 0.00000 0.00204 -0.00072 0.00131 0.00838 D142 0.00553 -0.00003 0.00158 0.00045 0.00203 0.00756 D143 -3.12075 -0.00005 0.00410 0.00057 0.00466 -3.11609 D144 -3.14143 -0.00001 0.00006 0.00068 0.00075 -3.14068 D145 0.01548 -0.00002 0.00258 0.00080 0.00337 0.01885 D146 -3.13716 0.00005 0.01933 -0.00152 0.01790 -3.11926 D147 -0.00389 0.00003 0.02492 -0.00431 0.02068 0.01679 D148 0.00928 0.00008 0.00448 -0.00157 0.00290 0.01218 D149 -3.14064 0.00006 0.01007 -0.00436 0.00568 -3.13495 D150 -3.12682 -0.00004 -0.01697 0.00167 -0.01520 3.14116 D151 0.04109 -0.00002 -0.01936 0.00369 -0.01559 0.02551 D152 0.00981 -0.00007 -0.00147 0.00173 0.00025 0.01006 D153 -3.10546 -0.00006 -0.00386 0.00376 -0.00013 -3.10559 D154 -0.02037 -0.00003 -0.00289 -0.00004 -0.00291 -0.02329 D155 3.12351 -0.00003 -0.00331 0.00007 -0.00324 3.12027 D156 3.12948 -0.00001 -0.00843 0.00273 -0.00567 3.12381 D157 -0.00982 -0.00001 -0.00886 0.00284 -0.00600 -0.01582 D158 0.01218 -0.00002 -0.00174 0.00151 -0.00024 0.01194 D159 -3.13461 0.00000 -0.00139 0.00084 -0.00057 -3.13518 D160 -3.13171 -0.00002 -0.00131 0.00140 0.00009 -3.13162 D161 0.00468 0.00000 -0.00097 0.00073 -0.00023 0.00444 D162 0.00679 0.00002 0.00474 -0.00135 0.00338 0.01018 D163 3.13627 0.00002 0.00213 -0.00080 0.00134 3.13762 D164 -3.12959 0.00000 0.00439 -0.00067 0.00370 -3.12589 D165 -0.00011 -0.00001 0.00177 -0.00012 0.00166 0.00155 D166 -0.01793 0.00002 -0.00313 -0.00028 -0.00339 -0.02132 D167 3.09726 0.00001 -0.00077 -0.00231 -0.00305 3.09421 D168 3.13571 0.00003 -0.00050 -0.00084 -0.00134 3.13436 D169 -0.03229 0.00002 0.00186 -0.00287 -0.00100 -0.03329 Item Value Threshold Converged? Maximum Force 0.002531 0.000450 NO RMS Force 0.000306 0.000300 NO Maximum Displacement 0.664074 0.001800 NO RMS Displacement 0.106899 0.001200 NO Predicted change in Energy=-4.816435D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C24H25OP Framework group C1[X(C24H25OP)] Deg. of freedom 147 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 -0.002938 0.021137 -0.236274 2 6 0 -0.919723 -0.201261 -1.899771 3 6 0 -2.232225 0.219212 -1.255014 4 6 0 -3.363446 -0.828461 -1.181911 5 6 0 -4.652915 -0.035096 -0.844139 6 6 0 -4.300706 1.464060 -1.075320 7 6 0 -2.960205 1.446529 -1.831075 8 1 0 -3.126942 1.295259 -2.906974 9 1 0 -2.374683 2.364452 -1.709521 10 1 0 -5.085403 2.004218 -1.615554 11 1 0 -4.159965 1.963404 -0.111061 12 1 0 -5.483925 -0.354151 -1.482976 13 1 0 -4.964113 -0.204636 0.191719 14 1 0 -3.136888 -1.617681 -0.459757 15 1 0 -3.463378 -1.307651 -2.164809 16 8 0 -1.699904 0.536812 0.049835 17 1 0 -0.867474 -1.223963 -2.286485 18 1 0 -0.543307 0.478299 -2.671477 19 6 0 1.720649 -0.108583 -1.112433 20 6 0 2.643706 0.946540 -1.145314 21 6 0 3.794645 0.889187 -1.939306 22 6 0 4.054455 -0.231455 -2.723840 23 6 0 3.143441 -1.290584 -2.720002 24 6 0 1.992047 -1.219573 -1.937276 25 1 0 1.298060 -2.056147 -1.964801 26 1 0 3.327088 -2.171388 -3.330879 27 1 0 4.949789 -0.278907 -3.338397 28 1 0 4.487086 1.727736 -1.938533 29 1 0 2.472093 1.837380 -0.550673 30 6 0 -0.022362 -1.531069 0.783321 31 6 0 1.070843 -2.406601 0.882858 32 6 0 1.014786 -3.529457 1.710307 33 6 0 -0.129153 -3.794032 2.463045 34 6 0 -1.213464 -2.919288 2.391823 35 6 0 -1.159980 -1.797150 1.564641 36 1 0 -1.992273 -1.104354 1.526437 37 1 0 -2.104707 -3.104274 2.986065 38 1 0 -0.171000 -4.669308 3.106213 39 1 0 1.873041 -4.194110 1.767714 40 1 0 1.977540 -2.214727 0.322169 41 6 0 0.532356 1.364304 0.962168 42 6 0 1.581534 1.101907 1.856244 43 6 0 1.989891 2.064814 2.779252 44 6 0 1.372682 3.317084 2.803704 45 6 0 0.337641 3.592185 1.910047 46 6 0 -0.088151 2.617976 1.003958 47 1 0 -0.921359 2.822317 0.342567 48 1 0 -0.150901 4.563304 1.924734 49 1 0 1.693131 4.071180 3.518033 50 1 0 2.791271 1.836520 3.477415 51 1 0 2.082423 0.138554 1.838448 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2138363 0.1700004 0.1591168 Standard basis: 6-31G(d) (6D, 7F) There are 444 symmetry adapted cartesian basis functions of A symmetry. There are 444 symmetry adapted basis functions of A symmetry. 444 basis functions, 852 primitive gaussians, 444 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2521.7793367526 Hartrees. NAtoms= 51 NActive= 51 NUniq= 51 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= 444 RedAO= T EigKep= 4.82D-04 NBF= 444 NBsUse= 444 1.00D-06 EigRej= -1.00D+00 NBFU= 444 Initial guess from the checkpoint file: "/scratch/webmo-5066/610391/Gau-1195.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999851 -0.009818 0.007993 -0.011719 Ang= -1.98 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1346.14199001 A.U. after 12 cycles NFock= 12 Conv=0.84D-08 -V/T= 2.0083 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 -0.001356543 0.001388116 0.000027213 2 6 0.000152773 0.001018138 -0.000822374 3 6 0.001879341 -0.000250246 -0.000899486 4 6 -0.001204344 0.000004128 0.001144740 5 6 0.000180343 0.000241016 -0.000346375 6 6 -0.000208936 0.000092765 -0.001002629 7 6 -0.000749751 -0.000294840 0.001055843 8 1 -0.000075274 0.000069425 0.000085495 9 1 -0.000084225 0.000021964 0.000130540 10 1 0.000022969 0.000090132 -0.000157638 11 1 0.000241799 0.000080006 0.000105348 12 1 0.000122393 -0.000316326 -0.000279375 13 1 0.000227086 -0.000001319 0.000347142 14 1 -0.000123580 0.000200460 0.000231489 15 1 -0.000008594 -0.000042884 -0.000195551 16 8 0.000973771 -0.001339625 0.000503400 17 1 -0.000209353 0.000194341 -0.000161261 18 1 0.000089876 0.000046816 0.000009418 19 6 -0.000362034 -0.001553644 0.000164594 20 6 0.000118284 0.000727182 -0.000103377 21 6 0.000348878 0.000064035 -0.000135739 22 6 -0.000224315 -0.000066279 0.000245177 23 6 -0.000265222 0.000201923 0.000072591 24 6 0.000506286 0.000116929 0.000191744 25 1 -0.000021301 -0.000123802 0.000034705 26 1 0.000029686 0.000006633 -0.000044258 27 1 -0.000002186 -0.000087197 -0.000067500 28 1 -0.000030005 -0.000014287 0.000106340 29 1 -0.000071661 -0.000186757 0.000020482 30 6 0.000349488 -0.000433364 -0.000150693 31 6 0.000036948 0.000527487 -0.000162157 32 6 -0.000080732 -0.000302563 -0.000192810 33 6 -0.000260112 -0.000065195 -0.000081800 34 6 0.000166959 0.000060167 0.000066482 35 6 0.000149443 -0.000232070 0.000089309 36 1 -0.000257024 0.000184351 -0.000086412 37 1 -0.000059615 0.000032627 -0.000020948 38 1 0.000028408 0.000006733 0.000014938 39 1 0.000049850 -0.000014698 0.000050085 40 1 -0.000023118 -0.000224116 0.000014793 41 6 -0.000954923 -0.000214528 0.000562215 42 6 0.000272177 0.000301198 -0.000589254 43 6 -0.000255843 -0.000200704 0.000131526 44 6 0.000350344 0.000123870 0.000154537 45 6 0.000176595 0.000121001 -0.000394525 46 6 0.000523216 0.000275187 0.000213182 47 1 0.000048499 -0.000015532 -0.000024251 48 1 -0.000060314 -0.000055173 0.000105075 49 1 -0.000108084 0.000008892 -0.000015947 50 1 -0.000037740 0.000028985 0.000070380 51 1 0.000049416 -0.000199362 -0.000014420 ------------------------------------------------------------------- Cartesian Forces: Max 0.001879341 RMS 0.000422147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001230789 RMS 0.000197996 Search for a local minimum. Step number 27 out of a maximum of 306 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 26 27 DE= -1.00D-03 DEPred=-4.82D-04 R= 2.08D+00 TightC=F SS= 1.41D+00 RLast= 1.24D+00 DXNew= 2.5227D+00 3.7276D+00 Trust test= 2.08D+00 RLast= 1.24D+00 DXMaxT set to 2.52D+00 ITU= 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00003 0.00155 0.00645 0.00790 0.00956 Eigenvalues --- 0.01146 0.01737 0.01763 0.01929 0.02118 Eigenvalues --- 0.02178 0.02251 0.02634 0.02800 0.02823 Eigenvalues --- 0.02848 0.02852 0.02853 0.02854 0.02855 Eigenvalues --- 0.02856 0.02856 0.02856 0.02857 0.02857 Eigenvalues --- 0.02857 0.02858 0.02859 0.02859 0.02865 Eigenvalues --- 0.02873 0.02881 0.02898 0.02990 0.03021 Eigenvalues --- 0.03122 0.03609 0.03830 0.04099 0.04253 Eigenvalues --- 0.04593 0.04750 0.04924 0.05172 0.05288 Eigenvalues --- 0.05480 0.05576 0.05717 0.06135 0.06397 Eigenvalues --- 0.06932 0.07083 0.07229 0.07325 0.08016 Eigenvalues --- 0.08763 0.09426 0.10388 0.11286 0.11900 Eigenvalues --- 0.12603 0.14212 0.15295 0.15940 0.15992 Eigenvalues --- 0.15997 0.15999 0.16000 0.16000 0.16001 Eigenvalues --- 0.16007 0.16023 0.16036 0.16067 0.16080 Eigenvalues --- 0.16135 0.16202 0.16568 0.19747 0.20131 Eigenvalues --- 0.20724 0.21700 0.21980 0.22006 0.22018 Eigenvalues --- 0.22020 0.22028 0.22138 0.22986 0.23257 Eigenvalues --- 0.23434 0.23946 0.24710 0.25787 0.26876 Eigenvalues --- 0.27315 0.28265 0.28798 0.28858 0.29914 Eigenvalues --- 0.30468 0.31510 0.31926 0.31959 0.31985 Eigenvalues --- 0.32044 0.32111 0.32131 0.32197 0.32293 Eigenvalues --- 0.32333 0.32643 0.32787 0.33239 0.33243 Eigenvalues --- 0.33246 0.33250 0.33254 0.33259 0.33262 Eigenvalues --- 0.33270 0.33445 0.33572 0.33701 0.33717 Eigenvalues --- 0.34558 0.35181 0.40403 0.49064 0.50474 Eigenvalues --- 0.50592 0.50899 0.51168 0.51863 0.52426 Eigenvalues --- 0.55879 0.56222 0.56557 0.56679 0.56737 Eigenvalues --- 0.56758 0.56773 0.56810 0.56855 0.57233 Eigenvalues --- 0.57547 0.61481 Eigenvalue 1 is 2.97D-05 Eigenvector: D78 D79 D75 D76 D77 1 -0.22785 -0.22731 -0.22059 -0.22006 -0.20879 D74 D72 D73 D71 D58 1 -0.20154 -0.19527 -0.19473 -0.17621 0.17077 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-6.42506316D-04. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: -0.44310 0.47212 0.75402 0.58058 -0.59903 RFO-DIIS coefs: -0.65558 0.89099 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.09214097 RMS(Int)= 0.00801492 Iteration 2 RMS(Cart)= 0.00936876 RMS(Int)= 0.00158917 Iteration 3 RMS(Cart)= 0.00011776 RMS(Int)= 0.00158529 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00158529 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.61387 -0.00078 0.01359 -0.00268 0.01289 3.62675 R2 3.39492 0.00123 -0.02013 0.00466 -0.01380 3.38112 R3 3.66199 -0.00061 -0.00990 0.00040 -0.00950 3.65249 R4 3.50965 0.00052 -0.00272 0.00096 -0.00176 3.50789 R5 3.54891 -0.00009 0.01117 -0.00166 0.00951 3.55842 R6 2.87535 0.00054 0.00079 0.00090 -0.00060 2.87475 R7 2.06853 -0.00001 -0.00012 -0.00010 -0.00023 2.06831 R8 2.06925 0.00004 -0.00042 0.00017 -0.00026 2.06899 R9 2.91693 0.00016 0.01291 0.00154 0.01550 2.93243 R10 2.90803 -0.00045 0.00237 -0.00022 0.00107 2.90910 R11 2.72990 0.00013 0.00501 -0.00136 0.00136 2.73126 R12 2.93136 0.00048 -0.00441 0.00263 -0.00005 2.93131 R13 2.06638 -0.00023 -0.00032 -0.00043 -0.00075 2.06563 R14 2.07500 -0.00016 -0.00145 -0.00058 -0.00204 2.07297 R15 2.94274 0.00011 -0.01078 -0.00067 -0.01153 2.93121 R16 2.07051 -0.00016 0.00179 -0.00020 0.00159 2.07210 R17 2.06887 -0.00010 0.00029 -0.00007 0.00022 2.06909 R18 2.90822 -0.00024 -0.00447 0.00049 -0.00563 2.90259 R19 2.06955 -0.00008 0.00004 0.00021 0.00025 2.06980 R20 2.06918 0.00004 0.00211 -0.00025 0.00186 2.07104 R21 2.07719 0.00012 0.00023 0.00006 0.00029 2.07748 R22 2.07026 -0.00007 -0.00071 0.00023 -0.00048 2.06978 R23 2.64993 0.00041 0.00077 0.00002 0.00078 2.65072 R24 2.66466 -0.00016 -0.00016 -0.00022 -0.00039 2.66427 R25 2.64452 -0.00006 -0.00011 -0.00031 -0.00042 2.64410 R26 2.04985 -0.00012 -0.00087 0.00010 -0.00077 2.04908 R27 2.63129 0.00034 0.00027 0.00013 0.00041 2.63170 R28 2.05506 -0.00007 -0.00027 0.00002 -0.00025 2.05482 R29 2.64002 -0.00005 -0.00007 -0.00018 -0.00024 2.63978 R30 2.05412 -0.00005 -0.00012 0.00000 -0.00012 2.05400 R31 2.63440 0.00024 0.00008 0.00015 0.00023 2.63463 R32 2.05513 -0.00005 -0.00021 0.00002 -0.00019 2.05493 R33 2.05471 0.00013 -0.00102 0.00021 -0.00081 2.05390 R34 2.65341 0.00021 -0.00145 0.00008 -0.00138 2.65203 R35 2.65601 -0.00007 -0.00085 0.00019 -0.00067 2.65534 R36 2.63793 0.00035 0.00118 -0.00013 0.00105 2.63898 R37 2.04692 -0.00016 0.00051 -0.00015 0.00036 2.04728 R38 2.63562 -0.00007 -0.00017 -0.00004 -0.00021 2.63540 R39 2.05421 -0.00006 -0.00016 0.00002 -0.00014 2.05408 R40 2.63614 0.00017 0.00097 -0.00006 0.00091 2.63705 R41 2.05409 -0.00002 -0.00011 0.00002 -0.00009 2.05400 R42 2.63634 0.00000 -0.00062 -0.00004 -0.00065 2.63569 R43 2.05421 -0.00007 -0.00018 0.00002 -0.00015 2.05406 R44 2.04766 -0.00024 0.00021 0.00020 0.00040 2.04806 R45 2.65168 0.00026 0.00100 -0.00031 0.00067 2.65236 R46 2.64458 0.00078 0.00182 -0.00027 0.00153 2.64612 R47 2.63608 -0.00021 -0.00017 -0.00008 -0.00024 2.63583 R48 2.05212 0.00005 0.00023 -0.00000 0.00023 2.05235 R49 2.63867 0.00026 0.00044 -0.00002 0.00044 2.63911 R50 2.05430 -0.00005 -0.00000 0.00001 0.00001 2.05431 R51 2.63589 -0.00013 -0.00040 0.00000 -0.00038 2.63551 R52 2.05417 -0.00004 -0.00004 -0.00000 -0.00004 2.05413 R53 2.63979 0.00021 0.00101 -0.00024 0.00077 2.64056 R54 2.05447 -0.00007 -0.00007 0.00001 -0.00006 2.05441 R55 2.04705 -0.00000 0.00030 0.00021 0.00051 2.04756 A1 1.28605 0.00014 0.00115 -0.00118 -0.00158 1.28447 A2 1.59612 -0.00029 0.00849 -0.00006 0.00673 1.60285 A3 1.95555 0.00060 -0.04203 0.00653 -0.03590 1.91965 A4 2.45738 -0.00057 0.05567 -0.00811 0.04917 2.50655 A5 2.76895 0.00001 -0.03427 0.00367 -0.02933 2.73963 A6 1.71387 -0.00005 0.02316 -0.00239 0.02048 1.73435 A7 1.53310 -0.00032 -0.00734 -0.00017 -0.00970 1.52340 A8 1.77376 0.00004 0.01614 -0.00204 0.01347 1.78723 A9 1.65377 0.00034 -0.00335 0.00195 0.00190 1.65567 A10 1.82388 -0.00006 -0.01979 0.00128 -0.01949 1.80440 A11 1.58359 0.00023 -0.00617 0.00223 -0.00325 1.58033 A12 1.97477 -0.00020 0.00777 -0.00040 0.00739 1.98217 A13 1.95635 -0.00002 0.00431 -0.00190 0.00195 1.95830 A14 2.03651 -0.00008 -0.00450 0.00190 -0.00317 2.03334 A15 2.00828 0.00005 -0.00568 0.00017 -0.00553 2.00275 A16 1.89066 0.00003 0.00367 -0.00163 0.00244 1.89310 A17 2.05406 -0.00014 0.00317 0.00087 0.00109 2.05515 A18 2.05990 -0.00034 -0.00928 0.00034 -0.01074 2.04916 A19 1.69678 0.00005 -0.00203 -0.00110 -0.00247 1.69431 A20 1.78479 0.00022 0.01056 0.00099 0.01674 1.80152 A21 1.95681 0.00012 -0.00483 -0.00007 -0.00547 1.95133 A22 1.91463 0.00011 0.00080 -0.00136 -0.00151 1.91313 A23 1.84666 -0.00051 0.00422 -0.00223 0.01617 1.86283 A24 1.94906 0.00007 -0.01804 -0.00030 -0.02313 1.92593 A25 1.89706 0.00021 0.02034 0.00071 0.01791 1.91497 A26 1.97966 0.00010 -0.01728 0.00429 -0.01672 1.96294 A27 1.92033 0.00034 0.01210 -0.00160 0.00727 1.92760 A28 1.87030 -0.00018 -0.00121 -0.00097 -0.00035 1.86995 A29 1.84630 -0.00002 -0.01132 0.00166 0.00291 1.84922 A30 1.93327 -0.00001 -0.00201 0.00117 -0.00435 1.92891 A31 1.94240 0.00020 0.00675 0.00079 0.00401 1.94641 A32 1.94477 0.00006 -0.01002 -0.00243 -0.01642 1.92836 A33 1.93247 -0.00001 0.01492 -0.00052 0.01101 1.94348 A34 1.86605 -0.00021 0.00124 -0.00068 0.00253 1.86858 A35 1.83273 0.00001 -0.01806 -0.00128 -0.01193 1.82079 A36 1.96709 -0.00004 0.00608 -0.00297 -0.00035 1.96674 A37 1.91491 0.00016 0.00121 0.00361 0.00398 1.91889 A38 1.96870 -0.00008 0.00592 -0.00136 0.00244 1.97114 A39 1.90254 0.00008 0.00268 0.00220 0.00273 1.90527 A40 1.87714 -0.00011 0.00172 0.00011 0.00315 1.88029 A41 1.81039 -0.00016 0.00159 -0.00024 0.00631 1.81670 A42 1.90541 0.00012 0.00042 0.00082 0.00095 1.90637 A43 1.95398 -0.00002 -0.00411 -0.00013 -0.00691 1.94708 A44 1.92848 0.00034 -0.00572 0.00040 -0.00595 1.92254 A45 1.98396 -0.00018 0.00615 -0.00040 0.00356 1.98752 A46 1.88072 -0.00008 0.00141 -0.00036 0.00185 1.88257 A47 1.71238 -0.00043 0.00520 0.00030 0.00647 1.71886 A48 2.14803 0.00008 0.00268 -0.00133 0.00144 2.14947 A49 2.08106 -0.00022 -0.00125 0.00112 -0.00004 2.08103 A50 2.04028 0.00010 0.00092 -0.00004 0.00092 2.04120 A51 2.12215 -0.00011 -0.00074 0.00002 -0.00075 2.12140 A52 2.09548 -0.00008 -0.00079 0.00005 -0.00073 2.09475 A53 2.06554 0.00019 0.00152 -0.00006 0.00147 2.06701 A54 2.10147 -0.00001 -0.00008 0.00007 -0.00001 2.10146 A55 2.08480 0.00006 0.00026 -0.00008 0.00018 2.08499 A56 2.09691 -0.00005 -0.00018 0.00001 -0.00017 2.09674 A57 2.07936 0.00006 0.00041 -0.00004 0.00038 2.07974 A58 2.10293 -0.00001 0.00004 -0.00005 -0.00001 2.10292 A59 2.10085 -0.00005 -0.00045 0.00009 -0.00036 2.10049 A60 2.09615 -0.00003 0.00004 -0.00007 -0.00003 2.09612 A61 2.09712 0.00001 -0.00003 0.00012 0.00009 2.09720 A62 2.08991 0.00002 -0.00001 -0.00005 -0.00006 2.08985 A63 2.12650 -0.00001 -0.00070 0.00008 -0.00064 2.12586 A64 2.09228 0.00000 0.00147 -0.00019 0.00128 2.09356 A65 2.06434 0.00000 -0.00075 0.00012 -0.00062 2.06372 A66 2.15545 0.00015 0.00313 0.00096 0.00414 2.15958 A67 2.06221 -0.00009 -0.00467 -0.00090 -0.00552 2.05669 A68 2.06317 -0.00006 0.00215 -0.00006 0.00212 2.06529 A69 2.10868 -0.00004 -0.00134 -0.00004 -0.00138 2.10730 A70 2.09968 0.00017 0.00073 0.00027 0.00101 2.10068 A71 2.07479 -0.00013 0.00060 -0.00023 0.00037 2.07517 A72 2.10069 0.00001 -0.00029 0.00013 -0.00015 2.10054 A73 2.08452 0.00001 0.00050 -0.00021 0.00029 2.08481 A74 2.09796 -0.00002 -0.00021 0.00007 -0.00014 2.09782 A75 2.08406 -0.00005 0.00074 -0.00006 0.00068 2.08475 A76 2.09865 0.00005 -0.00002 0.00004 0.00001 2.09866 A77 2.10043 -0.00000 -0.00071 0.00003 -0.00069 2.09975 A78 2.10000 0.00004 -0.00072 0.00006 -0.00066 2.09934 A79 2.09748 -0.00005 -0.00028 0.00007 -0.00021 2.09726 A80 2.08568 0.00001 0.00100 -0.00011 0.00088 2.08657 A81 2.10937 0.00009 -0.00050 -0.00002 -0.00053 2.10884 A82 2.07266 -0.00027 0.00139 -0.00047 0.00092 2.07359 A83 2.10102 0.00018 -0.00090 0.00053 -0.00037 2.10065 A84 2.07828 0.00056 0.00522 0.00076 0.00612 2.08440 A85 2.13339 -0.00026 -0.00266 -0.00129 -0.00382 2.12957 A86 2.07147 -0.00030 -0.00283 0.00051 -0.00226 2.06921 A87 2.10761 0.00010 0.00129 -0.00028 0.00098 2.10859 A88 2.09477 -0.00006 -0.00041 0.00001 -0.00039 2.09438 A89 2.08080 -0.00004 -0.00089 0.00027 -0.00060 2.08019 A90 2.09584 0.00015 0.00075 -0.00005 0.00070 2.09654 A91 2.08954 -0.00012 -0.00043 0.00008 -0.00035 2.08919 A92 2.09780 -0.00003 -0.00032 -0.00003 -0.00035 2.09745 A93 2.08709 0.00002 -0.00068 0.00008 -0.00058 2.08651 A94 2.09828 -0.00010 -0.00026 -0.00012 -0.00039 2.09788 A95 2.09781 0.00008 0.00094 0.00004 0.00097 2.09878 A96 2.09926 -0.00003 -0.00025 -0.00000 -0.00025 2.09901 A97 2.09551 0.00013 0.00079 0.00002 0.00081 2.09632 A98 2.08833 -0.00010 -0.00051 -0.00003 -0.00054 2.08779 A99 2.10478 0.00007 0.00178 -0.00027 0.00148 2.10626 A100 2.08495 0.00001 0.00031 -0.00007 0.00025 2.08520 A101 2.09316 -0.00007 -0.00207 0.00033 -0.00173 2.09143 D1 -0.05850 -0.00008 -0.00748 0.00170 -0.00529 -0.06379 D2 -2.14584 -0.00005 -0.00114 -0.00143 -0.00201 -2.14785 D3 1.99306 0.00007 -0.01577 0.00249 -0.01246 1.98060 D4 -2.92850 -0.00026 0.04458 -0.00467 0.03938 -2.88912 D5 1.26734 -0.00023 0.05092 -0.00780 0.04267 1.31001 D6 -0.87694 -0.00011 0.03629 -0.00387 0.03221 -0.84473 D7 1.55408 -0.00025 0.02961 -0.00322 0.02653 1.58060 D8 -0.53327 -0.00022 0.03596 -0.00636 0.02981 -0.50346 D9 -2.67755 -0.00010 0.02133 -0.00243 0.01935 -2.65819 D10 -1.19476 -0.00022 0.06869 -0.00347 0.06404 -1.13072 D11 3.00108 -0.00019 0.07504 -0.00661 0.06732 3.06840 D12 0.85680 -0.00006 0.06041 -0.00268 0.05687 0.91367 D13 0.06224 0.00009 0.00794 -0.00175 0.00565 0.06789 D14 0.89025 -0.00056 0.11118 -0.01644 0.09593 0.98618 D15 -1.86928 -0.00055 0.05773 -0.00913 0.04849 -1.82080 D16 2.59277 -0.00045 0.07932 -0.01040 0.06977 2.66254 D17 2.02675 -0.00051 0.08452 -0.00495 0.08074 2.10748 D18 -0.93136 -0.00030 0.06680 -0.00332 0.06467 -0.86669 D19 1.24127 0.00005 -0.00882 0.00888 -0.00113 1.24014 D20 -1.71683 0.00027 -0.02654 0.01052 -0.01720 -1.73403 D21 -2.28660 0.00004 0.04537 0.00151 0.04699 -2.23962 D22 1.03847 0.00026 0.02765 0.00314 0.03092 1.06939 D23 -0.43863 0.00007 0.02642 0.00299 0.02929 -0.40934 D24 2.88645 0.00029 0.00870 0.00463 0.01322 2.89966 D25 1.77302 0.00004 -0.08524 0.00189 -0.08309 1.68993 D26 -1.44369 -0.00001 -0.07246 0.00194 -0.07024 -1.51392 D27 3.09333 0.00020 -0.07970 0.00000 -0.07969 3.01364 D28 -0.12337 0.00015 -0.06692 0.00005 -0.06684 -0.19021 D29 0.09077 0.00020 -0.08955 0.00118 -0.08679 0.00398 D30 -3.12594 0.00015 -0.07677 0.00123 -0.07393 3.08332 D31 -1.62112 -0.00016 -0.08520 -0.00061 -0.08771 -1.70883 D32 1.44536 -0.00020 -0.07242 -0.00056 -0.07486 1.37050 D33 -2.76822 0.00007 -0.07098 0.00006 -0.06942 -2.83764 D34 0.38390 0.00008 -0.08570 0.00295 -0.08119 0.30271 D35 2.45740 -0.00013 -0.00612 -0.00360 -0.01101 2.44639 D36 -0.67366 -0.00012 -0.02084 -0.00071 -0.02279 -0.69645 D37 -1.05479 -0.00013 -0.04160 0.00029 -0.04155 -1.09633 D38 2.09734 -0.00011 -0.05632 0.00318 -0.05332 2.04402 D39 0.74853 0.00000 -0.02870 -0.00109 -0.02986 0.71867 D40 -2.38253 0.00002 -0.04342 0.00180 -0.04164 -2.42416 D41 -2.01829 0.00001 0.01409 -0.00150 0.01378 -2.00450 D42 2.11057 0.00015 0.00442 -0.00417 -0.00180 2.10878 D43 0.07039 0.00013 0.00828 -0.00195 0.00596 0.07635 D44 0.01524 -0.00011 0.01816 -0.00019 0.01960 0.03484 D45 -2.13908 0.00003 0.00849 -0.00286 0.00402 -2.13506 D46 2.10392 0.00001 0.01235 -0.00063 0.01178 2.11570 D47 2.25935 -0.00009 0.01370 -0.00056 0.01453 2.27388 D48 0.10502 0.00004 0.00402 -0.00323 -0.00105 0.10397 D49 -1.93516 0.00002 0.00788 -0.00100 0.00671 -1.92845 D50 -2.88490 -0.00012 0.15886 -0.00034 0.15847 -2.72643 D51 1.23658 0.00005 0.18760 -0.00396 0.18236 1.41894 D52 -0.82309 0.00010 0.18803 -0.00305 0.18553 -0.63757 D53 -0.59725 -0.00049 0.15821 0.00165 0.15965 -0.43759 D54 -2.75895 -0.00031 0.18695 -0.00198 0.18355 -2.57540 D55 1.46456 -0.00027 0.18738 -0.00106 0.18671 1.65127 D56 1.45232 -0.00018 0.16293 0.00059 0.16493 1.61725 D57 -0.70938 -0.00000 0.19168 -0.00304 0.18882 -0.52057 D58 -2.76906 0.00005 0.19210 -0.00212 0.19198 -2.57708 D59 3.01899 0.00038 -0.05648 0.00417 -0.05072 2.96827 D60 0.96286 0.00002 -0.05088 0.00346 -0.04759 0.91527 D61 -1.11807 0.00005 -0.05033 0.00346 -0.04622 -1.16429 D62 0.73489 0.00063 -0.06304 0.00186 -0.05903 0.67587 D63 -1.32124 0.00026 -0.05744 0.00115 -0.05590 -1.37714 D64 2.88101 0.00030 -0.05688 0.00114 -0.05453 2.82649 D65 -1.34461 0.00033 -0.06353 0.00202 -0.06097 -1.40558 D66 2.88244 -0.00004 -0.05794 0.00131 -0.05784 2.82460 D67 0.80151 -0.00000 -0.05738 0.00131 -0.05647 0.74504 D68 -0.07569 -0.00009 -0.01000 0.00225 -0.00712 -0.08282 D69 2.08593 -0.00018 -0.00945 0.00260 -0.00957 2.07637 D70 -2.22691 0.00023 0.00112 0.00296 0.00681 -2.22010 D71 0.23571 0.00020 -0.19401 -0.00376 -0.19695 0.03876 D72 2.34544 0.00025 -0.21362 -0.00502 -0.21731 2.12813 D73 -1.86425 0.00012 -0.20899 -0.00459 -0.21440 -2.07865 D74 2.37807 -0.00001 -0.22359 -0.00304 -0.22489 2.15319 D75 -1.79538 0.00004 -0.24320 -0.00430 -0.24525 -2.04063 D76 0.27811 -0.00010 -0.23857 -0.00387 -0.24234 0.03578 D77 -1.81052 0.00007 -0.22834 -0.00254 -0.23140 -2.04192 D78 0.29922 0.00012 -0.24795 -0.00380 -0.25177 0.04745 D79 2.37271 -0.00001 -0.24332 -0.00337 -0.24885 2.12385 D80 0.21899 0.00003 0.15461 0.00409 0.15868 0.37767 D81 2.36862 -0.00009 0.15353 -0.00021 0.15350 2.52212 D82 -1.82337 -0.00015 0.16064 0.00047 0.16002 -1.66335 D83 -1.88326 0.00002 0.16887 0.00299 0.17119 -1.71207 D84 0.26637 -0.00010 0.16779 -0.00131 0.16601 0.43238 D85 2.35757 -0.00016 0.17490 -0.00063 0.17253 2.53010 D86 2.32542 0.00025 0.16446 0.00576 0.17154 2.49696 D87 -1.80813 0.00013 0.16338 0.00145 0.16636 -1.64177 D88 0.28307 0.00007 0.17049 0.00214 0.17288 0.45594 D89 -0.59351 -0.00034 -0.05786 -0.00329 -0.06389 -0.65741 D90 1.44653 -0.00013 -0.05920 -0.00228 -0.06214 1.38439 D91 -2.71976 -0.00010 -0.05738 -0.00275 -0.06164 -2.78141 D92 -2.74211 -0.00024 -0.05673 0.00205 -0.05687 -2.79899 D93 -0.70207 -0.00003 -0.05807 0.00306 -0.05512 -0.75719 D94 1.41482 -0.00001 -0.05625 0.00260 -0.05462 1.36020 D95 1.45728 -0.00011 -0.06468 0.00129 -0.06426 1.39302 D96 -2.78587 0.00010 -0.06602 0.00229 -0.06250 -2.84837 D97 -0.66897 0.00013 -0.06419 0.00183 -0.06201 -0.73098 D98 -2.98363 0.00020 -0.01815 0.00122 -0.01692 -3.00055 D99 0.15179 0.00020 -0.02005 0.00251 -0.01755 0.13425 D100 -0.02154 -0.00004 -0.00103 -0.00026 -0.00128 -0.02282 D101 3.11389 -0.00005 -0.00293 0.00102 -0.00191 3.11198 D102 3.00317 -0.00014 0.02143 -0.00200 0.01944 3.02261 D103 -0.15066 -0.00016 0.02350 -0.00155 0.02196 -0.12870 D104 0.03388 0.00006 0.00462 -0.00032 0.00429 0.03817 D105 -3.11996 0.00005 0.00669 0.00013 0.00681 -3.11314 D106 -0.00139 -0.00001 -0.00277 0.00068 -0.00209 -0.00348 D107 3.14131 -0.00002 -0.00311 0.00060 -0.00251 3.13880 D108 -3.13692 0.00000 -0.00088 -0.00058 -0.00146 -3.13839 D109 0.00578 -0.00001 -0.00122 -0.00066 -0.00188 0.00389 D110 0.01310 0.00003 0.00302 -0.00050 0.00252 0.01562 D111 -3.13782 0.00005 0.00327 -0.00048 0.00279 -3.13504 D112 -3.12961 0.00004 0.00337 -0.00043 0.00294 -3.12667 D113 0.00265 0.00006 0.00361 -0.00040 0.00321 0.00586 D114 -0.00104 -0.00001 0.00051 -0.00007 0.00044 -0.00060 D115 3.13551 -0.00000 -0.00085 -0.00023 -0.00108 3.13443 D116 -3.13331 -0.00003 0.00026 -0.00009 0.00016 -3.13315 D117 0.00324 -0.00002 -0.00110 -0.00025 -0.00135 0.00189 D118 -0.02322 -0.00004 -0.00442 0.00049 -0.00393 -0.02715 D119 3.13043 -0.00002 -0.00648 0.00005 -0.00643 3.12400 D120 3.12339 -0.00004 -0.00307 0.00065 -0.00242 3.12097 D121 -0.00615 -0.00003 -0.00512 0.00020 -0.00492 -0.01106 D122 3.09438 -0.00003 0.01084 -0.00033 0.01042 3.10480 D123 -0.03807 -0.00007 0.01220 -0.00093 0.01119 -0.02688 D124 0.02794 0.00002 -0.00185 -0.00035 -0.00218 0.02576 D125 -3.10451 -0.00002 -0.00049 -0.00095 -0.00141 -3.10592 D126 -3.09751 0.00002 -0.00962 0.00047 -0.00922 -3.10673 D127 0.02643 0.00001 -0.01041 0.00301 -0.00744 0.01899 D128 -0.02699 -0.00002 0.00247 0.00057 0.00303 -0.02395 D129 3.09695 -0.00003 0.00168 0.00311 0.00481 3.10176 D130 -0.00951 -0.00001 0.00013 -0.00014 -0.00002 -0.00953 D131 3.13795 -0.00003 -0.00032 0.00010 -0.00022 3.13773 D132 3.12308 0.00003 -0.00121 0.00046 -0.00078 3.12230 D133 -0.01265 0.00001 -0.00167 0.00071 -0.00097 -0.01363 D134 -0.01056 -0.00001 0.00105 0.00040 0.00146 -0.00910 D135 3.14085 -0.00000 0.00097 -0.00011 0.00087 -3.14147 D136 3.12513 0.00001 0.00150 0.00016 0.00165 3.12678 D137 -0.00665 0.00002 0.00143 -0.00036 0.00107 -0.00559 D138 0.01151 0.00002 -0.00043 -0.00018 -0.00060 0.01091 D139 -3.12338 0.00002 -0.00030 -0.00131 -0.00162 -3.12500 D140 -3.13990 0.00001 -0.00035 0.00034 -0.00001 -3.13991 D141 0.00838 0.00001 -0.00023 -0.00079 -0.00103 0.00736 D142 0.00756 -0.00000 -0.00137 -0.00031 -0.00170 0.00586 D143 -3.11609 0.00002 -0.00061 -0.00289 -0.00352 -3.11961 D144 -3.14068 -0.00000 -0.00150 0.00081 -0.00069 -3.14137 D145 0.01885 0.00002 -0.00074 -0.00176 -0.00251 0.01634 D146 -3.11926 -0.00004 -0.01608 0.00283 -0.01302 -3.13227 D147 0.01679 -0.00009 -0.01889 0.00337 -0.01534 0.00145 D148 0.01218 -0.00006 -0.00169 0.00003 -0.00166 0.01052 D149 -3.13495 -0.00011 -0.00451 0.00057 -0.00399 -3.13894 D150 3.14116 0.00003 0.01303 -0.00258 0.01072 -3.13130 D151 0.02551 0.00003 0.01244 -0.00193 0.01074 0.03625 D152 0.01006 0.00004 -0.00125 0.00029 -0.00100 0.00906 D153 -3.10559 0.00004 -0.00184 0.00095 -0.00098 -3.10658 D154 -0.02329 0.00002 0.00241 -0.00022 0.00222 -0.02107 D155 3.12027 0.00003 0.00226 -0.00002 0.00223 3.12250 D156 3.12381 0.00007 0.00520 -0.00075 0.00453 3.12833 D157 -0.01582 0.00008 0.00505 -0.00056 0.00453 -0.01129 D158 0.01194 0.00002 -0.00016 0.00009 -0.00011 0.01183 D159 -3.13518 0.00003 -0.00002 0.00018 0.00013 -3.13505 D160 -3.13162 0.00001 -0.00002 -0.00011 -0.00012 -3.13174 D161 0.00444 0.00002 0.00012 -0.00002 0.00012 0.00456 D162 0.01018 -0.00004 -0.00277 0.00024 -0.00255 0.00762 D163 3.13762 -0.00002 -0.00028 -0.00049 -0.00075 3.13687 D164 -3.12589 -0.00004 -0.00291 0.00015 -0.00279 -3.12868 D165 0.00155 -0.00002 -0.00042 -0.00059 -0.00099 0.00056 D166 -0.02132 0.00000 0.00349 -0.00043 0.00312 -0.01820 D167 3.09421 0.00001 0.00412 -0.00109 0.00313 3.09734 D168 3.13436 -0.00002 0.00101 0.00030 0.00132 3.13568 D169 -0.03329 -0.00001 0.00164 -0.00036 0.00133 -0.03196 Item Value Threshold Converged? Maximum Force 0.001231 0.000450 NO RMS Force 0.000198 0.000300 YES Maximum Displacement 0.606119 0.001800 NO RMS Displacement 0.092560 0.001200 NO Predicted change in Energy=-7.501110D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C24H25OP Framework group C1[X(C24H25OP)] Deg. of freedom 147 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 -0.002913 0.024256 -0.235527 2 6 0 -0.981744 -0.254729 -1.862599 3 6 0 -2.258143 0.235770 -1.195947 4 6 0 -3.415399 -0.781917 -1.014073 5 6 0 -4.723998 0.044184 -0.907797 6 6 0 -4.307540 1.527498 -1.087636 7 6 0 -2.958227 1.457468 -1.818184 8 1 0 -3.117198 1.276252 -2.890786 9 1 0 -2.351665 2.363810 -1.716857 10 1 0 -5.056828 2.113828 -1.630267 11 1 0 -4.162241 1.996433 -0.107794 12 1 0 -5.431161 -0.253556 -1.691122 13 1 0 -5.223188 -0.116025 0.053444 14 1 0 -3.240438 -1.402711 -0.131556 15 1 0 -3.456178 -1.454609 -1.879613 16 8 0 -1.666621 0.607767 0.069230 17 1 0 -0.977255 -1.294882 -2.203179 18 1 0 -0.617932 0.378783 -2.678091 19 6 0 1.690326 -0.121344 -1.156132 20 6 0 2.646481 0.904875 -1.170446 21 6 0 3.785224 0.833213 -1.980310 22 6 0 4.000346 -0.273672 -2.797603 23 6 0 3.055591 -1.302538 -2.812659 24 6 0 1.914537 -1.215694 -2.016287 25 1 0 1.191216 -2.025529 -2.063960 26 1 0 3.203921 -2.171213 -3.449757 27 1 0 4.887521 -0.333521 -3.422710 28 1 0 4.503379 1.649561 -1.966718 29 1 0 2.509418 1.782773 -0.548938 30 6 0 -0.030754 -1.519851 0.794423 31 6 0 1.002629 -2.469351 0.803551 32 6 0 0.936410 -3.588415 1.636309 33 6 0 -0.156587 -3.773458 2.482485 34 6 0 -1.179941 -2.824875 2.498738 35 6 0 -1.116665 -1.707659 1.666183 36 1 0 -1.900691 -0.959855 1.692448 37 1 0 -2.029730 -2.949576 3.164915 38 1 0 -0.206270 -4.645046 3.130007 39 1 0 1.746944 -4.312558 1.623876 40 1 0 1.871018 -2.339678 0.168897 41 6 0 0.585155 1.343513 0.972594 42 6 0 1.617840 1.041963 1.874051 43 6 0 2.068336 1.993712 2.788795 44 6 0 1.509895 3.273701 2.800757 45 6 0 0.490518 3.587776 1.902271 46 6 0 0.024187 2.626162 1.002074 47 1 0 -0.795817 2.864855 0.335261 48 1 0 0.046252 4.579996 1.906594 49 1 0 1.864241 4.018254 3.509028 50 1 0 2.857075 1.735085 3.490777 51 1 0 2.071409 0.055163 1.869825 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2128810 0.1685584 0.1595242 Standard basis: 6-31G(d) (6D, 7F) There are 444 symmetry adapted cartesian basis functions of A symmetry. There are 444 symmetry adapted basis functions of A symmetry. 444 basis functions, 852 primitive gaussians, 444 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2519.4579526529 Hartrees. NAtoms= 51 NActive= 51 NUniq= 51 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= 444 RedAO= T EigKep= 4.78D-04 NBF= 444 NBsUse= 444 1.00D-06 EigRej= -1.00D+00 NBFU= 444 Initial guess from the checkpoint file: "/scratch/webmo-5066/610391/Gau-1195.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999920 0.000549 -0.008151 0.009684 Ang= 1.45 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1346.14112126 A.U. after 12 cycles NFock= 12 Conv=0.86D-08 -V/T= 2.0083 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 -0.000632068 0.000263204 0.000415798 2 6 -0.000335311 0.000504937 -0.000603700 3 6 0.002482641 -0.000896393 -0.000354557 4 6 -0.002399168 0.000171780 0.000194980 5 6 0.001554486 0.000417276 -0.000076416 6 6 -0.000459145 0.000078365 -0.001360626 7 6 -0.000789552 -0.000412392 0.001460874 8 1 -0.000147570 0.000059993 0.000244170 9 1 -0.000113486 0.000260778 0.000302711 10 1 0.000373914 -0.000030643 -0.000366078 11 1 -0.000103018 0.000171201 0.000018987 12 1 0.000073470 -0.000421920 -0.000428974 13 1 0.000633810 0.000026809 0.001088002 14 1 -0.000984131 0.000354691 0.000671106 15 1 0.000054935 0.000050724 -0.000197863 16 8 0.001188224 -0.000922385 -0.000725329 17 1 -0.000252108 0.000319233 -0.000139235 18 1 0.000002793 0.000061675 0.000062798 19 6 -0.000007499 -0.000632090 -0.000332672 20 6 0.000077973 0.000188842 -0.000018655 21 6 0.000151391 0.000021634 -0.000048800 22 6 -0.000096526 -0.000019400 0.000077400 23 6 -0.000074019 0.000129137 0.000033424 24 6 0.000201622 0.000178500 0.000192183 25 1 -0.000057952 -0.000123597 -0.000023949 26 1 0.000013554 -0.000010905 -0.000007975 27 1 0.000011686 -0.000013296 -0.000012500 28 1 -0.000022966 0.000007729 0.000030271 29 1 0.000032775 -0.000133044 -0.000064108 30 6 -0.000073522 -0.000060319 0.000082417 31 6 -0.000104501 0.000235395 -0.000214178 32 6 0.000069090 -0.000237773 -0.000032542 33 6 -0.000146520 -0.000067264 -0.000030366 34 6 -0.000011854 0.000037243 -0.000077299 35 6 0.000233697 -0.000135254 -0.000141238 36 1 -0.000099538 0.000152060 0.000044968 37 1 -0.000007166 0.000014061 -0.000034616 38 1 0.000003472 -0.000013446 0.000014529 39 1 0.000006241 -0.000008306 0.000013209 40 1 0.000166125 -0.000261486 -0.000152415 41 6 -0.000549829 0.000501412 0.000351235 42 6 -0.000024570 0.000097528 0.000084010 43 6 0.000018582 -0.000016279 -0.000012477 44 6 0.000062139 -0.000013098 -0.000021349 45 6 -0.000057442 -0.000012557 -0.000011572 46 6 0.000347940 0.000238566 0.000045088 47 1 -0.000020120 0.000018143 -0.000054572 48 1 -0.000008144 -0.000031775 0.000044435 49 1 -0.000034638 0.000005922 -0.000003509 50 1 -0.000022043 -0.000006358 0.000031456 51 1 -0.000126152 -0.000086859 0.000043518 ------------------------------------------------------------------- Cartesian Forces: Max 0.002482641 RMS 0.000451157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002060185 RMS 0.000257303 Search for a local minimum. Step number 28 out of a maximum of 306 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 23 24 26 27 28 DE= 8.69D-04 DEPred=-7.50D-04 R=-1.16D+00 Trust test=-1.16D+00 RLast= 1.10D+00 DXMaxT set to 1.26D+00 ITU= -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00002 0.00057 0.00563 0.00709 0.00983 Eigenvalues --- 0.01131 0.01633 0.01767 0.01938 0.02035 Eigenvalues --- 0.02128 0.02275 0.02619 0.02798 0.02827 Eigenvalues --- 0.02847 0.02852 0.02852 0.02854 0.02855 Eigenvalues --- 0.02856 0.02856 0.02856 0.02856 0.02857 Eigenvalues --- 0.02857 0.02858 0.02858 0.02859 0.02862 Eigenvalues --- 0.02870 0.02886 0.02900 0.02973 0.02998 Eigenvalues --- 0.03113 0.03571 0.03669 0.03987 0.04226 Eigenvalues --- 0.04548 0.04734 0.04935 0.05149 0.05246 Eigenvalues --- 0.05471 0.05592 0.05742 0.06183 0.06486 Eigenvalues --- 0.06970 0.06994 0.07253 0.07438 0.08088 Eigenvalues --- 0.08765 0.09320 0.09898 0.11283 0.11846 Eigenvalues --- 0.12088 0.14242 0.14872 0.15939 0.15989 Eigenvalues --- 0.15994 0.15999 0.16000 0.16000 0.16001 Eigenvalues --- 0.16006 0.16019 0.16038 0.16066 0.16079 Eigenvalues --- 0.16134 0.16191 0.16389 0.19537 0.20207 Eigenvalues --- 0.20528 0.21727 0.21975 0.22002 0.22007 Eigenvalues --- 0.22019 0.22027 0.22160 0.22718 0.22997 Eigenvalues --- 0.23437 0.23961 0.24653 0.25705 0.26800 Eigenvalues --- 0.27248 0.28115 0.28455 0.28963 0.29681 Eigenvalues --- 0.30446 0.31479 0.31920 0.31937 0.31971 Eigenvalues --- 0.31986 0.32095 0.32136 0.32150 0.32288 Eigenvalues --- 0.32319 0.32402 0.32752 0.33239 0.33243 Eigenvalues --- 0.33246 0.33250 0.33253 0.33258 0.33262 Eigenvalues --- 0.33270 0.33438 0.33550 0.33709 0.33810 Eigenvalues --- 0.34254 0.35316 0.39782 0.47729 0.50468 Eigenvalues --- 0.50600 0.50743 0.51128 0.51813 0.52463 Eigenvalues --- 0.55920 0.56194 0.56272 0.56682 0.56728 Eigenvalues --- 0.56763 0.56774 0.56786 0.56849 0.57184 Eigenvalues --- 0.57367 0.59356 Eigenvalue 1 is 1.56D-05 Eigenvector: D78 D75 D79 D76 D77 1 0.22664 0.22343 0.22313 0.21992 0.20523 D74 D72 D73 D71 D85 1 0.20202 0.19789 0.19438 0.17648 -0.16571 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-8.83193506D-04. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=F Rises=T En-DIIS coefs: 1.00000 0.00000 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.08803866 RMS(Int)= 0.00373388 Iteration 2 RMS(Cart)= 0.00552938 RMS(Int)= 0.00049443 Iteration 3 RMS(Cart)= 0.00001965 RMS(Int)= 0.00049417 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00049417 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.62675 -0.00014 0.00000 -0.01714 -0.01804 3.60871 R2 3.38112 0.00101 0.00000 0.02385 0.02301 3.40413 R3 3.65249 -0.00040 0.00000 -0.00109 -0.00109 3.65140 R4 3.50789 0.00046 0.00000 0.00512 0.00512 3.51301 R5 3.55842 -0.00035 0.00000 -0.01280 -0.01280 3.54562 R6 2.87475 0.00060 0.00000 0.00130 0.00240 2.87715 R7 2.06831 -0.00005 0.00000 -0.00032 -0.00032 2.06799 R8 2.06899 0.00008 0.00000 0.00137 0.00137 2.07036 R9 2.93243 -0.00024 0.00000 -0.01023 -0.01092 2.92151 R10 2.90910 -0.00031 0.00000 -0.00806 -0.00808 2.90102 R11 2.73126 0.00073 0.00000 -0.00630 -0.00522 2.72604 R12 2.93131 0.00206 0.00000 0.00276 0.00237 2.93368 R13 2.06563 -0.00053 0.00000 0.00064 0.00064 2.06627 R14 2.07297 -0.00019 0.00000 0.00084 0.00084 2.07380 R15 2.93121 -0.00001 0.00000 0.00678 0.00726 2.93847 R16 2.07210 -0.00036 0.00000 -0.00081 -0.00081 2.07129 R17 2.06909 -0.00012 0.00000 -0.00021 -0.00021 2.06888 R18 2.90259 -0.00039 0.00000 0.00274 0.00336 2.90595 R19 2.06980 -0.00005 0.00000 -0.00016 -0.00016 2.06964 R20 2.07104 -0.00008 0.00000 -0.00130 -0.00130 2.06975 R21 2.07748 0.00029 0.00000 0.00039 0.00039 2.07787 R22 2.06978 0.00004 0.00000 0.00013 0.00013 2.06991 R23 2.65072 0.00005 0.00000 0.00239 0.00239 2.65310 R24 2.66427 -0.00002 0.00000 -0.00167 -0.00167 2.66260 R25 2.64410 -0.00003 0.00000 -0.00181 -0.00181 2.64229 R26 2.04908 0.00002 0.00000 -0.00113 -0.00113 2.04794 R27 2.63170 0.00013 0.00000 0.00123 0.00123 2.63293 R28 2.05482 -0.00001 0.00000 -0.00019 -0.00019 2.05463 R29 2.63978 0.00001 0.00000 -0.00171 -0.00171 2.63806 R30 2.05400 -0.00002 0.00000 -0.00017 -0.00017 2.05383 R31 2.63463 0.00011 0.00000 0.00095 0.00095 2.63558 R32 2.05493 -0.00001 0.00000 -0.00017 -0.00017 2.05477 R33 2.05390 0.00010 0.00000 0.00108 0.00108 2.05497 R34 2.65203 0.00020 0.00000 -0.00005 -0.00005 2.65198 R35 2.65534 0.00009 0.00000 0.00038 0.00038 2.65572 R36 2.63898 0.00025 0.00000 0.00018 0.00018 2.63916 R37 2.04728 -0.00030 0.00000 -0.00006 -0.00006 2.04722 R38 2.63540 -0.00010 0.00000 -0.00068 -0.00068 2.63472 R39 2.05408 -0.00001 0.00000 -0.00025 -0.00025 2.05382 R40 2.63705 0.00001 0.00000 0.00023 0.00022 2.63727 R41 2.05400 0.00001 0.00000 -0.00005 -0.00005 2.05395 R42 2.63569 0.00007 0.00000 -0.00044 -0.00044 2.63525 R43 2.05406 -0.00002 0.00000 -0.00024 -0.00024 2.05381 R44 2.04806 -0.00005 0.00000 -0.00118 -0.00118 2.04688 R45 2.65236 -0.00011 0.00000 -0.00281 -0.00281 2.64954 R46 2.64612 0.00031 0.00000 0.00210 0.00210 2.64821 R47 2.63583 -0.00002 0.00000 0.00023 0.00023 2.63607 R48 2.05235 0.00015 0.00000 0.00110 0.00110 2.05345 R49 2.63911 0.00004 0.00000 -0.00056 -0.00056 2.63855 R50 2.05431 -0.00002 0.00000 -0.00027 -0.00027 2.05405 R51 2.63551 0.00005 0.00000 0.00097 0.00097 2.63647 R52 2.05413 -0.00001 0.00000 -0.00028 -0.00028 2.05386 R53 2.64056 -0.00004 0.00000 -0.00209 -0.00209 2.63848 R54 2.05441 -0.00002 0.00000 -0.00026 -0.00026 2.05415 R55 2.04756 -0.00006 0.00000 0.00120 0.00120 2.04876 A1 1.28447 0.00014 0.00000 -0.00330 -0.00250 1.28197 A2 1.60285 -0.00006 0.00000 -0.00547 -0.00408 1.59877 A3 1.91965 0.00049 0.00000 0.04035 0.04049 1.96014 A4 2.50655 -0.00030 0.00000 -0.06027 -0.06070 2.44585 A5 2.73963 0.00016 0.00000 0.02912 0.02847 2.76809 A6 1.73435 -0.00026 0.00000 -0.01658 -0.01619 1.71816 A7 1.52340 -0.00005 0.00000 -0.00611 -0.00529 1.51812 A8 1.78723 0.00017 0.00000 -0.01698 -0.01680 1.77043 A9 1.65567 -0.00010 0.00000 0.01350 0.01214 1.66781 A10 1.80440 -0.00017 0.00000 0.02027 0.02074 1.82514 A11 1.58033 0.00022 0.00000 0.00755 0.00707 1.58740 A12 1.98217 0.00000 0.00000 0.00839 0.00817 1.99033 A13 1.95830 -0.00020 0.00000 -0.01575 -0.01539 1.94291 A14 2.03334 -0.00008 0.00000 0.01003 0.01025 2.04359 A15 2.00275 0.00008 0.00000 -0.00476 -0.00481 1.99794 A16 1.89310 -0.00002 0.00000 -0.00451 -0.00457 1.88854 A17 2.05515 -0.00046 0.00000 -0.00055 0.00038 2.05553 A18 2.04916 -0.00020 0.00000 0.00712 0.00794 2.05709 A19 1.69431 -0.00007 0.00000 -0.00168 -0.00186 1.69245 A20 1.80152 0.00034 0.00000 -0.00967 -0.01166 1.78986 A21 1.95133 0.00041 0.00000 0.00158 0.00204 1.95337 A22 1.91313 0.00000 0.00000 0.00478 0.00494 1.91806 A23 1.86283 -0.00069 0.00000 -0.01888 -0.02287 1.83996 A24 1.92593 0.00003 0.00000 0.01058 0.01225 1.93818 A25 1.91497 0.00021 0.00000 -0.00319 -0.00245 1.91252 A26 1.96294 0.00041 0.00000 0.00751 0.00879 1.97173 A27 1.92760 0.00046 0.00000 0.00199 0.00293 1.93053 A28 1.86995 -0.00040 0.00000 0.00201 0.00131 1.87127 A29 1.84922 -0.00029 0.00000 0.00428 0.00145 1.85066 A30 1.92891 0.00009 0.00000 -0.00258 -0.00188 1.92704 A31 1.94641 0.00053 0.00000 0.00059 0.00156 1.94797 A32 1.92836 0.00012 0.00000 0.00322 0.00440 1.93276 A33 1.94348 0.00003 0.00000 0.00101 0.00152 1.94500 A34 1.86858 -0.00046 0.00000 -0.00636 -0.00684 1.86174 A35 1.82079 0.00012 0.00000 0.00215 0.00091 1.82171 A36 1.96674 -0.00021 0.00000 0.00034 0.00111 1.96785 A37 1.91889 0.00030 0.00000 0.00136 0.00130 1.92020 A38 1.97114 -0.00010 0.00000 -0.00030 0.00018 1.97132 A39 1.90527 0.00004 0.00000 -0.00155 -0.00131 1.90397 A40 1.88029 -0.00012 0.00000 -0.00191 -0.00212 1.87818 A41 1.81670 -0.00012 0.00000 -0.01444 -0.01630 1.80040 A42 1.90637 0.00022 0.00000 -0.00032 -0.00017 1.90620 A43 1.94708 -0.00009 0.00000 0.00779 0.00877 1.95585 A44 1.92254 0.00038 0.00000 0.00699 0.00741 1.92994 A45 1.98752 -0.00023 0.00000 0.00068 0.00131 1.98882 A46 1.88257 -0.00013 0.00000 -0.00078 -0.00111 1.88145 A47 1.71886 -0.00029 0.00000 -0.00548 -0.00608 1.71278 A48 2.14947 -0.00035 0.00000 0.00465 0.00465 2.15411 A49 2.08103 0.00024 0.00000 -0.00434 -0.00434 2.07669 A50 2.04120 0.00009 0.00000 -0.00107 -0.00107 2.04013 A51 2.12140 -0.00002 0.00000 -0.00038 -0.00038 2.12102 A52 2.09475 -0.00010 0.00000 0.00078 0.00078 2.09554 A53 2.06701 0.00012 0.00000 -0.00040 -0.00040 2.06661 A54 2.10146 -0.00003 0.00000 0.00084 0.00084 2.10230 A55 2.08499 0.00005 0.00000 0.00010 0.00010 2.08509 A56 2.09674 -0.00002 0.00000 -0.00094 -0.00094 2.09580 A57 2.07974 0.00002 0.00000 -0.00015 -0.00015 2.07959 A58 2.10292 -0.00001 0.00000 -0.00030 -0.00030 2.10262 A59 2.10049 -0.00001 0.00000 0.00046 0.00046 2.10096 A60 2.09612 0.00001 0.00000 -0.00075 -0.00075 2.09536 A61 2.09720 0.00001 0.00000 0.00079 0.00079 2.09799 A62 2.08985 -0.00002 0.00000 -0.00003 -0.00003 2.08982 A63 2.12586 -0.00007 0.00000 0.00161 0.00161 2.12747 A64 2.09356 0.00005 0.00000 -0.00122 -0.00122 2.09234 A65 2.06372 0.00002 0.00000 -0.00043 -0.00043 2.06330 A66 2.15958 0.00076 0.00000 -0.00537 -0.00538 2.15421 A67 2.05669 -0.00056 0.00000 0.00580 0.00580 2.06249 A68 2.06529 -0.00020 0.00000 -0.00014 -0.00014 2.06515 A69 2.10730 0.00000 0.00000 0.00013 0.00013 2.10743 A70 2.10068 0.00011 0.00000 0.00121 0.00121 2.10189 A71 2.07517 -0.00012 0.00000 -0.00132 -0.00132 2.07385 A72 2.10054 0.00010 0.00000 0.00003 0.00003 2.10057 A73 2.08481 -0.00004 0.00000 -0.00035 -0.00035 2.08446 A74 2.09782 -0.00006 0.00000 0.00033 0.00033 2.09815 A75 2.08475 -0.00009 0.00000 -0.00008 -0.00008 2.08467 A76 2.09866 0.00005 0.00000 0.00031 0.00031 2.09897 A77 2.09975 0.00003 0.00000 -0.00021 -0.00022 2.09953 A78 2.09934 0.00005 0.00000 0.00028 0.00028 2.09962 A79 2.09726 -0.00004 0.00000 -0.00032 -0.00032 2.09694 A80 2.08657 -0.00002 0.00000 0.00005 0.00005 2.08662 A81 2.10884 0.00013 0.00000 -0.00014 -0.00014 2.10869 A82 2.07359 -0.00025 0.00000 -0.00231 -0.00232 2.07127 A83 2.10065 0.00012 0.00000 0.00252 0.00252 2.10317 A84 2.08440 -0.00044 0.00000 0.01205 0.01204 2.09644 A85 2.12957 0.00039 0.00000 -0.01376 -0.01377 2.11581 A86 2.06921 0.00005 0.00000 0.00172 0.00172 2.07093 A87 2.10859 0.00000 0.00000 -0.00147 -0.00148 2.10711 A88 2.09438 -0.00006 0.00000 -0.00022 -0.00022 2.09416 A89 2.08019 0.00006 0.00000 0.00171 0.00171 2.08191 A90 2.09654 0.00001 0.00000 0.00059 0.00059 2.09713 A91 2.08919 -0.00004 0.00000 -0.00140 -0.00140 2.08779 A92 2.09745 0.00003 0.00000 0.00080 0.00080 2.09825 A93 2.08651 0.00001 0.00000 0.00047 0.00047 2.08698 A94 2.09788 -0.00003 0.00000 -0.00087 -0.00087 2.09701 A95 2.09878 0.00002 0.00000 0.00041 0.00041 2.09919 A96 2.09901 0.00003 0.00000 -0.00079 -0.00079 2.09821 A97 2.09632 0.00003 0.00000 0.00150 0.00150 2.09782 A98 2.08779 -0.00006 0.00000 -0.00073 -0.00073 2.08707 A99 2.10626 -0.00011 0.00000 -0.00053 -0.00052 2.10574 A100 2.08520 0.00007 0.00000 0.00047 0.00047 2.08567 A101 2.09143 0.00004 0.00000 0.00005 0.00005 2.09148 D1 -0.06379 0.00005 0.00000 -0.01769 -0.01792 -0.08171 D2 -2.14785 0.00002 0.00000 -0.03490 -0.03531 -2.18316 D3 1.98060 0.00020 0.00000 -0.02290 -0.02335 1.95725 D4 -2.88912 -0.00009 0.00000 -0.06316 -0.06263 -2.95175 D5 1.31001 -0.00012 0.00000 -0.08038 -0.08001 1.22999 D6 -0.84473 0.00006 0.00000 -0.06837 -0.06806 -0.91279 D7 1.58060 -0.00032 0.00000 -0.04785 -0.04785 1.53275 D8 -0.50346 -0.00034 0.00000 -0.06506 -0.06523 -0.56869 D9 -2.65819 -0.00016 0.00000 -0.05305 -0.05328 -2.71147 D10 -1.13072 -0.00042 0.00000 -0.06514 -0.06447 -1.19519 D11 3.06840 -0.00045 0.00000 -0.08236 -0.08185 2.98655 D12 0.91367 -0.00027 0.00000 -0.07035 -0.06990 0.84377 D13 0.06789 -0.00006 0.00000 0.01895 0.01923 0.08712 D14 0.98618 -0.00014 0.00000 -0.07302 -0.07363 0.91256 D15 -1.82080 -0.00065 0.00000 -0.02721 -0.02710 -1.84790 D16 2.66254 -0.00047 0.00000 -0.04696 -0.04753 2.61502 D17 2.10748 -0.00021 0.00000 -0.02233 -0.02285 2.08463 D18 -0.86669 -0.00008 0.00000 -0.01678 -0.01730 -0.88399 D19 1.24014 -0.00018 0.00000 0.06188 0.06251 1.30266 D20 -1.73403 -0.00006 0.00000 0.06743 0.06806 -1.66597 D21 -2.23962 0.00030 0.00000 0.01589 0.01585 -2.22377 D22 1.06939 0.00043 0.00000 0.02144 0.02140 1.09079 D23 -0.40934 0.00013 0.00000 0.03775 0.03768 -0.37166 D24 2.89966 0.00025 0.00000 0.04330 0.04323 2.94290 D25 1.68993 0.00014 0.00000 0.02085 0.02096 1.71089 D26 -1.51392 -0.00001 0.00000 0.02650 0.02662 -1.48731 D27 3.01364 0.00024 0.00000 0.01496 0.01501 3.02865 D28 -0.19021 0.00009 0.00000 0.02062 0.02067 -0.16954 D29 0.00398 0.00001 0.00000 0.02286 0.02200 0.02598 D30 3.08332 -0.00014 0.00000 0.02852 0.02765 3.11097 D31 -1.70883 0.00010 0.00000 0.00798 0.00868 -1.70015 D32 1.37050 -0.00005 0.00000 0.01364 0.01434 1.38484 D33 -2.83764 0.00027 0.00000 -0.00853 -0.00904 -2.84668 D34 0.30271 0.00025 0.00000 -0.01115 -0.01166 0.29104 D35 2.44639 -0.00020 0.00000 -0.04814 -0.04765 2.39874 D36 -0.69645 -0.00023 0.00000 -0.05077 -0.05027 -0.74672 D37 -1.09633 -0.00006 0.00000 -0.01841 -0.01846 -1.11480 D38 2.04402 -0.00008 0.00000 -0.02103 -0.02109 2.02293 D39 0.71867 0.00007 0.00000 -0.02946 -0.02939 0.68928 D40 -2.42416 0.00005 0.00000 -0.03208 -0.03201 -2.45617 D41 -2.00450 -0.00031 0.00000 0.02127 0.02085 -1.98366 D42 2.10878 -0.00017 0.00000 0.02926 0.03012 2.13890 D43 0.07635 -0.00005 0.00000 0.02181 0.02223 0.09859 D44 0.03484 -0.00020 0.00000 0.03780 0.03716 0.07200 D45 -2.13506 -0.00006 0.00000 0.04579 0.04644 -2.08863 D46 2.11570 0.00006 0.00000 0.03834 0.03855 2.15425 D47 2.27388 -0.00022 0.00000 0.03617 0.03559 2.30947 D48 0.10397 -0.00008 0.00000 0.04416 0.04486 0.14883 D49 -1.92845 0.00003 0.00000 0.03671 0.03697 -1.89148 D50 -2.72643 -0.00033 0.00000 -0.13576 -0.13539 -2.86181 D51 1.41894 -0.00041 0.00000 -0.13928 -0.13877 1.28018 D52 -0.63757 -0.00006 0.00000 -0.14615 -0.14629 -0.78386 D53 -0.43759 -0.00064 0.00000 -0.13518 -0.13475 -0.57234 D54 -2.57540 -0.00072 0.00000 -0.13870 -0.13813 -2.71354 D55 1.65127 -0.00038 0.00000 -0.14557 -0.14565 1.50562 D56 1.61725 -0.00024 0.00000 -0.13437 -0.13468 1.48257 D57 -0.52057 -0.00032 0.00000 -0.13789 -0.13806 -0.65863 D58 -2.57708 0.00002 0.00000 -0.14476 -0.14559 -2.72266 D59 2.96827 0.00051 0.00000 0.07560 0.07529 3.04357 D60 0.91527 0.00002 0.00000 0.07524 0.07531 0.99058 D61 -1.16429 0.00010 0.00000 0.07158 0.07134 -1.09296 D62 0.67587 0.00098 0.00000 0.07955 0.07917 0.75504 D63 -1.37714 0.00049 0.00000 0.07919 0.07919 -1.29794 D64 2.82649 0.00057 0.00000 0.07553 0.07522 2.90170 D65 -1.40558 0.00031 0.00000 0.08070 0.08082 -1.32476 D66 2.82460 -0.00017 0.00000 0.08034 0.08084 2.90544 D67 0.74504 -0.00009 0.00000 0.07669 0.07686 0.82190 D68 -0.08282 0.00009 0.00000 -0.02261 -0.02277 -0.10558 D69 2.07637 -0.00031 0.00000 -0.02354 -0.02253 2.05384 D70 -2.22010 0.00034 0.00000 -0.03157 -0.03264 -2.25274 D71 0.03876 0.00026 0.00000 0.13844 0.13766 0.17642 D72 2.12813 0.00028 0.00000 0.14344 0.14277 2.27090 D73 -2.07865 0.00011 0.00000 0.13415 0.13398 -1.94467 D74 2.15319 0.00008 0.00000 0.14351 0.14277 2.29596 D75 -2.04063 0.00010 0.00000 0.14850 0.14788 -1.89274 D76 0.03578 -0.00007 0.00000 0.13921 0.13909 0.17487 D77 -2.04192 0.00016 0.00000 0.15241 0.15241 -1.88951 D78 0.04745 0.00018 0.00000 0.15741 0.15752 0.20497 D79 2.12385 0.00001 0.00000 0.14812 0.14873 2.27258 D80 0.37767 0.00020 0.00000 -0.09006 -0.09030 0.28736 D81 2.52212 0.00004 0.00000 -0.08880 -0.08884 2.43328 D82 -1.66335 -0.00005 0.00000 -0.09006 -0.08989 -1.75324 D83 -1.71207 0.00020 0.00000 -0.09126 -0.09132 -1.80339 D84 0.43238 0.00004 0.00000 -0.09000 -0.08985 0.34253 D85 2.53010 -0.00005 0.00000 -0.09125 -0.09090 2.43920 D86 2.49696 0.00068 0.00000 -0.08605 -0.08661 2.41035 D87 -1.64177 0.00052 0.00000 -0.08479 -0.08514 -1.72691 D88 0.45594 0.00043 0.00000 -0.08605 -0.08619 0.36976 D89 -0.65741 -0.00068 0.00000 0.00991 0.01086 -0.64655 D90 1.38439 -0.00030 0.00000 0.00501 0.00529 1.38968 D91 -2.78141 -0.00035 0.00000 0.00966 0.01029 -2.77111 D92 -2.79899 -0.00044 0.00000 0.00822 0.00878 -2.79021 D93 -0.75719 -0.00006 0.00000 0.00333 0.00321 -0.75398 D94 1.36020 -0.00011 0.00000 0.00798 0.00822 1.36841 D95 1.39302 -0.00025 0.00000 0.01188 0.01223 1.40525 D96 -2.84837 0.00013 0.00000 0.00699 0.00666 -2.84171 D97 -0.73098 0.00007 0.00000 0.01164 0.01166 -0.71932 D98 -3.00055 0.00011 0.00000 0.00648 0.00650 -2.99406 D99 0.13425 0.00013 0.00000 0.00804 0.00805 0.14230 D100 -0.02282 0.00001 0.00000 0.00074 0.00074 -0.02208 D101 3.11198 0.00002 0.00000 0.00230 0.00230 3.11428 D102 3.02261 -0.00016 0.00000 -0.00757 -0.00755 3.01506 D103 -0.12870 -0.00017 0.00000 -0.01129 -0.01127 -0.13997 D104 0.03817 -0.00000 0.00000 -0.00293 -0.00294 0.03523 D105 -3.11314 -0.00001 0.00000 -0.00665 -0.00665 -3.11980 D106 -0.00348 -0.00000 0.00000 0.00217 0.00217 -0.00131 D107 3.13880 -0.00001 0.00000 0.00019 0.00019 3.13898 D108 -3.13839 -0.00002 0.00000 0.00063 0.00064 -3.13775 D109 0.00389 -0.00002 0.00000 -0.00135 -0.00135 0.00254 D110 0.01562 -0.00000 0.00000 -0.00288 -0.00289 0.01273 D111 -3.13504 0.00001 0.00000 -0.00058 -0.00058 -3.13562 D112 -3.12667 -0.00000 0.00000 -0.00089 -0.00089 -3.12756 D113 0.00586 0.00001 0.00000 0.00142 0.00142 0.00728 D114 -0.00060 0.00001 0.00000 0.00070 0.00070 0.00009 D115 3.13443 0.00001 0.00000 0.00160 0.00161 3.13604 D116 -3.13315 -0.00000 0.00000 -0.00160 -0.00160 -3.13475 D117 0.00189 -0.00000 0.00000 -0.00070 -0.00070 0.00119 D118 -0.02715 -0.00000 0.00000 0.00225 0.00225 -0.02490 D119 3.12400 0.00000 0.00000 0.00591 0.00592 3.12992 D120 3.12097 -0.00000 0.00000 0.00135 0.00135 3.12232 D121 -0.01106 0.00000 0.00000 0.00501 0.00501 -0.00605 D122 3.10480 -0.00008 0.00000 0.00302 0.00300 3.10781 D123 -0.02688 -0.00004 0.00000 -0.00024 -0.00025 -0.02713 D124 0.02576 0.00008 0.00000 -0.00286 -0.00286 0.02290 D125 -3.10592 0.00012 0.00000 -0.00611 -0.00611 -3.11204 D126 -3.10673 0.00006 0.00000 -0.00157 -0.00159 -3.10832 D127 0.01899 0.00006 0.00000 0.00350 0.00348 0.02247 D128 -0.02395 -0.00005 0.00000 0.00356 0.00357 -0.02039 D129 3.10176 -0.00004 0.00000 0.00864 0.00864 3.11040 D130 -0.00953 -0.00006 0.00000 0.00050 0.00050 -0.00903 D131 3.13773 -0.00003 0.00000 -0.00155 -0.00155 3.13619 D132 3.12230 -0.00009 0.00000 0.00372 0.00372 3.12601 D133 -0.01363 -0.00006 0.00000 0.00168 0.00167 -0.01196 D134 -0.00910 -0.00002 0.00000 0.00122 0.00122 -0.00788 D135 -3.14147 0.00002 0.00000 -0.00120 -0.00120 3.14052 D136 3.12678 -0.00005 0.00000 0.00328 0.00328 3.13006 D137 -0.00559 -0.00001 0.00000 0.00086 0.00086 -0.00473 D138 0.01091 0.00006 0.00000 -0.00052 -0.00052 0.01039 D139 -3.12500 0.00004 0.00000 -0.00212 -0.00213 -3.12713 D140 -3.13991 0.00002 0.00000 0.00190 0.00190 -3.13801 D141 0.00736 0.00001 0.00000 0.00030 0.00030 0.00765 D142 0.00586 -0.00002 0.00000 -0.00191 -0.00191 0.00395 D143 -3.11961 -0.00002 0.00000 -0.00702 -0.00703 -3.12664 D144 -3.14137 -0.00001 0.00000 -0.00032 -0.00032 3.14149 D145 0.01634 -0.00001 0.00000 -0.00543 -0.00544 0.01090 D146 -3.13227 0.00000 0.00000 -0.00448 -0.00450 -3.13678 D147 0.00145 -0.00001 0.00000 -0.00104 -0.00105 0.00039 D148 0.01052 0.00002 0.00000 -0.00194 -0.00194 0.00858 D149 -3.13894 0.00001 0.00000 0.00151 0.00151 -3.13743 D150 -3.13130 -0.00000 0.00000 0.00505 0.00503 -3.12627 D151 0.03625 0.00000 0.00000 0.00497 0.00495 0.04120 D152 0.00906 -0.00003 0.00000 0.00246 0.00246 0.01152 D153 -3.10658 -0.00002 0.00000 0.00237 0.00238 -3.10420 D154 -0.02107 -0.00001 0.00000 0.00046 0.00046 -0.02061 D155 3.12250 -0.00000 0.00000 0.00264 0.00264 3.12514 D156 3.12833 0.00000 0.00000 -0.00295 -0.00296 3.12537 D157 -0.01129 0.00001 0.00000 -0.00077 -0.00077 -0.01206 D158 0.01183 -0.00001 0.00000 0.00055 0.00055 0.01238 D159 -3.13505 0.00001 0.00000 0.00211 0.00212 -3.13294 D160 -3.13174 -0.00001 0.00000 -0.00164 -0.00165 -3.13339 D161 0.00456 0.00001 0.00000 -0.00008 -0.00009 0.00448 D162 0.00762 0.00001 0.00000 -0.00002 -0.00002 0.00761 D163 3.13687 0.00000 0.00000 -0.00188 -0.00188 3.13499 D164 -3.12868 -0.00001 0.00000 -0.00158 -0.00158 -3.13026 D165 0.00056 -0.00001 0.00000 -0.00343 -0.00344 -0.00287 D166 -0.01820 0.00001 0.00000 -0.00149 -0.00150 -0.01970 D167 3.09734 0.00001 0.00000 -0.00140 -0.00141 3.09593 D168 3.13568 0.00001 0.00000 0.00033 0.00033 3.13601 D169 -0.03196 0.00001 0.00000 0.00043 0.00042 -0.03154 Item Value Threshold Converged? Maximum Force 0.002060 0.000450 NO RMS Force 0.000257 0.000300 YES Maximum Displacement 0.524879 0.001800 NO RMS Displacement 0.087939 0.001200 NO Predicted change in Energy=-7.267869D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C24H25OP Framework group C1[X(C24H25OP)] Deg. of freedom 147 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 0.012226 0.017241 -0.238131 2 6 0 -0.891184 -0.265382 -1.896663 3 6 0 -2.214290 0.165015 -1.278415 4 6 0 -3.324436 -0.901686 -1.137571 5 6 0 -4.632526 -0.105122 -0.883723 6 6 0 -4.283893 1.387641 -1.144595 7 6 0 -2.960591 1.339665 -1.926442 8 1 0 -3.145709 1.110607 -2.985830 9 1 0 -2.383201 2.269356 -1.880822 10 1 0 -5.077024 1.920513 -1.679817 11 1 0 -4.119615 1.905996 -0.193848 12 1 0 -5.423844 -0.443258 -1.562598 13 1 0 -5.005935 -0.256890 0.134183 14 1 0 -3.091792 -1.607048 -0.335129 15 1 0 -3.398640 -1.480196 -2.067156 16 8 0 -1.686647 0.565573 0.003040 17 1 0 -0.826272 -1.291882 -2.270356 18 1 0 -0.514070 0.406821 -2.675279 19 6 0 1.739052 -0.170527 -1.084512 20 6 0 2.708297 0.845100 -1.097714 21 6 0 3.871551 0.735643 -1.865781 22 6 0 4.099964 -0.397300 -2.643932 23 6 0 3.145186 -1.415629 -2.659159 24 6 0 1.980281 -1.292314 -1.902224 25 1 0 1.251681 -2.098458 -1.944797 26 1 0 3.303526 -2.304974 -3.264380 27 1 0 5.006652 -0.485130 -3.236741 28 1 0 4.598936 1.543655 -1.852953 29 1 0 2.562624 1.742324 -0.507604 30 6 0 -0.028992 -1.487170 0.853172 31 6 0 1.028962 -2.404600 0.945329 32 6 0 0.954501 -3.495349 1.814335 33 6 0 -0.172017 -3.683455 2.613998 34 6 0 -1.222204 -2.766845 2.546237 35 6 0 -1.151292 -1.678650 1.677054 36 1 0 -1.958360 -0.957652 1.631791 37 1 0 -2.099896 -2.894990 3.174279 38 1 0 -0.228819 -4.533413 3.289061 39 1 0 1.784226 -4.195501 1.864888 40 1 0 1.922012 -2.274273 0.346074 41 6 0 0.521044 1.415638 0.904650 42 6 0 1.497883 1.201117 1.887295 43 6 0 1.881688 2.230084 2.747410 44 6 0 1.311488 3.498437 2.622108 45 6 0 0.345440 3.725306 1.641417 46 6 0 -0.055318 2.688423 0.796607 47 1 0 -0.836720 2.860278 0.064985 48 1 0 -0.109541 4.707186 1.538959 49 1 0 1.616485 4.302183 3.287104 50 1 0 2.629672 2.039680 3.512744 51 1 0 1.961835 0.223636 1.987607 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2134482 0.1710009 0.1588273 Standard basis: 6-31G(d) (6D, 7F) There are 444 symmetry adapted cartesian basis functions of A symmetry. There are 444 symmetry adapted basis functions of A symmetry. 444 basis functions, 852 primitive gaussians, 444 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2522.4589529463 Hartrees. NAtoms= 51 NActive= 51 NUniq= 51 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= 444 RedAO= T EigKep= 4.78D-04 NBF= 444 NBsUse= 444 1.00D-06 EigRej= -1.00D+00 NBFU= 444 Initial guess from the checkpoint file: "/scratch/webmo-5066/610391/Gau-1195.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999554 0.024871 0.013977 -0.008875 Ang= 3.42 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1346.14176337 A.U. after 12 cycles NFock= 12 Conv=0.56D-08 -V/T= 2.0083 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 0.000026050 -0.000928153 0.000145724 2 6 0.000029732 0.000935814 0.000681350 3 6 -0.001926905 -0.000405168 -0.001007889 4 6 -0.000242297 0.000087150 -0.001246175 5 6 0.000765166 -0.000786724 0.002003610 6 6 -0.000296694 0.000411659 -0.000261046 7 6 0.000700331 -0.000367268 0.000393047 8 1 0.000169666 -0.000014224 0.000034744 9 1 0.000188055 0.000108195 -0.000077116 10 1 0.000110847 -0.000157706 -0.000037719 11 1 -0.000278065 0.000115481 0.000025186 12 1 0.000157109 -0.000465105 -0.000199316 13 1 0.000433257 0.000486857 -0.000068325 14 1 -0.000480965 0.000241637 0.000639883 15 1 0.000293930 0.000482315 0.000007647 16 8 0.001100254 -0.002023192 -0.000207244 17 1 -0.000002698 0.000059812 -0.000145519 18 1 -0.000080639 -0.000041188 0.000071855 19 6 0.000298208 0.000729474 -0.001227602 20 6 0.000008431 -0.001031247 0.000414167 21 6 -0.000547285 0.000438982 0.000142764 22 6 0.000154822 0.000388111 -0.000394984 23 6 0.000238138 -0.000387633 0.000202214 24 6 -0.000652234 -0.000124336 0.000415346 25 1 -0.000181188 0.000086281 -0.000272358 26 1 -0.000043259 -0.000011558 0.000016579 27 1 -0.000020332 0.000061008 0.000022825 28 1 -0.000036590 0.000067360 -0.000077474 29 1 0.000479393 -0.000075695 -0.000225132 30 6 0.000098755 0.000495775 0.001115780 31 6 -0.000387759 0.000063839 -0.000613197 32 6 0.000040938 -0.000034234 -0.000047239 33 6 0.000054095 -0.000179998 0.000022552 34 6 -0.000053666 -0.000064366 -0.000174307 35 6 0.000070996 0.000112165 -0.000025427 36 1 0.000308857 0.000159090 0.000017308 37 1 0.000064197 -0.000041485 -0.000003145 38 1 -0.000010743 -0.000030346 -0.000025383 39 1 -0.000057101 -0.000025082 -0.000054953 40 1 0.000343772 -0.000316934 -0.000193565 41 6 0.000120861 0.001978696 0.001201031 42 6 -0.001174479 -0.000140751 0.000202885 43 6 0.000051359 0.000067898 -0.000213614 44 6 -0.000048694 0.000026213 -0.000056483 45 6 0.000003659 -0.000086164 -0.000254716 46 6 -0.000008243 0.000120378 0.000116357 47 1 -0.000166122 -0.000009881 -0.000596881 48 1 0.000020057 0.000079208 -0.000119835 49 1 0.000097939 -0.000013960 -0.000034283 50 1 0.000099971 -0.000039880 -0.000086608 51 1 0.000167115 -0.000001122 0.000054683 ------------------------------------------------------------------- Cartesian Forces: Max 0.002023192 RMS 0.000497258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002679484 RMS 0.000393930 Search for a local minimum. Step number 29 out of a maximum of 306 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 24 27 28 29 DE= -6.42D-04 DEPred=-7.27D-04 R= 8.83D-01 TightC=F SS= 1.41D+00 RLast= 7.69D-01 DXNew= 2.1213D+00 2.3067D+00 Trust test= 8.83D-01 RLast= 7.69D-01 DXMaxT set to 2.12D+00 ITU= 1 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00001 0.00149 0.00245 0.00591 0.00773 Eigenvalues --- 0.00984 0.01372 0.01764 0.01942 0.02062 Eigenvalues --- 0.02165 0.02216 0.02639 0.02795 0.02808 Eigenvalues --- 0.02843 0.02852 0.02853 0.02854 0.02855 Eigenvalues --- 0.02856 0.02856 0.02856 0.02856 0.02857 Eigenvalues --- 0.02857 0.02858 0.02858 0.02859 0.02861 Eigenvalues --- 0.02871 0.02884 0.02895 0.02956 0.03002 Eigenvalues --- 0.03051 0.03581 0.03739 0.04126 0.04256 Eigenvalues --- 0.04554 0.04687 0.04918 0.05010 0.05274 Eigenvalues --- 0.05429 0.05567 0.05668 0.06106 0.06298 Eigenvalues --- 0.06877 0.06984 0.07242 0.07253 0.07723 Eigenvalues --- 0.08734 0.09224 0.10596 0.11263 0.11826 Eigenvalues --- 0.12776 0.13507 0.15024 0.15937 0.15991 Eigenvalues --- 0.15993 0.15997 0.16000 0.16000 0.16001 Eigenvalues --- 0.16007 0.16014 0.16046 0.16061 0.16078 Eigenvalues --- 0.16170 0.16193 0.16393 0.19834 0.20010 Eigenvalues --- 0.20155 0.21751 0.21983 0.21990 0.22010 Eigenvalues --- 0.22018 0.22024 0.22158 0.22481 0.23020 Eigenvalues --- 0.23482 0.24000 0.24574 0.25745 0.26813 Eigenvalues --- 0.27163 0.28184 0.28366 0.28908 0.29405 Eigenvalues --- 0.30434 0.31257 0.31926 0.31957 0.31983 Eigenvalues --- 0.32022 0.32044 0.32111 0.32162 0.32268 Eigenvalues --- 0.32341 0.32427 0.32755 0.33239 0.33243 Eigenvalues --- 0.33244 0.33248 0.33251 0.33254 0.33259 Eigenvalues --- 0.33268 0.33279 0.33450 0.33704 0.33708 Eigenvalues --- 0.34140 0.34579 0.39834 0.45591 0.50494 Eigenvalues --- 0.50538 0.50683 0.51135 0.51496 0.52400 Eigenvalues --- 0.55943 0.56031 0.56439 0.56680 0.56732 Eigenvalues --- 0.56760 0.56781 0.56798 0.56827 0.57222 Eigenvalues --- 0.57528 0.57916 Eigenvalue 1 is 6.47D-06 Eigenvector: D78 D79 D75 D76 D77 1 -0.21905 -0.21441 -0.21049 -0.20585 -0.19963 D72 D73 D74 D71 D85 1 -0.19827 -0.19363 -0.19108 -0.17886 0.17077 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-8.22306049D-04. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.32404 0.00000 0.67596 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.04661795 RMS(Int)= 0.00060246 Iteration 2 RMS(Cart)= 0.00103297 RMS(Int)= 0.00002164 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00002164 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.60871 0.00054 0.00348 0.00000 0.00348 3.61219 R2 3.40413 0.00120 -0.00622 0.00000 -0.00622 3.39791 R3 3.65140 0.00046 0.00716 0.00000 0.00716 3.65856 R4 3.51301 -0.00028 -0.00227 0.00000 -0.00227 3.51074 R5 3.54562 0.00013 0.00223 0.00000 0.00223 3.54785 R6 2.87715 0.00017 -0.00122 0.00000 -0.00122 2.87594 R7 2.06799 -0.00009 0.00037 0.00000 0.00037 2.06836 R8 2.07036 -0.00002 -0.00075 0.00000 -0.00075 2.06961 R9 2.92151 0.00005 -0.00310 0.00000 -0.00313 2.91839 R10 2.90102 0.00077 0.00474 0.00000 0.00473 2.90576 R11 2.72604 0.00039 0.00260 0.00000 0.00261 2.72866 R12 2.93368 0.00144 -0.00157 0.00000 -0.00158 2.93210 R13 2.06627 -0.00040 0.00008 0.00000 0.00008 2.06634 R14 2.07380 -0.00016 0.00081 0.00000 0.00081 2.07461 R15 2.93847 0.00024 0.00288 0.00000 0.00291 2.94138 R16 2.07129 -0.00006 -0.00053 0.00000 -0.00053 2.07076 R17 2.06888 -0.00012 -0.00001 0.00000 -0.00001 2.06888 R18 2.90595 -0.00024 0.00154 0.00000 0.00156 2.90751 R19 2.06964 0.00000 -0.00006 0.00000 -0.00006 2.06958 R20 2.06975 -0.00016 -0.00038 0.00000 -0.00038 2.06937 R21 2.07787 -0.00003 -0.00046 0.00000 -0.00046 2.07741 R22 2.06991 0.00017 0.00024 0.00000 0.00024 2.07014 R23 2.65310 -0.00059 -0.00214 0.00000 -0.00214 2.65096 R24 2.66260 0.00064 0.00139 0.00000 0.00139 2.66400 R25 2.64229 0.00060 0.00151 0.00000 0.00151 2.64379 R26 2.04794 0.00049 0.00129 0.00000 0.00129 2.04923 R27 2.63293 -0.00023 -0.00111 0.00000 -0.00111 2.63182 R28 2.05463 0.00010 0.00030 0.00000 0.00030 2.05492 R29 2.63806 0.00052 0.00132 0.00000 0.00132 2.63939 R30 2.05383 0.00005 0.00020 0.00000 0.00020 2.05403 R31 2.63558 -0.00006 -0.00080 0.00000 -0.00080 2.63478 R32 2.05477 0.00005 0.00024 0.00000 0.00024 2.05501 R33 2.05497 -0.00022 -0.00018 0.00000 -0.00018 2.05479 R34 2.65198 0.00044 0.00097 0.00000 0.00097 2.65294 R35 2.65572 0.00016 0.00020 0.00000 0.00020 2.65592 R36 2.63916 0.00025 -0.00084 0.00000 -0.00084 2.63833 R37 2.04722 -0.00045 -0.00020 0.00000 -0.00020 2.04702 R38 2.63472 0.00015 0.00061 0.00000 0.00061 2.63533 R39 2.05382 0.00008 0.00026 0.00000 0.00026 2.05409 R40 2.63727 -0.00001 -0.00077 0.00000 -0.00077 2.63651 R41 2.05395 0.00004 0.00009 0.00000 0.00009 2.05405 R42 2.63525 0.00017 0.00074 0.00000 0.00074 2.63599 R43 2.05381 0.00007 0.00027 0.00000 0.00027 2.05408 R44 2.04688 0.00032 0.00053 0.00000 0.00053 2.04741 R45 2.64954 0.00041 0.00145 0.00000 0.00145 2.65099 R46 2.64821 -0.00003 -0.00245 0.00000 -0.00245 2.64576 R47 2.63607 0.00027 0.00001 0.00000 0.00001 2.63607 R48 2.05345 -0.00015 -0.00090 0.00000 -0.00090 2.05255 R49 2.63855 -0.00011 0.00008 0.00000 0.00008 2.63863 R50 2.05405 0.00005 0.00017 0.00000 0.00017 2.05422 R51 2.63647 0.00000 -0.00039 0.00000 -0.00039 2.63608 R52 2.05386 0.00007 0.00021 0.00000 0.00021 2.05407 R53 2.63848 0.00046 0.00089 0.00000 0.00089 2.63937 R54 2.05415 0.00004 0.00022 0.00000 0.00022 2.05437 R55 2.04876 -0.00061 -0.00116 0.00000 -0.00116 2.04760 A1 1.28197 -0.00019 0.00276 0.00000 0.00278 1.28475 A2 1.59877 0.00079 -0.00180 0.00000 -0.00182 1.59695 A3 1.96014 0.00013 -0.00310 0.00000 -0.00310 1.95704 A4 2.44585 0.00025 0.00779 0.00000 0.00782 2.45367 A5 2.76809 0.00075 0.00058 0.00000 0.00058 2.76867 A6 1.71816 -0.00099 -0.00290 0.00000 -0.00290 1.71526 A7 1.51812 0.00104 0.01013 0.00000 0.01014 1.52826 A8 1.77043 0.00038 0.00225 0.00000 0.00225 1.77269 A9 1.66781 -0.00124 -0.00949 0.00000 -0.00951 1.65830 A10 1.82514 -0.00031 -0.00085 0.00000 -0.00084 1.82430 A11 1.58740 0.00026 -0.00258 0.00000 -0.00253 1.58487 A12 1.99033 0.00012 -0.01052 0.00000 -0.01051 1.97983 A13 1.94291 -0.00029 0.00908 0.00000 0.00907 1.95198 A14 2.04359 -0.00049 -0.00479 0.00000 -0.00477 2.03883 A15 1.99794 0.00040 0.00699 0.00000 0.00699 2.00493 A16 1.88854 0.00003 0.00144 0.00000 0.00142 1.88996 A17 2.05553 -0.00010 -0.00099 0.00000 -0.00102 2.05451 A18 2.05709 0.00051 0.00190 0.00000 0.00187 2.05896 A19 1.69245 0.00004 0.00293 0.00000 0.00296 1.69540 A20 1.78986 -0.00051 -0.00343 0.00000 -0.00338 1.78648 A21 1.95337 0.00024 0.00232 0.00000 0.00231 1.95568 A22 1.91806 -0.00012 -0.00232 0.00000 -0.00234 1.91573 A23 1.83996 0.00055 0.00453 0.00000 0.00466 1.84461 A24 1.93818 -0.00022 0.00736 0.00000 0.00735 1.94553 A25 1.91252 -0.00025 -0.01045 0.00000 -0.01048 1.90204 A26 1.97173 0.00017 0.00536 0.00000 0.00536 1.97709 A27 1.93053 -0.00031 -0.00689 0.00000 -0.00693 1.92360 A28 1.87127 0.00005 -0.00065 0.00000 -0.00065 1.87061 A29 1.85066 -0.00068 -0.00295 0.00000 -0.00278 1.84789 A30 1.92704 0.00037 0.00421 0.00000 0.00415 1.93119 A31 1.94797 0.00037 -0.00376 0.00000 -0.00377 1.94420 A32 1.93276 0.00031 0.00812 0.00000 0.00808 1.94084 A33 1.94500 -0.00013 -0.00847 0.00000 -0.00850 1.93650 A34 1.86174 -0.00021 0.00291 0.00000 0.00292 1.86467 A35 1.82171 0.00033 0.00745 0.00000 0.00762 1.82933 A36 1.96785 -0.00029 -0.00051 0.00000 -0.00059 1.96726 A37 1.92020 0.00008 -0.00357 0.00000 -0.00359 1.91660 A38 1.97132 -0.00002 -0.00177 0.00000 -0.00181 1.96951 A39 1.90397 -0.00018 -0.00096 0.00000 -0.00103 1.90294 A40 1.87818 0.00008 -0.00070 0.00000 -0.00067 1.87751 A41 1.80040 0.00038 0.00675 0.00000 0.00684 1.80725 A42 1.90620 0.00011 -0.00053 0.00000 -0.00053 1.90567 A43 1.95585 -0.00019 -0.00126 0.00000 -0.00131 1.95453 A44 1.92994 -0.00033 -0.00099 0.00000 -0.00099 1.92895 A45 1.98882 -0.00005 -0.00329 0.00000 -0.00333 1.98549 A46 1.88145 0.00009 -0.00050 0.00000 -0.00048 1.88097 A47 1.71278 -0.00007 -0.00027 0.00000 -0.00021 1.71256 A48 2.15411 -0.00110 -0.00411 0.00000 -0.00411 2.15000 A49 2.07669 0.00112 0.00296 0.00000 0.00296 2.07965 A50 2.04013 -0.00002 0.00010 0.00000 0.00010 2.04023 A51 2.12102 0.00026 0.00076 0.00000 0.00076 2.12178 A52 2.09554 -0.00035 -0.00004 0.00000 -0.00004 2.09550 A53 2.06661 0.00009 -0.00073 0.00000 -0.00073 2.06589 A54 2.10230 -0.00015 -0.00056 0.00000 -0.00056 2.10174 A55 2.08509 0.00010 -0.00019 0.00000 -0.00019 2.08489 A56 2.09580 0.00005 0.00075 0.00000 0.00075 2.09655 A57 2.07959 -0.00003 -0.00015 0.00000 -0.00015 2.07944 A58 2.10262 0.00000 0.00021 0.00000 0.00021 2.10283 A59 2.10096 0.00003 -0.00007 0.00000 -0.00007 2.10089 A60 2.09536 0.00011 0.00053 0.00000 0.00053 2.09589 A61 2.09799 -0.00006 -0.00059 0.00000 -0.00059 2.09740 A62 2.08982 -0.00005 0.00006 0.00000 0.00006 2.08988 A63 2.12747 -0.00017 -0.00066 0.00000 -0.00066 2.12681 A64 2.09234 0.00020 -0.00004 0.00000 -0.00004 2.09230 A65 2.06330 -0.00003 0.00071 0.00000 0.00071 2.06401 A66 2.15421 0.00148 0.00084 0.00000 0.00085 2.15506 A67 2.06249 -0.00130 -0.00019 0.00000 -0.00018 2.06231 A68 2.06515 -0.00019 -0.00134 0.00000 -0.00133 2.06382 A69 2.10743 -0.00005 0.00085 0.00000 0.00085 2.10827 A70 2.10189 0.00007 -0.00150 0.00000 -0.00150 2.10040 A71 2.07385 -0.00002 0.00064 0.00000 0.00064 2.07449 A72 2.10057 0.00010 0.00009 0.00000 0.00009 2.10065 A73 2.08446 -0.00003 0.00004 0.00000 0.00004 2.08450 A74 2.09815 -0.00007 -0.00013 0.00000 -0.00013 2.09802 A75 2.08467 -0.00005 -0.00041 0.00000 -0.00041 2.08426 A76 2.09897 0.00002 -0.00022 0.00000 -0.00022 2.09875 A77 2.09953 0.00003 0.00061 0.00000 0.00061 2.10014 A78 2.09962 0.00002 0.00026 0.00000 0.00026 2.09988 A79 2.09694 0.00001 0.00036 0.00000 0.00036 2.09730 A80 2.08662 -0.00003 -0.00063 0.00000 -0.00063 2.08599 A81 2.10869 0.00016 0.00046 0.00000 0.00045 2.10915 A82 2.07127 -0.00017 0.00094 0.00000 0.00094 2.07221 A83 2.10317 0.00000 -0.00145 0.00000 -0.00145 2.10172 A84 2.09644 -0.00256 -0.01228 0.00000 -0.01227 2.08417 A85 2.11581 0.00268 0.01188 0.00000 0.01189 2.12770 A86 2.07093 -0.00012 0.00037 0.00000 0.00037 2.07130 A87 2.10711 0.00017 0.00034 0.00000 0.00033 2.10744 A88 2.09416 -0.00012 0.00041 0.00000 0.00041 2.09457 A89 2.08191 -0.00004 -0.00075 0.00000 -0.00075 2.08116 A90 2.09713 -0.00009 -0.00087 0.00000 -0.00087 2.09626 A91 2.08779 0.00014 0.00118 0.00000 0.00118 2.08897 A92 2.09825 -0.00005 -0.00031 0.00000 -0.00031 2.09794 A93 2.08698 -0.00002 0.00007 0.00000 0.00007 2.08706 A94 2.09701 0.00005 0.00086 0.00000 0.00086 2.09787 A95 2.09919 -0.00003 -0.00093 0.00000 -0.00093 2.09825 A96 2.09821 0.00022 0.00071 0.00000 0.00071 2.09892 A97 2.09782 -0.00025 -0.00156 0.00000 -0.00156 2.09626 A98 2.08707 0.00002 0.00086 0.00000 0.00086 2.08792 A99 2.10574 -0.00015 -0.00064 0.00000 -0.00065 2.10509 A100 2.08567 0.00017 -0.00049 0.00000 -0.00049 2.08519 A101 2.09148 -0.00002 0.00113 0.00000 0.00113 2.09262 D1 -0.08171 0.00020 0.01569 0.00000 0.01568 -0.06603 D2 -2.18316 0.00059 0.02522 0.00000 0.02522 -2.15793 D3 1.95725 0.00069 0.02421 0.00000 0.02420 1.98145 D4 -2.95175 -0.00025 0.01571 0.00000 0.01570 -2.93604 D5 1.22999 0.00014 0.02524 0.00000 0.02525 1.25524 D6 -0.91279 0.00024 0.02423 0.00000 0.02422 -0.88856 D7 1.53275 -0.00101 0.01441 0.00000 0.01441 1.54716 D8 -0.56869 -0.00062 0.02394 0.00000 0.02395 -0.54474 D9 -2.71147 -0.00052 0.02293 0.00000 0.02293 -2.68854 D10 -1.19519 -0.00119 0.00029 0.00000 0.00029 -1.19490 D11 2.98655 -0.00080 0.00982 0.00000 0.00984 2.99639 D12 0.84377 -0.00070 0.00881 0.00000 0.00881 0.85258 D13 0.08712 -0.00022 -0.01682 0.00000 -0.01682 0.07030 D14 0.91256 0.00008 -0.01507 0.00000 -0.01508 0.89748 D15 -1.84790 -0.00061 -0.01446 0.00000 -0.01446 -1.86236 D16 2.61502 -0.00045 -0.01504 0.00000 -0.01506 2.59995 D17 2.08463 0.00003 -0.03913 0.00000 -0.03913 2.04550 D18 -0.88399 -0.00002 -0.03202 0.00000 -0.03202 -0.91601 D19 1.30266 -0.00021 -0.04149 0.00000 -0.04150 1.26116 D20 -1.66597 -0.00025 -0.03438 0.00000 -0.03439 -1.70036 D21 -2.22377 0.00039 -0.04248 0.00000 -0.04248 -2.26624 D22 1.09079 0.00035 -0.03537 0.00000 -0.03537 1.05543 D23 -0.37166 -0.00017 -0.04527 0.00000 -0.04526 -0.41692 D24 2.94290 -0.00021 -0.03816 0.00000 -0.03815 2.90475 D25 1.71089 0.00067 0.04200 0.00000 0.04197 1.75287 D26 -1.48731 0.00034 0.02948 0.00000 0.02947 -1.45784 D27 3.02865 0.00010 0.04372 0.00000 0.04372 3.07238 D28 -0.16954 -0.00024 0.03121 0.00000 0.03121 -0.13833 D29 0.02598 -0.00040 0.04379 0.00000 0.04379 0.06978 D30 3.11097 -0.00073 0.03128 0.00000 0.03129 -3.14093 D31 -1.70015 0.00089 0.05342 0.00000 0.05343 -1.64672 D32 1.38484 0.00055 0.04091 0.00000 0.04092 1.42576 D33 -2.84668 0.00039 0.05304 0.00000 0.05302 -2.79366 D34 0.29104 0.00033 0.06277 0.00000 0.06275 0.35380 D35 2.39874 -0.00058 0.03965 0.00000 0.03966 2.43839 D36 -0.74672 -0.00064 0.04938 0.00000 0.04939 -0.69733 D37 -1.11480 0.00018 0.04057 0.00000 0.04057 -1.07422 D38 2.02293 0.00012 0.05030 0.00000 0.05031 2.07324 D39 0.68928 0.00017 0.04005 0.00000 0.04005 0.72934 D40 -2.45617 0.00011 0.04978 0.00000 0.04979 -2.40639 D41 -1.98366 -0.00050 -0.02341 0.00000 -0.02341 -2.00706 D42 2.13890 -0.00013 -0.01915 0.00000 -0.01917 2.11973 D43 0.09859 -0.00022 -0.01906 0.00000 -0.01906 0.07952 D44 0.07200 -0.00035 -0.03837 0.00000 -0.03836 0.03364 D45 -2.08863 0.00001 -0.03411 0.00000 -0.03413 -2.12275 D46 2.15425 -0.00008 -0.03402 0.00000 -0.03402 2.12023 D47 2.30947 -0.00039 -0.03388 0.00000 -0.03387 2.27560 D48 0.14883 -0.00002 -0.02962 0.00000 -0.02963 0.11920 D49 -1.89148 -0.00011 -0.02952 0.00000 -0.02952 -1.92100 D50 -2.86181 0.00013 -0.01561 0.00000 -0.01559 -2.87740 D51 1.28018 -0.00029 -0.02947 0.00000 -0.02946 1.25072 D52 -0.78386 -0.00006 -0.02652 0.00000 -0.02651 -0.81036 D53 -0.57234 0.00029 -0.01683 0.00000 -0.01684 -0.58918 D54 -2.71354 -0.00013 -0.03070 0.00000 -0.03070 -2.74424 D55 1.50562 0.00010 -0.02775 0.00000 -0.02775 1.47786 D56 1.48257 -0.00003 -0.02044 0.00000 -0.02044 1.46213 D57 -0.65863 -0.00046 -0.03431 0.00000 -0.03431 -0.69294 D58 -2.72266 -0.00022 -0.03136 0.00000 -0.03136 -2.75402 D59 3.04357 -0.00034 -0.01661 0.00000 -0.01659 3.02698 D60 0.99058 -0.00020 -0.01874 0.00000 -0.01875 0.97183 D61 -1.09296 -0.00026 -0.01698 0.00000 -0.01698 -1.10993 D62 0.75504 -0.00013 -0.01362 0.00000 -0.01358 0.74146 D63 -1.29794 0.00001 -0.01575 0.00000 -0.01575 -1.31369 D64 2.90170 -0.00005 -0.01399 0.00000 -0.01397 2.88773 D65 -1.32476 -0.00008 -0.01342 0.00000 -0.01339 -1.33815 D66 2.90544 0.00006 -0.01554 0.00000 -0.01555 2.88989 D67 0.82190 0.00000 -0.01378 0.00000 -0.01377 0.80813 D68 -0.10558 0.00026 0.02020 0.00000 0.02018 -0.08540 D69 2.05384 0.00027 0.02170 0.00000 0.02165 2.07549 D70 -2.25274 -0.00029 0.01746 0.00000 0.01746 -2.23528 D71 0.17642 -0.00011 0.04008 0.00000 0.04008 0.21650 D72 2.27090 0.00006 0.05039 0.00000 0.05040 2.32130 D73 -1.94467 0.00028 0.05436 0.00000 0.05435 -1.89033 D74 2.29596 0.00008 0.05551 0.00000 0.05551 2.35147 D75 -1.89274 0.00025 0.06582 0.00000 0.06583 -1.82691 D76 0.17487 0.00046 0.06979 0.00000 0.06978 0.24465 D77 -1.88951 0.00003 0.05340 0.00000 0.05340 -1.83612 D78 0.20497 0.00020 0.06371 0.00000 0.06371 0.26868 D79 2.27258 0.00042 0.06768 0.00000 0.06766 2.34024 D80 0.28736 0.00019 -0.04622 0.00000 -0.04624 0.24112 D81 2.43328 0.00021 -0.04371 0.00000 -0.04371 2.38957 D82 -1.75324 0.00018 -0.04741 0.00000 -0.04744 -1.80068 D83 -1.80339 -0.00002 -0.05399 0.00000 -0.05401 -1.85740 D84 0.34253 0.00000 -0.05148 0.00000 -0.05148 0.29105 D85 2.43920 -0.00003 -0.05518 0.00000 -0.05521 2.38399 D86 2.41035 0.00012 -0.05741 0.00000 -0.05742 2.35294 D87 -1.72691 0.00014 -0.05490 0.00000 -0.05489 -1.78180 D88 0.36976 0.00011 -0.05860 0.00000 -0.05862 0.31114 D89 -0.64655 -0.00025 0.03585 0.00000 0.03580 -0.61075 D90 1.38968 -0.00007 0.03843 0.00000 0.03842 1.42810 D91 -2.77111 -0.00025 0.03471 0.00000 0.03469 -2.73643 D92 -2.79021 -0.00010 0.03251 0.00000 0.03246 -2.75774 D93 -0.75398 0.00008 0.03509 0.00000 0.03508 -0.71890 D94 1.36841 -0.00010 0.03137 0.00000 0.03135 1.39976 D95 1.40525 -0.00007 0.03517 0.00000 0.03515 1.44040 D96 -2.84171 0.00011 0.03775 0.00000 0.03777 -2.80394 D97 -0.71932 -0.00007 0.03403 0.00000 0.03404 -0.68528 D98 -2.99406 -0.00004 0.00704 0.00000 0.00705 -2.98701 D99 0.14230 -0.00006 0.00642 0.00000 0.00642 0.14872 D100 -0.02208 0.00011 0.00037 0.00000 0.00037 -0.02171 D101 3.11428 0.00009 -0.00026 0.00000 -0.00026 3.11402 D102 3.01506 -0.00015 -0.00803 0.00000 -0.00803 3.00703 D103 -0.13997 -0.00020 -0.00723 0.00000 -0.00722 -0.14719 D104 0.03523 -0.00008 -0.00092 0.00000 -0.00092 0.03431 D105 -3.11980 -0.00012 -0.00011 0.00000 -0.00011 -3.11991 D106 -0.00131 -0.00007 -0.00006 0.00000 -0.00005 -0.00137 D107 3.13898 -0.00002 0.00157 0.00000 0.00157 3.14055 D108 -3.13775 -0.00005 0.00056 0.00000 0.00056 -3.13719 D109 0.00254 -0.00000 0.00218 0.00000 0.00219 0.00473 D110 0.01273 -0.00001 0.00025 0.00000 0.00025 0.01298 D111 -3.13562 0.00001 -0.00149 0.00000 -0.00149 -3.13711 D112 -3.12756 -0.00006 -0.00139 0.00000 -0.00139 -3.12894 D113 0.00728 -0.00004 -0.00313 0.00000 -0.00313 0.00415 D114 0.00009 0.00004 -0.00077 0.00000 -0.00077 -0.00067 D115 3.13604 0.00004 -0.00036 0.00000 -0.00035 3.13568 D116 -3.13475 0.00002 0.00097 0.00000 0.00097 -3.13378 D117 0.00119 0.00002 0.00138 0.00000 0.00138 0.00258 D118 -0.02490 0.00000 0.00113 0.00000 0.00114 -0.02376 D119 3.12992 0.00005 0.00034 0.00000 0.00035 3.13026 D120 3.12232 0.00000 0.00073 0.00000 0.00073 3.12304 D121 -0.00605 0.00005 -0.00006 0.00000 -0.00006 -0.00611 D122 3.10781 -0.00026 -0.00908 0.00000 -0.00908 3.09873 D123 -0.02713 -0.00013 -0.00740 0.00000 -0.00740 -0.03452 D124 0.02290 0.00010 0.00341 0.00000 0.00341 0.02631 D125 -3.11204 0.00024 0.00509 0.00000 0.00509 -3.10695 D126 -3.10832 0.00017 0.00731 0.00000 0.00731 -3.10101 D127 0.02247 0.00010 0.00268 0.00000 0.00268 0.02515 D128 -0.02039 -0.00009 -0.00446 0.00000 -0.00446 -0.02485 D129 3.11040 -0.00016 -0.00909 0.00000 -0.00909 3.10131 D130 -0.00903 -0.00004 -0.00032 0.00000 -0.00032 -0.00935 D131 3.13619 0.00002 0.00119 0.00000 0.00119 3.13738 D132 3.12601 -0.00017 -0.00198 0.00000 -0.00198 3.12403 D133 -0.01196 -0.00011 -0.00047 0.00000 -0.00047 -0.01243 D134 -0.00788 -0.00004 -0.00181 0.00000 -0.00181 -0.00969 D135 3.14052 0.00003 0.00022 0.00000 0.00022 3.14074 D136 3.13006 -0.00011 -0.00334 0.00000 -0.00334 3.12672 D137 -0.00473 -0.00003 -0.00130 0.00000 -0.00130 -0.00603 D138 0.01039 0.00006 0.00076 0.00000 0.00076 0.01115 D139 -3.12713 0.00008 0.00253 0.00000 0.00253 -3.12460 D140 -3.13801 -0.00002 -0.00128 0.00000 -0.00128 -3.13929 D141 0.00765 -0.00000 0.00049 0.00000 0.00050 0.00815 D142 0.00395 0.00001 0.00244 0.00000 0.00244 0.00639 D143 -3.12664 0.00008 0.00713 0.00000 0.00714 -3.11951 D144 3.14149 -0.00001 0.00068 0.00000 0.00068 -3.14101 D145 0.01090 0.00006 0.00537 0.00000 0.00537 0.01628 D146 -3.13678 0.00007 0.01184 0.00000 0.01187 -3.12490 D147 0.00039 -0.00006 0.01108 0.00000 0.01111 0.01150 D148 0.00858 0.00012 0.00243 0.00000 0.00243 0.01101 D149 -3.13743 -0.00001 0.00167 0.00000 0.00167 -3.13577 D150 -3.12627 -0.00003 -0.01065 0.00000 -0.01062 -3.13689 D151 0.04120 0.00000 -0.01061 0.00000 -0.01058 0.03062 D152 0.01152 -0.00010 -0.00098 0.00000 -0.00099 0.01053 D153 -3.10420 -0.00006 -0.00094 0.00000 -0.00095 -3.10515 D154 -0.02061 -0.00008 -0.00181 0.00000 -0.00180 -0.02241 D155 3.12514 -0.00012 -0.00329 0.00000 -0.00329 3.12185 D156 3.12537 0.00006 -0.00106 0.00000 -0.00105 3.12433 D157 -0.01206 0.00001 -0.00254 0.00000 -0.00254 -0.01460 D158 0.01238 -0.00001 -0.00030 0.00000 -0.00030 0.01208 D159 -3.13294 -0.00003 -0.00152 0.00000 -0.00152 -3.13446 D160 -3.13339 0.00004 0.00119 0.00000 0.00120 -3.13219 D161 0.00448 0.00002 -0.00002 0.00000 -0.00002 0.00446 D162 0.00761 0.00004 0.00174 0.00000 0.00174 0.00934 D163 3.13499 0.00004 0.00178 0.00000 0.00178 3.13677 D164 -3.13026 0.00006 0.00295 0.00000 0.00295 -3.12731 D165 -0.00287 0.00005 0.00299 0.00000 0.00299 0.00012 D166 -0.01970 0.00001 -0.00110 0.00000 -0.00109 -0.02079 D167 3.09593 -0.00002 -0.00116 0.00000 -0.00115 3.09478 D168 3.13601 0.00002 -0.00112 0.00000 -0.00112 3.13490 D169 -0.03154 -0.00001 -0.00118 0.00000 -0.00118 -0.03272 Item Value Threshold Converged? Maximum Force 0.002679 0.000450 NO RMS Force 0.000394 0.000300 NO Maximum Displacement 0.199354 0.001800 NO RMS Displacement 0.046729 0.001200 NO Predicted change in Energy=-1.662532D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C24H25OP Framework group C1[X(C24H25OP)] Deg. of freedom 147 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 0.002024 0.019535 -0.236964 2 6 0 -0.910412 -0.224848 -1.898747 3 6 0 -2.226462 0.199682 -1.263214 4 6 0 -3.350674 -0.854774 -1.166953 5 6 0 -4.646497 -0.059464 -0.857454 6 6 0 -4.295660 1.437408 -1.100392 7 6 0 -2.960627 1.409487 -1.864694 8 1 0 -3.133355 1.231412 -2.935655 9 1 0 -2.377800 2.332088 -1.768880 10 1 0 -5.083246 1.974227 -1.639779 11 1 0 -4.147378 1.944308 -0.141109 12 1 0 -5.464935 -0.385487 -1.509105 13 1 0 -4.978012 -0.221582 0.173278 14 1 0 -3.121647 -1.616643 -0.416780 15 1 0 -3.442302 -1.368182 -2.133009 16 8 0 -1.695691 0.546233 0.034150 17 1 0 -0.853921 -1.249335 -2.279830 18 1 0 -0.533789 0.451289 -2.673624 19 6 0 1.726720 -0.130212 -1.103681 20 6 0 2.664940 0.912315 -1.132009 21 6 0 3.820002 0.837034 -1.917799 22 6 0 4.069555 -0.288850 -2.698650 23 6 0 3.144141 -1.334980 -2.699174 24 6 0 1.988234 -1.246009 -1.924617 25 1 0 1.282862 -2.072945 -1.955585 26 1 0 3.319522 -2.219537 -3.306941 27 1 0 4.968677 -0.350175 -3.306320 28 1 0 4.523916 1.665872 -1.914553 29 1 0 2.501816 1.806188 -0.540132 30 6 0 -0.024209 -1.516098 0.808299 31 6 0 1.058159 -2.404791 0.906161 32 6 0 0.996472 -3.516281 1.748775 33 6 0 -0.142062 -3.755469 2.517743 34 6 0 -1.215862 -2.867515 2.446909 35 6 0 -1.157045 -1.757343 1.604400 36 1 0 -1.981490 -1.055598 1.563272 37 1 0 -2.102863 -3.033585 3.052846 38 1 0 -0.188495 -4.621794 3.172568 39 1 0 1.845953 -4.192147 1.804469 40 1 0 1.960669 -2.233278 0.332176 41 6 0 0.528583 1.382575 0.941864 42 6 0 1.554931 1.135949 1.865853 43 6 0 1.954687 2.122122 2.767817 44 6 0 1.351492 3.381149 2.741818 45 6 0 0.338221 3.640305 1.818773 46 6 0 -0.078847 2.643989 0.933246 47 1 0 -0.895763 2.837636 0.248253 48 1 0 -0.140388 4.616094 1.794020 49 1 0 1.666435 4.152809 3.439564 50 1 0 2.739204 1.906381 3.488688 51 1 0 2.044821 0.166786 1.887794 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2137064 0.1703166 0.1590199 Standard basis: 6-31G(d) (6D, 7F) There are 444 symmetry adapted cartesian basis functions of A symmetry. There are 444 symmetry adapted basis functions of A symmetry. 444 basis functions, 852 primitive gaussians, 444 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2521.9756684015 Hartrees. NAtoms= 51 NActive= 51 NUniq= 51 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= 444 RedAO= T EigKep= 4.80D-04 NBF= 444 NBsUse= 444 1.00D-06 EigRej= -1.00D+00 NBFU= 444 Initial guess from the checkpoint file: "/scratch/webmo-5066/610391/Gau-1195.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999856 -0.016418 -0.004126 -0.000768 Ang= -1.94 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1346.14198793 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0083 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 -0.000903508 0.000657643 0.000084033 2 6 0.000099309 0.001000085 -0.000333522 3 6 0.000663972 -0.000310159 -0.000942401 4 6 -0.000938228 0.000025396 0.000370881 5 6 0.000401504 -0.000098288 0.000432679 6 6 -0.000268095 0.000218741 -0.000786428 7 6 -0.000278687 -0.000337893 0.000863045 8 1 0.000000421 0.000042846 0.000070980 9 1 0.000006143 0.000054921 0.000072123 10 1 0.000057638 0.000016075 -0.000128660 11 1 0.000072028 0.000084218 0.000070888 12 1 0.000134968 -0.000375998 -0.000262949 13 1 0.000295586 0.000169059 0.000221455 14 1 -0.000235813 0.000216942 0.000376329 15 1 0.000093139 0.000132760 -0.000141297 16 8 0.001005496 -0.001567104 0.000263777 17 1 -0.000157525 0.000151030 -0.000162835 18 1 0.000037169 0.000016541 0.000027399 19 6 -0.000126946 -0.000800880 -0.000292891 20 6 0.000078295 0.000145508 0.000039331 21 6 0.000047404 0.000184660 -0.000043129 22 6 -0.000091135 0.000093164 0.000040591 23 6 -0.000099557 0.000000695 0.000115973 24 6 0.000128470 0.000044788 0.000259482 25 1 -0.000059302 -0.000062145 -0.000053487 26 1 0.000005530 0.000000150 -0.000025280 27 1 -0.000008723 -0.000040558 -0.000036545 28 1 -0.000030808 0.000014451 0.000047884 29 1 0.000101496 -0.000147938 -0.000045054 30 6 0.000255167 -0.000130328 0.000261137 31 6 -0.000099986 0.000384131 -0.000319032 32 6 -0.000038792 -0.000221550 -0.000146935 33 6 -0.000161580 -0.000104924 -0.000043805 34 6 0.000094920 0.000022164 -0.000015775 35 6 0.000131149 -0.000121715 0.000049745 36 1 -0.000076086 0.000181847 -0.000044142 37 1 -0.000019776 0.000008452 -0.000013999 38 1 0.000015983 -0.000005555 0.000001873 39 1 0.000016377 -0.000018007 0.000014450 40 1 0.000105256 -0.000257287 -0.000055949 41 6 -0.000562194 0.000447814 0.000756444 42 6 -0.000204505 0.000174252 -0.000319681 43 6 -0.000165797 -0.000116426 0.000023440 44 6 0.000222173 0.000098005 0.000092640 45 6 0.000117379 0.000058256 -0.000355838 46 6 0.000350820 0.000234794 0.000185585 47 1 -0.000019082 -0.000010843 -0.000222816 48 1 -0.000035063 -0.000011223 0.000032145 49 1 -0.000041367 -0.000001931 -0.000024091 50 1 0.000005024 0.000005533 0.000018071 51 1 0.000079737 -0.000144167 0.000024161 ------------------------------------------------------------------- Cartesian Forces: Max 0.001567104 RMS 0.000309893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001206332 RMS 0.000181125 Search for a local minimum. Step number 30 out of a maximum of 306 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 27 29 30 DE= -2.25D-04 DEPred=-1.66D-04 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 3.70D-01 DXNew= 3.5676D+00 1.1087D+00 Trust test= 1.35D+00 RLast= 3.70D-01 DXMaxT set to 2.12D+00 ITU= 1 1 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00001 0.00128 0.00286 0.00575 0.00793 Eigenvalues --- 0.00976 0.01376 0.01763 0.01941 0.02065 Eigenvalues --- 0.02143 0.02200 0.02626 0.02797 0.02809 Eigenvalues --- 0.02843 0.02852 0.02853 0.02854 0.02855 Eigenvalues --- 0.02856 0.02856 0.02856 0.02856 0.02857 Eigenvalues --- 0.02857 0.02858 0.02858 0.02859 0.02861 Eigenvalues --- 0.02871 0.02884 0.02896 0.02948 0.02997 Eigenvalues --- 0.03048 0.03567 0.03733 0.04070 0.04230 Eigenvalues --- 0.04525 0.04690 0.04921 0.04971 0.05277 Eigenvalues --- 0.05455 0.05554 0.05662 0.06090 0.06206 Eigenvalues --- 0.06923 0.07051 0.07229 0.07275 0.07727 Eigenvalues --- 0.08762 0.09250 0.10440 0.11279 0.11832 Eigenvalues --- 0.12441 0.13563 0.14855 0.15937 0.15991 Eigenvalues --- 0.15993 0.15997 0.16000 0.16000 0.16001 Eigenvalues --- 0.16006 0.16013 0.16044 0.16061 0.16078 Eigenvalues --- 0.16161 0.16186 0.16333 0.19833 0.19918 Eigenvalues --- 0.20070 0.21737 0.21982 0.21993 0.22009 Eigenvalues --- 0.22018 0.22024 0.22137 0.22515 0.23023 Eigenvalues --- 0.23459 0.23975 0.24571 0.25739 0.26838 Eigenvalues --- 0.27164 0.28228 0.28419 0.28854 0.29422 Eigenvalues --- 0.30424 0.31230 0.31928 0.31953 0.31984 Eigenvalues --- 0.32019 0.32031 0.32109 0.32157 0.32262 Eigenvalues --- 0.32329 0.32407 0.32756 0.33239 0.33241 Eigenvalues --- 0.33243 0.33247 0.33251 0.33254 0.33259 Eigenvalues --- 0.33268 0.33276 0.33452 0.33673 0.33708 Eigenvalues --- 0.34142 0.34516 0.39866 0.44493 0.50489 Eigenvalues --- 0.50529 0.50657 0.51131 0.51426 0.52230 Eigenvalues --- 0.55941 0.55995 0.56445 0.56681 0.56732 Eigenvalues --- 0.56759 0.56781 0.56793 0.56823 0.57232 Eigenvalues --- 0.57472 0.57587 Eigenvalue 1 is 7.69D-06 Eigenvector: D78 D79 D75 D76 D77 1 -0.22095 -0.21868 -0.21326 -0.21099 -0.20035 D72 D73 D74 D71 D88 1 -0.19731 -0.19505 -0.19266 -0.17671 0.17404 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-9.14880907D-04. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.48521 0.00000 0.00000 0.51479 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01154230 RMS(Int)= 0.00003695 Iteration 2 RMS(Cart)= 0.00006287 RMS(Int)= 0.00000258 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000258 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.61219 -0.00036 0.00086 0.00000 0.00086 3.61305 R2 3.39791 0.00121 -0.00154 0.00000 -0.00154 3.39637 R3 3.65856 -0.00028 0.00177 0.00000 0.00177 3.66033 R4 3.51074 0.00026 -0.00056 0.00000 -0.00056 3.51018 R5 3.54785 -0.00002 0.00055 0.00000 0.00055 3.54840 R6 2.87594 0.00042 -0.00030 0.00000 -0.00030 2.87563 R7 2.06836 -0.00002 0.00009 0.00000 0.00009 2.06845 R8 2.06961 0.00002 -0.00019 0.00000 -0.00019 2.06942 R9 2.91839 0.00013 -0.00075 0.00000 -0.00075 2.91763 R10 2.90576 -0.00007 0.00117 0.00000 0.00117 2.90693 R11 2.72866 0.00023 0.00064 0.00000 0.00064 2.72930 R12 2.93210 0.00081 -0.00038 0.00000 -0.00038 2.93172 R13 2.06634 -0.00029 0.00002 0.00000 0.00002 2.06636 R14 2.07461 -0.00016 0.00020 0.00000 0.00020 2.07481 R15 2.94138 0.00016 0.00070 0.00000 0.00070 2.94208 R16 2.07076 -0.00013 -0.00013 0.00000 -0.00013 2.07063 R17 2.06888 -0.00011 -0.00000 0.00000 -0.00000 2.06888 R18 2.90751 -0.00026 0.00037 0.00000 0.00037 2.90788 R19 2.06958 -0.00005 -0.00001 0.00000 -0.00001 2.06956 R20 2.06937 -0.00002 -0.00009 0.00000 -0.00009 2.06927 R21 2.07741 0.00008 -0.00011 0.00000 -0.00011 2.07730 R22 2.07014 0.00001 0.00006 0.00000 0.00006 2.07020 R23 2.65096 0.00008 -0.00053 0.00000 -0.00053 2.65043 R24 2.66400 0.00009 0.00034 0.00000 0.00034 2.66434 R25 2.64379 0.00016 0.00037 0.00000 0.00037 2.64417 R26 2.04923 0.00006 0.00032 0.00000 0.00032 2.04955 R27 2.63182 0.00015 -0.00027 0.00000 -0.00027 2.63155 R28 2.05492 -0.00001 0.00007 0.00000 0.00007 2.05499 R29 2.63939 0.00014 0.00033 0.00000 0.00033 2.63971 R30 2.05403 -0.00002 0.00005 0.00000 0.00005 2.05407 R31 2.63478 0.00013 -0.00020 0.00000 -0.00020 2.63458 R32 2.05501 -0.00002 0.00006 0.00000 0.00006 2.05507 R33 2.05479 0.00003 -0.00004 0.00000 -0.00004 2.05475 R34 2.65294 0.00029 0.00024 0.00000 0.00024 2.65318 R35 2.65592 0.00000 0.00005 0.00000 0.00005 2.65597 R36 2.63833 0.00032 -0.00021 0.00000 -0.00021 2.63812 R37 2.04702 -0.00026 -0.00005 0.00000 -0.00005 2.04697 R38 2.63533 0.00000 0.00015 0.00000 0.00015 2.63548 R39 2.05409 -0.00002 0.00007 0.00000 0.00007 2.05415 R40 2.63651 0.00011 -0.00019 0.00000 -0.00019 2.63632 R41 2.05405 0.00000 0.00002 0.00000 0.00002 2.05407 R42 2.63599 0.00006 0.00018 0.00000 0.00018 2.63617 R43 2.05408 -0.00002 0.00007 0.00000 0.00007 2.05415 R44 2.04741 -0.00006 0.00013 0.00000 0.00013 2.04754 R45 2.65099 0.00030 0.00036 0.00000 0.00036 2.65135 R46 2.64576 0.00052 -0.00060 0.00000 -0.00061 2.64515 R47 2.63607 -0.00006 0.00000 0.00000 0.00000 2.63607 R48 2.05255 -0.00000 -0.00022 0.00000 -0.00022 2.05233 R49 2.63863 0.00014 0.00002 0.00000 0.00002 2.63865 R50 2.05422 -0.00002 0.00004 0.00000 0.00004 2.05426 R51 2.63608 -0.00009 -0.00010 0.00000 -0.00010 2.63598 R52 2.05407 -0.00000 0.00005 0.00000 0.00005 2.05412 R53 2.63937 0.00030 0.00022 0.00000 0.00022 2.63958 R54 2.05437 -0.00003 0.00005 0.00000 0.00005 2.05442 R55 2.04760 -0.00021 -0.00029 0.00000 -0.00029 2.04732 A1 1.28475 0.00004 0.00067 0.00000 0.00067 1.28542 A2 1.59695 0.00004 -0.00043 0.00000 -0.00043 1.59652 A3 1.95704 0.00045 -0.00077 0.00000 -0.00077 1.95628 A4 2.45367 -0.00028 0.00191 0.00000 0.00191 2.45558 A5 2.76867 0.00024 0.00014 0.00000 0.00014 2.76882 A6 1.71526 -0.00036 -0.00071 0.00000 -0.00071 1.71454 A7 1.52826 0.00013 0.00249 0.00000 0.00250 1.53075 A8 1.77269 0.00016 0.00055 0.00000 0.00055 1.77324 A9 1.65830 -0.00017 -0.00233 0.00000 -0.00233 1.65597 A10 1.82430 -0.00017 -0.00021 0.00000 -0.00021 1.82409 A11 1.58487 0.00023 -0.00066 0.00000 -0.00066 1.58422 A12 1.97983 -0.00010 -0.00260 0.00000 -0.00260 1.97723 A13 1.95198 -0.00011 0.00225 0.00000 0.00225 1.95423 A14 2.03883 -0.00021 -0.00119 0.00000 -0.00119 2.03764 A15 2.00493 0.00016 0.00173 0.00000 0.00173 2.00666 A16 1.88996 0.00003 0.00036 0.00000 0.00036 1.89032 A17 2.05451 -0.00013 -0.00023 0.00000 -0.00023 2.05427 A18 2.05896 -0.00007 0.00048 0.00000 0.00048 2.05944 A19 1.69540 0.00005 0.00071 0.00000 0.00071 1.69611 A20 1.78648 -0.00001 -0.00087 0.00000 -0.00087 1.78562 A21 1.95568 0.00016 0.00058 0.00000 0.00058 1.95626 A22 1.91573 0.00004 -0.00056 0.00000 -0.00057 1.91516 A23 1.84461 -0.00017 0.00105 0.00000 0.00107 1.84568 A24 1.94553 -0.00003 0.00182 0.00000 0.00182 1.94735 A25 1.90204 0.00006 -0.00256 0.00000 -0.00257 1.89947 A26 1.97709 0.00012 0.00132 0.00000 0.00132 1.97841 A27 1.92360 0.00013 -0.00168 0.00000 -0.00169 1.92191 A28 1.87061 -0.00010 -0.00016 0.00000 -0.00016 1.87045 A29 1.84789 -0.00024 -0.00081 0.00000 -0.00079 1.84709 A30 1.93119 0.00012 0.00107 0.00000 0.00106 1.93225 A31 1.94420 0.00025 -0.00093 0.00000 -0.00093 1.94327 A32 1.94084 0.00015 0.00203 0.00000 0.00202 1.94286 A33 1.93650 -0.00005 -0.00207 0.00000 -0.00208 1.93442 A34 1.86467 -0.00021 0.00071 0.00000 0.00071 1.86538 A35 1.82933 0.00012 0.00175 0.00000 0.00177 1.83110 A36 1.96726 -0.00012 -0.00009 0.00000 -0.00010 1.96717 A37 1.91660 0.00013 -0.00087 0.00000 -0.00087 1.91573 A38 1.96951 -0.00007 -0.00042 0.00000 -0.00042 1.96909 A39 1.90294 0.00000 -0.00020 0.00000 -0.00021 1.90273 A40 1.87751 -0.00005 -0.00019 0.00000 -0.00019 1.87733 A41 1.80725 0.00001 0.00162 0.00000 0.00163 1.80888 A42 1.90567 0.00012 -0.00013 0.00000 -0.00013 1.90554 A43 1.95453 -0.00007 -0.00028 0.00000 -0.00029 1.95424 A44 1.92895 0.00013 -0.00024 0.00000 -0.00024 1.92871 A45 1.98549 -0.00014 -0.00079 0.00000 -0.00080 1.98470 A46 1.88097 -0.00003 -0.00013 0.00000 -0.00013 1.88084 A47 1.71256 -0.00032 -0.00009 0.00000 -0.00009 1.71248 A48 2.15000 -0.00024 -0.00102 0.00000 -0.00102 2.14899 A49 2.07965 0.00015 0.00073 0.00000 0.00073 2.08038 A50 2.04023 0.00007 0.00002 0.00000 0.00002 2.04026 A51 2.12178 0.00000 0.00019 0.00000 0.00019 2.12197 A52 2.09550 -0.00016 -0.00001 0.00000 -0.00001 2.09549 A53 2.06589 0.00016 -0.00018 0.00000 -0.00018 2.06571 A54 2.10174 -0.00006 -0.00014 0.00000 -0.00014 2.10160 A55 2.08489 0.00007 -0.00005 0.00000 -0.00005 2.08485 A56 2.09655 -0.00002 0.00019 0.00000 0.00019 2.09673 A57 2.07944 0.00003 -0.00004 0.00000 -0.00004 2.07940 A58 2.10283 -0.00000 0.00005 0.00000 0.00005 2.10288 A59 2.10089 -0.00003 -0.00002 0.00000 -0.00002 2.10087 A60 2.09589 0.00001 0.00013 0.00000 0.00013 2.09602 A61 2.09740 -0.00001 -0.00015 0.00000 -0.00015 2.09725 A62 2.08988 -0.00000 0.00002 0.00000 0.00002 2.08990 A63 2.12681 -0.00006 -0.00016 0.00000 -0.00016 2.12665 A64 2.09230 0.00006 -0.00001 0.00000 -0.00001 2.09229 A65 2.06401 0.00000 0.00017 0.00000 0.00017 2.06418 A66 2.15506 0.00060 0.00020 0.00000 0.00020 2.15526 A67 2.06231 -0.00050 -0.00005 0.00000 -0.00005 2.06226 A68 2.06382 -0.00010 -0.00033 0.00000 -0.00033 2.06349 A69 2.10827 -0.00004 0.00021 0.00000 0.00021 2.10848 A70 2.10040 0.00014 -0.00037 0.00000 -0.00037 2.10003 A71 2.07449 -0.00009 0.00016 0.00000 0.00016 2.07465 A72 2.10065 0.00004 0.00002 0.00000 0.00002 2.10067 A73 2.08450 -0.00000 0.00001 0.00000 0.00001 2.08451 A74 2.09802 -0.00004 -0.00003 0.00000 -0.00003 2.09799 A75 2.08426 -0.00005 -0.00010 0.00000 -0.00010 2.08416 A76 2.09875 0.00004 -0.00005 0.00000 -0.00005 2.09870 A77 2.10014 0.00001 0.00015 0.00000 0.00015 2.10029 A78 2.09988 0.00004 0.00006 0.00000 0.00006 2.09994 A79 2.09730 -0.00003 0.00009 0.00000 0.00009 2.09739 A80 2.08599 -0.00000 -0.00016 0.00000 -0.00016 2.08583 A81 2.10915 0.00012 0.00011 0.00000 0.00011 2.10926 A82 2.07221 -0.00025 0.00023 0.00000 0.00023 2.07245 A83 2.10172 0.00013 -0.00036 0.00000 -0.00036 2.10136 A84 2.08417 -0.00055 -0.00303 0.00000 -0.00303 2.08114 A85 2.12770 0.00078 0.00293 0.00000 0.00293 2.13063 A86 2.07130 -0.00023 0.00009 0.00000 0.00009 2.07139 A87 2.10744 0.00012 0.00008 0.00000 0.00008 2.10753 A88 2.09457 -0.00010 0.00010 0.00000 0.00010 2.09467 A89 2.08116 -0.00002 -0.00019 0.00000 -0.00019 2.08097 A90 2.09626 0.00007 -0.00022 0.00000 -0.00022 2.09605 A91 2.08897 -0.00004 0.00029 0.00000 0.00029 2.08927 A92 2.09794 -0.00003 -0.00008 0.00000 -0.00008 2.09787 A93 2.08706 0.00001 0.00002 0.00000 0.00002 2.08707 A94 2.09787 -0.00005 0.00021 0.00000 0.00021 2.09808 A95 2.09825 0.00004 -0.00023 0.00000 -0.00023 2.09802 A96 2.09892 0.00005 0.00017 0.00000 0.00017 2.09909 A97 2.09626 0.00001 -0.00039 0.00000 -0.00039 2.09587 A98 2.08792 -0.00006 0.00021 0.00000 0.00021 2.08813 A99 2.10509 -0.00002 -0.00016 0.00000 -0.00016 2.10493 A100 2.08519 0.00008 -0.00012 0.00000 -0.00012 2.08507 A101 2.09262 -0.00006 0.00028 0.00000 0.00028 2.09289 D1 -0.06603 0.00001 0.00388 0.00000 0.00388 -0.06215 D2 -2.15793 0.00015 0.00622 0.00000 0.00622 -2.15171 D3 1.98145 0.00027 0.00598 0.00000 0.00598 1.98743 D4 -2.93604 -0.00025 0.00388 0.00000 0.00388 -2.93216 D5 1.25524 -0.00011 0.00623 0.00000 0.00623 1.26147 D6 -0.88856 0.00001 0.00598 0.00000 0.00598 -0.88258 D7 1.54716 -0.00050 0.00356 0.00000 0.00356 1.55072 D8 -0.54474 -0.00036 0.00591 0.00000 0.00591 -0.53884 D9 -2.68854 -0.00024 0.00566 0.00000 0.00566 -2.68288 D10 -1.19490 -0.00054 0.00007 0.00000 0.00007 -1.19483 D11 2.99639 -0.00039 0.00242 0.00000 0.00242 2.99880 D12 0.85258 -0.00028 0.00217 0.00000 0.00217 0.85475 D13 0.07030 -0.00001 -0.00415 0.00000 -0.00415 0.06615 D14 0.89748 -0.00035 -0.00372 0.00000 -0.00372 0.89376 D15 -1.86236 -0.00057 -0.00356 0.00000 -0.00356 -1.86593 D16 2.59995 -0.00042 -0.00370 0.00000 -0.00370 2.59625 D17 2.04550 -0.00033 -0.00965 0.00000 -0.00965 2.03584 D18 -0.91601 -0.00019 -0.00790 0.00000 -0.00790 -0.92392 D19 1.26116 -0.00002 -0.01024 0.00000 -0.01024 1.25092 D20 -1.70036 0.00011 -0.00848 0.00000 -0.00848 -1.70884 D21 -2.26624 0.00016 -0.01048 0.00000 -0.01048 -2.27673 D22 1.05543 0.00030 -0.00873 0.00000 -0.00873 1.04670 D23 -0.41692 -0.00003 -0.01118 0.00000 -0.01117 -0.42810 D24 2.90475 0.00011 -0.00942 0.00000 -0.00942 2.89533 D25 1.75287 0.00025 0.01037 0.00000 0.01037 1.76324 D26 -1.45784 0.00010 0.00729 0.00000 0.00728 -1.45056 D27 3.07238 0.00018 0.01079 0.00000 0.01079 3.08316 D28 -0.13833 0.00003 0.00770 0.00000 0.00770 -0.13063 D29 0.06978 0.00002 0.01081 0.00000 0.01081 0.08058 D30 -3.14093 -0.00013 0.00772 0.00000 0.00772 -3.13321 D31 -1.64672 0.00020 0.01317 0.00000 0.01318 -1.63354 D32 1.42576 0.00005 0.01009 0.00000 0.01009 1.43585 D33 -2.79366 0.00019 0.01310 0.00000 0.01309 -2.78057 D34 0.35380 0.00018 0.01550 0.00000 0.01550 0.36929 D35 2.43839 -0.00027 0.00978 0.00000 0.00978 2.44818 D36 -0.69733 -0.00029 0.01219 0.00000 0.01219 -0.68515 D37 -1.07422 -0.00003 0.01001 0.00000 0.01001 -1.06422 D38 2.07324 -0.00004 0.01241 0.00000 0.01241 2.08564 D39 0.72934 0.00007 0.00988 0.00000 0.00988 0.73922 D40 -2.40639 0.00005 0.01228 0.00000 0.01228 -2.39410 D41 -2.00706 -0.00015 -0.00578 0.00000 -0.00578 -2.01284 D42 2.11973 0.00006 -0.00471 0.00000 -0.00472 2.11501 D43 0.07952 0.00001 -0.00470 0.00000 -0.00470 0.07482 D44 0.03364 -0.00019 -0.00947 0.00000 -0.00947 0.02417 D45 -2.12275 0.00002 -0.00841 0.00000 -0.00841 -2.13116 D46 2.12023 -0.00003 -0.00839 0.00000 -0.00839 2.11184 D47 2.27560 -0.00019 -0.00836 0.00000 -0.00836 2.26723 D48 0.11920 0.00003 -0.00730 0.00000 -0.00730 0.11190 D49 -1.92100 -0.00002 -0.00729 0.00000 -0.00729 -1.92829 D50 -2.87740 -0.00004 -0.00386 0.00000 -0.00386 -2.88126 D51 1.25072 -0.00006 -0.00728 0.00000 -0.00728 1.24344 D52 -0.81036 0.00005 -0.00655 0.00000 -0.00655 -0.81691 D53 -0.58918 -0.00024 -0.00415 0.00000 -0.00415 -0.59333 D54 -2.74424 -0.00026 -0.00757 0.00000 -0.00757 -2.75181 D55 1.47786 -0.00015 -0.00685 0.00000 -0.00685 1.47102 D56 1.46213 -0.00013 -0.00505 0.00000 -0.00505 1.45708 D57 -0.69294 -0.00015 -0.00847 0.00000 -0.00847 -0.70140 D58 -2.75402 -0.00004 -0.00774 0.00000 -0.00774 -2.76176 D59 3.02698 0.00016 -0.00411 0.00000 -0.00411 3.02287 D60 0.97183 -0.00006 -0.00462 0.00000 -0.00462 0.96721 D61 -1.10993 -0.00005 -0.00419 0.00000 -0.00419 -1.11412 D62 0.74146 0.00040 -0.00338 0.00000 -0.00337 0.73808 D63 -1.31369 0.00018 -0.00389 0.00000 -0.00389 -1.31758 D64 2.88773 0.00019 -0.00346 0.00000 -0.00346 2.88428 D65 -1.33815 0.00020 -0.00333 0.00000 -0.00332 -1.34147 D66 2.88989 -0.00001 -0.00383 0.00000 -0.00383 2.88606 D67 0.80813 -0.00000 -0.00341 0.00000 -0.00341 0.80472 D68 -0.08540 0.00003 0.00500 0.00000 0.00499 -0.08041 D69 2.07549 -0.00003 0.00538 0.00000 0.00537 2.08086 D70 -2.23528 0.00007 0.00431 0.00000 0.00431 -2.23097 D71 0.21650 0.00010 0.00989 0.00000 0.00989 0.22639 D72 2.32130 0.00020 0.01243 0.00000 0.01243 2.33373 D73 -1.89033 0.00017 0.01342 0.00000 0.01342 -1.87691 D74 2.35147 0.00002 0.01369 0.00000 0.01369 2.36517 D75 -1.82691 0.00011 0.01623 0.00000 0.01624 -1.81068 D76 0.24465 0.00009 0.01723 0.00000 0.01723 0.26187 D77 -1.83612 0.00006 0.01318 0.00000 0.01318 -1.82294 D78 0.26868 0.00015 0.01572 0.00000 0.01572 0.28440 D79 2.34024 0.00013 0.01671 0.00000 0.01671 2.35695 D80 0.24112 0.00009 -0.01139 0.00000 -0.01140 0.22972 D81 2.38957 0.00002 -0.01078 0.00000 -0.01078 2.37878 D82 -1.80068 -0.00004 -0.01168 0.00000 -0.01169 -1.81236 D83 -1.85740 0.00001 -0.01331 0.00000 -0.01332 -1.87072 D84 0.29105 -0.00007 -0.01270 0.00000 -0.01270 0.27835 D85 2.38399 -0.00012 -0.01360 0.00000 -0.01360 2.37039 D86 2.35294 0.00022 -0.01417 0.00000 -0.01417 2.33877 D87 -1.78180 0.00014 -0.01356 0.00000 -0.01355 -1.79535 D88 0.31114 0.00009 -0.01445 0.00000 -0.01446 0.29669 D89 -0.61075 -0.00032 0.00887 0.00000 0.00887 -0.60188 D90 1.42810 -0.00011 0.00949 0.00000 0.00949 1.43758 D91 -2.73643 -0.00016 0.00858 0.00000 0.00858 -2.72785 D92 -2.75774 -0.00021 0.00805 0.00000 0.00804 -2.74970 D93 -0.71890 -0.00000 0.00866 0.00000 0.00866 -0.71024 D94 1.39976 -0.00005 0.00775 0.00000 0.00775 1.40751 D95 1.44040 -0.00010 0.00869 0.00000 0.00868 1.44909 D96 -2.80394 0.00010 0.00930 0.00000 0.00931 -2.79463 D97 -0.68528 0.00006 0.00839 0.00000 0.00840 -0.67688 D98 -2.98701 0.00013 0.00174 0.00000 0.00174 -2.98527 D99 0.14872 0.00012 0.00158 0.00000 0.00158 0.15030 D100 -0.02171 0.00000 0.00009 0.00000 0.00009 -0.02162 D101 3.11402 -0.00001 -0.00006 0.00000 -0.00006 3.11395 D102 3.00703 -0.00014 -0.00199 0.00000 -0.00198 3.00505 D103 -0.14719 -0.00017 -0.00179 0.00000 -0.00179 -0.14898 D104 0.03431 0.00002 -0.00023 0.00000 -0.00023 0.03409 D105 -3.11991 -0.00001 -0.00003 0.00000 -0.00003 -3.11993 D106 -0.00137 -0.00003 -0.00001 0.00000 -0.00001 -0.00138 D107 3.14055 -0.00002 0.00039 0.00000 0.00039 3.14094 D108 -3.13719 -0.00001 0.00014 0.00000 0.00014 -3.13705 D109 0.00473 -0.00000 0.00054 0.00000 0.00054 0.00527 D110 0.01298 0.00002 0.00006 0.00000 0.00006 0.01304 D111 -3.13711 0.00004 -0.00037 0.00000 -0.00037 -3.13748 D112 -3.12894 0.00001 -0.00034 0.00000 -0.00034 -3.12929 D113 0.00415 0.00003 -0.00077 0.00000 -0.00077 0.00338 D114 -0.00067 0.00000 -0.00019 0.00000 -0.00019 -0.00086 D115 3.13568 0.00001 -0.00009 0.00000 -0.00009 3.13560 D116 -3.13378 -0.00001 0.00024 0.00000 0.00024 -3.13354 D117 0.00258 -0.00001 0.00034 0.00000 0.00034 0.00292 D118 -0.02376 -0.00002 0.00028 0.00000 0.00028 -0.02348 D119 3.13026 -0.00000 0.00008 0.00000 0.00008 3.13035 D120 3.12304 -0.00003 0.00018 0.00000 0.00018 3.12322 D121 -0.00611 -0.00000 -0.00002 0.00000 -0.00002 -0.00613 D122 3.09873 -0.00012 -0.00224 0.00000 -0.00224 3.09649 D123 -0.03452 -0.00009 -0.00183 0.00000 -0.00183 -0.03635 D124 0.02631 0.00005 0.00084 0.00000 0.00084 0.02715 D125 -3.10695 0.00007 0.00125 0.00000 0.00125 -3.10569 D126 -3.10101 0.00007 0.00180 0.00000 0.00180 -3.09920 D127 0.02515 0.00004 0.00066 0.00000 0.00066 0.02581 D128 -0.02485 -0.00004 -0.00110 0.00000 -0.00110 -0.02595 D129 3.10131 -0.00007 -0.00224 0.00000 -0.00224 3.09906 D130 -0.00935 -0.00002 -0.00008 0.00000 -0.00008 -0.00943 D131 3.13738 -0.00001 0.00029 0.00000 0.00029 3.13767 D132 3.12403 -0.00004 -0.00049 0.00000 -0.00049 3.12354 D133 -0.01243 -0.00004 -0.00012 0.00000 -0.00012 -0.01254 D134 -0.00969 -0.00002 -0.00045 0.00000 -0.00045 -0.01014 D135 3.14074 0.00001 0.00005 0.00000 0.00005 3.14080 D136 3.12672 -0.00003 -0.00082 0.00000 -0.00082 3.12590 D137 -0.00603 0.00000 -0.00032 0.00000 -0.00032 -0.00635 D138 0.01115 0.00003 0.00019 0.00000 0.00019 0.01134 D139 -3.12460 0.00004 0.00063 0.00000 0.00063 -3.12397 D140 -3.13929 0.00000 -0.00032 0.00000 -0.00032 -3.13961 D141 0.00815 0.00001 0.00012 0.00000 0.00012 0.00827 D142 0.00639 0.00000 0.00060 0.00000 0.00060 0.00699 D143 -3.11951 0.00004 0.00176 0.00000 0.00176 -3.11775 D144 -3.14101 -0.00000 0.00017 0.00000 0.00017 -3.14084 D145 0.01628 0.00003 0.00133 0.00000 0.00133 0.01760 D146 -3.12490 -0.00002 0.00291 0.00000 0.00291 -3.12199 D147 0.01150 -0.00009 0.00272 0.00000 0.00273 0.01423 D148 0.01101 0.00000 0.00060 0.00000 0.00060 0.01161 D149 -3.13577 -0.00007 0.00042 0.00000 0.00042 -3.13535 D150 -3.13689 0.00001 -0.00264 0.00000 -0.00264 -3.13953 D151 0.03062 0.00002 -0.00263 0.00000 -0.00263 0.02799 D152 0.01053 0.00000 -0.00024 0.00000 -0.00024 0.01029 D153 -3.10515 0.00001 -0.00023 0.00000 -0.00023 -3.10538 D154 -0.02241 -0.00001 -0.00045 0.00000 -0.00045 -0.02286 D155 3.12185 -0.00002 -0.00081 0.00000 -0.00081 3.12104 D156 3.12433 0.00006 -0.00027 0.00000 -0.00027 3.12406 D157 -0.01460 0.00006 -0.00063 0.00000 -0.00063 -0.01523 D158 0.01208 0.00001 -0.00007 0.00000 -0.00007 0.01201 D159 -3.13446 0.00001 -0.00037 0.00000 -0.00037 -3.13483 D160 -3.13219 0.00002 0.00029 0.00000 0.00029 -3.13190 D161 0.00446 0.00002 -0.00001 0.00000 -0.00001 0.00445 D162 0.00934 -0.00001 0.00043 0.00000 0.00043 0.00977 D163 3.13677 -0.00000 0.00044 0.00000 0.00044 3.13721 D164 -3.12731 -0.00001 0.00073 0.00000 0.00073 -3.12658 D165 0.00012 0.00000 0.00074 0.00000 0.00074 0.00086 D166 -0.02079 0.00000 -0.00027 0.00000 -0.00027 -0.02106 D167 3.09478 -0.00000 -0.00029 0.00000 -0.00029 3.09449 D168 3.13490 -0.00001 -0.00028 0.00000 -0.00028 3.13462 D169 -0.03272 -0.00001 -0.00029 0.00000 -0.00029 -0.03301 Item Value Threshold Converged? Maximum Force 0.001206 0.000450 NO RMS Force 0.000181 0.000300 YES Maximum Displacement 0.048864 0.001800 NO RMS Displacement 0.011548 0.001200 NO Predicted change in Energy=-1.078544D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C24H25OP Framework group C1[X(C24H25OP)] Deg. of freedom 147 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 -0.000525 0.020316 -0.236621 2 6 0 -0.915197 -0.213071 -1.899279 3 6 0 -2.229435 0.209486 -1.259080 4 6 0 -3.357235 -0.841559 -1.174584 5 6 0 -4.649825 -0.047123 -0.850671 6 6 0 -4.298305 1.450900 -1.087836 7 6 0 -2.960445 1.428256 -1.847752 8 1 0 -3.130094 1.263771 -2.921313 9 1 0 -2.376236 2.348564 -1.738833 10 1 0 -5.084422 1.989312 -1.627763 11 1 0 -4.153915 1.954094 -0.126068 12 1 0 -5.474770 -0.369656 -1.495704 13 1 0 -4.970899 -0.212844 0.182789 14 1 0 -3.129419 -1.617491 -0.438574 15 1 0 -3.453144 -1.337615 -2.149371 16 8 0 -1.697869 0.541403 0.042156 17 1 0 -0.860875 -1.236714 -2.283077 18 1 0 -0.538683 0.464691 -2.672647 19 6 0 1.723607 -0.119286 -1.108229 20 6 0 2.654044 0.929747 -1.139140 21 6 0 3.806999 0.863553 -1.929183 22 6 0 4.061822 -0.259797 -2.711721 23 6 0 3.143795 -1.312643 -2.709760 24 6 0 1.990196 -1.232780 -1.930969 25 1 0 1.290665 -2.064702 -1.959977 26 1 0 3.323424 -2.195396 -3.318963 27 1 0 4.959007 -0.314088 -3.322960 28 1 0 4.505025 1.697411 -1.927398 29 1 0 2.486561 1.822184 -0.546009 30 6 0 -0.023223 -1.523713 0.795751 31 6 0 1.064792 -2.405577 0.894570 32 6 0 1.006043 -3.522795 1.729603 33 6 0 -0.135302 -3.774975 2.490352 34 6 0 -1.214577 -2.893868 2.419221 35 6 0 -1.158543 -1.777659 1.584374 36 1 0 -1.987066 -1.080544 1.544668 37 1 0 -2.103780 -3.069613 3.019237 38 1 0 -0.179344 -4.645813 3.139352 39 1 0 1.860096 -4.192850 1.786246 40 1 0 1.969486 -2.223634 0.327324 41 6 0 0.530514 1.373388 0.952102 42 6 0 1.568689 1.118672 1.860844 43 6 0 1.972798 2.093112 2.773560 44 6 0 1.362243 3.348867 2.773293 45 6 0 0.337693 3.616194 1.865228 46 6 0 -0.083794 2.631024 0.969203 47 1 0 -0.909158 2.830158 0.296254 48 1 0 -0.146141 4.589738 1.860593 49 1 0 1.679962 4.111678 3.479502 50 1 0 2.766050 1.870940 3.482860 51 1 0 2.064357 0.152336 1.862511 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2137728 0.1701527 0.1590695 Standard basis: 6-31G(d) (6D, 7F) There are 444 symmetry adapted cartesian basis functions of A symmetry. There are 444 symmetry adapted basis functions of A symmetry. 444 basis functions, 852 primitive gaussians, 444 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2521.8717402916 Hartrees. NAtoms= 51 NActive= 51 NUniq= 51 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= 444 RedAO= T EigKep= 4.81D-04 NBF= 444 NBsUse= 444 1.00D-06 EigRej= -1.00D+00 NBFU= 444 Initial guess from the checkpoint file: "/scratch/webmo-5066/610391/Gau-1195.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999989 -0.004487 -0.001021 -0.000134 Ang= -0.53 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1346.14199805 A.U. after 10 cycles NFock= 10 Conv=0.68D-08 -V/T= 2.0083 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 -0.001135936 0.001036169 0.000056202 2 6 0.000125399 0.001010269 -0.000585176 3 6 0.001291706 -0.000280314 -0.000921359 4 6 -0.001080591 0.000013899 0.000769756 5 6 0.000291364 0.000075371 0.000033399 6 6 -0.000241283 0.000156518 -0.000900444 7 6 -0.000521132 -0.000317793 0.000964984 8 1 -0.000039000 0.000056667 0.000078610 9 1 -0.000040127 0.000038585 0.000103211 10 1 0.000040532 0.000055006 -0.000144754 11 1 0.000159328 0.000081156 0.000087666 12 1 0.000128620 -0.000346817 -0.000272608 13 1 0.000260476 0.000082844 0.000287145 14 1 -0.000177493 0.000208785 0.000303265 15 1 0.000041233 0.000042920 -0.000170616 16 8 0.000988183 -0.001450280 0.000386347 17 1 -0.000185912 0.000173380 -0.000162723 18 1 0.000064055 0.000031811 0.000018267 19 6 -0.000245399 -0.001187001 -0.000058106 20 6 0.000098459 0.000443550 -0.000037273 21 6 0.000201204 0.000122435 -0.000090549 22 6 -0.000158372 0.000012621 0.000146268 23 6 -0.000184505 0.000103017 0.000093811 24 6 0.000322664 0.000082650 0.000224056 25 1 -0.000038353 -0.000094569 -0.000006738 26 1 0.000017897 0.000003412 -0.000035134 27 1 -0.000005455 -0.000064754 -0.000052281 28 1 -0.000030227 -0.000000091 0.000078140 29 1 0.000011931 -0.000167492 -0.000009403 30 6 0.000302042 -0.000286429 0.000049361 31 6 -0.000029426 0.000458668 -0.000239680 32 6 -0.000060103 -0.000263891 -0.000170641 33 6 -0.000212800 -0.000084758 -0.000062868 34 6 0.000131955 0.000041966 0.000026020 35 6 0.000141540 -0.000178480 0.000069850 36 1 -0.000169366 0.000184079 -0.000065088 37 1 -0.000040311 0.000020843 -0.000017417 38 1 0.000022429 0.000000740 0.000008610 39 1 0.000033812 -0.000016285 0.000032616 40 1 0.000040553 -0.000240329 -0.000019807 41 6 -0.000758259 0.000100546 0.000654259 42 6 0.000039447 0.000241337 -0.000457190 43 6 -0.000212907 -0.000160178 0.000079450 44 6 0.000288421 0.000111781 0.000125442 45 6 0.000147279 0.000091167 -0.000376076 46 6 0.000439924 0.000257232 0.000200571 47 1 0.000015072 -0.000013383 -0.000122162 48 1 -0.000048167 -0.000033871 0.000069687 49 1 -0.000075759 0.000003235 -0.000020165 50 1 -0.000017221 0.000017483 0.000044811 51 1 0.000062580 -0.000173424 0.000006454 ------------------------------------------------------------------- Cartesian Forces: Max 0.001450280 RMS 0.000354751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001217255 RMS 0.000174579 Search for a local minimum. Step number 31 out of a maximum of 306 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 27 29 30 31 DE= -1.01D-05 DEPred=-1.08D-05 R= 9.38D-01 TightC=F SS= 1.41D+00 RLast= 9.12D-02 DXNew= 3.5676D+00 2.7361D-01 Trust test= 9.38D-01 RLast= 9.12D-02 DXMaxT set to 2.12D+00 ITU= 1 1 1 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00001 0.00135 0.00289 0.00551 0.00789 Eigenvalues --- 0.00973 0.01383 0.01763 0.01941 0.02063 Eigenvalues --- 0.02148 0.02197 0.02625 0.02796 0.02809 Eigenvalues --- 0.02844 0.02852 0.02853 0.02854 0.02855 Eigenvalues --- 0.02856 0.02856 0.02856 0.02856 0.02857 Eigenvalues --- 0.02857 0.02858 0.02858 0.02859 0.02861 Eigenvalues --- 0.02871 0.02884 0.02897 0.02947 0.02997 Eigenvalues --- 0.03046 0.03567 0.03732 0.04057 0.04219 Eigenvalues --- 0.04520 0.04690 0.04922 0.04974 0.05278 Eigenvalues --- 0.05462 0.05552 0.05662 0.06087 0.06190 Eigenvalues --- 0.06935 0.07066 0.07222 0.07284 0.07722 Eigenvalues --- 0.08766 0.09259 0.10407 0.11280 0.11841 Eigenvalues --- 0.12469 0.13549 0.14886 0.15937 0.15991 Eigenvalues --- 0.15993 0.15997 0.16000 0.16000 0.16001 Eigenvalues --- 0.16006 0.16013 0.16042 0.16062 0.16078 Eigenvalues --- 0.16155 0.16190 0.16329 0.19843 0.19859 Eigenvalues --- 0.20082 0.21728 0.21980 0.21990 0.22008 Eigenvalues --- 0.22017 0.22023 0.22123 0.22536 0.23012 Eigenvalues --- 0.23456 0.23969 0.24595 0.25671 0.26840 Eigenvalues --- 0.27165 0.28246 0.28403 0.28848 0.29410 Eigenvalues --- 0.30419 0.31214 0.31929 0.31953 0.31984 Eigenvalues --- 0.32021 0.32025 0.32109 0.32159 0.32268 Eigenvalues --- 0.32325 0.32413 0.32757 0.33239 0.33243 Eigenvalues --- 0.33243 0.33247 0.33251 0.33254 0.33259 Eigenvalues --- 0.33268 0.33278 0.33451 0.33660 0.33708 Eigenvalues --- 0.34128 0.34483 0.39967 0.44677 0.50480 Eigenvalues --- 0.50527 0.50652 0.51132 0.51432 0.52285 Eigenvalues --- 0.55943 0.55991 0.56437 0.56681 0.56730 Eigenvalues --- 0.56759 0.56781 0.56790 0.56822 0.57231 Eigenvalues --- 0.57529 0.57553 Eigenvalue 1 is 8.97D-06 Eigenvector: D78 D79 D75 D76 D77 1 -0.22093 -0.21865 -0.21292 -0.21063 -0.20069 D72 D73 D74 D71 D88 1 -0.19748 -0.19519 -0.19267 -0.17724 0.17345 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-9.64518944D-04. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: -2.00000 0.00000 1.23035 1.76965 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.14009411 RMS(Int)= 0.03190653 Iteration 2 RMS(Cart)= 0.03348765 RMS(Int)= 0.00144647 Iteration 3 RMS(Cart)= 0.00155139 RMS(Int)= 0.00058451 Iteration 4 RMS(Cart)= 0.00000200 RMS(Int)= 0.00058450 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058450 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.61305 -0.00058 0.01891 0.00526 0.02303 3.63608 R2 3.39637 0.00122 -0.01744 -0.00681 -0.02518 3.37119 R3 3.66033 -0.00045 -0.02485 0.00700 -0.01785 3.64248 R4 3.51018 0.00039 -0.00057 -0.00322 -0.00378 3.50640 R5 3.54840 -0.00006 0.01433 -0.00075 0.01358 3.56198 R6 2.87563 0.00048 0.00031 0.00006 0.00167 2.87730 R7 2.06845 -0.00001 -0.00081 -0.00024 -0.00106 2.06739 R8 2.06942 0.00003 0.00039 0.00032 0.00072 2.07014 R9 2.91763 0.00015 0.03096 -0.01304 0.01851 2.93615 R10 2.90693 -0.00027 -0.00342 0.00178 -0.00082 2.90611 R11 2.72930 0.00018 -0.00052 0.00525 0.00602 2.73531 R12 2.93172 0.00064 0.00169 0.00718 0.00841 2.94013 R13 2.06636 -0.00026 -0.00141 -0.00013 -0.00155 2.06482 R14 2.07481 -0.00016 -0.00451 0.00140 -0.00311 2.07170 R15 2.94208 0.00014 -0.02369 0.00486 -0.01966 2.92242 R16 2.07063 -0.00015 0.00340 -0.00132 0.00208 2.07271 R17 2.06888 -0.00010 0.00039 -0.00016 0.00023 2.06910 R18 2.90788 -0.00025 -0.01173 0.00247 -0.00937 2.89851 R19 2.06956 -0.00007 0.00051 -0.00003 0.00048 2.07004 R20 2.06927 0.00001 0.00372 -0.00160 0.00211 2.07138 R21 2.07730 0.00010 0.00104 0.00038 0.00142 2.07872 R22 2.07020 -0.00003 -0.00111 0.00085 -0.00026 2.06994 R23 2.65043 0.00025 0.00379 -0.00205 0.00177 2.65220 R24 2.66434 -0.00004 -0.00225 0.00099 -0.00124 2.66310 R25 2.64417 0.00005 -0.00244 0.00059 -0.00184 2.64232 R26 2.04955 -0.00003 -0.00280 0.00092 -0.00188 2.04766 R27 2.63155 0.00025 0.00197 -0.00117 0.00078 2.63233 R28 2.05499 -0.00004 -0.00077 0.00044 -0.00033 2.05466 R29 2.63971 0.00004 -0.00192 0.00061 -0.00134 2.63838 R30 2.05407 -0.00003 -0.00043 0.00025 -0.00018 2.05390 R31 2.63458 0.00019 0.00131 -0.00090 0.00042 2.63500 R32 2.05507 -0.00003 -0.00061 0.00031 -0.00030 2.05477 R33 2.05475 0.00008 -0.00124 -0.00002 -0.00125 2.05350 R34 2.65318 0.00025 -0.00352 0.00037 -0.00314 2.65004 R35 2.65597 -0.00004 -0.00140 0.00058 -0.00081 2.65515 R36 2.63812 0.00034 0.00280 -0.00134 0.00146 2.63959 R37 2.04697 -0.00021 0.00086 -0.00017 0.00069 2.04766 R38 2.63548 -0.00004 -0.00106 0.00033 -0.00074 2.63473 R39 2.05415 -0.00004 -0.00054 0.00038 -0.00015 2.05400 R40 2.63632 0.00014 0.00247 -0.00107 0.00140 2.63771 R41 2.05407 -0.00001 -0.00027 0.00015 -0.00012 2.05395 R42 2.63617 0.00003 -0.00198 0.00084 -0.00114 2.63503 R43 2.05415 -0.00004 -0.00057 0.00036 -0.00021 2.05394 R44 2.04754 -0.00015 0.00012 0.00102 0.00114 2.04868 R45 2.65135 0.00028 -0.00043 -0.00151 -0.00194 2.64941 R46 2.64515 0.00065 0.00547 -0.00211 0.00336 2.64852 R47 2.63607 -0.00014 -0.00044 0.00175 0.00131 2.63739 R48 2.05233 0.00002 0.00141 -0.00032 0.00109 2.05342 R49 2.63865 0.00020 0.00068 -0.00158 -0.00091 2.63775 R50 2.05426 -0.00004 -0.00017 0.00022 0.00005 2.05431 R51 2.63598 -0.00011 -0.00024 0.00141 0.00117 2.63715 R52 2.05412 -0.00002 -0.00031 0.00018 -0.00014 2.05399 R53 2.63958 0.00025 0.00037 -0.00187 -0.00151 2.63808 R54 2.05442 -0.00005 -0.00035 0.00039 0.00004 2.05446 R55 2.04732 -0.00011 0.00221 -0.00032 0.00189 2.04921 A1 1.28542 0.00009 -0.00593 0.00329 -0.00122 1.28420 A2 1.59652 -0.00013 0.01398 0.00195 0.01732 1.61384 A3 1.95628 0.00053 -0.06006 0.00208 -0.05779 1.89849 A4 2.45558 -0.00043 0.07823 -0.00558 0.07157 2.52716 A5 2.76882 0.00012 -0.05255 0.00436 -0.04916 2.71965 A6 1.71454 -0.00020 0.03950 -0.00227 0.03736 1.75190 A7 1.53075 -0.00010 -0.02855 0.00473 -0.02299 1.50776 A8 1.77324 0.00010 0.02131 -0.00031 0.02140 1.79464 A9 1.65597 0.00009 0.01404 -0.01162 -0.00002 1.65595 A10 1.82409 -0.00011 -0.03354 0.00708 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0.00008 0.01312 D111 -3.13748 0.00004 0.00661 -0.00593 0.00069 -3.13679 D112 -3.12929 0.00003 0.00676 -0.00471 0.00205 -3.12724 D113 0.00338 0.00005 0.00919 -0.00653 0.00265 0.00603 D114 -0.00086 -0.00000 0.00163 0.00134 0.00298 0.00211 D115 3.13560 0.00000 -0.00151 0.00189 0.00037 3.13596 D116 -3.13354 -0.00002 -0.00080 0.00317 0.00238 -3.13116 D117 0.00292 -0.00002 -0.00394 0.00372 -0.00023 0.00268 D118 -0.02348 -0.00003 -0.00823 0.00457 -0.00368 -0.02716 D119 3.13035 -0.00001 -0.01176 0.00651 -0.00528 3.12506 D120 3.12322 -0.00004 -0.00510 0.00402 -0.00109 3.12214 D121 -0.00613 -0.00002 -0.00864 0.00596 -0.00269 -0.00882 D122 3.09649 -0.00007 0.02863 -0.00184 0.02690 3.12339 D123 -0.03635 -0.00008 0.02811 0.00115 0.02935 -0.00700 D124 0.02715 0.00003 -0.00769 0.00416 -0.00355 0.02360 D125 -3.10569 0.00003 -0.00821 0.00714 -0.00110 -3.10679 D126 -3.09920 0.00004 -0.02453 0.00271 -0.02174 -3.12094 D127 0.02581 0.00002 -0.01618 0.00268 -0.01343 0.01238 D128 -0.02595 -0.00003 0.01038 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-0.00003 -0.03638 0.01179 -0.02464 3.13655 D147 0.01423 -0.00009 -0.03964 0.01651 -0.02317 -0.00894 D148 0.01161 -0.00003 -0.00567 0.00476 -0.00091 0.01071 D149 -3.13535 -0.00009 -0.00892 0.00948 0.00057 -3.13478 D150 -3.13953 0.00002 0.03087 -0.01005 0.02077 -3.11876 D151 0.02799 0.00003 0.03087 -0.01212 0.01871 0.04670 D152 0.01029 0.00002 -0.00067 -0.00274 -0.00340 0.00689 D153 -3.10538 0.00003 -0.00067 -0.00481 -0.00546 -3.11084 D154 -0.02286 0.00001 0.00595 -0.00238 0.00356 -0.01930 D155 3.12104 0.00001 0.00763 -0.00311 0.00452 3.12556 D156 3.12406 0.00007 0.00918 -0.00707 0.00209 3.12615 D157 -0.01523 0.00007 0.01086 -0.00780 0.00306 -0.01217 D158 0.01201 0.00002 0.00014 -0.00206 -0.00192 0.01009 D159 -3.13483 0.00002 0.00194 -0.00176 0.00018 -3.13465 D160 -3.13190 0.00002 -0.00155 -0.00133 -0.00289 -3.13479 D161 0.00445 0.00002 0.00024 -0.00103 -0.00079 0.00366 D162 0.00977 -0.00002 -0.00646 0.00408 -0.00238 0.00739 D163 3.13721 -0.00001 -0.00333 0.00189 -0.00145 3.13576 D164 -3.12658 -0.00002 -0.00825 0.00376 -0.00448 -3.13106 D165 0.00086 -0.00001 -0.00511 0.00157 -0.00354 -0.00269 D166 -0.02106 0.00000 0.00674 -0.00166 0.00507 -0.01599 D167 3.09449 0.00000 0.00682 0.00039 0.00719 3.10167 D168 3.13462 -0.00001 0.00358 0.00055 0.00413 3.13875 D169 -0.03301 -0.00001 0.00366 0.00259 0.00624 -0.02677 Item Value Threshold Converged? Maximum Force 0.001217 0.000450 NO RMS Force 0.000175 0.000300 YES Maximum Displacement 0.811380 0.001800 NO RMS Displacement 0.149658 0.001200 NO Predicted change in Energy=-1.270495D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C24H25OP Framework group C1[X(C24H25OP)] Deg. of freedom 147 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 0.003058 0.016551 -0.244953 2 6 0 -0.990099 -0.336437 -1.854710 3 6 0 -2.253117 0.215613 -1.207916 4 6 0 -3.421845 -0.771066 -0.934679 5 6 0 -4.723620 0.080937 -0.946344 6 6 0 -4.257595 1.544926 -1.122846 7 6 0 -2.943423 1.402346 -1.900818 8 1 0 -3.149611 1.143188 -2.949793 9 1 0 -2.314414 2.299063 -1.892383 10 1 0 -5.000371 2.172024 -1.627795 11 1 0 -4.045972 1.995324 -0.146191 12 1 0 -5.355827 -0.211316 -1.793657 13 1 0 -5.323969 -0.059635 -0.041538 14 1 0 -3.263637 -1.279128 0.019646 15 1 0 -3.456023 -1.546301 -1.709087 16 8 0 -1.635994 0.668922 0.020427 17 1 0 -1.009321 -1.385933 -2.163024 18 1 0 -0.620436 0.263731 -2.693281 19 6 0 1.695228 -0.173167 -1.148221 20 6 0 2.706288 0.799599 -1.112841 21 6 0 3.860256 0.682353 -1.893695 22 6 0 4.037709 -0.416864 -2.730714 23 6 0 3.041297 -1.392902 -2.792353 24 6 0 1.884932 -1.260412 -2.024522 25 1 0 1.122338 -2.030051 -2.107869 26 1 0 3.159782 -2.255319 -3.443890 27 1 0 4.936699 -0.510288 -3.334360 28 1 0 4.620388 1.458175 -1.843945 29 1 0 2.600807 1.669236 -0.475075 30 6 0 -0.057642 -1.489872 0.836667 31 6 0 0.905281 -2.509055 0.812053 32 6 0 0.804775 -3.604786 1.672487 33 6 0 -0.250100 -3.693724 2.579811 34 6 0 -1.202792 -2.674711 2.627754 35 6 0 -1.107729 -1.582968 1.765540 36 1 0 -1.841830 -0.786327 1.807562 37 1 0 -2.022258 -2.726510 3.339891 38 1 0 -0.326169 -4.546843 3.248961 39 1 0 1.559677 -4.385821 1.633485 40 1 0 1.745870 -2.452620 0.130611 41 6 0 0.599933 1.361779 0.932763 42 6 0 1.558873 1.065371 1.911640 43 6 0 2.015284 2.051819 2.787104 44 6 0 1.535822 3.358527 2.682277 45 6 0 0.589082 3.667355 1.704637 46 6 0 0.118100 2.674840 0.843279 47 1 0 -0.644745 2.915119 0.110993 48 1 0 0.204807 4.680621 1.617612 49 1 0 1.895367 4.129032 3.359368 50 1 0 2.748161 1.797352 3.548621 51 1 0 1.953379 0.056571 1.997905 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2131327 0.1690728 0.1595537 Standard basis: 6-31G(d) (6D, 7F) There are 444 symmetry adapted cartesian basis functions of A symmetry. There are 444 symmetry adapted basis functions of A symmetry. 444 basis functions, 852 primitive gaussians, 444 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2520.6990831500 Hartrees. NAtoms= 51 NActive= 51 NUniq= 51 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= 444 RedAO= T EigKep= 4.75D-04 NBF= 444 NBsUse= 444 1.00D-06 EigRej= -1.00D+00 NBFU= 444 Initial guess from the checkpoint file: "/scratch/webmo-5066/610391/Gau-1195.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999739 0.012251 -0.005355 0.018548 Ang= 2.62 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1346.14090783 A.U. after 14 cycles NFock= 14 Conv=0.85D-08 -V/T= 2.0083 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 0.000228239 -0.000422574 0.000225707 2 6 0.000460016 0.001281640 -0.000199926 3 6 -0.000378616 -0.000399014 -0.000473087 4 6 0.000034662 -0.000054913 -0.000426610 5 6 0.000085413 -0.000094977 0.000719891 6 6 -0.000152755 -0.000030643 -0.000244041 7 6 0.000097001 0.000016757 0.000299158 8 1 0.000073334 -0.000003642 -0.000010308 9 1 0.000057297 0.000032792 -0.000008874 10 1 -0.000029349 -0.000072464 0.000080610 11 1 -0.000056102 0.000015680 -0.000029111 12 1 0.000109749 -0.000233790 0.000021412 13 1 0.000177933 0.000245496 -0.000136214 14 1 -0.000396839 0.000026737 0.000441608 15 1 0.000212928 0.000175718 0.000104990 16 8 0.000340594 -0.001191831 0.000343264 17 1 0.000011805 -0.000246626 -0.000278255 18 1 -0.000221869 -0.000147669 0.000204584 19 6 -0.000072307 0.000173503 -0.000658016 20 6 0.000161798 -0.000557286 0.000248069 21 6 -0.000365842 0.000429767 0.000032580 22 6 0.000047939 0.000297470 -0.000273106 23 6 0.000037268 -0.000266406 0.000214556 24 6 -0.000355530 -0.000042410 0.000217847 25 1 -0.000053995 0.000102881 -0.000060962 26 1 -0.000032337 0.000005076 -0.000012438 27 1 -0.000030829 -0.000009340 0.000004413 28 1 -0.000024535 0.000026604 -0.000022288 29 1 0.000212305 -0.000025948 -0.000016969 30 6 0.000182765 0.000193992 0.000700350 31 6 -0.000330351 0.000167759 -0.000355058 32 6 -0.000082790 -0.000048121 -0.000127630 33 6 -0.000001674 -0.000203732 0.000001408 34 6 -0.000005490 -0.000045990 -0.000087099 35 6 0.000206384 -0.000045258 -0.000059565 36 1 0.000012685 0.000198928 -0.000059069 37 1 0.000023009 -0.000011445 -0.000005590 38 1 -0.000000224 -0.000009198 -0.000030053 39 1 -0.000014841 -0.000026691 -0.000015635 40 1 0.000180324 -0.000244127 -0.000126381 41 6 0.000138133 0.001153953 0.000781533 42 6 -0.000730541 -0.000095759 -0.000270534 43 6 -0.000206400 -0.000113417 -0.000015589 44 6 0.000180279 0.000159176 0.000149360 45 6 0.000241317 0.000077488 -0.000564953 46 6 -0.000134886 -0.000056892 0.000311836 47 1 -0.000065644 -0.000060684 -0.000478316 48 1 -0.000027165 0.000065720 -0.000084451 49 1 0.000049026 -0.000030370 -0.000033116 50 1 0.000083954 -0.000014322 -0.000051996 51 1 0.000124751 -0.000041595 0.000112066 ------------------------------------------------------------------- Cartesian Forces: Max 0.001281640 RMS 0.000285625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001926178 RMS 0.000246672 Search for a local minimum. Step number 32 out of a maximum of 306 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 20 21 22 31 32 DE= 1.09D-03 DEPred=-1.27D-03 R=-8.58D-01 Trust test=-8.58D-01 RLast= 1.76D+00 DXMaxT set to 1.06D+00 ITU= -1 1 1 1 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00001 0.00156 0.00347 0.00668 0.00810 Eigenvalues --- 0.01061 0.01493 0.01767 0.01913 0.01963 Eigenvalues --- 0.02103 0.02225 0.02620 0.02780 0.02822 Eigenvalues --- 0.02846 0.02850 0.02853 0.02854 0.02855 Eigenvalues --- 0.02856 0.02856 0.02856 0.02856 0.02857 Eigenvalues --- 0.02857 0.02858 0.02858 0.02859 0.02865 Eigenvalues --- 0.02873 0.02878 0.02928 0.02976 0.02993 Eigenvalues --- 0.03069 0.03540 0.03734 0.04128 0.04340 Eigenvalues --- 0.04638 0.04752 0.04899 0.05034 0.05279 Eigenvalues --- 0.05416 0.05556 0.05700 0.06123 0.06566 Eigenvalues --- 0.06828 0.06892 0.07202 0.07389 0.08114 Eigenvalues --- 0.08821 0.09176 0.10723 0.11189 0.11871 Eigenvalues --- 0.12470 0.13914 0.15145 0.15931 0.15988 Eigenvalues --- 0.15994 0.15999 0.16000 0.16001 0.16004 Eigenvalues --- 0.16005 0.16030 0.16057 0.16061 0.16075 Eigenvalues --- 0.16162 0.16169 0.16309 0.19727 0.20249 Eigenvalues --- 0.20788 0.21804 0.21979 0.22001 0.22014 Eigenvalues --- 0.22024 0.22058 0.22116 0.22655 0.23436 Eigenvalues --- 0.23482 0.23995 0.24449 0.26014 0.26719 Eigenvalues --- 0.27005 0.27992 0.28657 0.29004 0.29885 Eigenvalues --- 0.30143 0.30881 0.31922 0.31953 0.31978 Eigenvalues --- 0.31982 0.32062 0.32107 0.32167 0.32295 Eigenvalues --- 0.32347 0.32722 0.32908 0.33177 0.33239 Eigenvalues --- 0.33244 0.33247 0.33252 0.33256 0.33262 Eigenvalues --- 0.33265 0.33271 0.33521 0.33650 0.33735 Eigenvalues --- 0.34337 0.34567 0.40336 0.50064 0.50470 Eigenvalues --- 0.50592 0.50705 0.51198 0.51693 0.54936 Eigenvalues --- 0.55942 0.56052 0.56675 0.56689 0.56722 Eigenvalues --- 0.56762 0.56781 0.56797 0.56870 0.57173 Eigenvalues --- 0.57420 1.24464 Eigenvalue 1 is 1.11D-05 Eigenvector: D78 D75 D79 D76 D72 1 0.21623 0.21513 0.21267 0.21157 0.19171 D77 D74 D73 D85 D88 1 0.19166 0.19056 0.18814 -0.17610 -0.17578 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-6.53729496D-04. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 3 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=F Rises=T En-DIIS coefs: 1.00000 0.00000 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.08715326 RMS(Int)= 0.00313485 Iteration 2 RMS(Cart)= 0.00524595 RMS(Int)= 0.00054147 Iteration 3 RMS(Cart)= 0.00001367 RMS(Int)= 0.00054141 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00054141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.63608 -0.00005 0.00000 -0.01684 -0.01827 3.61781 R2 3.37119 0.00079 0.00000 0.02118 0.01993 3.39112 R3 3.64248 0.00050 0.00000 0.01510 0.01510 3.65758 R4 3.50640 0.00006 0.00000 0.00297 0.00297 3.50937 R5 3.56198 0.00031 0.00000 -0.01049 -0.01049 3.55149 R6 2.87730 -0.00000 0.00000 -0.00295 -0.00125 2.87605 R7 2.06739 0.00002 0.00000 0.00121 0.00121 2.06860 R8 2.07014 -0.00005 0.00000 -0.00042 -0.00042 2.06971 R9 2.93615 0.00022 0.00000 -0.01118 -0.01133 2.92482 R10 2.90611 0.00026 0.00000 -0.00038 -0.00014 2.90597 R11 2.73531 0.00010 0.00000 -0.00900 -0.00733 2.72798 R12 2.94013 0.00037 0.00000 -0.00370 -0.00402 2.93610 R13 2.06482 -0.00029 0.00000 0.00187 0.00187 2.06669 R14 2.07170 -0.00011 0.00000 0.00187 0.00187 2.07357 R15 2.92242 -0.00007 0.00000 0.00976 0.00973 2.93215 R16 2.07271 0.00003 0.00000 -0.00073 -0.00073 2.07198 R17 2.06910 -0.00005 0.00000 0.00008 0.00008 2.06919 R18 2.89851 -0.00006 0.00000 0.00353 0.00380 2.90231 R19 2.07004 0.00001 0.00000 -0.00001 -0.00001 2.07003 R20 2.07138 -0.00000 0.00000 -0.00096 -0.00096 2.07042 R21 2.07872 -0.00004 0.00000 -0.00068 -0.00068 2.07804 R22 2.06994 0.00004 0.00000 0.00048 0.00048 2.07042 R23 2.65220 -0.00023 0.00000 -0.00155 -0.00154 2.65066 R24 2.66310 0.00043 0.00000 0.00114 0.00115 2.66426 R25 2.64232 0.00053 0.00000 0.00168 0.00168 2.64400 R26 2.04766 0.00017 0.00000 0.00137 0.00137 2.04904 R27 2.63233 -0.00007 0.00000 -0.00074 -0.00076 2.63158 R28 2.05466 0.00003 0.00000 0.00045 0.00045 2.05511 R29 2.63838 0.00037 0.00000 0.00130 0.00128 2.63966 R30 2.05390 0.00002 0.00000 0.00031 0.00031 2.05420 R31 2.63500 0.00006 0.00000 -0.00035 -0.00035 2.63465 R32 2.05477 0.00002 0.00000 0.00045 0.00045 2.05522 R33 2.05350 -0.00012 0.00000 0.00136 0.00136 2.05486 R34 2.65004 0.00042 0.00000 0.00228 0.00229 2.65233 R35 2.65515 0.00011 0.00000 0.00142 0.00143 2.65658 R36 2.63959 0.00028 0.00000 -0.00118 -0.00118 2.63840 R37 2.04766 -0.00031 0.00000 -0.00038 -0.00038 2.04728 R38 2.63473 0.00015 0.00000 0.00076 0.00075 2.63549 R39 2.05400 0.00002 0.00000 0.00038 0.00038 2.05437 R40 2.63771 0.00006 0.00000 -0.00096 -0.00097 2.63675 R41 2.05395 0.00002 0.00000 0.00022 0.00022 2.05417 R42 2.63503 0.00014 0.00000 0.00103 0.00103 2.63606 R43 2.05394 0.00002 0.00000 0.00041 0.00041 2.05435 R44 2.04868 0.00003 0.00000 0.00006 0.00006 2.04874 R45 2.64941 0.00046 0.00000 0.00157 0.00157 2.65098 R46 2.64852 0.00008 0.00000 -0.00414 -0.00413 2.64439 R47 2.63739 0.00003 0.00000 -0.00094 -0.00094 2.63645 R48 2.05342 -0.00010 0.00000 -0.00108 -0.00108 2.05234 R49 2.63775 0.00013 0.00000 0.00091 0.00090 2.63865 R50 2.05431 0.00002 0.00000 0.00015 0.00015 2.05446 R51 2.63715 -0.00016 0.00000 -0.00118 -0.00119 2.63596 R52 2.05399 0.00004 0.00000 0.00026 0.00026 2.05425 R53 2.63808 0.00065 0.00000 0.00154 0.00154 2.63962 R54 2.05446 0.00000 0.00000 0.00021 0.00021 2.05468 R55 2.04921 -0.00047 0.00000 -0.00172 -0.00172 2.04749 A1 1.28420 -0.00019 0.00000 -0.00252 -0.00085 1.28334 A2 1.61384 0.00037 0.00000 -0.01529 -0.01343 1.60041 A3 1.89849 0.00023 0.00000 0.04190 0.04212 1.94061 A4 2.52716 0.00037 0.00000 -0.04926 -0.05037 2.47679 A5 2.71965 0.00033 0.00000 0.03673 0.03540 2.75505 A6 1.75190 -0.00052 0.00000 -0.02759 -0.02720 1.72470 A7 1.50776 0.00072 0.00000 0.01484 0.01612 1.52388 A8 1.79464 0.00023 0.00000 -0.01593 -0.01543 1.77921 A9 1.65595 -0.00063 0.00000 0.00579 0.00293 1.65888 A10 1.79831 -0.00054 0.00000 0.01550 0.01631 1.81462 A11 1.57705 0.00032 0.00000 0.00787 0.00686 1.58391 A12 2.00516 -0.00015 0.00000 -0.02603 -0.02594 1.97922 A13 1.94522 -0.00007 0.00000 0.01063 0.01089 1.95611 A14 2.04088 -0.00039 0.00000 -0.00462 -0.00414 2.03674 A15 1.98937 0.00024 0.00000 0.01619 0.01605 2.00542 A16 1.89206 0.00007 0.00000 -0.00252 -0.00269 1.88937 A17 2.05830 -0.00007 0.00000 -0.00584 -0.00520 2.05310 A18 2.04963 0.00021 0.00000 0.00432 0.00438 2.05401 A19 1.69146 -0.00011 0.00000 0.00154 0.00189 1.69335 A20 1.80455 -0.00020 0.00000 -0.00494 -0.00586 1.79869 A21 1.95017 0.00017 0.00000 0.00200 0.00197 1.95214 A22 1.90929 0.00003 0.00000 0.00450 0.00442 1.91371 A23 1.85490 0.00012 0.00000 0.00074 -0.00228 1.85261 A24 1.91767 -0.00004 0.00000 0.01054 0.01154 1.92921 A25 1.92654 0.00001 0.00000 -0.01330 -0.01252 1.91402 A26 1.96311 0.00009 0.00000 0.00556 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0.00007 0.00000 0.02042 0.02028 -3.12635 D147 -0.00894 -0.00004 0.00000 0.01988 0.01977 0.01084 D148 0.01071 0.00005 0.00000 0.00136 0.00136 0.01207 D149 -3.13478 -0.00005 0.00000 0.00082 0.00085 -3.13393 D150 -3.11876 -0.00001 0.00000 -0.01680 -0.01695 -3.13571 D151 0.04670 0.00002 0.00000 -0.01442 -0.01455 0.03215 D152 0.00689 -0.00003 0.00000 0.00224 0.00226 0.00915 D153 -3.11084 -0.00000 0.00000 0.00462 0.00466 -3.10618 D154 -0.01930 -0.00004 0.00000 -0.00300 -0.00303 -0.02233 D155 3.12556 -0.00008 0.00000 -0.00436 -0.00436 3.12120 D156 3.12615 0.00006 0.00000 -0.00247 -0.00252 3.12364 D157 -0.01217 0.00003 0.00000 -0.00382 -0.00385 -0.01602 D158 0.01009 0.00000 0.00000 0.00106 0.00108 0.01117 D159 -3.13465 -0.00002 0.00000 -0.00098 -0.00097 -3.13561 D160 -3.13479 0.00004 0.00000 0.00243 0.00242 -3.13237 D161 0.00366 0.00002 0.00000 0.00039 0.00037 0.00403 D162 0.00739 0.00002 0.00000 0.00253 0.00254 0.00993 D163 3.13576 0.00002 0.00000 0.00094 0.00093 3.13669 D164 -3.13106 0.00004 0.00000 0.00457 0.00459 -3.12647 D165 -0.00269 0.00005 0.00000 0.00298 0.00297 0.00028 D166 -0.01599 -0.00000 0.00000 -0.00420 -0.00423 -0.02023 D167 3.10167 -0.00003 0.00000 -0.00662 -0.00667 3.09500 D168 3.13875 -0.00001 0.00000 -0.00260 -0.00260 3.13615 D169 -0.02677 -0.00004 0.00000 -0.00502 -0.00504 -0.03181 Item Value Threshold Converged? Maximum Force 0.001926 0.000450 NO RMS Force 0.000247 0.000300 YES Maximum Displacement 0.394865 0.001800 NO RMS Displacement 0.087085 0.001200 NO Predicted change in Energy=-5.886837D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C24H25OP Framework group C1[X(C24H25OP)] Deg. of freedom 147 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 -0.000323 0.020570 -0.238164 2 6 0 -0.947063 -0.256827 -1.878868 3 6 0 -2.245219 0.202539 -1.230740 4 6 0 -3.378793 -0.839949 -1.076604 5 6 0 -4.694541 -0.028026 -0.922881 6 6 0 -4.294506 1.462491 -1.083734 7 6 0 -2.966032 1.410188 -1.852638 8 1 0 -3.147061 1.217028 -2.919950 9 1 0 -2.369479 2.325758 -1.773658 10 1 0 -5.063009 2.055790 -1.591006 11 1 0 -4.120382 1.912781 -0.100220 12 1 0 -5.411211 -0.316504 -1.700926 13 1 0 -5.180504 -0.215646 0.040233 14 1 0 -3.182956 -1.496421 -0.224105 15 1 0 -3.420183 -1.475305 -1.970273 16 8 0 -1.682696 0.577125 0.044873 17 1 0 -0.912789 -1.292802 -2.230790 18 1 0 -0.578076 0.390538 -2.681570 19 6 0 1.709552 -0.136753 -1.131344 20 6 0 2.666580 0.888618 -1.145357 21 6 0 3.817296 0.805752 -1.936933 22 6 0 4.043506 -0.310840 -2.737747 23 6 0 3.098947 -1.339806 -2.752591 24 6 0 1.947469 -1.242875 -1.972536 25 1 0 1.225387 -2.054666 -2.017218 26 1 0 3.255363 -2.216592 -3.376768 27 1 0 4.938637 -0.377543 -3.350889 28 1 0 4.536098 1.621717 -1.922148 29 1 0 2.523156 1.774814 -0.537243 30 6 0 -0.024502 -1.507210 0.817318 31 6 0 1.026219 -2.436519 0.865567 32 6 0 0.963333 -3.541679 1.716445 33 6 0 -0.143536 -3.733188 2.542997 34 6 0 -1.184958 -2.804857 2.520204 35 6 0 -1.126143 -1.701490 1.668738 36 1 0 -1.928126 -0.972040 1.658811 37 1 0 -2.047205 -2.934874 3.169390 38 1 0 -0.190130 -4.594352 3.204687 39 1 0 1.788337 -4.249422 1.734200 40 1 0 1.905994 -2.299946 0.248280 41 6 0 0.552478 1.376893 0.939466 42 6 0 1.567056 1.106042 1.869644 43 6 0 1.988388 2.084767 2.770211 44 6 0 1.419123 3.359320 2.736390 45 6 0 0.418739 3.641986 1.806309 46 6 0 -0.019880 2.653718 0.921964 47 1 0 -0.827053 2.867086 0.231398 48 1 0 -0.033223 4.630422 1.776032 49 1 0 1.749905 4.125005 3.433535 50 1 0 2.762699 1.851337 3.496773 51 1 0 2.031138 0.124522 1.897217 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2133187 0.1694154 0.1593454 Standard basis: 6-31G(d) (6D, 7F) There are 444 symmetry adapted cartesian basis functions of A symmetry. There are 444 symmetry adapted basis functions of A symmetry. 444 basis functions, 852 primitive gaussians, 444 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2520.9609825530 Hartrees. NAtoms= 51 NActive= 51 NUniq= 51 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= 444 RedAO= T EigKep= 4.78D-04 NBF= 444 NBsUse= 444 1.00D-06 EigRej= -1.00D+00 NBFU= 444 Initial guess from the checkpoint file: "/scratch/webmo-5066/610391/Gau-1195.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999878 -0.006652 0.001853 -0.013998 Ang= -1.79 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1346.14154716 A.U. after 12 cycles NFock= 12 Conv=0.74D-08 -V/T= 2.0083 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 -0.000775342 0.000892400 0.000848972 2 6 -0.000710531 0.000762718 -0.000134814 3 6 -0.000198090 0.000219918 -0.000897834 4 6 -0.000940164 -0.000566775 0.000087896 5 6 0.000816248 -0.000207748 0.000978095 6 6 -0.000358085 0.000045639 -0.000298986 7 6 -0.000066206 -0.000237861 0.000370487 8 1 0.000079489 -0.000130214 0.000134472 9 1 -0.000050021 -0.000000450 0.000141416 10 1 0.000110706 -0.000156871 -0.000153348 11 1 -0.000177704 0.000107805 -0.000049559 12 1 0.000186784 -0.000389707 -0.000222516 13 1 0.000421121 0.000361486 0.000260863 14 1 -0.000432222 0.000455937 0.000825603 15 1 0.000395659 0.000090162 -0.000085646 16 8 0.001585956 -0.001256700 -0.000952038 17 1 -0.000007856 0.000200968 -0.000053764 18 1 0.000211361 -0.000015982 -0.000066881 19 6 0.000136315 -0.000797058 -0.000719498 20 6 -0.000046354 0.000265700 -0.000169556 21 6 0.000146185 0.000215017 -0.000076755 22 6 -0.000143577 0.000069026 0.000156640 23 6 -0.000144392 0.000077387 0.000156834 24 6 0.000310065 -0.000146358 0.000379839 25 1 -0.000170322 0.000065306 -0.000209809 26 1 0.000069105 0.000018875 -0.000087345 27 1 0.000020107 -0.000119353 -0.000071588 28 1 -0.000045007 -0.000038987 0.000111695 29 1 0.000138709 -0.000220424 0.000024475 30 6 0.000451442 -0.000359736 0.000452744 31 6 0.000089941 0.000601619 -0.000365589 32 6 -0.000146207 -0.000342002 -0.000262146 33 6 -0.000254876 -0.000006133 -0.000075267 34 6 0.000304160 0.000026435 0.000105888 35 6 -0.000039535 -0.000032260 0.000291946 36 1 -0.000334519 0.000142401 -0.000389082 37 1 -0.000098415 0.000058605 -0.000055850 38 1 0.000051891 0.000035704 0.000028581 39 1 0.000099973 -0.000058857 0.000085174 40 1 0.000102298 -0.000347922 -0.000045656 41 6 -0.001489330 0.000058194 0.000525283 42 6 0.000039872 0.000490485 -0.000579470 43 6 -0.000176854 -0.000120904 -0.000038628 44 6 0.000202082 0.000083808 0.000045175 45 6 0.000278353 0.000080246 -0.000303043 46 6 0.000717314 0.000397608 0.000160060 47 1 0.000073405 0.000026254 -0.000044317 48 1 -0.000128612 -0.000059043 0.000115571 49 1 -0.000107444 -0.000017761 0.000009401 50 1 -0.000037373 0.000008943 0.000104146 51 1 0.000040497 -0.000229539 0.000007726 ------------------------------------------------------------------- Cartesian Forces: Max 0.001585956 RMS 0.000384158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001275187 RMS 0.000228707 Search for a local minimum. Step number 33 out of a maximum of 306 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 22 23 24 26 28 32 33 DE= -6.39D-04 DEPred=-5.89D-04 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 8.49D-01 DXNew= 1.7838D+00 2.5456D+00 Trust test= 1.09D+00 RLast= 8.49D-01 DXMaxT set to 1.78D+00 ITU= 1 -1 1 1 1 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00000 0.00113 0.00332 0.00643 0.00697 Eigenvalues --- 0.00987 0.01306 0.01787 0.01944 0.02027 Eigenvalues --- 0.02076 0.02163 0.02622 0.02799 0.02818 Eigenvalues --- 0.02846 0.02851 0.02853 0.02854 0.02855 Eigenvalues --- 0.02856 0.02856 0.02856 0.02856 0.02857 Eigenvalues --- 0.02857 0.02858 0.02858 0.02859 0.02863 Eigenvalues --- 0.02875 0.02887 0.02931 0.02983 0.03011 Eigenvalues --- 0.03103 0.03645 0.03771 0.04093 0.04363 Eigenvalues --- 0.04607 0.04693 0.04946 0.05010 0.05268 Eigenvalues --- 0.05459 0.05559 0.05665 0.05893 0.06324 Eigenvalues --- 0.06888 0.06935 0.07239 0.07405 0.08085 Eigenvalues --- 0.08823 0.09447 0.10692 0.11269 0.11931 Eigenvalues --- 0.12554 0.13757 0.14849 0.15926 0.15993 Eigenvalues --- 0.15994 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16006 0.16025 0.16061 0.16066 0.16103 Eigenvalues --- 0.16161 0.16198 0.16395 0.19774 0.20160 Eigenvalues --- 0.20639 0.21815 0.21984 0.22010 0.22020 Eigenvalues --- 0.22029 0.22035 0.22242 0.22672 0.23230 Eigenvalues --- 0.23487 0.23994 0.24903 0.25908 0.26796 Eigenvalues --- 0.27130 0.28169 0.28712 0.28933 0.29828 Eigenvalues --- 0.30010 0.31572 0.31937 0.31952 0.31979 Eigenvalues --- 0.32001 0.32069 0.32108 0.32173 0.32297 Eigenvalues --- 0.32341 0.32670 0.32938 0.33239 0.33243 Eigenvalues --- 0.33246 0.33251 0.33251 0.33258 0.33261 Eigenvalues --- 0.33269 0.33320 0.33575 0.33664 0.33878 Eigenvalues --- 0.34287 0.37759 0.42012 0.50316 0.50432 Eigenvalues --- 0.50660 0.50894 0.51258 0.51989 0.54566 Eigenvalues --- 0.55801 0.56136 0.56635 0.56681 0.56736 Eigenvalues --- 0.56773 0.56790 0.56814 0.57039 0.57164 Eigenvalues --- 0.57535 1.15024 Eigenvalue 1 is 2.54D-06 Eigenvector: D78 D79 D75 D76 D77 1 0.20523 0.20285 0.20127 0.19889 0.18394 D72 D74 D73 D88 D85 1 0.18099 0.17998 0.17861 -0.16140 -0.16045 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-8.67765604D-04. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 3 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=F Rises=T RFO-DIIS coefs: 3.00000 -0.00205 -1.99795 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.07620642 RMS(Int)= 0.01487951 Iteration 2 RMS(Cart)= 0.01474131 RMS(Int)= 0.00215021 Iteration 3 RMS(Cart)= 0.00037905 RMS(Int)= 0.00212120 Iteration 4 RMS(Cart)= 0.00000042 RMS(Int)= 0.00212120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.61781 -0.00004 0.00948 -0.02026 -0.01178 3.60603 R2 3.39112 0.00122 -0.01045 0.02187 0.01034 3.40146 R3 3.65758 -0.00050 -0.00546 0.01577 0.01031 3.66789 R4 3.50937 0.00025 -0.00162 0.00292 0.00130 3.51067 R5 3.55149 -0.00003 0.00615 -0.01065 -0.00449 3.54699 R6 2.87605 0.00055 0.00082 0.00083 0.00303 2.87908 R7 2.06860 -0.00012 0.00030 0.00076 0.00106 2.06966 R8 2.06971 -0.00006 0.00058 -0.00096 -0.00038 2.06933 R9 2.92482 0.00096 0.01434 -0.00497 0.00956 2.93438 R10 2.90597 0.00001 -0.00192 0.00197 0.00193 2.90789 R11 2.72798 0.00102 -0.00264 -0.00301 -0.00443 2.72355 R12 2.93610 0.00128 0.00876 -0.00119 0.00571 2.94181 R13 2.06669 -0.00076 0.00066 -0.00018 0.00048 2.06717 R14 2.07357 -0.00032 -0.00248 0.00088 -0.00160 2.07197 R15 2.93215 -0.00010 -0.01983 0.00661 -0.01439 2.91776 R16 2.07198 -0.00016 0.00268 -0.00080 0.00189 2.07387 R17 2.06919 -0.00017 0.00062 -0.00020 0.00042 2.06960 R18 2.90231 -0.00017 -0.01112 0.00343 -0.00672 2.89559 R19 2.07003 -0.00008 0.00092 -0.00009 0.00083 2.07086 R20 2.07042 -0.00005 0.00229 -0.00102 0.00127 2.07169 R21 2.07804 0.00006 0.00149 -0.00078 0.00071 2.07875 R22 2.07042 -0.00008 0.00044 0.00014 0.00057 2.07100 R23 2.65066 0.00012 0.00046 -0.00159 -0.00112 2.64954 R24 2.66426 0.00003 -0.00016 0.00150 0.00135 2.66560 R25 2.64400 0.00009 -0.00033 0.00203 0.00170 2.64570 R26 2.04904 0.00004 -0.00101 0.00142 0.00040 2.04944 R27 2.63158 0.00019 0.00005 -0.00089 -0.00085 2.63073 R28 2.05511 -0.00009 0.00023 0.00011 0.00034 2.05545 R29 2.63966 0.00004 -0.00011 0.00130 0.00119 2.64085 R30 2.05420 -0.00009 0.00026 -0.00000 0.00026 2.05446 R31 2.63465 0.00012 0.00013 -0.00050 -0.00036 2.63428 R32 2.05522 -0.00011 0.00030 0.00005 0.00035 2.05557 R33 2.05486 -0.00016 0.00021 0.00043 0.00064 2.05550 R34 2.65233 0.00021 -0.00170 0.00242 0.00072 2.65305 R35 2.65658 -0.00028 0.00122 0.00072 0.00195 2.65853 R36 2.63840 0.00041 0.00056 -0.00068 -0.00012 2.63828 R37 2.04728 -0.00033 0.00062 -0.00105 -0.00043 2.04685 R38 2.63549 -0.00013 0.00003 0.00046 0.00048 2.63597 R39 2.05437 -0.00011 0.00045 -0.00005 0.00040 2.05477 R40 2.63675 0.00009 0.00085 -0.00103 -0.00019 2.63656 R41 2.05417 -0.00006 0.00019 -0.00001 0.00018 2.05435 R42 2.63606 -0.00008 -0.00021 0.00060 0.00039 2.63645 R43 2.05435 -0.00011 0.00040 0.00001 0.00041 2.05476 R44 2.04874 -0.00042 0.00240 -0.00161 0.00079 2.04953 R45 2.65098 0.00038 -0.00072 0.00263 0.00191 2.65289 R46 2.64439 0.00098 -0.00154 -0.00306 -0.00460 2.63979 R47 2.63645 -0.00014 0.00075 -0.00157 -0.00082 2.63563 R48 2.05234 0.00008 0.00003 -0.00091 -0.00089 2.05146 R49 2.63865 0.00017 -0.00001 0.00126 0.00125 2.63990 R50 2.05446 -0.00008 0.00039 -0.00015 0.00024 2.05470 R51 2.63596 0.00002 -0.00004 -0.00144 -0.00149 2.63447 R52 2.05425 -0.00007 0.00025 0.00001 0.00026 2.05451 R53 2.63962 0.00020 0.00008 0.00208 0.00216 2.64178 R54 2.05468 -0.00013 0.00050 -0.00026 0.00024 2.05492 R55 2.04749 -0.00001 0.00034 -0.00137 -0.00103 2.04646 A1 1.28334 0.00013 -0.00415 0.00169 -0.00205 1.28129 A2 1.60041 0.00015 0.00775 -0.00936 -0.00073 1.59968 A3 1.94061 0.00031 -0.03121 0.04566 0.01462 1.95523 A4 2.47679 -0.00022 0.04226 -0.05388 -0.01224 2.46454 A5 2.75505 0.00044 -0.02744 0.04131 0.01332 2.76837 A6 1.72470 -0.00043 0.02024 -0.03328 -0.01280 1.71191 A7 1.52388 0.00011 -0.01370 0.02069 0.00768 1.53157 A8 1.77921 0.00007 0.01190 -0.01541 -0.00329 1.77592 A9 1.65888 -0.00027 0.00582 -0.00313 0.00140 1.66028 A10 1.81462 -0.00007 -0.01888 0.01664 -0.00190 1.81272 A11 1.58391 0.00031 -0.00060 0.00632 0.00594 1.58985 A12 1.97922 0.00009 0.00393 -0.02719 -0.02365 1.95558 A13 1.95611 -0.00030 0.00379 0.01282 0.01658 1.97269 A14 2.03674 -0.00028 -0.00180 -0.00706 -0.00888 2.02786 A15 2.00542 0.00010 -0.00244 0.01673 0.01383 2.01925 A16 1.88937 0.00009 -0.00190 -0.00123 -0.00289 1.88649 A17 2.05310 0.00001 -0.00235 -0.00422 -0.00292 2.05018 A18 2.05401 0.00016 -0.01084 0.00467 -0.00383 2.05018 A19 1.69335 -0.00007 -0.00551 0.00313 -0.00346 1.68990 A20 1.79869 -0.00038 0.02611 -0.01051 0.00940 1.80809 A21 1.95214 0.00038 -0.00822 0.00718 -0.00063 1.95151 A22 1.91371 -0.00004 -0.00289 0.00209 0.00053 1.91424 A23 1.85261 -0.00002 0.01385 -0.00066 -0.00405 1.84856 A24 1.92921 -0.00007 -0.03622 0.01268 -0.01841 1.91079 A25 1.91402 0.00014 0.02904 -0.01143 0.02259 1.93661 A26 1.96947 0.00017 -0.01786 0.00939 -0.00401 1.96546 A27 1.92967 -0.00009 0.01548 -0.00925 0.01079 1.94046 A28 1.86925 -0.00013 -0.00240 -0.00129 -0.00616 1.86309 A29 1.84772 -0.00041 0.00128 -0.00108 -0.01857 1.82915 A30 1.92391 0.00021 -0.01665 0.00530 -0.00699 1.91692 A31 1.95338 0.00040 0.02018 -0.00393 0.02193 1.97532 A32 1.92591 0.00017 -0.03384 0.01101 -0.01818 1.90772 A33 1.95003 -0.00011 0.03116 -0.01204 0.02499 1.97502 A34 1.86396 -0.00024 -0.00283 0.00117 -0.00431 1.85965 A35 1.81542 0.00034 -0.03129 0.01169 -0.03301 1.78241 A36 1.96863 -0.00036 0.00292 -0.00202 0.00671 1.97534 A37 1.92061 0.00017 0.00974 -0.00442 0.00715 1.92775 A38 1.97518 0.00001 0.01214 -0.00179 0.01470 1.98988 A39 1.90280 -0.00020 0.00016 -0.00347 0.00012 1.90292 A40 1.88032 0.00005 0.00597 -0.00010 0.00347 1.88379 A41 1.80260 0.00025 -0.01255 0.00069 -0.01955 1.78305 A42 1.90894 0.00016 0.00681 0.00055 0.00801 1.91695 A43 1.95184 -0.00024 -0.00480 0.00228 0.00144 1.95328 A44 1.92784 -0.00015 -0.00173 0.00147 0.00050 1.92833 A45 1.98934 -0.00005 0.00925 -0.00414 0.00860 1.99794 A46 1.88220 0.00005 0.00270 -0.00062 0.00075 1.88294 A47 1.71679 -0.00036 0.00860 -0.00864 0.00028 1.71707 A48 2.15070 -0.00024 0.00341 -0.00604 -0.00271 2.14799 A49 2.08081 0.00011 0.00086 0.00330 0.00408 2.08489 A50 2.04028 0.00011 0.00004 -0.00144 -0.00143 2.03885 A51 2.12175 -0.00003 -0.00044 0.00178 0.00136 2.12311 A52 2.09625 -0.00025 0.00151 -0.00081 0.00069 2.09694 A53 2.06518 0.00027 -0.00106 -0.00098 -0.00205 2.06313 A54 2.10184 -0.00008 0.00047 -0.00085 -0.00038 2.10146 A55 2.08457 0.00011 -0.00055 0.00033 -0.00021 2.08436 A56 2.09677 -0.00003 0.00008 0.00051 0.00059 2.09737 A57 2.07935 0.00005 -0.00010 -0.00035 -0.00046 2.07889 A58 2.10288 -0.00000 -0.00001 0.00075 0.00074 2.10362 A59 2.10091 -0.00005 0.00009 -0.00040 -0.00031 2.10061 A60 2.09593 0.00003 -0.00019 0.00046 0.00027 2.09619 A61 2.09753 -0.00003 0.00054 -0.00085 -0.00031 2.09722 A62 2.08971 -0.00000 -0.00037 0.00041 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D71 0.06152 0.00010 -0.32913 0.10388 -0.22437 -0.16285 D72 2.14440 0.00017 -0.37797 0.11921 -0.25981 1.88459 D73 -2.06699 0.00027 -0.37947 0.12167 -0.25582 -2.32281 D74 2.17709 0.00011 -0.37547 0.12471 -0.25199 1.92510 D75 -2.02322 0.00018 -0.42431 0.14003 -0.28742 -2.31064 D76 0.04858 0.00027 -0.42581 0.14249 -0.28344 -0.23486 D77 -2.01311 -0.00001 -0.37964 0.12291 -0.25503 -2.26813 D78 0.06977 0.00006 -0.42848 0.13824 -0.29046 -0.22069 D79 2.14157 0.00015 -0.42998 0.14069 -0.28648 1.85510 D80 0.38185 0.00005 0.30371 -0.08805 0.21459 0.59643 D81 2.52877 0.00008 0.29943 -0.08364 0.21453 2.74330 D82 -1.65422 0.00003 0.31571 -0.08821 0.22866 -1.42556 D83 -1.69972 -0.00005 0.34139 -0.09962 0.24242 -1.45729 D84 0.44720 -0.00002 0.33711 -0.09521 0.24237 0.68958 D85 2.54740 -0.00007 0.35339 -0.09978 0.25649 2.80389 D86 2.51250 0.00021 0.34685 -0.10062 0.24407 2.75658 D87 -1.62376 0.00024 0.34257 -0.09621 0.24402 -1.37974 D88 0.47643 0.00019 0.35885 -0.10078 0.25815 0.73458 D89 -0.68526 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0.02445 D125 -3.10506 0.00006 0.00127 0.00328 0.00454 -3.10052 D126 -3.10382 0.00007 -0.00919 0.02127 0.01209 -3.09173 D127 0.02840 -0.00007 0.00520 0.01399 0.01918 0.04758 D128 -0.02220 -0.00006 0.00749 -0.00595 0.00155 -0.02065 D129 3.11002 -0.00021 0.02188 -0.01323 0.00864 3.11866 D130 -0.00992 -0.00005 -0.00098 -0.00012 -0.00109 -0.01101 D131 3.13853 -0.00006 0.00172 -0.00042 0.00131 3.13984 D132 3.12016 -0.00002 -0.00675 0.00077 -0.00598 3.11418 D133 -0.01457 -0.00003 -0.00405 0.00047 -0.00358 -0.01815 D134 -0.00825 -0.00002 0.00377 -0.00232 0.00145 -0.00680 D135 -3.14147 0.00002 0.00183 0.00042 0.00225 -3.13922 D136 3.12643 -0.00001 0.00104 -0.00202 -0.00097 3.12546 D137 -0.00679 0.00003 -0.00089 0.00072 -0.00017 -0.00696 D138 0.01091 0.00005 -0.00086 0.00055 -0.00031 0.01059 D139 -3.12684 0.00009 -0.00574 0.00388 -0.00185 -3.12870 D140 -3.13907 0.00001 0.00107 -0.00220 -0.00112 -3.14019 D141 0.00637 0.00005 -0.00380 0.00114 -0.00267 0.00370 D142 0.00454 -0.00001 -0.00489 0.00368 -0.00120 0.00334 D143 -3.12752 0.00015 -0.01951 0.01111 -0.00840 -3.13592 D144 -3.14087 -0.00004 -0.00005 0.00038 0.00033 -3.14054 D145 0.01026 0.00011 -0.01467 0.00781 -0.00687 0.00339 D146 -3.12635 -0.00006 -0.00866 0.01728 0.00857 -3.11778 D147 0.01084 -0.00013 -0.00674 0.01446 0.00768 0.01852 D148 0.01207 -0.00002 0.00092 0.00023 0.00115 0.01322 D149 -3.13393 -0.00009 0.00284 -0.00259 0.00026 -3.13367 D150 -3.13571 0.00004 0.00759 -0.01466 -0.00712 3.14035 D151 0.03215 0.00004 0.00828 -0.01237 -0.00414 0.02801 D152 0.00915 0.00000 -0.00227 0.00294 0.00067 0.00982 D153 -3.10618 0.00000 -0.00159 0.00523 0.00366 -3.10252 D154 -0.02233 0.00001 0.00105 -0.00256 -0.00151 -0.02384 D155 3.12120 0.00001 0.00032 -0.00400 -0.00369 3.11751 D156 3.12364 0.00008 -0.00085 0.00025 -0.00062 3.12301 D157 -0.01602 0.00008 -0.00159 -0.00120 -0.00280 -0.01882 D158 0.01117 0.00002 -0.00168 0.00173 0.00006 0.01123 D159 -3.13561 0.00002 -0.00157 -0.00051 -0.00208 -3.13769 D160 -3.13237 0.00001 -0.00093 0.00319 0.00225 -3.13012 D161 0.00403 0.00002 -0.00083 0.00095 0.00011 0.00415 D162 0.00993 -0.00003 0.00033 0.00144 0.00177 0.01170 D163 3.13669 0.00001 -0.00104 0.00160 0.00056 3.13725 D164 -3.12647 -0.00004 0.00022 0.00368 0.00390 -3.12257 D165 0.00028 0.00000 -0.00114 0.00385 0.00270 0.00298 D166 -0.02023 0.00002 0.00167 -0.00379 -0.00214 -0.02236 D167 3.09500 0.00003 0.00101 -0.00610 -0.00511 3.08989 D168 3.13615 -0.00002 0.00304 -0.00396 -0.00091 3.13524 D169 -0.03181 -0.00001 0.00239 -0.00627 -0.00389 -0.03569 Item Value Threshold Converged? Maximum Force 0.001275 0.000450 NO RMS Force 0.000229 0.000300 YES Maximum Displacement 0.876065 0.001800 NO RMS Displacement 0.084530 0.001200 NO Predicted change in Energy=-1.011426D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C24H25OP Framework group C1[X(C24H25OP)] Deg. of freedom 147 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 -0.008711 0.024750 -0.235269 2 6 0 -0.985859 -0.233692 -1.853826 3 6 0 -2.278234 0.207379 -1.178252 4 6 0 -3.402733 -0.852087 -1.022536 5 6 0 -4.742723 -0.060418 -1.056122 6 6 0 -4.325450 1.424524 -0.986804 7 6 0 -3.008528 1.425671 -1.770125 8 1 0 -3.197726 1.263163 -2.841505 9 1 0 -2.420238 2.344638 -1.667844 10 1 0 -5.084280 2.105032 -1.389265 11 1 0 -4.124770 1.718032 0.050226 12 1 0 -5.261991 -0.247457 -2.004678 13 1 0 -5.435115 -0.350950 -0.258866 14 1 0 -3.261011 -1.399544 -0.086152 15 1 0 -3.359287 -1.591814 -1.830677 16 8 0 -1.695655 0.560625 0.091784 17 1 0 -0.949185 -1.273919 -2.194536 18 1 0 -0.635993 0.404565 -2.671960 19 6 0 1.686410 -0.141728 -1.165967 20 6 0 2.646518 0.879613 -1.195538 21 6 0 3.783519 0.795622 -2.008125 22 6 0 3.992002 -0.319452 -2.815066 23 6 0 3.042416 -1.344744 -2.816542 24 6 0 1.905559 -1.245958 -2.015891 25 1 0 1.177557 -2.053267 -2.053439 26 1 0 3.183883 -2.219791 -3.447017 27 1 0 4.875429 -0.387872 -3.445006 28 1 0 4.505287 1.609320 -2.002992 29 1 0 2.518443 1.765421 -0.583069 30 6 0 -0.007469 -1.498246 0.828580 31 6 0 1.031853 -2.441955 0.844275 32 6 0 0.992386 -3.532815 1.714686 33 6 0 -0.077627 -3.695721 2.594607 34 6 0 -1.106443 -2.753353 2.603725 35 6 0 -1.072795 -1.664370 1.732273 36 1 0 -1.867679 -0.926546 1.739469 37 1 0 -1.940740 -2.861164 3.292650 38 1 0 -0.104164 -4.545092 3.272604 39 1 0 1.808698 -4.251063 1.706869 40 1 0 1.886413 -2.324810 0.189129 41 6 0 0.569033 1.383373 0.923797 42 6 0 1.597765 1.094730 1.834396 43 6 0 2.041730 2.062738 2.735002 44 6 0 1.482879 3.342959 2.719087 45 6 0 0.471082 3.641578 1.807708 46 6 0 0.007737 2.662564 0.923872 47 1 0 -0.811016 2.886902 0.251511 48 1 0 0.028934 4.634932 1.792721 49 1 0 1.829861 4.100264 3.417723 50 1 0 2.823811 1.818410 3.449755 51 1 0 2.052611 0.109093 1.845829 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2129586 0.1681512 0.1597532 Standard basis: 6-31G(d) (6D, 7F) There are 444 symmetry adapted cartesian basis functions of A symmetry. There are 444 symmetry adapted basis functions of A symmetry. 444 basis functions, 852 primitive gaussians, 444 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2519.8932120819 Hartrees. NAtoms= 51 NActive= 51 NUniq= 51 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= 444 RedAO= T EigKep= 4.77D-04 NBF= 444 NBsUse= 444 1.00D-06 EigRej= -1.00D+00 NBFU= 444 Initial guess from the checkpoint file: "/scratch/webmo-5066/610391/Gau-1195.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 0.001355 -0.007903 -0.000104 Ang= 0.92 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1346.14087994 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0083 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 -0.001214026 0.001690562 0.001365154 2 6 -0.002243623 -0.000621638 0.000941703 3 6 -0.003415542 0.002469690 -0.000786015 4 6 0.000839670 -0.002031407 0.000759556 5 6 0.000114161 -0.000808289 0.000036938 6 6 0.000586065 -0.000035995 0.002976730 7 6 0.000814821 0.000447657 -0.002589936 8 1 0.000379573 -0.000456972 0.000125197 9 1 -0.000250502 -0.000370633 -0.000147444 10 1 -0.000340974 -0.000130103 0.000359026 11 1 -0.000232856 0.000068406 0.000028921 12 1 0.000102091 0.000027601 0.000028924 13 1 -0.000165656 0.000172114 -0.001095358 14 1 0.000492310 0.000361914 0.000680491 15 1 0.000581315 0.000362685 0.000383453 16 8 0.002644701 -0.000747706 -0.002388117 17 1 0.000113053 0.000693812 0.000457439 18 1 0.000786779 0.000166567 -0.000520300 19 6 0.000536642 -0.001361509 -0.000748541 20 6 -0.000422773 0.001122626 -0.000587544 21 6 0.000705662 -0.000140961 -0.000244195 22 6 -0.000339079 -0.000261870 0.000626557 23 6 -0.000307425 0.000487395 0.000038113 24 6 0.000987633 -0.000470020 0.000492204 25 1 -0.000325517 0.000109158 -0.000457758 26 1 0.000174476 0.000042551 -0.000144200 27 1 0.000082571 -0.000193657 -0.000132793 28 1 -0.000047989 -0.000121631 0.000208679 29 1 0.000063359 -0.000318984 0.000083896 30 6 0.000828934 -0.001081930 0.000288764 31 6 0.000652162 0.000918987 -0.000317211 32 6 -0.000312435 -0.000478854 -0.000361682 33 6 -0.000435698 0.000292510 -0.000124940 34 6 0.000737089 0.000065267 0.000342434 35 6 -0.000717890 0.000096376 0.000935169 36 1 -0.000613153 -0.000124741 -0.000768963 37 1 -0.000231160 0.000113657 -0.000094972 38 1 0.000094020 0.000077425 0.000103267 39 1 0.000218471 -0.000101886 0.000175759 40 1 -0.000056759 -0.000297197 0.000041902 41 6 -0.003612193 -0.001238706 -0.000010560 42 6 0.000967920 0.001145585 -0.000709094 43 6 0.000127549 0.000023414 -0.000238012 44 6 -0.000063187 -0.000101197 -0.000294073 45 6 0.000288614 0.000020647 0.000393976 46 6 0.001861717 0.000807077 -0.000202692 47 1 0.000242751 0.000154270 0.000544704 48 1 -0.000208808 -0.000190784 0.000318653 49 1 -0.000241832 0.000007922 0.000068563 50 1 -0.000184442 0.000031135 0.000265915 51 1 -0.000040588 -0.000290334 -0.000107684 ------------------------------------------------------------------- Cartesian Forces: Max 0.003612193 RMS 0.000849464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002877591 RMS 0.000439098 Search for a local minimum. Step number 34 out of a maximum of 306 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 33 34 DE= 6.67D-04 DEPred=-1.01D-03 R=-6.60D-01 Trust test=-6.60D-01 RLast= 1.25D+00 DXMaxT set to 8.92D-01 ITU= -1 1 -1 1 1 1 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00004 0.00087 0.00335 0.00675 0.00734 Eigenvalues --- 0.00988 0.01264 0.01766 0.01945 0.01993 Eigenvalues --- 0.02075 0.02138 0.02614 0.02800 0.02817 Eigenvalues --- 0.02847 0.02851 0.02853 0.02854 0.02855 Eigenvalues --- 0.02856 0.02856 0.02856 0.02856 0.02857 Eigenvalues --- 0.02857 0.02858 0.02858 0.02859 0.02863 Eigenvalues --- 0.02875 0.02885 0.02919 0.02978 0.03000 Eigenvalues --- 0.03104 0.03698 0.03745 0.04100 0.04370 Eigenvalues --- 0.04652 0.04738 0.04934 0.05027 0.05281 Eigenvalues --- 0.05336 0.05564 0.05642 0.05762 0.06569 Eigenvalues --- 0.06689 0.06771 0.07143 0.07421 0.08004 Eigenvalues --- 0.08765 0.09311 0.10698 0.11112 0.11885 Eigenvalues --- 0.12657 0.13581 0.14739 0.15926 0.15993 Eigenvalues --- 0.15994 0.15999 0.16000 0.16000 0.16002 Eigenvalues --- 0.16006 0.16022 0.16060 0.16064 0.16104 Eigenvalues --- 0.16158 0.16194 0.16394 0.19759 0.20069 Eigenvalues --- 0.20264 0.21815 0.21984 0.22009 0.22019 Eigenvalues --- 0.22028 0.22032 0.22246 0.22677 0.23196 Eigenvalues --- 0.23482 0.23973 0.24981 0.25854 0.26678 Eigenvalues --- 0.27163 0.27839 0.28633 0.29082 0.29867 Eigenvalues --- 0.29965 0.30954 0.31907 0.31954 0.31975 Eigenvalues --- 0.31996 0.32081 0.32110 0.32172 0.32301 Eigenvalues --- 0.32335 0.32579 0.32718 0.33159 0.33239 Eigenvalues --- 0.33243 0.33246 0.33251 0.33256 0.33261 Eigenvalues --- 0.33265 0.33272 0.33555 0.33647 0.33855 Eigenvalues --- 0.34283 0.35236 0.40261 0.50292 0.50407 Eigenvalues --- 0.50617 0.50828 0.51191 0.51927 0.54238 Eigenvalues --- 0.55753 0.56020 0.56630 0.56681 0.56736 Eigenvalues --- 0.56772 0.56788 0.56813 0.56889 0.57169 Eigenvalues --- 0.57317 0.99957 Eigenvalue 1 is 3.68D-05 Eigenvector: D14 D75 D78 D76 D79 1 0.20935 -0.17807 -0.17788 -0.17278 -0.17260 D34 D17 D72 D74 D77 1 -0.17071 0.16487 -0.15823 -0.15781 -0.15763 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-1.10158870D-03. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 3 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.23669 0.00000 0.00000 0.76331 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.08783077 RMS(Int)= 0.03209656 Iteration 2 RMS(Cart)= 0.03139093 RMS(Int)= 0.00156324 Iteration 3 RMS(Cart)= 0.00157991 RMS(Int)= 0.00055083 Iteration 4 RMS(Cart)= 0.00000168 RMS(Int)= 0.00055082 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.60603 0.00036 0.00536 0.00000 0.00547 3.61150 R2 3.40146 0.00097 -0.00388 0.00000 -0.00373 3.39773 R3 3.66789 -0.00142 -0.00578 0.00000 -0.00578 3.66212 R4 3.51067 0.00034 -0.00037 0.00000 -0.00037 3.51030 R5 3.54699 -0.00031 0.00107 0.00000 0.00107 3.54806 R6 2.87908 0.00072 -0.00263 0.00000 -0.00281 2.87626 R7 2.06966 -0.00028 -0.00092 0.00000 -0.00092 2.06874 R8 2.06933 -0.00009 0.00007 0.00000 0.00007 2.06940 R9 2.93438 0.00249 -0.01278 0.00000 -0.01282 2.92156 R10 2.90789 0.00049 -0.00074 0.00000 -0.00124 2.90665 R11 2.72355 0.00156 0.00439 0.00000 0.00424 2.72779 R12 2.94181 -0.00030 -0.00771 0.00000 -0.00719 2.93462 R13 2.06717 -0.00077 -0.00061 0.00000 -0.00061 2.06655 R14 2.07197 -0.00021 0.00217 0.00000 0.00217 2.07414 R15 2.91776 -0.00036 0.01857 0.00000 0.01889 2.93665 R16 2.07387 0.00002 -0.00247 0.00000 -0.00247 2.07140 R17 2.06960 -0.00006 -0.00055 0.00000 -0.00055 2.06905 R18 2.89559 0.00065 0.00938 0.00000 0.00908 2.90466 R19 2.07086 -0.00008 -0.00099 0.00000 -0.00099 2.06987 R20 2.07169 -0.00013 -0.00184 0.00000 -0.00184 2.06984 R21 2.07875 -0.00015 -0.00111 0.00000 -0.00111 2.07764 R22 2.07100 -0.00028 -0.00060 0.00000 -0.00060 2.07039 R23 2.64954 0.00050 0.00068 0.00000 0.00068 2.65022 R24 2.66560 -0.00038 -0.00096 0.00000 -0.00096 2.66464 R25 2.64570 -0.00050 -0.00117 0.00000 -0.00117 2.64453 R26 2.04944 -0.00008 0.00008 0.00000 0.00008 2.04952 R27 2.63073 0.00043 0.00063 0.00000 0.00063 2.63136 R28 2.05545 -0.00021 -0.00034 0.00000 -0.00034 2.05510 R29 2.64085 -0.00040 -0.00087 0.00000 -0.00087 2.63998 R30 2.05446 -0.00018 -0.00030 0.00000 -0.00030 2.05417 R31 2.63428 0.00017 0.00023 0.00000 0.00023 2.63451 R32 2.05557 -0.00023 -0.00038 0.00000 -0.00038 2.05519 R33 2.05550 -0.00033 -0.00057 0.00000 -0.00057 2.05493 R34 2.65305 -0.00016 0.00010 0.00000 0.00010 2.65315 R35 2.65853 -0.00077 -0.00196 0.00000 -0.00196 2.65657 R36 2.63828 0.00037 -0.00012 0.00000 -0.00012 2.63816 R37 2.04685 -0.00018 0.00009 0.00000 0.00009 2.04694 R38 2.63597 -0.00041 -0.00037 0.00000 -0.00037 2.63559 R39 2.05477 -0.00025 -0.00048 0.00000 -0.00048 2.05430 R40 2.63656 0.00010 -0.00019 0.00000 -0.00019 2.63637 R41 2.05435 -0.00013 -0.00021 0.00000 -0.00021 2.05414 R42 2.63645 -0.00037 -0.00021 0.00000 -0.00021 2.63624 R43 2.05476 -0.00024 -0.00047 0.00000 -0.00047 2.05429 R44 2.04953 -0.00084 -0.00152 0.00000 -0.00152 2.04801 R45 2.65289 0.00018 -0.00118 0.00000 -0.00118 2.65171 R46 2.63979 0.00203 0.00409 0.00000 0.00409 2.64388 R47 2.63563 -0.00010 0.00034 0.00000 0.00034 2.63597 R48 2.05146 0.00019 0.00066 0.00000 0.00066 2.05212 R49 2.63990 0.00001 -0.00095 0.00000 -0.00095 2.63895 R50 2.05470 -0.00018 -0.00033 0.00000 -0.00033 2.05436 R51 2.63447 0.00042 0.00115 0.00000 0.00115 2.63562 R52 2.05451 -0.00017 -0.00029 0.00000 -0.00029 2.05421 R53 2.64178 -0.00052 -0.00168 0.00000 -0.00168 2.64011 R54 2.05492 -0.00024 -0.00038 0.00000 -0.00038 2.05454 R55 2.04646 0.00061 0.00066 0.00000 0.00066 2.04711 A1 1.28129 0.00043 0.00315 0.00000 0.00322 1.28451 A2 1.59968 0.00007 -0.00242 0.00000 -0.00245 1.59723 A3 1.95523 -0.00013 0.00080 0.00000 0.00079 1.95602 A4 2.46454 -0.00083 -0.00684 0.00000 -0.00680 2.45774 A5 2.76837 0.00060 0.00034 0.00000 0.00037 2.76874 A6 1.71191 -0.00020 0.00201 0.00000 0.00199 1.71390 A7 1.53157 -0.00063 -0.00062 0.00000 -0.00067 1.53090 A8 1.77592 -0.00033 -0.00205 0.00000 -0.00205 1.77387 A9 1.66028 0.00014 -0.00329 0.00000 -0.00325 1.65703 A10 1.81272 0.00095 0.00868 0.00000 0.00866 1.82139 A11 1.58985 0.00000 -0.00430 0.00000 -0.00447 1.58538 A12 1.95558 0.00052 0.01653 0.00000 0.01663 1.97221 A13 1.97269 -0.00045 -0.01409 0.00000 -0.01405 1.95865 A14 2.02786 0.00001 0.00746 0.00000 0.00752 2.03539 A15 2.01925 -0.00013 -0.00961 0.00000 -0.00951 2.00974 A16 1.88649 0.00005 0.00293 0.00000 0.00285 1.88934 A17 2.05018 0.00065 0.00312 0.00000 0.00220 2.05238 A18 2.05018 0.00039 0.00707 0.00000 0.00638 2.05656 A19 1.68990 0.00016 0.00475 0.00000 0.00507 1.69497 A20 1.80809 -0.00103 -0.01715 0.00000 -0.01557 1.79252 A21 1.95151 0.00010 0.00362 0.00000 0.00353 1.95504 A22 1.91424 -0.00019 0.00070 0.00000 0.00039 1.91463 A23 1.84856 0.00056 -0.00220 0.00000 0.00230 1.85086 A24 1.91079 -0.00011 0.02790 0.00000 0.02644 1.93723 A25 1.93661 0.00009 -0.02835 0.00000 -0.02952 1.90709 A26 1.96546 -0.00028 0.00989 0.00000 0.00862 1.97407 A27 1.94046 -0.00060 -0.01416 0.00000 -0.01524 1.92522 A28 1.86309 0.00034 0.00562 0.00000 0.00627 1.86936 A29 1.82915 0.00022 0.01369 0.00000 0.01858 1.84773 A30 1.91692 -0.00022 0.01170 0.00000 0.01043 1.92735 A31 1.97532 -0.00007 -0.02446 0.00000 -0.02581 1.94951 A32 1.90772 -0.00019 0.02682 0.00000 0.02548 1.93320 A33 1.97502 -0.00009 -0.03099 0.00000 -0.03239 1.94263 A34 1.85965 0.00033 0.00438 0.00000 0.00507 1.86472 A35 1.78241 0.00038 0.03716 0.00000 0.04078 1.82319 A36 1.97534 -0.00014 -0.00624 0.00000 -0.00773 1.96761 A37 1.92775 -0.00024 -0.00918 0.00000 -0.00977 1.91799 A38 1.98988 0.00033 -0.01587 0.00000 -0.01694 1.97294 A39 1.90292 -0.00064 -0.00015 0.00000 -0.00119 1.90174 A40 1.88379 0.00026 -0.00493 0.00000 -0.00428 1.87951 A41 1.78305 0.00083 0.01971 0.00000 0.02176 1.80481 A42 1.91695 -0.00027 -0.00871 0.00000 -0.00897 1.90798 A43 1.95328 -0.00030 0.00074 0.00000 -0.00024 1.95304 A44 1.92833 -0.00099 0.00029 0.00000 0.00008 1.92841 A45 1.99794 0.00033 -0.01011 0.00000 -0.01104 1.98690 A46 1.88294 0.00035 -0.00160 0.00000 -0.00124 1.88170 A47 1.71707 -0.00057 -0.00351 0.00000 -0.00373 1.71334 A48 2.14799 0.00022 0.00076 0.00000 0.00077 2.14876 A49 2.08489 -0.00052 -0.00344 0.00000 -0.00344 2.08145 A50 2.03885 0.00027 0.00107 0.00000 0.00108 2.03993 A51 2.12311 -0.00022 -0.00087 0.00000 -0.00087 2.12224 A52 2.09694 -0.00022 -0.00110 0.00000 -0.00110 2.09584 A53 2.06313 0.00044 0.00197 0.00000 0.00197 2.06510 A54 2.10146 -0.00002 0.00011 0.00000 0.00011 2.10157 A55 2.08436 0.00009 0.00037 0.00000 0.00037 2.08473 A56 2.09737 -0.00007 -0.00049 0.00000 -0.00049 2.09688 A57 2.07889 0.00012 0.00039 0.00000 0.00039 2.07928 A58 2.10362 -0.00006 -0.00056 0.00000 -0.00056 2.10306 A59 2.10061 -0.00006 0.00020 0.00000 0.00020 2.10081 A60 2.09619 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2.10009 A79 2.09782 -0.00008 -0.00033 0.00000 -0.00033 2.09750 A80 2.08479 0.00018 0.00080 0.00000 0.00080 2.08559 A81 2.10792 0.00032 0.00102 0.00000 0.00102 2.10895 A82 2.07023 -0.00002 0.00169 0.00000 0.00170 2.07193 A83 2.10503 -0.00030 -0.00280 0.00000 -0.00280 2.10224 A84 2.06835 0.00288 0.00976 0.00000 0.00976 2.07811 A85 2.14026 -0.00229 -0.00735 0.00000 -0.00735 2.13291 A86 2.07452 -0.00059 -0.00239 0.00000 -0.00239 2.07213 A87 2.10529 0.00022 0.00171 0.00000 0.00171 2.10700 A88 2.09502 -0.00004 -0.00026 0.00000 -0.00026 2.09476 A89 2.08286 -0.00018 -0.00144 0.00000 -0.00144 2.08142 A90 2.09595 0.00019 0.00007 0.00000 0.00007 2.09603 A91 2.09149 -0.00034 -0.00170 0.00000 -0.00170 2.08979 A92 2.09574 0.00015 0.00162 0.00000 0.00162 2.09737 A93 2.08758 0.00009 -0.00039 0.00000 -0.00039 2.08719 A94 2.09827 -0.00018 -0.00015 0.00000 -0.00015 2.09812 A95 2.09731 0.00009 0.00055 0.00000 0.00055 2.09785 A96 2.09885 -0.00003 0.00018 0.00000 0.00019 2.09904 A97 2.09415 0.00037 0.00132 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-2.83930 0.00032 0.04483 0.00000 0.04486 -2.79444 D34 0.31331 0.00025 0.04273 0.00000 0.04276 0.35607 D35 2.40230 -0.00017 0.03502 0.00000 0.03499 2.43729 D36 -0.72827 -0.00023 0.03292 0.00000 0.03289 -0.69538 D37 -1.10993 0.00036 0.03489 0.00000 0.03489 -1.07504 D38 2.04268 0.00030 0.03279 0.00000 0.03279 2.07547 D39 0.69580 0.00020 0.03314 0.00000 0.03315 0.72895 D40 -2.43477 0.00013 0.03104 0.00000 0.03105 -2.40372 D41 -2.00027 -0.00067 -0.00960 0.00000 -0.00928 -2.00955 D42 2.10706 -0.00015 0.00607 0.00000 0.00559 2.11265 D43 0.07573 -0.00017 -0.00069 0.00000 -0.00070 0.07503 D44 0.01252 -0.00007 0.00890 0.00000 0.00922 0.02174 D45 -2.16334 0.00045 0.02456 0.00000 0.02410 -2.13924 D46 2.08852 0.00043 0.01780 0.00000 0.01781 2.10633 D47 2.25281 -0.00012 0.01101 0.00000 0.01140 2.26421 D48 0.07695 0.00040 0.02668 0.00000 0.02628 0.10323 D49 -1.95438 0.00038 0.01992 0.00000 0.01999 -1.93439 D50 -2.62363 0.00034 -0.19665 0.00000 -0.19669 -2.82033 D51 1.53609 0.00040 -0.22338 0.00000 -0.22371 1.31238 D52 -0.51586 0.00000 -0.22980 0.00000 -0.22948 -0.74534 D53 -0.33131 0.00044 -0.20000 0.00000 -0.20028 -0.53159 D54 -2.45477 0.00050 -0.22674 0.00000 -0.22730 -2.68207 D55 1.77646 0.00011 -0.23315 0.00000 -0.23307 1.54339 D56 1.72873 -0.00034 -0.20735 0.00000 -0.20714 1.52159 D57 -0.39473 -0.00028 -0.23409 0.00000 -0.23416 -0.62889 D58 -2.44668 -0.00068 -0.24050 0.00000 -0.23993 -2.68661 D59 2.99728 -0.00079 0.01954 0.00000 0.02011 3.01739 D60 0.95039 0.00003 0.01284 0.00000 0.01268 0.96308 D61 -1.14053 -0.00004 0.02016 0.00000 0.02035 -1.12018 D62 0.70495 -0.00105 0.02529 0.00000 0.02623 0.73118 D63 -1.34193 -0.00023 0.01859 0.00000 0.01880 -1.32313 D64 2.85033 -0.00029 0.02591 0.00000 0.02646 2.87679 D65 -1.38080 -0.00050 0.03002 0.00000 0.03038 -1.35042 D66 2.85550 0.00032 0.02333 0.00000 0.02295 2.87845 D67 0.76457 0.00025 0.03065 0.00000 0.03062 0.79519 D68 -0.08115 0.00021 0.00057 0.00000 0.00058 -0.08057 D69 2.06991 0.00108 0.00836 0.00000 0.00742 2.07733 D70 -2.21779 -0.00024 -0.01007 0.00000 -0.00931 -2.22710 D71 -0.16285 0.00027 0.29711 0.00000 0.29726 0.13440 D72 1.88459 0.00006 0.34284 0.00000 0.34326 2.22785 D73 -2.32281 0.00027 0.34036 0.00000 0.34000 -1.98281 D74 1.92510 0.00034 0.33591 0.00000 0.33639 2.26149 D75 -2.31064 0.00013 0.38163 0.00000 0.38239 -1.92825 D76 -0.23486 0.00034 0.37916 0.00000 0.37914 0.14428 D77 -2.26813 0.00015 0.33982 0.00000 0.33954 -1.92859 D78 -0.22069 -0.00005 0.38555 0.00000 0.38555 0.16485 D79 1.85510 0.00016 0.38308 0.00000 0.38229 2.23738 D80 0.59643 -0.00082 -0.27992 0.00000 -0.27998 0.31645 D81 2.74330 -0.00025 -0.27824 0.00000 -0.27809 2.46521 D82 -1.42556 -0.00018 -0.29525 0.00000 -0.29574 -1.72130 D83 -1.45729 -0.00059 -0.31557 0.00000 -0.31586 -1.77316 D84 0.68958 -0.00002 -0.31390 0.00000 -0.31397 0.37560 D85 2.80389 0.00005 -0.33090 0.00000 -0.33162 2.47228 D86 2.75658 -0.00082 -0.31892 0.00000 -0.31848 2.43810 D87 -1.37974 -0.00024 -0.31725 0.00000 -0.31659 -1.69633 D88 0.73458 -0.00018 -0.33425 0.00000 -0.33424 0.40034 D89 -0.80832 0.00061 0.15758 0.00000 0.15682 -0.65150 D90 1.23037 0.00032 0.15817 0.00000 0.15810 1.38848 D91 -2.92313 0.00025 0.14906 0.00000 0.14862 -2.77451 D92 -2.94531 0.00035 0.14931 0.00000 0.14851 -2.79680 D93 -0.90661 0.00005 0.14990 0.00000 0.14979 -0.75682 D94 1.22307 -0.00001 0.14079 0.00000 0.14031 1.36338 D95 1.23165 0.00026 0.16597 0.00000 0.16582 1.39747 D96 -3.01284 -0.00004 0.16656 0.00000 0.16709 -2.84574 D97 -0.88315 -0.00010 0.15745 0.00000 0.15761 -0.72554 D98 -3.00152 0.00026 0.01240 0.00000 0.01240 -2.98912 D99 0.13543 0.00018 0.01136 0.00000 0.01135 0.14678 D100 -0.02317 0.00007 0.00118 0.00000 0.00118 -0.02199 D101 3.11377 -0.00001 0.00014 0.00000 0.00014 3.11391 D102 3.02089 -0.00017 -0.01209 0.00000 -0.01209 3.00879 D103 -0.12679 -0.00032 -0.01694 0.00000 -0.01694 -0.14373 D104 0.03635 -0.00006 -0.00172 0.00000 -0.00172 0.03462 D105 -3.11133 -0.00021 -0.00657 0.00000 -0.00657 -3.11790 D106 -0.00192 -0.00004 0.00041 0.00000 0.00041 -0.00151 D107 3.14141 -0.00006 -0.00036 0.00000 -0.00036 3.14105 D108 -3.13896 0.00005 0.00145 0.00000 0.00145 -3.13750 D109 0.00438 0.00002 0.00068 0.00000 0.00068 0.00506 D110 0.01506 -0.00002 -0.00154 0.00000 -0.00154 0.01352 D111 -3.13896 0.00009 0.00113 0.00000 0.00113 -3.13783 D112 -3.12829 0.00000 -0.00076 0.00000 -0.00076 -3.12905 D113 0.00088 0.00012 0.00191 0.00000 0.00191 0.00279 D114 -0.00219 0.00004 0.00101 0.00000 0.00101 -0.00118 D115 3.13236 0.00010 0.00247 0.00000 0.00247 3.13483 D116 -3.13138 -0.00008 -0.00165 0.00000 -0.00165 -3.13303 D117 0.00317 -0.00001 -0.00019 0.00000 -0.00019 0.00298 D118 -0.02436 0.00001 0.00067 0.00000 0.00067 -0.02369 D119 3.12322 0.00015 0.00544 0.00000 0.00544 3.12866 D120 3.12425 -0.00006 -0.00079 0.00000 -0.00078 3.12347 D121 -0.01135 0.00009 0.00399 0.00000 0.00399 -0.00737 D122 3.09077 0.00014 0.00437 0.00000 0.00437 3.09514 D123 -0.03420 -0.00002 -0.00164 0.00000 -0.00164 -0.03584 D124 0.02445 0.00007 0.00206 0.00000 0.00206 0.02651 D125 -3.10052 -0.00009 -0.00395 0.00000 -0.00395 -3.10447 D126 -3.09173 -0.00004 -0.00571 0.00000 -0.00571 -3.09743 D127 0.04758 -0.00028 -0.01661 0.00000 -0.01661 0.03097 D128 -0.02065 -0.00003 -0.00405 0.00000 -0.00405 -0.02470 D129 3.11866 -0.00026 -0.01495 0.00000 -0.01495 3.10370 D130 -0.01101 -0.00006 0.00121 0.00000 0.00121 -0.00980 D131 3.13984 -0.00012 -0.00165 0.00000 -0.00165 3.13819 D132 3.11418 0.00010 0.00714 0.00000 0.00714 3.12132 D133 -0.01815 0.00003 0.00428 0.00000 0.00428 -0.01387 D134 -0.00680 -0.00000 -0.00255 0.00000 -0.00255 -0.00935 D135 -3.13922 -0.00000 -0.00242 0.00000 -0.00242 3.14155 D136 3.12546 0.00007 0.00034 0.00000 0.00034 3.12580 D137 -0.00696 0.00007 0.00047 0.00000 0.00047 -0.00649 D138 0.01059 0.00004 0.00057 0.00000 0.00057 0.01116 D139 -3.12870 0.00009 0.00361 0.00000 0.00361 -3.12509 D140 -3.14019 0.00005 0.00045 0.00000 0.00045 -3.13974 D141 0.00370 0.00010 0.00349 0.00000 0.00349 0.00719 D142 0.00334 -0.00003 0.00279 0.00000 0.00279 0.00613 D143 -3.13592 0.00021 0.01387 0.00000 0.01387 -3.12204 D144 -3.14054 -0.00008 -0.00023 0.00000 -0.00023 -3.14077 D145 0.00339 0.00016 0.01085 0.00000 0.01085 0.01424 D146 -3.11778 -0.00014 -0.00322 0.00000 -0.00322 -3.12099 D147 0.01852 -0.00014 -0.00327 0.00000 -0.00327 0.01525 D148 0.01322 -0.00009 -0.00122 0.00000 -0.00122 0.01199 D149 -3.13367 -0.00009 -0.00128 0.00000 -0.00128 -3.13495 D150 3.14035 0.00011 0.00252 0.00000 0.00252 -3.14031 D151 0.02801 0.00005 -0.00002 0.00000 -0.00001 0.02800 D152 0.00982 0.00002 0.00036 0.00000 0.00036 0.01018 D153 -3.10252 -0.00003 -0.00218 0.00000 -0.00218 -3.10470 D154 -0.02384 0.00007 0.00075 0.00000 0.00075 -0.02309 D155 3.11751 0.00011 0.00269 0.00000 0.00269 3.12020 D156 3.12301 0.00007 0.00080 0.00000 0.00080 3.12381 D157 -0.01882 0.00012 0.00274 0.00000 0.00274 -0.01608 D158 0.01123 0.00002 0.00059 0.00000 0.00059 0.01182 D159 -3.13769 0.00006 0.00218 0.00000 0.00218 -3.13551 D160 -3.13012 -0.00003 -0.00136 0.00000 -0.00136 -3.13148 D161 0.00415 0.00001 0.00023 0.00000 0.00023 0.00438 D162 0.01170 -0.00008 -0.00147 0.00000 -0.00147 0.01023 D163 3.13725 -0.00000 -0.00003 0.00000 -0.00003 3.13722 D164 -3.12257 -0.00012 -0.00306 0.00000 -0.00306 -3.12563 D165 0.00298 -0.00004 -0.00162 0.00000 -0.00162 0.00136 D166 -0.02236 0.00006 0.00099 0.00000 0.00099 -0.02137 D167 3.08989 0.00012 0.00351 0.00000 0.00351 3.09340 D168 3.13524 -0.00002 -0.00047 0.00000 -0.00047 3.13477 D169 -0.03569 0.00003 0.00205 0.00000 0.00205 -0.03365 Item Value Threshold Converged? Maximum Force 0.002878 0.000450 NO RMS Force 0.000439 0.000300 NO Maximum Displacement 1.062464 0.001800 NO RMS Displacement 0.109339 0.001200 NO Predicted change in Energy=-1.121054D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C24H25OP Framework group C1[X(C24H25OP)] Deg. of freedom 147 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 -0.002108 0.021536 -0.236256 2 6 0 -0.931229 -0.216150 -1.889325 3 6 0 -2.240450 0.209812 -1.240371 4 6 0 -3.366635 -0.844687 -1.140708 5 6 0 -4.678831 -0.049863 -0.899866 6 6 0 -4.303983 1.449183 -1.065085 7 6 0 -2.970111 1.429398 -1.828639 8 1 0 -3.143501 1.266635 -2.902051 9 1 0 -2.383652 2.348356 -1.719422 10 1 0 -5.082062 2.026256 -1.576283 11 1 0 -4.144346 1.904018 -0.081544 12 1 0 -5.442637 -0.342163 -1.629713 13 1 0 -5.096055 -0.248524 0.092730 14 1 0 -3.154164 -1.571478 -0.351701 15 1 0 -3.426250 -1.401273 -2.084824 16 8 0 -1.697362 0.545490 0.054242 17 1 0 -0.881091 -1.243433 -2.264297 18 1 0 -0.560655 0.453346 -2.672683 19 6 0 1.715610 -0.123079 -1.121706 20 6 0 2.652864 0.919774 -1.150679 21 6 0 3.802314 0.850613 -1.945898 22 6 0 4.046660 -0.269870 -2.735672 23 6 0 3.121384 -1.316543 -2.736151 24 6 0 1.971472 -1.233431 -1.952330 25 1 0 1.265383 -2.059796 -1.984658 26 1 0 3.292368 -2.196789 -3.351549 27 1 0 4.940805 -0.326551 -3.351220 28 1 0 4.505776 1.679956 -1.942047 29 1 0 2.494322 1.809982 -0.551792 30 6 0 -0.019319 -1.518780 0.801862 31 6 0 1.058432 -2.415224 0.879460 32 6 0 1.003814 -3.527326 1.721608 33 6 0 -0.122367 -3.759564 2.510884 34 6 0 -1.190913 -2.864031 2.460302 35 6 0 -1.139706 -1.753170 1.617988 36 1 0 -1.960890 -1.046463 1.590466 37 1 0 -2.068380 -3.024627 3.081603 38 1 0 -0.162642 -4.626175 3.165818 39 1 0 1.849896 -4.208712 1.761827 40 1 0 1.952440 -2.247707 0.291245 41 6 0 0.539492 1.374670 0.947344 42 6 0 1.575402 1.110853 1.856373 43 6 0 1.988649 2.082811 2.767557 44 6 0 1.390082 3.344494 2.765108 45 6 0 0.368596 3.620326 1.856425 46 6 0 -0.062499 2.637535 0.961930 47 1 0 -0.886269 2.843411 0.289231 48 1 0 -0.105569 4.598677 1.850519 49 1 0 1.714501 4.105242 3.470570 50 1 0 2.779207 1.854522 3.478005 51 1 0 2.061599 0.139842 1.859186 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2135829 0.1696367 0.1591726 Standard basis: 6-31G(d) (6D, 7F) There are 444 symmetry adapted cartesian basis functions of A symmetry. There are 444 symmetry adapted basis functions of A symmetry. 444 basis functions, 852 primitive gaussians, 444 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2521.2001039373 Hartrees. NAtoms= 51 NActive= 51 NUniq= 51 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= 444 RedAO= T EigKep= 4.80D-04 NBF= 444 NBsUse= 444 1.00D-06 EigRej= -1.00D+00 NBFU= 444 Initial guess from the checkpoint file: "/scratch/webmo-5066/610391/Gau-1195.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999938 -0.005973 0.008809 -0.003401 Ang= -1.28 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1346.14184893 A.U. after 12 cycles NFock= 12 Conv=0.68D-08 -V/T= 2.0083 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 -0.001127636 0.001172554 0.000353465 2 6 -0.000474384 0.000589491 -0.000333901 3 6 0.000652994 0.000172658 -0.000892526 4 6 -0.001156479 -0.000358260 0.000442064 5 6 0.000648526 -0.000018793 0.000483350 6 6 -0.000339288 0.000128291 -0.000604826 7 6 -0.000275841 -0.000310552 0.000675609 8 1 -0.000008744 -0.000044540 0.000148529 9 1 -0.000053811 0.000014159 0.000158262 10 1 0.000089396 -0.000031732 -0.000210254 11 1 0.000009918 0.000097942 0.000007394 12 1 0.000139527 -0.000415958 -0.000286612 13 1 0.000352530 0.000233574 0.000313198 14 1 -0.000299511 0.000346292 0.000550172 15 1 0.000207529 0.000114303 -0.000154244 16 8 0.001385985 -0.001214557 -0.000367728 17 1 -0.000119167 0.000287516 -0.000036764 18 1 0.000255865 0.000051481 -0.000102062 19 6 -0.000045617 -0.001214030 -0.000228774 20 6 -0.000025159 0.000605533 -0.000165392 21 6 0.000319055 0.000062069 -0.000124270 22 6 -0.000201289 -0.000053441 0.000255442 23 6 -0.000213910 0.000192872 0.000084145 24 6 0.000481359 -0.000041042 0.000293716 25 1 -0.000100917 -0.000048401 -0.000115104 26 1 0.000055212 0.000013249 -0.000060072 27 1 0.000015713 -0.000095003 -0.000071520 28 1 -0.000035020 -0.000029325 0.000108617 29 1 0.000023788 -0.000204880 0.000012787 30 6 0.000414037 -0.000467734 0.000117972 31 6 0.000131380 0.000560768 -0.000258444 32 6 -0.000112509 -0.000321039 -0.000219275 33 6 -0.000263582 0.000001608 -0.000084768 34 6 0.000262797 0.000040934 0.000104322 35 6 -0.000062903 -0.000118142 0.000241674 36 1 -0.000267135 0.000119135 -0.000249292 37 1 -0.000083254 0.000043666 -0.000041176 38 1 0.000038264 0.000018784 0.000031920 39 1 0.000074567 -0.000036799 0.000069742 40 1 0.000022583 -0.000261945 -0.000013261 41 6 -0.001445523 -0.000191824 0.000479359 42 6 0.000263960 0.000449293 -0.000503405 43 6 -0.000130947 -0.000117908 0.000004569 44 6 0.000203276 0.000064510 0.000024670 45 6 0.000178581 0.000070879 -0.000191443 46 6 0.000771427 0.000377053 0.000109344 47 1 0.000070723 0.000019725 0.000035163 48 1 -0.000087158 -0.000071100 0.000127983 49 1 -0.000114939 0.000004531 0.000000924 50 1 -0.000056360 0.000020090 0.000096982 51 1 0.000032090 -0.000205957 -0.000016262 ------------------------------------------------------------------- Cartesian Forces: Max 0.001445523 RMS 0.000371477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001156285 RMS 0.000196945 Search for a local minimum. Step number 35 out of a maximum of 306 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 24 27 28 29 30 31 33 34 35 DE= -9.69D-04 DEPred=-1.12D-03 R= 8.64D-01 TightC=F SS= 1.41D+00 RLast= 1.65D+00 DXNew= 1.5000D+00 4.9593D+00 Trust test= 8.64D-01 RLast= 1.65D+00 DXMaxT set to 1.50D+00 ITU= 1 -1 1 -1 1 1 1 -1 1 -1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00001 0.00030 0.00268 0.00373 0.00682 Eigenvalues --- 0.00983 0.01295 0.01729 0.01882 0.01954 Eigenvalues --- 0.02074 0.02106 0.02613 0.02782 0.02809 Eigenvalues --- 0.02844 0.02850 0.02853 0.02854 0.02855 Eigenvalues --- 0.02856 0.02856 0.02856 0.02856 0.02857 Eigenvalues --- 0.02857 0.02858 0.02858 0.02859 0.02860 Eigenvalues --- 0.02873 0.02883 0.02902 0.02929 0.02978 Eigenvalues --- 0.03088 0.03624 0.03768 0.04013 0.04205 Eigenvalues --- 0.04462 0.04689 0.04817 0.04970 0.05298 Eigenvalues --- 0.05403 0.05482 0.05617 0.05752 0.06303 Eigenvalues --- 0.06903 0.06998 0.07224 0.07332 0.07624 Eigenvalues --- 0.08903 0.09297 0.10912 0.11276 0.11873 Eigenvalues --- 0.12575 0.13533 0.14418 0.15931 0.15992 Eigenvalues --- 0.15994 0.15995 0.16000 0.16000 0.16001 Eigenvalues --- 0.16006 0.16014 0.16058 0.16061 0.16100 Eigenvalues --- 0.16153 0.16183 0.16277 0.19734 0.20093 Eigenvalues --- 0.20766 0.21829 0.21979 0.21995 0.22009 Eigenvalues --- 0.22020 0.22026 0.22414 0.22598 0.22901 Eigenvalues --- 0.23502 0.23918 0.24636 0.25737 0.26596 Eigenvalues --- 0.27132 0.28048 0.28560 0.28606 0.29558 Eigenvalues --- 0.30000 0.31431 0.31873 0.31947 0.31976 Eigenvalues --- 0.31997 0.32092 0.32120 0.32140 0.32288 Eigenvalues --- 0.32302 0.32404 0.32789 0.33111 0.33239 Eigenvalues --- 0.33243 0.33246 0.33250 0.33255 0.33260 Eigenvalues --- 0.33264 0.33271 0.33518 0.33614 0.33888 Eigenvalues --- 0.34198 0.37969 0.40370 0.42861 0.50347 Eigenvalues --- 0.50463 0.50715 0.51007 0.51184 0.52064 Eigenvalues --- 0.55717 0.56077 0.56494 0.56679 0.56734 Eigenvalues --- 0.56769 0.56783 0.56795 0.56907 0.57134 Eigenvalues --- 0.57238 0.57999 Eigenvalue 1 is 1.15D-05 Eigenvector: D14 D78 D79 D75 D76 1 0.19799 -0.19269 -0.19145 -0.19003 -0.18880 D77 D74 D72 D73 D71 1 -0.17581 -0.17315 -0.16894 -0.16771 -0.15206 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-1.17313614D-03. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 4 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=F Rises=T RFO-DIIS coefs: 1.82325 -0.13566 0.00000 1.31240 -2.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.10996954 RMS(Int)= 0.04630232 Iteration 2 RMS(Cart)= 0.04674371 RMS(Int)= 0.00447104 Iteration 3 RMS(Cart)= 0.00382106 RMS(Int)= 0.00222547 Iteration 4 RMS(Cart)= 0.00002785 RMS(Int)= 0.00222531 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00222531 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.61150 -0.00032 0.02990 -0.03273 0.00002 3.61153 R2 3.39773 0.00116 -0.03262 0.03532 0.00497 3.40270 R3 3.66212 -0.00068 -0.02297 0.02326 0.00029 3.66241 R4 3.51030 0.00042 -0.00494 0.00596 0.00103 3.51132 R5 3.54806 -0.00013 0.01774 -0.01634 0.00140 3.54946 R6 2.87626 0.00054 0.00224 0.00289 0.00198 2.87824 R7 2.06874 -0.00007 -0.00132 0.00144 0.00012 2.06886 R8 2.06940 -0.00000 0.00093 -0.00099 -0.00006 2.06934 R9 2.92156 0.00053 0.02526 -0.00558 0.02060 2.94216 R10 2.90665 -0.00016 -0.00144 0.00240 0.00318 2.90983 R11 2.72779 0.00062 0.00744 -0.00639 -0.00225 2.72554 R12 2.93462 0.00104 0.01206 0.00238 0.01266 2.94728 R13 2.06655 -0.00049 -0.00198 0.00023 -0.00176 2.06480 R14 2.07414 -0.00025 -0.00425 0.00073 -0.00353 2.07061 R15 2.93665 0.00004 -0.02698 0.00423 -0.02452 2.91213 R16 2.07140 -0.00019 0.00291 -0.00049 0.00242 2.07382 R17 2.06905 -0.00016 0.00034 -0.00026 0.00008 2.06913 R18 2.90466 -0.00026 -0.01328 0.00144 -0.01140 2.89326 R19 2.06987 -0.00010 0.00070 0.00008 0.00079 2.07066 R20 2.06984 -0.00001 0.00291 -0.00099 0.00193 2.07177 R21 2.07764 0.00012 0.00195 -0.00039 0.00157 2.07921 R22 2.07039 -0.00008 -0.00030 0.00046 0.00016 2.07055 R23 2.65022 0.00031 0.00227 -0.00196 0.00029 2.65051 R24 2.66464 -0.00012 -0.00155 0.00233 0.00075 2.66539 R25 2.64453 -0.00008 -0.00233 0.00297 0.00064 2.64517 R26 2.04952 -0.00005 -0.00248 0.00182 -0.00066 2.04886 R27 2.63136 0.00029 0.00098 -0.00108 -0.00007 2.63129 R28 2.05510 -0.00008 -0.00041 0.00035 -0.00006 2.05504 R29 2.63998 -0.00006 -0.00169 0.00199 0.00033 2.64031 R30 2.05417 -0.00007 -0.00021 0.00018 -0.00003 2.05414 R31 2.63451 0.00018 0.00053 -0.00041 0.00012 2.63464 R32 2.05519 -0.00008 -0.00036 0.00029 -0.00008 2.05511 R33 2.05493 -0.00001 -0.00160 0.00104 -0.00056 2.05437 R34 2.65315 0.00017 -0.00413 0.00350 -0.00065 2.65250 R35 2.65657 -0.00019 -0.00092 0.00221 0.00127 2.65784 R36 2.63816 0.00035 0.00193 -0.00072 0.00121 2.63937 R37 2.04694 -0.00021 0.00091 -0.00154 -0.00064 2.04630 R38 2.63559 -0.00013 -0.00094 0.00079 -0.00013 2.63546 R39 2.05430 -0.00009 -0.00016 0.00019 0.00002 2.05432 R40 2.63637 0.00012 0.00185 -0.00111 0.00076 2.63714 R41 2.05414 -0.00004 -0.00014 0.00013 -0.00001 2.05412 R42 2.63624 -0.00006 -0.00148 0.00100 -0.00048 2.63576 R43 2.05429 -0.00009 -0.00024 0.00027 0.00003 2.05432 R44 2.04801 -0.00032 0.00162 -0.00121 0.00041 2.04842 R45 2.65171 0.00024 -0.00245 0.00348 0.00102 2.65273 R46 2.64388 0.00097 0.00410 -0.00473 -0.00065 2.64324 R47 2.63597 -0.00013 0.00170 -0.00168 0.00002 2.63599 R48 2.05212 0.00007 0.00139 -0.00155 -0.00017 2.05196 R49 2.63895 0.00016 -0.00112 0.00173 0.00063 2.63958 R50 2.05436 -0.00007 0.00009 -0.00003 0.00006 2.05442 R51 2.63562 0.00002 0.00144 -0.00189 -0.00043 2.63519 R52 2.05421 -0.00005 -0.00016 0.00017 0.00002 2.05423 R53 2.64011 0.00007 -0.00185 0.00308 0.00124 2.64134 R54 2.05454 -0.00010 0.00008 -0.00013 -0.00005 2.05449 R55 2.04711 0.00006 0.00243 -0.00220 0.00023 2.04734 A1 1.28451 0.00017 -0.00179 0.00130 -0.00487 1.27964 A2 1.59723 -0.00010 0.02289 -0.00785 0.01081 1.60804 A3 1.95602 0.00043 -0.07591 0.06858 -0.00797 1.94804 A4 2.45774 -0.00052 0.09450 -0.08403 0.01306 2.47080 A5 2.76874 0.00021 -0.06452 0.05903 -0.00291 2.76584 A6 1.71390 -0.00018 0.04885 -0.04722 0.00087 1.71477 A7 1.53090 -0.00022 -0.03017 0.02581 -0.00718 1.52372 A8 1.77387 0.00001 0.02824 -0.02223 0.00484 1.77871 A9 1.65703 0.00010 0.00026 -0.00317 0.00364 1.66067 A10 1.82139 0.00009 -0.03451 0.02433 -0.01205 1.80934 A11 1.58538 0.00021 -0.00921 0.01045 0.00455 1.58993 A12 1.97221 0.00002 0.03546 -0.03787 -0.00311 1.96910 A13 1.95865 -0.00019 -0.01068 0.01688 0.00532 1.96396 A14 2.03539 -0.00012 0.00372 -0.00919 -0.00695 2.02843 A15 2.00974 0.00002 -0.02186 0.02363 0.00176 2.01150 A16 1.88934 0.00005 0.00200 -0.00324 -0.00059 1.88875 A17 2.05238 -0.00007 0.00428 -0.00818 -0.00074 2.05164 A18 2.05656 -0.00005 -0.01399 0.00721 -0.00363 2.05293 A19 1.69497 0.00003 -0.00620 0.00294 -0.00577 1.68920 A20 1.79252 -0.00009 0.02749 -0.01089 0.01089 1.80341 A21 1.95504 0.00024 -0.00834 0.00796 0.00013 1.95517 A22 1.91463 -0.00001 -0.00802 0.00369 -0.00235 1.91228 A23 1.85086 -0.00024 0.01597 -0.00450 -0.00345 1.84741 A24 1.93723 -0.00001 -0.04232 0.01113 -0.02693 1.91030 A25 1.90709 0.00013 0.03676 -0.00887 0.03270 1.93979 A26 1.97407 0.00016 -0.02190 0.01282 -0.00500 1.96908 A27 1.92522 0.00012 0.01690 -0.00744 0.01350 1.93872 A28 1.86936 -0.00014 -0.00337 -0.00381 -0.00948 1.85987 A29 1.84773 -0.00026 -0.00477 -0.00611 -0.02875 1.81898 A30 1.92735 0.00012 -0.01803 0.00270 -0.01165 1.91570 A31 1.94951 0.00032 0.02673 0.00372 0.03627 1.98578 A32 1.93320 0.00015 -0.03930 0.00820 -0.02718 1.90602 A33 1.94263 -0.00007 0.03714 -0.00612 0.03704 1.97968 A34 1.86472 -0.00024 -0.00280 -0.00206 -0.00742 1.85730 A35 1.82319 0.00019 -0.03954 0.00399 -0.04960 1.77359 A36 1.96761 -0.00019 0.00516 0.00032 0.01132 1.97893 A37 1.91799 0.00016 0.01047 -0.00272 0.00982 1.92780 A38 1.97294 -0.00005 0.01824 0.00335 0.02649 1.99943 A39 1.90174 -0.00007 -0.00246 -0.00537 -0.00459 1.89715 A40 1.87951 -0.00004 0.00734 0.00007 0.00492 1.88443 A41 1.80481 0.00009 -0.01069 -0.00871 -0.02684 1.77797 A42 1.90798 0.00013 0.00529 0.00387 0.01000 1.91798 A43 1.95304 -0.00014 -0.00598 0.00496 0.00256 1.95560 A44 1.92841 0.00007 -0.00767 0.00382 -0.00318 1.92523 A45 1.98690 -0.00013 0.01413 -0.00281 0.01479 2.00169 A46 1.88170 -0.00000 0.00421 -0.00086 0.00203 1.88372 A47 1.71334 -0.00041 0.01302 -0.01261 0.00453 1.71787 A48 2.14876 0.00002 0.00920 -0.00661 0.00280 2.15156 A49 2.08145 -0.00018 -0.00319 0.00423 0.00130 2.08275 A50 2.03993 0.00013 0.00144 -0.00250 -0.00096 2.03897 A51 2.12224 -0.00010 -0.00202 0.00266 0.00058 2.12282 A52 2.09584 -0.00014 0.00012 -0.00036 -0.00022 2.09562 A53 2.06510 0.00024 0.00189 -0.00230 -0.00038 2.06472 A54 2.10157 -0.00003 0.00096 -0.00099 -0.00003 2.10154 A55 2.08473 0.00007 -0.00021 0.00020 -0.00000 2.08473 A56 2.09688 -0.00004 -0.00075 0.00078 0.00003 2.09691 A57 2.07928 0.00006 0.00044 -0.00066 -0.00020 2.07908 A58 2.10306 -0.00002 -0.00057 0.00104 0.00046 2.10352 A59 2.10081 -0.00004 0.00013 -0.00038 -0.00026 2.10055 A60 2.09606 -0.00001 -0.00043 0.00049 0.00006 2.09612 A61 2.09725 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1.56102 D52 -0.74534 0.00003 0.33188 -0.07331 0.25676 -0.48858 D53 -0.53159 -0.00025 0.29250 -0.06349 0.22925 -0.30234 D54 -2.68207 -0.00028 0.33395 -0.08291 0.25290 -2.42917 D55 1.54339 -0.00018 0.34083 -0.07941 0.26102 1.80441 D56 1.52159 -0.00020 0.29492 -0.06170 0.23284 1.75443 D57 -0.62889 -0.00023 0.33636 -0.08112 0.25649 -0.37240 D58 -2.68661 -0.00013 0.34324 -0.07761 0.26461 -2.42201 D59 3.01739 0.00018 -0.03762 0.02110 -0.01839 2.99900 D60 0.96308 -0.00000 -0.02565 0.01948 -0.00524 0.95784 D61 -1.12018 0.00000 -0.03062 0.01489 -0.01609 -1.13627 D62 0.73118 0.00040 -0.05750 0.03653 -0.02440 0.70678 D63 -1.32313 0.00022 -0.04552 0.03491 -0.01125 -1.33438 D64 2.87679 0.00023 -0.05049 0.03032 -0.02210 2.85470 D65 -1.35042 0.00018 -0.05884 0.03147 -0.02933 -1.37975 D66 2.87845 -0.00001 -0.04686 0.02985 -0.01617 2.86228 D67 0.79519 -0.00000 -0.05183 0.02526 -0.02702 0.76817 D68 -0.08057 0.00003 -0.03056 0.01751 -0.01169 -0.09226 D69 2.07733 0.00006 -0.03263 0.01304 -0.01575 2.06158 D70 -2.22710 0.00008 -0.00866 0.00648 -0.00382 -2.23092 D71 0.13440 0.00013 -0.41170 0.06455 -0.34568 -0.21127 D72 2.22785 0.00022 -0.47116 0.07221 -0.39970 1.82815 D73 -1.98281 0.00020 -0.46936 0.07379 -0.39344 -2.37625 D74 2.26149 0.00004 -0.46647 0.08307 -0.38411 1.87739 D75 -1.92825 0.00014 -0.52593 0.09073 -0.43813 -2.36638 D76 0.14428 0.00011 -0.52414 0.09231 -0.43187 -0.28759 D77 -1.92859 0.00005 -0.47365 0.08158 -0.39013 -2.31872 D78 0.16485 0.00015 -0.53311 0.08923 -0.44415 -0.27930 D79 2.23738 0.00013 -0.53132 0.09082 -0.43789 1.79949 D80 0.31645 0.00007 0.37197 -0.04006 0.33040 0.64686 D81 2.46521 0.00002 0.37098 -0.03308 0.33625 2.80146 D82 -1.72130 -0.00004 0.39104 -0.03467 0.35727 -1.36403 D83 -1.77316 -0.00001 0.41754 -0.04410 0.37388 -1.39927 D84 0.37560 -0.00005 0.41654 -0.03712 0.37973 0.75534 D85 2.47228 -0.00011 0.43660 -0.03871 0.40075 2.87303 D86 2.43810 0.00025 0.42282 -0.04291 0.37767 2.81577 D87 -1.69633 0.00020 0.42182 -0.03593 0.38352 -1.31281 D88 0.40034 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-0.00151 -0.00002 -0.00341 0.00127 -0.00212 -0.00363 D107 3.14105 -0.00003 -0.00591 0.00371 -0.00220 3.13885 D108 -3.13750 0.00001 -0.00283 0.00261 -0.00017 -3.13768 D109 0.00506 0.00000 -0.00533 0.00505 -0.00025 0.00480 D110 0.01352 0.00001 0.00023 0.00126 0.00147 0.01499 D111 -3.13783 0.00006 0.00082 0.00040 0.00121 -3.13662 D112 -3.12905 0.00002 0.00274 -0.00120 0.00156 -3.12750 D113 0.00279 0.00006 0.00333 -0.00205 0.00129 0.00408 D114 -0.00118 0.00001 0.00383 -0.00345 0.00036 -0.00081 D115 3.13483 0.00003 0.00029 -0.00078 -0.00048 3.13435 D116 -3.13303 -0.00004 0.00325 -0.00261 0.00062 -3.13240 D117 0.00298 -0.00002 -0.00029 0.00006 -0.00022 0.00276 D118 -0.02369 -0.00002 -0.00488 0.00321 -0.00165 -0.02534 D119 3.12866 0.00003 -0.00736 0.00417 -0.00314 3.12553 D120 3.12347 -0.00004 -0.00136 0.00056 -0.00081 3.12266 D121 -0.00737 0.00001 -0.00384 0.00152 -0.00230 -0.00966 D122 3.09514 -0.00003 0.03497 -0.03338 0.00143 3.09657 D123 -0.03584 -0.00007 0.03865 -0.03194 0.00659 -0.02925 D124 0.02651 0.00005 -0.00481 0.00369 -0.00110 0.02541 D125 -3.10447 0.00001 -0.00113 0.00514 0.00406 -3.10041 D126 -3.09743 0.00003 -0.02808 0.02986 0.00168 -3.09575 D127 0.03097 -0.00005 -0.01633 0.02600 0.00957 0.04054 D128 -0.02470 -0.00004 0.01007 -0.00534 0.00472 -0.01998 D129 3.10370 -0.00012 0.02182 -0.00919 0.01261 3.11632 D130 -0.00980 -0.00003 -0.00279 0.00002 -0.00279 -0.01259 D131 3.13819 -0.00005 -0.00128 0.00032 -0.00096 3.13723 D132 3.12132 0.00002 -0.00642 -0.00139 -0.00786 3.11346 D133 -0.01387 -0.00001 -0.00491 -0.00109 -0.00603 -0.01990 D134 -0.00935 -0.00002 0.00532 -0.00225 0.00308 -0.00627 D135 3.14155 0.00000 0.00216 0.00069 0.00286 -3.13877 D136 3.12580 0.00001 0.00380 -0.00256 0.00123 3.12703 D137 -0.00649 0.00002 0.00065 0.00039 0.00102 -0.00547 D138 0.01116 0.00003 -0.00007 0.00061 0.00054 0.01170 D139 -3.12509 0.00005 -0.00483 0.00301 -0.00184 -3.12693 D140 -3.13974 0.00002 0.00309 -0.00235 0.00076 -3.13899 D141 0.00719 0.00003 -0.00166 0.00005 -0.00163 0.00556 D142 0.00613 -0.00001 -0.00779 0.00330 -0.00451 0.00161 D143 -3.12204 0.00008 -0.01975 0.00729 -0.01253 -3.13458 D144 -3.14077 -0.00002 -0.00307 0.00092 -0.00215 3.14027 D145 0.01424 0.00006 -0.01503 0.00491 -0.01017 0.00408 D146 -3.12099 -0.00006 -0.03209 0.02323 -0.00857 -3.12956 D147 0.01525 -0.00011 -0.03015 0.01991 -0.01001 0.00524 D148 0.01199 -0.00004 -0.00109 0.00147 0.00036 0.01236 D149 -3.13495 -0.00009 0.00085 -0.00185 -0.00108 -3.13603 D150 -3.14031 0.00004 0.02707 -0.01937 0.00801 -3.13229 D151 0.02800 0.00003 0.02456 -0.01501 0.00982 0.03781 D152 0.01018 0.00003 -0.00449 0.00332 -0.00122 0.00896 D153 -3.10470 0.00001 -0.00700 0.00768 0.00059 -3.10412 D154 -0.02309 0.00002 0.00461 -0.00418 0.00048 -0.02262 D155 3.12020 0.00003 0.00573 -0.00644 -0.00072 3.11948 D156 3.12381 0.00007 0.00269 -0.00088 0.00191 3.12572 D157 -0.01608 0.00008 0.00380 -0.00314 0.00071 -0.01536 D158 0.01182 0.00002 -0.00256 0.00213 -0.00046 0.01136 D159 -3.13551 0.00003 0.00007 -0.00117 -0.00113 -3.13663 D160 -3.13148 0.00001 -0.00369 0.00440 0.00074 -3.13074 D161 0.00438 0.00002 -0.00105 0.00110 0.00008 0.00445 D162 0.01023 -0.00004 -0.00301 0.00266 -0.00038 0.00985 D163 3.13722 -0.00001 -0.00189 0.00173 -0.00014 3.13708 D164 -3.12563 -0.00005 -0.00564 0.00595 0.00028 -3.12535 D165 0.00136 -0.00002 -0.00452 0.00503 0.00053 0.00189 D166 -0.02137 0.00002 0.00658 -0.00540 0.00124 -0.02013 D167 3.09340 0.00003 0.00916 -0.00978 -0.00051 3.09290 D168 3.13477 -0.00001 0.00545 -0.00446 0.00099 3.13576 D169 -0.03365 -0.00000 0.00804 -0.00884 -0.00075 -0.03439 Item Value Threshold Converged? Maximum Force 0.001156 0.000450 NO RMS Force 0.000197 0.000300 YES Maximum Displacement 1.188321 0.001800 NO RMS Displacement 0.138201 0.001200 NO Predicted change in Energy=-1.764667D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C24H25OP Framework group C1[X(C24H25OP)] Deg. of freedom 147 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 -0.004450 0.020589 -0.242155 2 6 0 -0.994565 -0.273092 -1.850220 3 6 0 -2.278964 0.196705 -1.179816 4 6 0 -3.412695 -0.851720 -0.981143 5 6 0 -4.750371 -0.055002 -1.072355 6 6 0 -4.316660 1.422126 -1.003280 7 6 0 -3.012059 1.398236 -1.804253 8 1 0 -3.219619 1.199413 -2.866318 9 1 0 -2.420333 2.318346 -1.742708 10 1 0 -5.073447 2.115950 -1.386080 11 1 0 -4.089084 1.706667 0.030738 12 1 0 -5.230375 -0.245437 -2.040681 13 1 0 -5.481410 -0.330393 -0.305132 14 1 0 -3.281759 -1.351186 -0.018199 15 1 0 -3.366637 -1.633610 -1.747386 16 8 0 -1.682668 0.592328 0.072435 17 1 0 -0.973625 -1.317778 -2.176971 18 1 0 -0.644419 0.351756 -2.678528 19 6 0 1.689267 -0.179192 -1.162752 20 6 0 2.681621 0.811966 -1.172184 21 6 0 3.824890 0.698469 -1.971804 22 6 0 4.008852 -0.417326 -2.784197 23 6 0 3.028820 -1.412960 -2.804117 24 6 0 1.885083 -1.284060 -2.017342 25 1 0 1.135731 -2.069991 -2.068553 26 1 0 3.151902 -2.288399 -3.437484 27 1 0 4.898175 -0.509525 -3.402404 28 1 0 4.570830 1.489577 -1.953432 29 1 0 2.571399 1.696947 -0.555601 30 6 0 -0.022987 -1.477891 0.856386 31 6 0 0.975972 -2.463940 0.857170 32 6 0 0.919870 -3.535936 1.750723 33 6 0 -0.125101 -3.635349 2.668945 34 6 0 -1.112404 -2.649397 2.693262 35 6 0 -1.062715 -1.581077 1.797916 36 1 0 -1.823733 -0.809405 1.817273 37 1 0 -1.925027 -2.707501 3.413021 38 1 0 -0.164805 -4.469356 3.364945 39 1 0 1.702959 -4.289676 1.729909 40 1 0 1.812238 -2.396991 0.172513 41 6 0 0.582398 1.396476 0.893860 42 6 0 1.573453 1.114798 1.847284 43 6 0 2.025367 2.105976 2.718545 44 6 0 1.512268 3.402238 2.631978 45 6 0 0.536942 3.694627 1.679178 46 6 0 0.066410 2.694655 0.823416 47 1 0 -0.723502 2.919112 0.116718 48 1 0 0.129289 4.699976 1.607954 49 1 0 1.866830 4.176834 3.307233 50 1 0 2.778637 1.866127 3.464840 51 1 0 1.991738 0.115106 1.915981 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2130487 0.1680995 0.1595088 Standard basis: 6-31G(d) (6D, 7F) There are 444 symmetry adapted cartesian basis functions of A symmetry. There are 444 symmetry adapted basis functions of A symmetry. 444 basis functions, 852 primitive gaussians, 444 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2519.3346970426 Hartrees. NAtoms= 51 NActive= 51 NUniq= 51 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= 444 RedAO= T EigKep= 4.76D-04 NBF= 444 NBsUse= 444 1.00D-06 EigRej= -1.00D+00 NBFU= 444 Initial guess from the checkpoint file: "/scratch/webmo-5066/610391/Gau-1195.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999781 0.017313 -0.007952 0.008663 Ang= 2.40 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1346.14039299 A.U. after 14 cycles NFock= 14 Conv=0.81D-08 -V/T= 2.0083 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 -0.000234297 0.000299835 0.001180398 2 6 -0.001939074 -0.000216836 0.000992523 3 6 -0.002431276 0.001679337 -0.000238135 4 6 0.001293083 -0.001401065 0.001589793 5 6 -0.000979756 -0.000981841 -0.001516840 6 6 0.001193986 0.000101320 0.003253725 7 6 0.000608463 0.001156185 -0.002921209 8 1 0.000272180 -0.000228964 -0.000119631 9 1 -0.000243429 -0.000370217 -0.000495051 10 1 -0.000660284 0.000340688 0.000736533 11 1 0.000247797 -0.000157642 0.000166262 12 1 -0.000015628 0.000209523 0.000169609 13 1 -0.000639548 -0.000349972 -0.001904107 14 1 0.001157185 -0.000263777 -0.000151850 15 1 0.000047083 0.000547041 0.000612707 16 8 0.001895981 -0.000822684 -0.001657854 17 1 -0.000135852 0.000670841 0.000221029 18 1 0.000443526 0.000206790 -0.000286114 19 6 0.000425245 -0.000907009 -0.000471343 20 6 -0.000214708 0.000737277 -0.000220978 21 6 0.000450541 -0.000234312 -0.000121160 22 6 -0.000141746 -0.000238458 0.000382311 23 6 -0.000108911 0.000358227 -0.000099003 24 6 0.000570871 -0.000287873 0.000141957 25 1 -0.000156460 -0.000051581 -0.000211632 26 1 0.000069896 0.000015694 -0.000038104 27 1 0.000037438 -0.000062149 -0.000053327 28 1 -0.000017102 -0.000049944 0.000081531 29 1 -0.000015967 -0.000159867 0.000003782 30 6 0.000358385 -0.000732355 0.000235672 31 6 0.000493189 0.000505280 -0.000278277 32 6 -0.000091561 -0.000232327 -0.000109798 33 6 -0.000240633 0.000221195 -0.000036539 34 6 0.000389271 0.000108007 0.000152675 35 6 -0.000478504 0.000144783 0.000646835 36 1 -0.000160511 -0.000178520 -0.000148012 37 1 -0.000095220 0.000042991 -0.000022907 38 1 0.000034223 0.000016521 0.000052600 39 1 0.000081266 -0.000025892 0.000073714 40 1 -0.000109372 0.000005828 0.000052661 41 6 -0.002256870 -0.000138601 -0.000148031 42 6 0.000465664 0.000670877 -0.000086946 43 6 0.000253604 0.000104162 -0.000096809 44 6 -0.000154005 -0.000129335 -0.000222468 45 6 -0.000037253 -0.000081241 0.000457155 46 6 0.001006433 0.000250019 -0.000193105 47 1 0.000115202 0.000114130 0.000409378 48 1 -0.000058117 -0.000106735 0.000174993 49 1 -0.000109927 0.000016174 0.000029929 50 1 -0.000126301 0.000010638 0.000126370 51 1 -0.000058201 -0.000124164 -0.000094913 ------------------------------------------------------------------- Cartesian Forces: Max 0.003253725 RMS 0.000708949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002006045 RMS 0.000386846 Search for a local minimum. Step number 36 out of a maximum of 306 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 34 35 36 DE= 1.46D-03 DEPred=-1.76D-03 R=-8.25D-01 Trust test=-8.25D-01 RLast= 1.96D+00 DXMaxT set to 7.50D-01 ITU= -1 1 -1 1 -1 1 1 1 -1 1 -1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00007 0.00025 0.00238 0.00409 0.00685 Eigenvalues --- 0.00980 0.01293 0.01680 0.01794 0.01908 Eigenvalues --- 0.01977 0.02070 0.02610 0.02620 0.02791 Eigenvalues --- 0.02837 0.02850 0.02852 0.02853 0.02854 Eigenvalues --- 0.02855 0.02856 0.02856 0.02856 0.02856 Eigenvalues --- 0.02857 0.02858 0.02858 0.02859 0.02860 Eigenvalues --- 0.02864 0.02873 0.02884 0.02908 0.02976 Eigenvalues --- 0.03020 0.03550 0.03800 0.03951 0.04245 Eigenvalues --- 0.04459 0.04688 0.04770 0.05024 0.05247 Eigenvalues --- 0.05305 0.05471 0.05582 0.05773 0.06447 Eigenvalues --- 0.06596 0.06704 0.07068 0.07276 0.07433 Eigenvalues --- 0.08769 0.09056 0.10760 0.10972 0.11800 Eigenvalues --- 0.12388 0.13363 0.14189 0.15837 0.15931 Eigenvalues --- 0.15993 0.15994 0.15999 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16034 0.16057 0.16070 Eigenvalues --- 0.16119 0.16154 0.16193 0.19593 0.19882 Eigenvalues --- 0.20147 0.21326 0.21895 0.21979 0.22007 Eigenvalues --- 0.22013 0.22021 0.22116 0.22338 0.22748 Eigenvalues --- 0.23468 0.23851 0.24099 0.25682 0.26047 Eigenvalues --- 0.26877 0.27654 0.28055 0.28598 0.28959 Eigenvalues --- 0.29996 0.31253 0.31870 0.31947 0.31976 Eigenvalues --- 0.31991 0.32057 0.32105 0.32141 0.32216 Eigenvalues --- 0.32296 0.32355 0.32784 0.33000 0.33239 Eigenvalues --- 0.33242 0.33245 0.33249 0.33254 0.33259 Eigenvalues --- 0.33264 0.33270 0.33373 0.33604 0.33747 Eigenvalues --- 0.33898 0.34982 0.39042 0.41183 0.50173 Eigenvalues --- 0.50441 0.50633 0.50977 0.51188 0.51653 Eigenvalues --- 0.55535 0.56029 0.56300 0.56578 0.56687 Eigenvalues --- 0.56737 0.56775 0.56784 0.56815 0.56908 Eigenvalues --- 0.57207 0.57266 Eigenvalue 1 is 7.47D-05 Eigenvector: D75 D78 D76 D79 D74 1 -0.22374 -0.22257 -0.21747 -0.21630 -0.20638 D77 D57 D72 D54 D58 1 -0.20521 0.19107 -0.18959 0.18713 0.18671 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-1.78765052D-03. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.29524 0.00000 0.00000 0.00000 0.00000 En-DIIS coefs: 0.70476 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.09905967 RMS(Int)= 0.03524027 Iteration 2 RMS(Cart)= 0.03475282 RMS(Int)= 0.00193656 Iteration 3 RMS(Cart)= 0.00190488 RMS(Int)= 0.00081675 Iteration 4 RMS(Cart)= 0.00000226 RMS(Int)= 0.00081675 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00081675 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.61153 -0.00004 0.00107 0.00000 0.00126 3.61279 R2 3.40270 0.00040 -0.00446 0.00000 -0.00424 3.39846 R3 3.66241 -0.00115 -0.00147 0.00000 -0.00147 3.66094 R4 3.51132 -0.00014 -0.00081 0.00000 -0.00081 3.51052 R5 3.54946 -0.00054 -0.00075 0.00000 -0.00075 3.54871 R6 2.87824 0.00073 -0.00184 0.00000 -0.00211 2.87613 R7 2.06886 -0.00017 -0.00029 0.00000 -0.00029 2.06857 R8 2.06934 0.00007 0.00006 0.00000 0.00006 2.06940 R9 2.94216 0.00156 -0.01728 0.00000 -0.01738 2.92478 R10 2.90983 0.00037 -0.00204 0.00000 -0.00283 2.90700 R11 2.72554 0.00045 0.00264 0.00000 0.00241 2.72795 R12 2.94728 -0.00201 -0.01097 0.00000 -0.01023 2.93705 R13 2.06480 0.00021 0.00110 0.00000 0.00110 2.06590 R14 2.07061 0.00029 0.00296 0.00000 0.00296 2.07357 R15 2.91213 0.00013 0.02111 0.00000 0.02163 2.93376 R16 2.07382 0.00019 -0.00224 0.00000 -0.00224 2.07157 R17 2.06913 0.00017 -0.00018 0.00000 -0.00018 2.06895 R18 2.89326 0.00100 0.01030 0.00000 0.00991 2.90318 R19 2.07066 0.00003 -0.00077 0.00000 -0.00077 2.06989 R20 2.07177 -0.00003 -0.00176 0.00000 -0.00176 2.07001 R21 2.07921 -0.00026 -0.00135 0.00000 -0.00135 2.07786 R22 2.07055 -0.00011 -0.00024 0.00000 -0.00024 2.07030 R23 2.65051 0.00026 -0.00005 0.00000 -0.00006 2.65045 R24 2.66539 -0.00032 -0.00074 0.00000 -0.00074 2.66465 R25 2.64517 -0.00044 -0.00071 0.00000 -0.00071 2.64446 R26 2.04886 -0.00006 0.00048 0.00000 0.00048 2.04935 R27 2.63129 0.00021 0.00019 0.00000 0.00019 2.63148 R28 2.05504 -0.00009 -0.00003 0.00000 -0.00003 2.05501 R29 2.64031 -0.00030 -0.00042 0.00000 -0.00042 2.63989 R30 2.05414 -0.00007 -0.00005 0.00000 -0.00005 2.05409 R31 2.63464 0.00007 -0.00004 0.00000 -0.00004 2.63460 R32 2.05511 -0.00008 -0.00003 0.00000 -0.00003 2.05508 R33 2.05437 -0.00007 0.00027 0.00000 0.00027 2.05464 R34 2.65250 -0.00028 0.00048 0.00000 0.00048 2.65298 R35 2.65784 -0.00047 -0.00132 0.00000 -0.00132 2.65652 R36 2.63937 0.00008 -0.00088 0.00000 -0.00088 2.63849 R37 2.04630 0.00008 0.00047 0.00000 0.00047 2.04677 R38 2.63546 -0.00021 0.00001 0.00000 0.00001 2.63547 R39 2.05432 -0.00009 -0.00012 0.00000 -0.00012 2.05420 R40 2.63714 0.00011 -0.00058 0.00000 -0.00058 2.63656 R41 2.05412 -0.00004 -0.00004 0.00000 -0.00004 2.05409 R42 2.63576 -0.00025 0.00029 0.00000 0.00029 2.63605 R43 2.05432 -0.00010 -0.00012 0.00000 -0.00012 2.05420 R44 2.04842 -0.00023 -0.00062 0.00000 -0.00062 2.04780 R45 2.65273 -0.00015 -0.00097 0.00000 -0.00097 2.65175 R46 2.64324 0.00084 0.00135 0.00000 0.00135 2.64459 R47 2.63599 -0.00000 0.00006 0.00000 0.00006 2.63605 R48 2.05196 0.00013 0.00026 0.00000 0.00026 2.05222 R49 2.63958 -0.00010 -0.00065 0.00000 -0.00065 2.63893 R50 2.05442 -0.00007 -0.00011 0.00000 -0.00011 2.05431 R51 2.63519 0.00027 0.00056 0.00000 0.00056 2.63575 R52 2.05423 -0.00007 -0.00008 0.00000 -0.00008 2.05415 R53 2.64134 -0.00055 -0.00124 0.00000 -0.00124 2.64010 R54 2.05449 -0.00009 -0.00005 0.00000 -0.00005 2.05444 R55 2.04734 0.00043 -0.00002 0.00000 -0.00002 2.04732 A1 1.27964 0.00058 0.00407 0.00000 0.00416 1.28380 A2 1.60804 -0.00006 -0.00812 0.00000 -0.00818 1.59986 A3 1.94804 -0.00037 0.00580 0.00000 0.00578 1.95383 A4 2.47080 -0.00058 -0.01073 0.00000 -0.01063 2.46018 A5 2.76584 0.00059 0.00210 0.00000 0.00216 2.76800 A6 1.71477 -0.00028 -0.00016 0.00000 -0.00018 1.71459 A7 1.52372 -0.00059 0.00496 0.00000 0.00484 1.52856 A8 1.77871 -0.00027 -0.00385 0.00000 -0.00387 1.77484 A9 1.66067 0.00015 -0.00331 0.00000 -0.00321 1.65747 A10 1.80934 0.00098 0.01039 0.00000 0.01037 1.81971 A11 1.58993 -0.00045 -0.00402 0.00000 -0.00426 1.58567 A12 1.96910 0.00034 0.00573 0.00000 0.00586 1.97496 A13 1.96396 -0.00006 -0.00686 0.00000 -0.00684 1.95713 A14 2.02843 0.00023 0.00649 0.00000 0.00655 2.03498 A15 2.01150 0.00006 -0.00342 0.00000 -0.00332 2.00818 A16 1.88875 -0.00013 0.00111 0.00000 0.00104 1.88979 A17 2.05164 0.00041 0.00186 0.00000 0.00050 2.05213 A18 2.05293 -0.00001 0.00459 0.00000 0.00360 2.05652 A19 1.68920 0.00050 0.00487 0.00000 0.00534 1.69454 A20 1.80341 -0.00030 -0.01254 0.00000 -0.01025 1.79316 A21 1.95517 -0.00047 0.00077 0.00000 0.00064 1.95581 A22 1.91228 -0.00017 0.00203 0.00000 0.00158 1.91386 A23 1.84741 0.00039 -0.00122 0.00000 0.00533 1.85273 A24 1.91030 -0.00002 0.02611 0.00000 0.02398 1.93428 A25 1.93979 -0.00001 -0.02842 0.00000 -0.03019 1.90961 A26 1.96908 -0.00056 0.00658 0.00000 0.00471 1.97378 A27 1.93872 -0.00035 -0.01185 0.00000 -0.01347 1.92525 A28 1.85987 0.00053 0.00746 0.00000 0.00843 1.86831 A29 1.81898 0.00082 0.01981 0.00000 0.02707 1.84605 A30 1.91570 -0.00056 0.01166 0.00000 0.00989 1.92559 A31 1.98578 -0.00061 -0.02996 0.00000 -0.03208 1.95371 A32 1.90602 -0.00041 0.02596 0.00000 0.02404 1.93006 A33 1.97968 0.00002 -0.03190 0.00000 -0.03404 1.94563 A34 1.85730 0.00069 0.00569 0.00000 0.00674 1.86404 A35 1.77359 0.00013 0.04053 0.00000 0.04600 1.81959 A36 1.97893 0.00041 -0.00829 0.00000 -0.01054 1.96839 A37 1.92780 -0.00065 -0.00851 0.00000 -0.00938 1.91842 A38 1.99943 0.00018 -0.02138 0.00000 -0.02309 1.97633 A39 1.89715 -0.00041 0.00393 0.00000 0.00245 1.89960 A40 1.88443 0.00025 -0.00501 0.00000 -0.00402 1.88042 A41 1.77797 0.00035 0.02178 0.00000 0.02487 1.80285 A42 1.91798 -0.00053 -0.00877 0.00000 -0.00918 1.90880 A43 1.95560 0.00010 -0.00096 0.00000 -0.00239 1.95321 A44 1.92523 -0.00066 0.00245 0.00000 0.00215 1.92738 A45 2.00169 0.00042 -0.01198 0.00000 -0.01340 1.98829 A46 1.88372 0.00026 -0.00203 0.00000 -0.00149 1.88224 A47 1.71787 -0.00061 -0.00380 0.00000 -0.00409 1.71378 A48 2.15156 0.00017 -0.00181 0.00000 -0.00179 2.14977 A49 2.08275 -0.00040 -0.00167 0.00000 -0.00165 2.08110 A50 2.03897 0.00022 0.00091 0.00000 0.00092 2.03989 A51 2.12282 -0.00017 -0.00060 0.00000 -0.00061 2.12222 A52 2.09562 -0.00004 -0.00009 0.00000 -0.00009 2.09553 A53 2.06472 0.00021 0.00070 0.00000 0.00070 2.06542 A54 2.10154 0.00001 0.00004 0.00000 0.00004 2.10159 A55 2.08473 0.00002 0.00008 0.00000 0.00008 2.08481 A56 2.09691 -0.00003 -0.00013 0.00000 -0.00013 2.09679 A57 2.07908 0.00008 0.00023 0.00000 0.00023 2.07931 A58 2.10352 -0.00005 -0.00045 0.00000 -0.00045 2.10307 A59 2.10055 -0.00002 0.00023 0.00000 0.00023 2.10077 A60 2.09612 0.00000 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0.07862 0.00000 0.07869 -2.81344 D34 0.24913 0.00040 0.08468 0.00000 0.08475 0.33388 D35 2.36909 -0.00023 0.05574 0.00000 0.05567 2.42476 D36 -0.77284 -0.00024 0.06180 0.00000 0.06174 -0.71111 D37 -1.14673 0.00031 0.05815 0.00000 0.05814 -1.08859 D38 1.99453 0.00030 0.06422 0.00000 0.06421 2.05873 D39 0.66150 0.00022 0.05477 0.00000 0.05478 0.71629 D40 -2.48043 0.00020 0.06084 0.00000 0.06085 -2.41958 D41 -1.99458 -0.00007 -0.01287 0.00000 -0.01243 -2.00701 D42 2.11560 -0.00001 -0.00042 0.00000 -0.00110 2.11451 D43 0.08599 -0.00013 -0.00787 0.00000 -0.00788 0.07811 D44 0.03387 0.00013 -0.00683 0.00000 -0.00636 0.02751 D45 -2.13913 0.00018 0.00562 0.00000 0.00497 -2.13416 D46 2.11444 0.00007 -0.00183 0.00000 -0.00181 2.11263 D47 2.27033 0.00022 -0.00218 0.00000 -0.00165 2.26868 D48 0.09733 0.00028 0.01027 0.00000 0.00968 0.10702 D49 -1.93229 0.00016 0.00282 0.00000 0.00290 -1.92938 D50 -2.59533 0.00026 -0.20152 0.00000 -0.20156 -2.79689 D51 1.56102 0.00070 -0.22382 0.00000 -0.22431 1.33672 D52 -0.48858 0.00007 -0.23140 0.00000 -0.23092 -0.71950 D53 -0.30234 0.00029 -0.20508 0.00000 -0.20548 -0.50781 D54 -2.42917 0.00074 -0.22738 0.00000 -0.22822 -2.65739 D55 1.80441 0.00010 -0.23496 0.00000 -0.23484 1.56958 D56 1.75443 -0.00032 -0.20956 0.00000 -0.20924 1.54519 D57 -0.37240 0.00013 -0.23187 0.00000 -0.23199 -0.60439 D58 -2.42201 -0.00051 -0.23945 0.00000 -0.23860 -2.66061 D59 2.99900 -0.00090 0.01682 0.00000 0.01768 3.01668 D60 0.95784 -0.00010 0.00660 0.00000 0.00637 0.96421 D61 -1.13627 -0.00013 0.01561 0.00000 0.01590 -1.12037 D62 0.70678 -0.00118 0.02206 0.00000 0.02348 0.73025 D63 -1.33438 -0.00038 0.01184 0.00000 0.01216 -1.32222 D64 2.85470 -0.00041 0.02085 0.00000 0.02169 2.87639 D65 -1.37975 -0.00038 0.02698 0.00000 0.02752 -1.35222 D66 2.86228 0.00042 0.01676 0.00000 0.01621 2.87849 D67 0.76817 0.00038 0.02576 0.00000 0.02574 0.79391 D68 -0.09226 0.00016 0.00835 0.00000 0.00836 -0.08390 D69 2.06158 0.00072 0.01359 0.00000 0.01223 2.07380 D70 -2.23092 -0.00002 -0.00004 0.00000 0.00105 -2.22987 D71 -0.21127 0.00041 0.30845 0.00000 0.30859 0.09731 D72 1.82815 0.00011 0.35631 0.00000 0.35691 2.18506 D73 -2.37625 0.00018 0.35192 0.00000 0.35135 -2.02491 D74 1.87739 0.00033 0.34377 0.00000 0.34445 2.22184 D75 -2.36638 0.00002 0.39164 0.00000 0.39278 -1.97360 D76 -0.28759 0.00010 0.38724 0.00000 0.38721 0.09962 D77 -2.31872 0.00038 0.34941 0.00000 0.34895 -1.96976 D78 -0.27930 0.00008 0.39727 0.00000 0.39728 0.11799 D79 1.79949 0.00015 0.39288 0.00000 0.39171 2.19120 D80 0.64686 -0.00108 -0.29398 0.00000 -0.29396 0.35290 D81 2.80146 -0.00055 -0.29789 0.00000 -0.29758 2.50388 D82 -1.36403 -0.00041 -0.31597 0.00000 -0.31664 -1.68067 D83 -1.39927 -0.00066 -0.33226 0.00000 -0.33263 -1.73191 D84 0.75534 -0.00014 -0.33616 0.00000 -0.33626 0.41908 D85 2.87303 -0.00000 -0.35424 0.00000 -0.35531 2.51772 D86 2.81577 -0.00126 -0.33617 0.00000 -0.33546 2.48031 D87 -1.31281 -0.00073 -0.34008 0.00000 -0.33908 -1.65189 D88 0.80488 -0.00060 -0.35816 0.00000 -0.35814 0.44675 D89 -0.84363 0.00143 0.17037 0.00000 0.16934 -0.67429 D90 1.19228 0.00072 0.17288 0.00000 0.17283 1.36511 D91 -2.95987 0.00086 0.16352 0.00000 0.16291 -2.79696 D92 -2.98423 0.00074 0.16529 0.00000 0.16413 -2.82010 D93 -0.94833 0.00003 0.16779 0.00000 0.16763 -0.78070 D94 1.18271 0.00017 0.15843 0.00000 0.15770 1.34042 D95 1.18975 0.00060 0.18277 0.00000 0.18258 1.37233 D96 -3.05753 -0.00011 0.18528 0.00000 0.18608 -2.87145 D97 -0.92649 0.00003 0.17591 0.00000 0.17615 -0.75034 D98 -3.01065 0.00014 0.01788 0.00000 0.01788 -2.99276 D99 0.12327 0.00013 0.01905 0.00000 0.01905 0.14232 D100 -0.02112 0.00004 -0.00036 0.00000 -0.00035 -0.02147 D101 3.11280 0.00003 0.00081 0.00000 0.00081 3.11361 D102 3.03144 -0.00010 -0.01860 0.00000 -0.01860 3.01284 D103 -0.11959 -0.00017 -0.02071 0.00000 -0.02071 -0.14030 D104 0.03563 -0.00005 -0.00108 0.00000 -0.00109 0.03454 D105 -3.11540 -0.00012 -0.00320 0.00000 -0.00320 -3.11860 D106 -0.00363 0.00000 0.00159 0.00000 0.00158 -0.00204 D107 3.13885 -0.00002 0.00147 0.00000 0.00147 3.14032 D108 -3.13768 0.00002 0.00044 0.00000 0.00044 -3.13724 D109 0.00480 -0.00001 0.00033 0.00000 0.00033 0.00513 D110 0.01499 -0.00004 -0.00138 0.00000 -0.00138 0.01362 D111 -3.13662 0.00002 -0.00060 0.00000 -0.00060 -3.13722 D112 -3.12750 -0.00001 -0.00126 0.00000 -0.00126 -3.12876 D113 0.00408 0.00005 -0.00049 0.00000 -0.00049 0.00359 D114 -0.00081 0.00003 -0.00003 0.00000 -0.00003 -0.00085 D115 3.13435 0.00005 0.00088 0.00000 0.00088 3.13523 D116 -3.13240 -0.00003 -0.00080 0.00000 -0.00080 -3.13320 D117 0.00276 -0.00000 0.00011 0.00000 0.00011 0.00287 D118 -0.02534 0.00002 0.00131 0.00000 0.00131 -0.02403 D119 3.12553 0.00009 0.00340 0.00000 0.00340 3.12893 D120 3.12266 -0.00001 0.00040 0.00000 0.00040 3.12306 D121 -0.00966 0.00006 0.00249 0.00000 0.00249 -0.00717 D122 3.09657 0.00012 -0.00006 0.00000 -0.00006 3.09651 D123 -0.02925 0.00003 -0.00500 0.00000 -0.00500 -0.03426 D124 0.02541 0.00000 0.00122 0.00000 0.00123 0.02664 D125 -3.10041 -0.00008 -0.00372 0.00000 -0.00372 -3.10413 D126 -3.09575 -0.00005 -0.00243 0.00000 -0.00244 -3.09819 D127 0.04054 -0.00007 -0.01038 0.00000 -0.01038 0.03016 D128 -0.01998 0.00002 -0.00421 0.00000 -0.00421 -0.02419 D129 3.11632 -0.00001 -0.01216 0.00000 -0.01216 3.10416 D130 -0.01259 -0.00002 0.00223 0.00000 0.00223 -0.01036 D131 3.13723 -0.00005 0.00032 0.00000 0.00031 3.13754 D132 3.11346 0.00006 0.00710 0.00000 0.00710 3.12056 D133 -0.01990 0.00003 0.00519 0.00000 0.00518 -0.01472 D134 -0.00627 0.00001 -0.00272 0.00000 -0.00273 -0.00900 D135 -3.13877 -0.00002 -0.00255 0.00000 -0.00255 -3.14132 D136 3.12703 0.00005 -0.00080 0.00000 -0.00080 3.12623 D137 -0.00547 0.00002 -0.00062 0.00000 -0.00062 -0.00609 D138 0.01170 0.00001 -0.00026 0.00000 -0.00026 0.01145 D139 -3.12693 -0.00001 0.00209 0.00000 0.00209 -3.12485 D140 -3.13899 0.00004 -0.00044 0.00000 -0.00044 -3.13942 D141 0.00556 0.00003 0.00191 0.00000 0.00191 0.00747 D142 0.00161 -0.00002 0.00379 0.00000 0.00379 0.00540 D143 -3.13458 0.00000 0.01186 0.00000 0.01186 -3.12271 D144 3.14027 -0.00001 0.00146 0.00000 0.00146 -3.14146 D145 0.00408 0.00001 0.00953 0.00000 0.00953 0.01361 D146 -3.12956 -0.00006 0.00534 0.00000 0.00533 -3.12423 D147 0.00524 -0.00004 0.00634 0.00000 0.00633 0.01157 D148 0.01236 -0.00005 -0.00052 0.00000 -0.00052 0.01183 D149 -3.13603 -0.00003 0.00048 0.00000 0.00048 -3.13555 D150 -3.13229 0.00002 -0.00510 0.00000 -0.00510 -3.13740 D151 0.03781 -0.00001 -0.00692 0.00000 -0.00693 0.03089 D152 0.00896 0.00001 0.00094 0.00000 0.00094 0.00990 D153 -3.10412 -0.00002 -0.00089 0.00000 -0.00089 -3.10501 D154 -0.02262 0.00004 -0.00017 0.00000 -0.00017 -0.02279 D155 3.11948 0.00007 0.00110 0.00000 0.00110 3.12058 D156 3.12572 0.00002 -0.00117 0.00000 -0.00117 3.12455 D157 -0.01536 0.00005 0.00010 0.00000 0.00010 -0.01527 D158 0.01136 0.00001 0.00046 0.00000 0.00046 0.01182 D159 -3.13663 0.00003 0.00127 0.00000 0.00127 -3.13536 D160 -3.13074 -0.00002 -0.00082 0.00000 -0.00082 -3.13156 D161 0.00445 -0.00000 -0.00000 0.00000 -0.00000 0.00445 D162 0.00985 -0.00004 -0.00005 0.00000 -0.00005 0.00979 D163 3.13708 -0.00001 0.00009 0.00000 0.00009 3.13717 D164 -3.12535 -0.00006 -0.00087 0.00000 -0.00087 -3.12621 D165 0.00189 -0.00004 -0.00073 0.00000 -0.00073 0.00116 D166 -0.02013 0.00003 -0.00066 0.00000 -0.00066 -0.02079 D167 3.09290 0.00007 0.00112 0.00000 0.00112 3.09402 D168 3.13576 0.00000 -0.00080 0.00000 -0.00080 3.13496 D169 -0.03439 0.00003 0.00097 0.00000 0.00097 -0.03342 Item Value Threshold Converged? Maximum Force 0.002006 0.000450 NO RMS Force 0.000387 0.000300 NO Maximum Displacement 1.072790 0.001800 NO RMS Displacement 0.120763 0.001200 NO Predicted change in Energy=-2.043479D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C24H25OP Framework group C1[X(C24H25OP)] Deg. of freedom 147 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 -0.001130 0.020827 -0.238084 2 6 0 -0.937535 -0.227174 -1.886308 3 6 0 -2.243320 0.206980 -1.236028 4 6 0 -3.371517 -0.846321 -1.121189 5 6 0 -4.689286 -0.047968 -0.916933 6 6 0 -4.303033 1.448530 -1.063533 7 6 0 -2.973416 1.422442 -1.832713 8 1 0 -3.152907 1.250302 -2.903777 9 1 0 -2.385215 2.341459 -1.734346 10 1 0 -5.078853 2.039964 -1.561599 11 1 0 -4.131265 1.888160 -0.075036 12 1 0 -5.427850 -0.331520 -1.675775 13 1 0 -5.143591 -0.251014 0.058289 14 1 0 -3.165881 -1.549204 -0.309514 15 1 0 -3.420305 -1.431049 -2.048417 16 8 0 -1.693513 0.555232 0.052510 17 1 0 -0.892754 -1.256456 -2.256187 18 1 0 -0.568486 0.437389 -2.674569 19 6 0 1.714631 -0.133371 -1.124350 20 6 0 2.662956 0.899775 -1.145727 21 6 0 3.813502 0.822560 -1.938554 22 6 0 4.048278 -0.296703 -2.733056 23 6 0 3.112347 -1.333768 -2.740748 24 6 0 1.961183 -1.242354 -1.959613 25 1 0 1.247253 -2.061503 -1.997698 26 1 0 3.275960 -2.212947 -3.359566 27 1 0 4.943507 -0.359904 -3.346321 28 1 0 4.525334 1.644623 -1.929356 29 1 0 2.511694 1.788651 -0.543160 30 6 0 -0.022523 -1.512729 0.810126 31 6 0 1.042502 -2.425055 0.875793 32 6 0 0.984205 -3.531574 1.725306 33 6 0 -0.132404 -3.741594 2.534053 34 6 0 -1.187786 -2.829851 2.495350 35 6 0 -1.133165 -1.725182 1.645307 36 1 0 -1.943775 -1.006267 1.626171 37 1 0 -2.057193 -2.973147 3.131936 38 1 0 -0.175506 -4.603586 3.194832 39 1 0 1.819913 -4.226059 1.755801 40 1 0 1.929635 -2.274776 0.272861 41 6 0 0.545330 1.378160 0.938997 42 6 0 1.569817 1.112638 1.860425 43 6 0 1.987241 2.090262 2.763673 44 6 0 1.404463 3.359107 2.741247 45 6 0 0.394240 3.636708 1.820491 46 6 0 -0.040950 2.648877 0.933563 47 1 0 -0.856065 2.857571 0.251082 48 1 0 -0.067873 4.620530 1.798767 49 1 0 1.732462 4.124017 3.440477 50 1 0 2.768841 1.860585 3.483477 51 1 0 2.043428 0.135548 1.879329 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2135635 0.1694897 0.1591096 Standard basis: 6-31G(d) (6D, 7F) There are 444 symmetry adapted cartesian basis functions of A symmetry. There are 444 symmetry adapted basis functions of A symmetry. 444 basis functions, 852 primitive gaussians, 444 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2520.8235142256 Hartrees. NAtoms= 51 NActive= 51 NUniq= 51 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= 444 RedAO= T EigKep= 4.79D-04 NBF= 444 NBsUse= 444 1.00D-06 EigRej= -1.00D+00 NBFU= 444 Initial guess from the checkpoint file: "/scratch/webmo-5066/610391/Gau-1195.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999845 -0.014242 0.007582 -0.007029 Ang= -2.02 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1346.14178068 A.U. after 12 cycles NFock= 12 Conv=0.79D-08 -V/T= 2.0083 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 -0.000838248 0.000790849 0.000371358 2 6 -0.000529733 0.000620525 -0.000288022 3 6 0.000853613 0.000010764 -0.000710488 4 6 -0.000941117 -0.000331840 0.000318692 5 6 0.000396185 0.000120818 0.000392711 6 6 -0.000280171 0.000104740 -0.000670516 7 6 -0.000260937 -0.000217228 0.000680147 8 1 -0.000048365 -0.000006829 0.000122121 9 1 -0.000029772 0.000023654 0.000110253 10 1 0.000024785 0.000028182 -0.000148236 11 1 0.000085090 0.000049581 -0.000006373 12 1 0.000110802 -0.000363399 -0.000211358 13 1 0.000240495 0.000190810 0.000181680 14 1 -0.000253590 0.000178656 0.000355187 15 1 0.000145172 0.000159194 -0.000084469 16 8 0.001255351 -0.001152952 -0.000358570 17 1 -0.000181131 0.000316924 -0.000079291 18 1 0.000199891 0.000072366 -0.000061567 19 6 -0.000007161 -0.001058444 -0.000206854 20 6 0.000004391 0.000524005 -0.000085182 21 6 0.000263016 0.000022423 -0.000094981 22 6 -0.000147986 -0.000056835 0.000203967 23 6 -0.000158693 0.000173014 0.000047190 24 6 0.000395627 -0.000000233 0.000216674 25 1 -0.000067417 -0.000091770 -0.000065627 26 1 0.000032860 0.000006619 -0.000035852 27 1 0.000006965 -0.000064624 -0.000051961 28 1 -0.000026866 -0.000014083 0.000079416 29 1 0.000001718 -0.000168407 -0.000000502 30 6 0.000298514 -0.000394660 0.000120411 31 6 0.000109037 0.000463491 -0.000257861 32 6 -0.000055636 -0.000271923 -0.000155840 33 6 -0.000223713 -0.000000497 -0.000064396 34 6 0.000187698 0.000056221 0.000056391 35 6 -0.000033825 -0.000107823 0.000192090 36 1 -0.000161084 0.000098505 -0.000089398 37 1 -0.000054944 0.000028494 -0.000023859 38 1 0.000024307 0.000004088 0.000022726 39 1 0.000045020 -0.000020002 0.000046957 40 1 0.000016998 -0.000195609 -0.000022672 41 6 -0.001211577 0.000061235 0.000402049 42 6 0.000169223 0.000359159 -0.000330323 43 6 -0.000077003 -0.000089718 0.000029122 44 6 0.000154767 0.000048106 0.000023747 45 6 0.000089531 0.000040046 -0.000131901 46 6 0.000594509 0.000247450 0.000086442 47 1 0.000057051 0.000014718 0.000027584 48 1 -0.000052066 -0.000055154 0.000100689 49 1 -0.000084983 0.000006375 -0.000005042 50 1 -0.000048611 0.000014740 0.000069068 51 1 0.000012011 -0.000173723 -0.000015532 ------------------------------------------------------------------- Cartesian Forces: Max 0.001255351 RMS 0.000314452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000971763 RMS 0.000163796 Search for a local minimum. Step number 37 out of a maximum of 306 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 23 24 26 28 29 33 35 36 37 DE= -1.39D-03 DEPred=-2.04D-03 R= 6.79D-01 TightC=F SS= 1.41D+00 RLast= 1.74D+00 DXNew= 1.2613D+00 5.2317D+00 Trust test= 6.79D-01 RLast= 1.74D+00 DXMaxT set to 1.26D+00 ITU= 1 -1 1 -1 1 -1 1 1 1 -1 1 -1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00007 0.00075 0.00177 0.00542 0.00696 Eigenvalues --- 0.00990 0.01219 0.01638 0.01786 0.01901 Eigenvalues --- 0.02014 0.02077 0.02569 0.02680 0.02785 Eigenvalues --- 0.02827 0.02845 0.02850 0.02853 0.02854 Eigenvalues --- 0.02855 0.02856 0.02856 0.02856 0.02856 Eigenvalues --- 0.02857 0.02857 0.02858 0.02859 0.02859 Eigenvalues --- 0.02863 0.02871 0.02876 0.02887 0.02978 Eigenvalues --- 0.03082 0.03279 0.03600 0.03964 0.04143 Eigenvalues --- 0.04310 0.04687 0.04823 0.04934 0.05273 Eigenvalues --- 0.05419 0.05485 0.05575 0.05780 0.06149 Eigenvalues --- 0.06858 0.06963 0.07175 0.07281 0.07476 Eigenvalues --- 0.08824 0.09241 0.10028 0.11156 0.11846 Eigenvalues --- 0.12002 0.12686 0.14209 0.15683 0.15925 Eigenvalues --- 0.15992 0.15994 0.15998 0.16000 0.16000 Eigenvalues --- 0.16002 0.16007 0.16015 0.16058 0.16076 Eigenvalues --- 0.16114 0.16149 0.16185 0.19437 0.19895 Eigenvalues --- 0.20111 0.20868 0.21892 0.21982 0.22007 Eigenvalues --- 0.22018 0.22020 0.22054 0.22247 0.22746 Eigenvalues --- 0.23420 0.23721 0.24196 0.25775 0.26574 Eigenvalues --- 0.27163 0.27645 0.28100 0.28608 0.29321 Eigenvalues --- 0.29813 0.30445 0.31510 0.31944 0.31972 Eigenvalues --- 0.31987 0.32050 0.32085 0.32130 0.32167 Eigenvalues --- 0.32295 0.32344 0.32609 0.32952 0.33239 Eigenvalues --- 0.33242 0.33246 0.33249 0.33254 0.33258 Eigenvalues --- 0.33263 0.33270 0.33369 0.33611 0.33876 Eigenvalues --- 0.34133 0.34205 0.36350 0.39960 0.50244 Eigenvalues --- 0.50438 0.50593 0.50781 0.51187 0.51661 Eigenvalues --- 0.55695 0.55833 0.56016 0.56574 0.56683 Eigenvalues --- 0.56744 0.56756 0.56779 0.56796 0.56851 Eigenvalues --- 0.56993 0.57241 Eigenvalue 1 is 6.72D-05 Eigenvector: D14 D78 D75 D79 D76 1 -0.23523 0.17935 0.17440 0.17360 0.16865 D77 D72 D17 D74 D73 1 0.16440 0.16237 -0.16209 0.15944 0.15662 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-1.23207888D-03. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T RFO-DIIS coefs: -0.99708 -0.45409 3.00000 0.61243 -1.82169 RFO-DIIS coefs: 1.22095 -0.56051 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.04763298 RMS(Int)= 0.00152162 Iteration 2 RMS(Cart)= 0.00230303 RMS(Int)= 0.00067028 Iteration 3 RMS(Cart)= 0.00000619 RMS(Int)= 0.00067028 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00067028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.61279 -0.00037 0.01171 -0.03630 -0.02282 3.58997 R2 3.39846 0.00097 -0.02104 0.04333 0.02388 3.42234 R3 3.66094 -0.00065 -0.00895 0.01536 0.00641 3.66735 R4 3.51052 0.00031 -0.00369 0.00954 0.00586 3.51637 R5 3.54871 -0.00022 0.00799 -0.01777 -0.00979 3.53892 R6 2.87613 0.00058 0.00310 0.00276 0.00376 2.87989 R7 2.06857 -0.00006 -0.00039 0.00115 0.00076 2.06933 R8 2.06940 0.00003 0.00031 -0.00060 -0.00029 2.06911 R9 2.92478 0.00031 0.00615 -0.00291 0.00366 2.92844 R10 2.90700 -0.00017 -0.00095 -0.00076 -0.00187 2.90513 R11 2.72795 0.00043 0.00609 -0.00945 -0.00545 2.72250 R12 2.93705 0.00070 -0.00055 0.00063 0.00051 2.93757 R13 2.06590 -0.00028 0.00021 0.00010 0.00032 2.06622 R14 2.07357 -0.00016 -0.00091 0.00029 -0.00063 2.07294 R15 2.93376 0.00007 -0.00687 0.00409 -0.00297 2.93079 R16 2.07157 -0.00014 0.00103 -0.00051 0.00052 2.07210 R17 2.06895 -0.00011 0.00040 -0.00024 0.00017 2.06912 R18 2.90318 -0.00026 -0.00244 0.00090 -0.00205 2.90112 R19 2.06989 -0.00008 0.00031 -0.00004 0.00027 2.07016 R20 2.07001 0.00004 0.00107 -0.00074 0.00033 2.07034 R21 2.07786 0.00012 0.00030 -0.00018 0.00013 2.07799 R22 2.07030 -0.00004 -0.00003 -0.00008 -0.00011 2.07020 R23 2.65045 0.00024 0.00048 0.00022 0.00068 2.65113 R24 2.66465 -0.00012 -0.00078 0.00103 0.00023 2.66488 R25 2.64446 -0.00008 -0.00097 0.00165 0.00068 2.64515 R26 2.04935 -0.00005 -0.00080 0.00074 -0.00006 2.04929 R27 2.63148 0.00023 0.00010 0.00018 0.00029 2.63177 R28 2.05501 -0.00005 -0.00007 -0.00002 -0.00008 2.05492 R29 2.63989 -0.00006 -0.00066 0.00087 0.00023 2.64012 R30 2.05409 -0.00004 -0.00000 -0.00005 -0.00006 2.05403 R31 2.63460 0.00015 -0.00006 0.00052 0.00046 2.63506 R32 2.05508 -0.00005 -0.00002 -0.00000 -0.00002 2.05506 R33 2.05464 0.00005 -0.00033 0.00124 0.00091 2.05555 R34 2.65298 0.00012 -0.00175 0.00298 0.00122 2.65420 R35 2.65652 -0.00013 -0.00068 0.00189 0.00119 2.65771 R36 2.63849 0.00028 0.00018 0.00034 0.00052 2.63901 R37 2.04677 -0.00016 0.00083 -0.00153 -0.00071 2.04606 R38 2.63547 -0.00010 -0.00026 0.00020 -0.00005 2.63542 R39 2.05420 -0.00006 0.00005 -0.00016 -0.00010 2.05410 R40 2.63656 0.00012 0.00039 -0.00027 0.00013 2.63669 R41 2.05409 -0.00002 -0.00001 0.00002 0.00001 2.05409 R42 2.63605 -0.00004 -0.00039 0.00029 -0.00010 2.63595 R43 2.05420 -0.00006 0.00001 -0.00008 -0.00007 2.05413 R44 2.04780 -0.00016 0.00093 -0.00199 -0.00107 2.04673 R45 2.65175 0.00013 -0.00110 0.00291 0.00179 2.65355 R46 2.64459 0.00070 0.00041 -0.00159 -0.00118 2.64340 R47 2.63605 -0.00011 0.00043 -0.00219 -0.00176 2.63429 R48 2.05222 0.00008 0.00055 -0.00065 -0.00010 2.05211 R49 2.63893 0.00012 -0.00042 0.00206 0.00165 2.64057 R50 2.05431 -0.00005 0.00012 -0.00026 -0.00015 2.05416 R51 2.63575 0.00001 0.00029 -0.00189 -0.00158 2.63416 R52 2.05415 -0.00003 0.00000 -0.00005 -0.00005 2.05411 R53 2.64010 0.00002 -0.00083 0.00292 0.00209 2.64220 R54 2.05444 -0.00006 0.00017 -0.00043 -0.00026 2.05418 R55 2.04732 0.00005 0.00084 -0.00137 -0.00053 2.04679 A1 1.28380 0.00023 0.00290 -0.00160 -0.00077 1.28303 A2 1.59986 -0.00014 0.00621 -0.00811 -0.00387 1.59599 A3 1.95383 0.00034 -0.03481 0.07274 0.03756 1.99139 A4 2.46018 -0.00045 0.04464 -0.09188 -0.04573 2.41445 A5 2.76800 0.00021 -0.03245 0.05902 0.02829 2.79629 A6 1.71459 -0.00022 0.02335 -0.04597 -0.02308 1.69151 A7 1.52856 -0.00023 -0.00705 0.01780 0.00880 1.53735 A8 1.77484 0.00004 0.01311 -0.02396 -0.01171 1.76312 A9 1.65747 0.00010 -0.00462 0.00643 0.00546 1.66293 A10 1.81971 0.00012 -0.01385 0.02496 0.01016 1.82987 A11 1.58567 0.00009 -0.00674 0.01357 0.00811 1.59378 A12 1.97496 0.00000 0.01036 -0.02968 -0.01942 1.95555 A13 1.95713 -0.00011 -0.00007 0.00933 0.00892 1.96605 A14 2.03498 -0.00005 0.00234 -0.00572 -0.00400 2.03098 A15 2.00818 0.00007 -0.00715 0.01764 0.01077 2.01896 A16 1.88979 0.00000 0.00032 -0.00397 -0.00350 1.88630 A17 2.05213 -0.00012 0.00433 -0.00762 -0.00416 2.04797 A18 2.05652 -0.00013 -0.00763 0.00444 -0.00321 2.05331 A19 1.69454 0.00010 -0.00161 0.00104 -0.00095 1.69359 A20 1.79316 0.00006 0.01063 -0.00958 0.00231 1.79547 A21 1.95581 0.00012 -0.00510 0.00600 0.00085 1.95667 A22 1.91386 -0.00002 -0.00277 0.00866 0.00591 1.91977 A23 1.85273 -0.00030 0.00105 -0.00839 -0.00346 1.84927 A24 1.93428 0.00003 -0.01300 0.00639 -0.00792 1.92636 A25 1.90961 0.00010 0.01361 -0.00132 0.01141 1.92102 A26 1.97378 0.00014 -0.00987 0.00677 -0.00406 1.96973 A27 1.92525 0.00014 0.00839 -0.00085 0.00653 1.93179 A28 1.86831 -0.00011 0.00026 -0.00267 -0.00189 1.86642 A29 1.84605 -0.00013 -0.00255 -0.00204 -0.00146 1.84459 A30 1.92559 0.00007 -0.00303 0.00120 -0.00273 1.92286 A31 1.95371 0.00020 0.00390 0.00314 0.00619 1.95989 A32 1.93006 0.00012 -0.01094 0.00485 -0.00712 1.92295 A33 1.94563 -0.00008 0.01151 -0.00231 0.00840 1.95404 A34 1.86404 -0.00017 0.00061 -0.00455 -0.00348 1.86056 A35 1.81959 0.00012 -0.01277 0.00083 -0.01038 1.80922 A36 1.96839 -0.00011 0.00138 0.00024 0.00080 1.96920 A37 1.91842 0.00012 0.00391 0.00047 0.00427 1.92269 A38 1.97633 -0.00008 0.00160 0.00161 0.00282 1.97915 A39 1.89960 0.00001 0.00428 -0.00158 0.00217 1.90178 A40 1.88042 -0.00004 0.00164 -0.00155 0.00038 1.88080 A41 1.80285 -0.00003 -0.00059 -0.00990 -0.00932 1.79352 A42 1.90880 0.00011 0.00043 0.00380 0.00426 1.91306 A43 1.95321 -0.00007 -0.00313 0.00438 0.00053 1.95374 A44 1.92738 0.00015 -0.00225 0.00468 0.00232 1.92970 A45 1.98829 -0.00012 0.00451 -0.00191 0.00206 1.99035 A46 1.88224 -0.00002 0.00082 -0.00083 0.00017 1.88241 A47 1.71378 -0.00042 0.00454 -0.01279 -0.00667 1.70711 A48 2.14977 0.00004 0.00146 -0.00408 -0.00248 2.14729 A49 2.08110 -0.00019 -0.00054 0.00148 0.00111 2.08222 A50 2.03989 0.00013 0.00084 -0.00225 -0.00134 2.03855 A51 2.12222 -0.00009 -0.00091 0.00186 0.00091 2.12313 A52 2.09553 -0.00010 0.00043 -0.00105 -0.00060 2.09494 A53 2.06542 0.00019 0.00048 -0.00082 -0.00031 2.06510 A54 2.10159 -0.00002 0.00035 -0.00069 -0.00034 2.10124 A55 2.08481 0.00006 -0.00019 0.00066 0.00047 2.08528 A56 2.09679 -0.00003 -0.00016 0.00003 -0.00013 2.09666 A57 2.07931 0.00005 0.00019 -0.00031 -0.00011 2.07919 A58 2.10307 -0.00002 -0.00024 0.00085 0.00060 2.10366 A59 2.10077 -0.00004 0.00005 -0.00052 -0.00048 2.10030 A60 2.09605 -0.00001 -0.00011 0.00003 -0.00008 2.09597 A61 2.09728 0.00000 0.00034 -0.00056 -0.00022 2.09706 A62 2.08984 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0.00189 0.00008 0.00548 D143 -3.12271 0.00003 -0.00604 0.00431 -0.00177 -3.12448 D144 -3.14146 -0.00001 -0.00026 0.00065 0.00039 -3.14107 D145 0.01361 0.00003 -0.00450 0.00306 -0.00146 0.01215 D146 -3.12423 -0.00004 -0.00866 0.01139 0.00296 -3.12128 D147 0.01157 -0.00008 -0.00703 0.00672 -0.00013 0.01144 D148 0.01183 -0.00004 -0.00059 -0.00115 -0.00175 0.01008 D149 -3.13555 -0.00008 0.00104 -0.00582 -0.00484 -3.14039 D150 -3.13740 0.00003 0.00650 -0.00873 -0.00197 -3.13936 D151 0.03089 0.00002 0.00506 -0.00407 0.00120 0.03208 D152 0.00990 0.00002 -0.00131 0.00426 0.00292 0.01282 D153 -3.10501 0.00002 -0.00276 0.00891 0.00608 -3.09892 D154 -0.02279 0.00002 0.00183 -0.00246 -0.00059 -0.02338 D155 3.12058 0.00003 0.00219 -0.00312 -0.00094 3.11964 D156 3.12455 0.00006 0.00021 0.00219 0.00249 3.12704 D157 -0.01527 0.00007 0.00057 0.00152 0.00214 -0.01313 D158 0.01182 0.00002 -0.00116 0.00299 0.00180 0.01361 D159 -3.13536 0.00002 -0.00025 0.00088 0.00061 -3.13476 D160 -3.13156 0.00001 -0.00153 0.00366 0.00215 -3.12941 D161 0.00445 0.00001 -0.00061 0.00155 0.00096 0.00541 D162 0.00979 -0.00003 -0.00073 0.00013 -0.00061 0.00918 D163 3.13717 -0.00001 -0.00063 0.00021 -0.00039 3.13677 D164 -3.12621 -0.00003 -0.00165 0.00225 0.00058 -3.12563 D165 0.00116 -0.00002 -0.00155 0.00233 0.00080 0.00196 D166 -0.02079 0.00001 0.00198 -0.00378 -0.00176 -0.02255 D167 3.09402 0.00002 0.00343 -0.00843 -0.00491 3.08910 D168 3.13496 -0.00001 0.00188 -0.00387 -0.00198 3.13298 D169 -0.03342 0.00000 0.00333 -0.00852 -0.00514 -0.03856 Item Value Threshold Converged? Maximum Force 0.000972 0.000450 NO RMS Force 0.000164 0.000300 YES Maximum Displacement 0.311291 0.001800 NO RMS Displacement 0.047520 0.001200 NO Predicted change in Energy=-1.047639D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C24H25OP Framework group C1[X(C24H25OP)] Deg. of freedom 147 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 -0.000782 0.022935 -0.232044 2 6 0 -0.924129 -0.168520 -1.881208 3 6 0 -2.247564 0.204124 -1.223831 4 6 0 -3.345521 -0.887904 -1.165265 5 6 0 -4.691881 -0.131169 -0.988871 6 6 0 -4.331406 1.377078 -1.012458 7 6 0 -3.003811 1.420563 -1.782176 8 1 0 -3.177315 1.284629 -2.859483 9 1 0 -2.440095 2.350181 -1.647432 10 1 0 -5.116019 1.994559 -1.463215 11 1 0 -4.163897 1.741288 0.007140 12 1 0 -5.371327 -0.370611 -1.815520 13 1 0 -5.209581 -0.414016 -0.066453 14 1 0 -3.142331 -1.588664 -0.350918 15 1 0 -3.347234 -1.470139 -2.094948 16 8 0 -1.716915 0.509986 0.080178 17 1 0 -0.848199 -1.185903 -2.279054 18 1 0 -0.564055 0.524226 -2.648874 19 6 0 1.717549 -0.144504 -1.118351 20 6 0 2.657986 0.895444 -1.165967 21 6 0 3.800768 0.815925 -1.970350 22 6 0 4.035625 -0.313112 -2.751154 23 6 0 3.106236 -1.356113 -2.735537 24 6 0 1.962734 -1.261749 -1.943148 25 1 0 1.252955 -2.085733 -1.964580 26 1 0 3.269415 -2.242329 -3.344330 27 1 0 4.925791 -0.380193 -3.371284 28 1 0 4.506393 1.643248 -1.980831 29 1 0 2.506196 1.791922 -0.574962 30 6 0 -0.006851 -1.508879 0.824378 31 6 0 1.075600 -2.399984 0.907853 32 6 0 1.035459 -3.495196 1.773369 33 6 0 -0.080178 -3.716001 2.580537 34 6 0 -1.153343 -2.826131 2.523517 35 6 0 -1.117112 -1.732731 1.658146 36 1 0 -1.940441 -1.030000 1.621144 37 1 0 -2.023004 -2.977912 3.157725 38 1 0 -0.108926 -4.568752 3.253970 39 1 0 1.884315 -4.172779 1.816410 40 1 0 1.962418 -2.243145 0.306804 41 6 0 0.533334 1.398689 0.920819 42 6 0 1.568114 1.154110 1.837977 43 6 0 1.977345 2.145151 2.728827 44 6 0 1.377332 3.406735 2.698421 45 6 0 0.357018 3.662611 1.783788 46 6 0 -0.071768 2.659813 0.908874 47 1 0 -0.897589 2.849797 0.234290 48 1 0 -0.118500 4.639720 1.756084 49 1 0 1.700725 4.181586 3.388756 50 1 0 2.765914 1.933224 3.446353 51 1 0 2.052221 0.182386 1.863310 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2132591 0.1694625 0.1589235 Standard basis: 6-31G(d) (6D, 7F) There are 444 symmetry adapted cartesian basis functions of A symmetry. There are 444 symmetry adapted basis functions of A symmetry. 444 basis functions, 852 primitive gaussians, 444 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2520.3410568633 Hartrees. NAtoms= 51 NActive= 51 NUniq= 51 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= 444 RedAO= T EigKep= 4.81D-04 NBF= 444 NBsUse= 444 1.00D-06 EigRej= -1.00D+00 NBFU= 444 Initial guess from the checkpoint file: "/scratch/webmo-5066/610391/Gau-1195.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999979 0.004404 -0.001129 -0.004659 Ang= 0.75 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1346.14194733 A.U. after 12 cycles NFock= 12 Conv=0.45D-08 -V/T= 2.0083 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 -0.000673913 0.000153686 -0.000843979 2 6 -0.001255089 -0.000793987 0.000974346 3 6 -0.001758082 0.001100052 -0.000415053 4 6 -0.000284562 -0.000925122 -0.000906357 5 6 0.000928242 -0.000204001 0.001166077 6 6 -0.000096861 0.000075972 0.000774536 7 6 0.000740033 -0.000236993 -0.000892896 8 1 0.000054107 -0.000255142 0.000185445 9 1 0.000063131 0.000083653 0.000051308 10 1 -0.000002538 -0.000130765 0.000009506 11 1 -0.000302209 0.000089881 -0.000084082 12 1 0.000081596 -0.000189560 -0.000048707 13 1 0.000186339 0.000342509 -0.000265856 14 1 -0.000265161 0.000187132 0.000277039 15 1 0.000373504 0.000554442 0.000109888 16 8 0.001490609 -0.000624999 -0.000592753 17 1 -0.000085121 0.000697093 0.000316746 18 1 0.000587862 0.000257961 -0.000444559 19 6 0.000298349 -0.000601503 0.000071692 20 6 -0.000334580 0.000494197 -0.000060060 21 6 0.000356928 -0.000320609 -0.000077541 22 6 -0.000106515 -0.000244197 0.000255076 23 6 -0.000023821 0.000261208 -0.000116948 24 6 0.000356792 -0.000151718 0.000250833 25 1 -0.000127348 -0.000082509 -0.000297449 26 1 0.000047667 0.000001151 0.000012833 27 1 0.000050937 0.000039449 -0.000008199 28 1 -0.000012343 -0.000009437 0.000006303 29 1 0.000063916 -0.000102002 -0.000136024 30 6 0.000308809 -0.000412665 0.000110332 31 6 0.000325165 0.000251556 -0.000305677 32 6 0.000012500 -0.000106362 0.000042143 33 6 -0.000080463 0.000168964 -0.000027629 34 6 0.000157205 0.000005269 0.000064231 35 6 -0.000563509 0.000125201 0.000400840 36 1 0.000075632 -0.000166613 -0.000135444 37 1 -0.000026687 0.000005073 -0.000031232 38 1 0.000007030 -0.000005346 0.000046515 39 1 0.000016656 -0.000007804 0.000013133 40 1 0.000019421 0.000018825 -0.000038401 41 6 -0.001637595 0.000162060 0.000091751 42 6 0.000328266 0.000268419 0.000477233 43 6 0.000502748 0.000269262 -0.000308486 44 6 -0.000414583 -0.000229794 -0.000463608 45 6 -0.000302335 -0.000188810 0.000870730 46 6 0.001012874 0.000310272 -0.000471546 47 1 0.000036314 0.000110466 0.000268675 48 1 0.000015432 -0.000089830 0.000103332 49 1 -0.000039870 0.000037849 0.000027740 50 1 -0.000092610 -0.000001163 0.000060159 51 1 -0.000012269 0.000009328 -0.000065956 ------------------------------------------------------------------- Cartesian Forces: Max 0.001758082 RMS 0.000437731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001151839 RMS 0.000232028 Search for a local minimum. Step number 38 out of a maximum of 306 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 28 33 37 38 DE= -1.67D-04 DEPred=-1.05D-04 R= 1.59D+00 TightC=F SS= 1.41D+00 RLast= 4.25D-01 DXNew= 2.1213D+00 1.2761D+00 Trust test= 1.59D+00 RLast= 4.25D-01 DXMaxT set to 1.28D+00 ITU= 1 1 -1 1 -1 1 -1 1 1 1 -1 1 -1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00010 0.00055 0.00173 0.00400 0.00707 Eigenvalues --- 0.00984 0.01397 0.01664 0.01803 0.01911 Eigenvalues --- 0.02025 0.02096 0.02576 0.02656 0.02782 Eigenvalues --- 0.02824 0.02846 0.02852 0.02853 0.02854 Eigenvalues --- 0.02855 0.02856 0.02856 0.02856 0.02857 Eigenvalues --- 0.02857 0.02858 0.02858 0.02859 0.02860 Eigenvalues --- 0.02862 0.02874 0.02875 0.02890 0.02980 Eigenvalues --- 0.03086 0.03330 0.03648 0.04168 0.04276 Eigenvalues --- 0.04411 0.04738 0.04898 0.04935 0.05276 Eigenvalues --- 0.05371 0.05525 0.05682 0.05815 0.06397 Eigenvalues --- 0.06808 0.06874 0.07185 0.07278 0.07373 Eigenvalues --- 0.08793 0.09097 0.10084 0.11118 0.11705 Eigenvalues --- 0.11975 0.13458 0.14245 0.15712 0.15943 Eigenvalues --- 0.15992 0.15995 0.15999 0.16000 0.16000 Eigenvalues --- 0.16002 0.16008 0.16016 0.16058 0.16075 Eigenvalues --- 0.16130 0.16176 0.16211 0.19599 0.19990 Eigenvalues --- 0.20191 0.20883 0.21879 0.21982 0.22007 Eigenvalues --- 0.22017 0.22023 0.22080 0.22239 0.22756 Eigenvalues --- 0.23419 0.23736 0.24136 0.25820 0.26528 Eigenvalues --- 0.26742 0.27624 0.27993 0.28592 0.29218 Eigenvalues --- 0.29773 0.30617 0.31642 0.31945 0.31971 Eigenvalues --- 0.31983 0.32015 0.32108 0.32134 0.32165 Eigenvalues --- 0.32301 0.32347 0.32830 0.32904 0.33239 Eigenvalues --- 0.33243 0.33246 0.33249 0.33253 0.33258 Eigenvalues --- 0.33263 0.33270 0.33370 0.33627 0.33879 Eigenvalues --- 0.34086 0.34261 0.37506 0.40786 0.50402 Eigenvalues --- 0.50463 0.50611 0.50989 0.51227 0.51864 Eigenvalues --- 0.55750 0.55911 0.56030 0.56639 0.56685 Eigenvalues --- 0.56753 0.56761 0.56779 0.56804 0.56854 Eigenvalues --- 0.57233 0.57357 Eigenvalue 1 is 9.82D-05 Eigenvector: D78 D79 D75 D76 D72 1 0.22372 0.21969 0.21907 0.21504 0.19868 D77 D73 D74 D88 D85 1 0.19866 0.19465 0.19402 -0.17977 -0.17939 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-9.65354117D-04. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.44598 0.00000 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.55402 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.04455721 RMS(Int)= 0.00178729 Iteration 2 RMS(Cart)= 0.00233339 RMS(Int)= 0.00018694 Iteration 3 RMS(Cart)= 0.00000381 RMS(Int)= 0.00018691 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018691 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.58997 0.00058 0.01279 0.00000 0.01299 3.60296 R2 3.42234 0.00056 -0.01439 0.00000 -0.01419 3.40815 R3 3.66735 -0.00085 -0.00389 0.00000 -0.00389 3.66346 R4 3.51637 -0.00001 -0.00343 0.00000 -0.00343 3.51294 R5 3.53892 -0.00051 0.00525 0.00000 0.00525 3.54417 R6 2.87989 0.00038 -0.00236 0.00000 -0.00261 2.87728 R7 2.06933 -0.00014 -0.00049 0.00000 -0.00049 2.06884 R8 2.06911 0.00009 0.00017 0.00000 0.00017 2.06928 R9 2.92844 0.00047 -0.00599 0.00000 -0.00606 2.92239 R10 2.90513 0.00040 0.00100 0.00000 0.00084 2.90597 R11 2.72250 0.00047 0.00376 0.00000 0.00352 2.72603 R12 2.93757 0.00115 -0.00324 0.00000 -0.00311 2.93445 R13 2.06622 -0.00023 0.00008 0.00000 0.00008 2.06630 R14 2.07294 -0.00015 0.00104 0.00000 0.00104 2.07398 R15 2.93079 -0.00019 0.00626 0.00000 0.00640 2.93719 R16 2.07210 -0.00003 -0.00081 0.00000 -0.00081 2.07129 R17 2.06912 -0.00010 -0.00013 0.00000 -0.00013 2.06898 R18 2.90112 -0.00011 0.00374 0.00000 0.00370 2.90482 R19 2.07016 -0.00004 -0.00033 0.00000 -0.00033 2.06983 R20 2.07034 -0.00007 -0.00059 0.00000 -0.00059 2.06975 R21 2.07799 0.00007 -0.00038 0.00000 -0.00038 2.07761 R22 2.07020 0.00005 0.00000 0.00000 0.00000 2.07020 R23 2.65113 0.00011 -0.00039 0.00000 -0.00039 2.65074 R24 2.66488 -0.00021 -0.00030 0.00000 -0.00030 2.66458 R25 2.64515 -0.00042 -0.00054 0.00000 -0.00054 2.64460 R26 2.04929 0.00009 0.00014 0.00000 0.00014 2.04943 R27 2.63177 0.00013 -0.00012 0.00000 -0.00012 2.63165 R28 2.05492 -0.00001 0.00004 0.00000 0.00004 2.05496 R29 2.64012 -0.00023 -0.00022 0.00000 -0.00022 2.63989 R30 2.05403 -0.00002 0.00002 0.00000 0.00002 2.05406 R31 2.63506 0.00001 -0.00026 0.00000 -0.00026 2.63479 R32 2.05506 -0.00003 0.00001 0.00000 0.00001 2.05506 R33 2.05555 -0.00008 -0.00044 0.00000 -0.00044 2.05511 R34 2.65420 -0.00020 -0.00056 0.00000 -0.00056 2.65363 R35 2.65771 -0.00021 -0.00097 0.00000 -0.00097 2.65674 R36 2.63901 -0.00002 -0.00049 0.00000 -0.00049 2.63852 R37 2.04606 0.00000 0.00050 0.00000 0.00050 2.04656 R38 2.63542 -0.00016 0.00003 0.00000 0.00003 2.63545 R39 2.05410 -0.00002 0.00003 0.00000 0.00003 2.05413 R40 2.63669 -0.00002 -0.00021 0.00000 -0.00021 2.63649 R41 2.05409 -0.00001 -0.00001 0.00000 -0.00001 2.05408 R42 2.63595 -0.00009 0.00012 0.00000 0.00012 2.63607 R43 2.05413 -0.00002 0.00001 0.00000 0.00001 2.05414 R44 2.04673 -0.00001 0.00045 0.00000 0.00045 2.04718 R45 2.65355 -0.00034 -0.00122 0.00000 -0.00122 2.65233 R46 2.64340 0.00062 0.00097 0.00000 0.00097 2.64437 R47 2.63429 0.00030 0.00099 0.00000 0.00099 2.63528 R48 2.05211 0.00001 0.00012 0.00000 0.00012 2.05223 R49 2.64057 -0.00034 -0.00106 0.00000 -0.00106 2.63951 R50 2.05416 -0.00002 0.00006 0.00000 0.00006 2.05421 R51 2.63416 0.00045 0.00101 0.00000 0.00101 2.63517 R52 2.05411 -0.00003 0.00001 0.00000 0.00001 2.05412 R53 2.64220 -0.00076 -0.00145 0.00000 -0.00145 2.64075 R54 2.05418 -0.00002 0.00013 0.00000 0.00013 2.05432 R55 2.04679 0.00027 0.00029 0.00000 0.00029 2.04708 A1 1.28303 0.00013 0.00132 0.00000 0.00113 1.28416 A2 1.59599 0.00002 0.00029 0.00000 -0.00006 1.59594 A3 1.99139 0.00016 -0.01945 0.00000 -0.01947 1.97192 A4 2.41445 -0.00085 0.02279 0.00000 0.02289 2.43733 A5 2.79629 0.00022 -0.01522 0.00000 -0.01506 2.78123 A6 1.69151 0.00002 0.01276 0.00000 0.01265 1.70416 A7 1.53735 -0.00038 -0.00366 0.00000 -0.00370 1.53365 A8 1.76312 -0.00020 0.00560 0.00000 0.00557 1.76870 A9 1.66293 0.00009 -0.00385 0.00000 -0.00354 1.65939 A10 1.82987 0.00069 -0.00320 0.00000 -0.00329 1.82658 A11 1.59378 -0.00014 -0.00530 0.00000 -0.00521 1.58857 A12 1.95555 0.00041 0.01201 0.00000 0.01204 1.96759 A13 1.96605 -0.00033 -0.00655 0.00000 -0.00658 1.95947 A14 2.03098 0.00015 0.00369 0.00000 0.00361 2.03459 A15 2.01896 -0.00007 -0.00681 0.00000 -0.00674 2.01222 A16 1.88630 -0.00003 0.00223 0.00000 0.00222 1.88852 A17 2.04797 0.00013 0.00349 0.00000 0.00321 2.05118 A18 2.05331 0.00027 0.00340 0.00000 0.00323 2.05654 A19 1.69359 0.00022 0.00140 0.00000 0.00141 1.69500 A20 1.79547 -0.00037 -0.00546 0.00000 -0.00500 1.79046 A21 1.95667 0.00006 -0.00023 0.00000 -0.00023 1.95644 A22 1.91977 -0.00030 -0.00255 0.00000 -0.00259 1.91719 A23 1.84927 0.00021 -0.00199 0.00000 -0.00061 1.84866 A24 1.92636 -0.00012 0.01163 0.00000 0.01119 1.93755 A25 1.92102 -0.00016 -0.01194 0.00000 -0.01229 1.90873 A26 1.96973 0.00018 0.00481 0.00000 0.00443 1.97416 A27 1.93179 -0.00025 -0.00547 0.00000 -0.00578 1.92601 A28 1.86642 0.00013 0.00224 0.00000 0.00242 1.86883 A29 1.84459 -0.00028 0.00139 0.00000 0.00299 1.84757 A30 1.92286 0.00013 0.00520 0.00000 0.00477 1.92762 A31 1.95989 0.00018 -0.00921 0.00000 -0.00961 1.95028 A32 1.92295 0.00009 0.01103 0.00000 0.01059 1.93354 A33 1.95404 -0.00010 -0.01087 0.00000 -0.01131 1.94273 A34 1.86056 -0.00002 0.00267 0.00000 0.00289 1.86345 A35 1.80922 0.00026 0.01212 0.00000 0.01340 1.82261 A36 1.96920 -0.00020 -0.00113 0.00000 -0.00165 1.96755 A37 1.92269 0.00002 -0.00386 0.00000 -0.00407 1.91862 A38 1.97915 0.00009 -0.00557 0.00000 -0.00594 1.97321 A39 1.90178 -0.00031 0.00053 0.00000 0.00015 1.90193 A40 1.88080 0.00013 -0.00192 0.00000 -0.00170 1.87910 A41 1.79352 0.00044 0.00851 0.00000 0.00923 1.80275 A42 1.91306 -0.00011 -0.00417 0.00000 -0.00426 1.90880 A43 1.95374 -0.00010 0.00028 0.00000 -0.00006 1.95368 A44 1.92970 -0.00039 -0.00055 0.00000 -0.00063 1.92907 A45 1.99035 0.00000 -0.00313 0.00000 -0.00345 1.98690 A46 1.88241 0.00014 -0.00087 0.00000 -0.00074 1.88167 A47 1.70711 -0.00020 0.00297 0.00000 0.00308 1.71019 A48 2.14729 0.00016 0.00094 0.00000 0.00095 2.14823 A49 2.08222 -0.00033 -0.00102 0.00000 -0.00101 2.08120 A50 2.03855 0.00017 0.00095 0.00000 0.00095 2.03950 A51 2.12313 -0.00013 -0.00064 0.00000 -0.00064 2.12249 A52 2.09494 -0.00002 0.00031 0.00000 0.00031 2.09524 A53 2.06510 0.00014 0.00033 0.00000 0.00033 2.06544 A54 2.10124 0.00004 0.00020 0.00000 0.00020 2.10144 A55 2.08528 -0.00001 -0.00024 0.00000 -0.00024 2.08504 A56 2.09666 -0.00003 0.00004 0.00000 0.00004 2.09670 A57 2.07919 0.00004 0.00011 0.00000 0.00011 2.07931 A58 2.10366 -0.00008 -0.00043 0.00000 -0.00043 2.10323 A59 2.10030 0.00004 0.00032 0.00000 0.00032 2.10061 A60 2.09597 -0.00001 0.00003 0.00000 0.00003 2.09600 A61 2.09706 0.00003 0.00011 0.00000 0.00011 2.09717 A62 2.09015 -0.00002 -0.00014 0.00000 -0.00014 2.09001 A63 2.12770 -0.00011 -0.00058 0.00000 -0.00058 2.12712 A64 2.09235 0.00007 -0.00003 0.00000 -0.00003 2.09232 A65 2.06309 0.00003 0.00060 0.00000 0.00060 2.06369 A66 2.15737 -0.00053 -0.00117 0.00000 -0.00116 2.15621 A67 2.06028 0.00052 0.00109 0.00000 0.00110 2.06138 A68 2.06256 0.00001 0.00051 0.00000 0.00051 2.06308 A69 2.10860 0.00003 -0.00006 0.00000 -0.00007 2.10853 A70 2.10173 -0.00003 -0.00094 0.00000 -0.00094 2.10078 A71 2.07282 -0.00001 0.00101 0.00000 0.00101 2.07383 A72 2.10119 -0.00005 -0.00029 0.00000 -0.00029 2.10091 A73 2.08400 0.00003 0.00028 0.00000 0.00028 2.08428 A74 2.09798 0.00001 0.00000 0.00000 0.00000 2.09799 A75 2.08364 0.00001 0.00029 0.00000 0.00029 2.08393 A76 2.09896 0.00001 -0.00015 0.00000 -0.00015 2.09881 A77 2.10055 -0.00003 -0.00014 0.00000 -0.00014 2.10041 A78 2.10053 -0.00004 -0.00032 0.00000 -0.00032 2.10020 A79 2.09724 -0.00001 0.00009 0.00000 0.00009 2.09732 A80 2.08541 0.00005 0.00023 0.00000 0.00023 2.08564 A81 2.10954 0.00003 -0.00016 0.00000 -0.00016 2.10939 A82 2.06756 0.00019 0.00271 0.00000 0.00271 2.07027 A83 2.10603 -0.00022 -0.00259 0.00000 -0.00258 2.10344 A84 2.07637 0.00108 0.00264 0.00000 0.00264 2.07901 A85 2.13374 -0.00097 -0.00172 0.00000 -0.00172 2.13202 A86 2.07303 -0.00011 -0.00091 0.00000 -0.00091 2.07212 A87 2.10588 0.00007 0.00091 0.00000 0.00091 2.10679 A88 2.09395 0.00003 0.00040 0.00000 0.00040 2.09435 A89 2.08333 -0.00010 -0.00130 0.00000 -0.00130 2.08202 A90 2.09660 -0.00003 -0.00030 0.00000 -0.00030 2.09629 A91 2.09001 -0.00009 -0.00041 0.00000 -0.00041 2.08960 A92 2.09658 0.00011 0.00071 0.00000 0.00071 2.09729 A93 2.08784 -0.00005 -0.00043 0.00000 -0.00043 2.08742 A94 2.09673 0.00003 0.00075 0.00000 0.00075 2.09748 A95 2.09859 0.00002 -0.00032 0.00000 -0.00032 2.09828 A96 2.09833 0.00010 0.00042 0.00000 0.00042 2.09875 A97 2.09661 0.00007 -0.00041 0.00000 -0.00041 2.09620 A98 2.08816 -0.00017 -0.00001 0.00000 -0.00001 2.08814 A99 2.10436 0.00002 0.00032 0.00000 0.00032 2.10468 A100 2.08665 -0.00003 -0.00088 0.00000 -0.00087 2.08577 A101 2.09179 0.00002 0.00061 0.00000 0.00061 2.09240 D1 -0.06639 0.00009 0.00235 0.00000 0.00241 -0.06398 D2 -2.14765 -0.00011 -0.00225 0.00000 -0.00215 -2.14980 D3 2.00417 -0.00014 -0.00928 0.00000 -0.00918 1.99499 D4 -2.98023 -0.00008 0.02663 0.00000 0.02645 -2.95378 D5 1.22170 -0.00028 0.02203 0.00000 0.02188 1.24359 D6 -0.90966 -0.00031 0.01501 0.00000 0.01486 -0.89481 D7 1.50960 0.00012 0.02278 0.00000 0.02279 1.53239 D8 -0.57166 -0.00008 0.01818 0.00000 0.01823 -0.55343 D9 -2.70303 -0.00011 0.01116 0.00000 0.01120 -2.69183 D10 -1.24188 -0.00011 0.02607 0.00000 0.02597 -1.21591 D11 2.96005 -0.00032 0.02147 0.00000 0.02140 2.98146 D12 0.82868 -0.00035 0.01444 0.00000 0.01438 0.84306 D13 0.07088 -0.00010 -0.00262 0.00000 -0.00269 0.06819 D14 0.80086 -0.00021 0.05147 0.00000 0.05163 0.85249 D15 -1.90384 -0.00026 0.02101 0.00000 0.02097 -1.88287 D16 2.55158 -0.00092 0.02475 0.00000 0.02478 2.57636 D17 2.01124 -0.00027 0.01363 0.00000 0.01375 2.02499 D18 -0.93823 -0.00026 0.00793 0.00000 0.00804 -0.93018 D19 1.31721 -0.00020 -0.03672 0.00000 -0.03689 1.28032 D20 -1.63226 -0.00019 -0.04243 0.00000 -0.04259 -1.67485 D21 -2.26659 -0.00012 -0.00562 0.00000 -0.00559 -2.27218 D22 1.06713 -0.00012 -0.01132 0.00000 -0.01129 1.05584 D23 -0.41190 0.00058 -0.00898 0.00000 -0.00895 -0.42085 D24 2.92182 0.00058 -0.01468 0.00000 -0.01465 2.90717 D25 1.75097 0.00019 0.00680 0.00000 0.00670 1.75766 D26 -1.47499 0.00022 0.01354 0.00000 0.01344 -1.46156 D27 3.05985 0.00034 0.01291 0.00000 0.01287 3.07273 D28 -0.16611 0.00037 0.01966 0.00000 0.01962 -0.14649 D29 0.06469 0.00023 0.00880 0.00000 0.00903 0.07373 D30 3.12192 0.00025 0.01554 0.00000 0.01578 3.13769 D31 -1.65523 0.00003 0.01202 0.00000 0.01192 -1.64330 D32 1.40199 0.00006 0.01876 0.00000 0.01867 1.42066 D33 -2.78906 0.00023 0.00470 0.00000 0.00480 -2.78426 D34 0.36315 0.00022 0.00340 0.00000 0.00350 0.36664 D35 2.40672 -0.00003 0.02297 0.00000 0.02286 2.42959 D36 -0.72426 -0.00004 0.02167 0.00000 0.02157 -0.70269 D37 -1.07588 0.00013 0.00646 0.00000 0.00645 -1.06943 D38 2.07632 0.00013 0.00516 0.00000 0.00515 2.08147 D39 0.71988 0.00005 0.01071 0.00000 0.01074 0.73062 D40 -2.41110 0.00005 0.00942 0.00000 0.00944 -2.40166 D41 -2.00305 -0.00038 -0.00542 0.00000 -0.00538 -2.00842 D42 2.12224 -0.00021 -0.00400 0.00000 -0.00419 2.11805 D43 0.08066 -0.00011 -0.00323 0.00000 -0.00331 0.07735 D44 0.01269 0.00005 0.00636 0.00000 0.00646 0.01916 D45 -2.14521 0.00022 0.00778 0.00000 0.00765 -2.13755 D46 2.09640 0.00032 0.00855 0.00000 0.00853 2.10493 D47 2.25553 0.00009 0.00648 0.00000 0.00659 2.26212 D48 0.09763 0.00025 0.00791 0.00000 0.00778 0.10541 D49 -1.94395 0.00036 0.00867 0.00000 0.00865 -1.93529 D50 -2.76388 0.00022 -0.06503 0.00000 -0.06508 -2.82896 D51 1.38149 -0.00006 -0.07648 0.00000 -0.07662 1.30487 D52 -0.67464 -0.00005 -0.07882 0.00000 -0.07878 -0.75342 D53 -0.48025 0.00035 -0.06265 0.00000 -0.06273 -0.54298 D54 -2.61807 0.00007 -0.07410 0.00000 -0.07427 -2.69234 D55 1.60899 0.00009 -0.07644 0.00000 -0.07643 1.53256 D56 1.58146 -0.00019 -0.06891 0.00000 -0.06879 1.51267 D57 -0.55636 -0.00047 -0.08035 0.00000 -0.08032 -0.63669 D58 -2.61249 -0.00046 -0.08270 0.00000 -0.08249 -2.69497 D59 3.02245 -0.00029 0.00023 0.00000 0.00045 3.02289 D60 0.97025 -0.00002 -0.00168 0.00000 -0.00172 0.96853 D61 -1.11770 -0.00006 0.00198 0.00000 0.00206 -1.11564 D62 0.74204 -0.00034 -0.00219 0.00000 -0.00188 0.74016 D63 -1.31015 -0.00007 -0.00411 0.00000 -0.00405 -1.31421 D64 2.88508 -0.00011 -0.00044 0.00000 -0.00027 2.88481 D65 -1.34543 -0.00006 0.00219 0.00000 0.00231 -1.34312 D66 2.88556 0.00021 0.00027 0.00000 0.00014 2.88570 D67 0.79761 0.00016 0.00394 0.00000 0.00392 0.80153 D68 -0.08539 0.00012 0.00276 0.00000 0.00283 -0.08257 D69 2.06731 0.00042 0.00751 0.00000 0.00725 2.07456 D70 -2.22951 -0.00019 -0.00081 0.00000 -0.00056 -2.23006 D71 0.04108 -0.00004 0.10266 0.00000 0.10269 0.14377 D72 2.11807 -0.00003 0.11948 0.00000 0.11961 2.23767 D73 -2.09412 0.00016 0.12034 0.00000 0.12022 -1.97390 D74 2.15107 0.00006 0.11861 0.00000 0.11875 2.26982 D75 -2.05514 0.00007 0.13544 0.00000 0.13567 -1.91946 D76 0.01586 0.00026 0.13629 0.00000 0.13628 0.15215 D77 -2.04109 0.00016 0.12086 0.00000 0.12077 -1.92032 D78 0.03589 0.00018 0.13768 0.00000 0.13769 0.17358 D79 2.10689 0.00036 0.13854 0.00000 0.13830 2.24519 D80 0.41545 -0.00011 -0.10290 0.00000 -0.10292 0.31253 D81 2.56345 0.00006 -0.10231 0.00000 -0.10225 2.46120 D82 -1.61708 0.00009 -0.10819 0.00000 -0.10836 -1.72544 D83 -1.66147 -0.00016 -0.11592 0.00000 -0.11603 -1.77750 D84 0.48653 0.00001 -0.11534 0.00000 -0.11536 0.37117 D85 2.58918 0.00005 -0.12122 0.00000 -0.12146 2.46772 D86 2.55439 -0.00013 -0.11946 0.00000 -0.11933 2.43506 D87 -1.58079 0.00004 -0.11887 0.00000 -0.11866 -1.69945 D88 0.52186 0.00007 -0.12475 0.00000 -0.12477 0.39710 D89 -0.71942 0.00003 0.06512 0.00000 0.06486 -0.65456 D90 1.32096 -0.00003 0.06461 0.00000 0.06459 1.38555 D91 -2.83767 -0.00014 0.06084 0.00000 0.06069 -2.77698 D92 -2.86085 0.00005 0.06158 0.00000 0.06130 -2.79955 D93 -0.82047 -0.00001 0.06107 0.00000 0.06103 -0.75944 D94 1.30408 -0.00012 0.05730 0.00000 0.05713 1.36121 D95 1.32778 0.00004 0.06721 0.00000 0.06715 1.39493 D96 -2.91503 -0.00002 0.06670 0.00000 0.06689 -2.84814 D97 -0.79048 -0.00013 0.06293 0.00000 0.06299 -0.72749 D98 -2.97842 0.00011 -0.00380 0.00000 -0.00379 -2.98221 D99 0.15658 0.00014 -0.00348 0.00000 -0.00347 0.15310 D100 -0.02448 0.00006 0.00158 0.00000 0.00158 -0.02290 D101 3.11052 0.00008 0.00190 0.00000 0.00190 3.11242 D102 2.99914 -0.00009 0.00327 0.00000 0.00327 3.00241 D103 -0.15328 -0.00017 0.00239 0.00000 0.00239 -0.15090 D104 0.03788 -0.00009 -0.00210 0.00000 -0.00210 0.03578 D105 -3.11455 -0.00017 -0.00298 0.00000 -0.00298 -3.11753 D106 -0.00183 0.00002 0.00025 0.00000 0.00025 -0.00158 D107 3.14088 -0.00001 0.00003 0.00000 0.00003 3.14091 D108 -3.13693 0.00000 -0.00007 0.00000 -0.00007 -3.13700 D109 0.00578 -0.00003 -0.00028 0.00000 -0.00028 0.00550 D110 0.01602 -0.00008 -0.00165 0.00000 -0.00165 0.01437 D111 -3.13409 -0.00003 -0.00187 0.00000 -0.00188 -3.13597 D112 -3.12670 -0.00005 -0.00143 0.00000 -0.00143 -3.12813 D113 0.00638 0.00000 -0.00166 0.00000 -0.00166 0.00472 D114 -0.00294 0.00005 0.00115 0.00000 0.00115 -0.00179 D115 3.13388 0.00006 0.00095 0.00000 0.00095 3.13483 D116 -3.13603 0.00000 0.00138 0.00000 0.00138 -3.13465 D117 0.00079 0.00002 0.00118 0.00000 0.00118 0.00197 D118 -0.02489 0.00004 0.00078 0.00000 0.00078 -0.02411 D119 3.12736 0.00013 0.00166 0.00000 0.00166 3.12902 D120 3.12145 0.00003 0.00098 0.00000 0.00098 3.12244 D121 -0.00948 0.00011 0.00185 0.00000 0.00185 -0.00762 D122 3.08249 0.00010 0.00775 0.00000 0.00776 3.09025 D123 -0.04873 0.00007 0.00686 0.00000 0.00686 -0.04187 D124 0.02538 0.00005 0.00098 0.00000 0.00098 0.02636 D125 -3.10585 0.00002 0.00008 0.00000 0.00008 -3.10576 D126 -3.08517 -0.00002 -0.00777 0.00000 -0.00777 -3.09294 D127 0.04505 -0.00006 -0.01066 0.00000 -0.01065 0.03440 D128 -0.02328 -0.00003 -0.00148 0.00000 -0.00148 -0.02476 D129 3.10694 -0.00007 -0.00436 0.00000 -0.00436 3.10258 D130 -0.00973 -0.00003 0.00016 0.00000 0.00016 -0.00956 D131 3.13694 -0.00003 0.00041 0.00000 0.00041 3.13734 D132 3.12166 -0.00000 0.00104 0.00000 0.00104 3.12270 D133 -0.01486 0.00000 0.00128 0.00000 0.00128 -0.01358 D134 -0.00864 -0.00000 -0.00083 0.00000 -0.00083 -0.00947 D135 -3.14086 -0.00001 -0.00085 0.00000 -0.00085 3.14148 D136 3.12784 -0.00001 -0.00107 0.00000 -0.00107 3.12676 D137 -0.00437 -0.00001 -0.00109 0.00000 -0.00109 -0.00547 D138 0.01074 0.00003 0.00033 0.00000 0.00033 0.01107 D139 -3.12586 0.00003 0.00105 0.00000 0.00105 -3.12481 D140 -3.14024 0.00003 0.00035 0.00000 0.00035 -3.13989 D141 0.00634 0.00003 0.00107 0.00000 0.00107 0.00741 D142 0.00548 -0.00001 0.00084 0.00000 0.00084 0.00632 D143 -3.12448 0.00003 0.00373 0.00000 0.00374 -3.12075 D144 -3.14107 -0.00001 0.00013 0.00000 0.00012 -3.14094 D145 0.01215 0.00003 0.00302 0.00000 0.00302 0.01518 D146 -3.12128 -0.00003 -0.00040 0.00000 -0.00040 -3.12167 D147 0.01144 0.00001 0.00155 0.00000 0.00155 0.01298 D148 0.01008 -0.00003 0.00085 0.00000 0.00085 0.01093 D149 -3.14039 0.00001 0.00279 0.00000 0.00279 -3.13760 D150 -3.13936 0.00002 -0.00009 0.00000 -0.00009 -3.13945 D151 0.03208 -0.00003 -0.00227 0.00000 -0.00227 0.02982 D152 0.01282 0.00001 -0.00140 0.00000 -0.00140 0.01142 D153 -3.09892 -0.00004 -0.00358 0.00000 -0.00358 -3.10250 D154 -0.02338 0.00002 0.00029 0.00000 0.00029 -0.02309 D155 3.11964 0.00005 0.00077 0.00000 0.00078 3.12041 D156 3.12704 -0.00001 -0.00165 0.00000 -0.00165 3.12539 D157 -0.01313 0.00001 -0.00116 0.00000 -0.00116 -0.01429 D158 0.01361 -0.00000 -0.00089 0.00000 -0.00089 0.01272 D159 -3.13476 0.00002 -0.00004 0.00000 -0.00004 -3.13480 D160 -3.12941 -0.00003 -0.00138 0.00000 -0.00138 -3.13079 D161 0.00541 -0.00000 -0.00053 0.00000 -0.00053 0.00488 D162 0.00918 -0.00002 0.00033 0.00000 0.00033 0.00951 D163 3.13677 -0.00002 0.00024 0.00000 0.00024 3.13701 D164 -3.12563 -0.00004 -0.00052 0.00000 -0.00053 -3.12616 D165 0.00196 -0.00004 -0.00061 0.00000 -0.00061 0.00135 D166 -0.02255 0.00001 0.00082 0.00000 0.00082 -0.02173 D167 3.08910 0.00006 0.00298 0.00000 0.00298 3.09209 D168 3.13298 0.00001 0.00091 0.00000 0.00091 3.13389 D169 -0.03856 0.00006 0.00307 0.00000 0.00307 -0.03549 Item Value Threshold Converged? Maximum Force 0.001152 0.000450 NO RMS Force 0.000232 0.000300 YES Maximum Displacement 0.417977 0.001800 NO RMS Displacement 0.044602 0.001200 NO Predicted change in Energy=-8.085647D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C24H25OP Framework group C1[X(C24H25OP)] Deg. of freedom 147 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 -0.000283 0.021651 -0.234540 2 6 0 -0.918573 -0.193502 -1.891520 3 6 0 -2.237129 0.206843 -1.243899 4 6 0 -3.351305 -0.863110 -1.170764 5 6 0 -4.671119 -0.086746 -0.912543 6 6 0 -4.313126 1.418963 -1.055735 7 6 0 -2.979170 1.424531 -1.819544 8 1 0 -3.150027 1.272457 -2.894909 9 1 0 -2.403799 2.348958 -1.699091 10 1 0 -5.097712 1.994604 -1.558487 11 1 0 -4.158556 1.861713 -0.065945 12 1 0 -5.434847 -0.376163 -1.643532 13 1 0 -5.083083 -0.305327 0.078024 14 1 0 -3.131932 -1.605473 -0.398509 15 1 0 -3.404524 -1.398971 -2.127076 16 8 0 -1.706408 0.527497 0.058586 17 1 0 -0.854490 -1.214545 -2.281284 18 1 0 -0.549279 0.490782 -2.662518 19 6 0 1.721274 -0.130842 -1.112739 20 6 0 2.656379 0.913998 -1.151358 21 6 0 3.804800 0.841483 -1.947832 22 6 0 4.050516 -0.284650 -2.729374 23 6 0 3.127220 -1.332974 -2.721067 24 6 0 1.978121 -1.246268 -1.936178 25 1 0 1.273867 -2.074560 -1.961607 26 1 0 3.299354 -2.217462 -3.329913 27 1 0 4.944572 -0.344938 -3.344606 28 1 0 4.506377 1.672325 -1.951723 29 1 0 2.496056 1.808421 -0.559353 30 6 0 -0.015798 -1.516710 0.808997 31 6 0 1.069796 -2.402632 0.901333 32 6 0 1.019024 -3.509905 1.750369 33 6 0 -0.111246 -3.748018 2.531880 34 6 0 -1.187849 -2.863050 2.466679 35 6 0 -1.140322 -1.757146 1.617797 36 1 0 -1.966507 -1.057504 1.579006 37 1 0 -2.068625 -3.028037 3.081978 38 1 0 -0.148726 -4.610691 3.192108 39 1 0 1.870821 -4.183268 1.801219 40 1 0 1.966797 -2.231948 0.318980 41 6 0 0.531834 1.385163 0.938134 42 6 0 1.568287 1.135100 1.850926 43 6 0 1.974459 2.117167 2.753853 44 6 0 1.368595 3.375616 2.739806 45 6 0 0.346145 3.637697 1.828508 46 6 0 -0.078377 2.644444 0.941928 47 1 0 -0.903788 2.839369 0.268005 48 1 0 -0.133986 4.612901 1.813316 49 1 0 1.688675 4.143968 3.438901 50 1 0 2.765456 1.899655 3.467067 51 1 0 2.058809 0.166277 1.863412 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2135348 0.1698198 0.1589893 Standard basis: 6-31G(d) (6D, 7F) There are 444 symmetry adapted cartesian basis functions of A symmetry. There are 444 symmetry adapted basis functions of A symmetry. 444 basis functions, 852 primitive gaussians, 444 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2521.0942580454 Hartrees. NAtoms= 51 NActive= 51 NUniq= 51 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= 444 RedAO= T EigKep= 4.81D-04 NBF= 444 NBsUse= 444 1.00D-06 EigRej= -1.00D+00 NBFU= 444 Initial guess from the checkpoint file: "/scratch/webmo-5066/610391/Gau-1195.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999986 -0.004579 0.002284 0.001094 Ang= -0.60 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1346.14202926 A.U. after 11 cycles NFock= 11 Conv=0.81D-08 -V/T= 2.0083 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 -0.000908607 0.000621256 -0.000197106 2 6 -0.000536672 0.000190262 0.000065154 3 6 0.000102199 0.000222484 -0.000712681 4 6 -0.000939030 -0.000315346 -0.000059061 5 6 0.000727466 -0.000097026 0.000657367 6 6 -0.000294543 0.000175896 -0.000342747 7 6 0.000031307 -0.000313524 0.000322804 8 1 -0.000019108 -0.000073668 0.000139892 9 1 0.000017990 0.000087645 0.000119474 10 1 0.000071498 -0.000026671 -0.000149762 11 1 -0.000071323 0.000079680 -0.000016958 12 1 0.000105086 -0.000361163 -0.000210580 13 1 0.000293566 0.000247538 0.000155366 14 1 -0.000297509 0.000221427 0.000356667 15 1 0.000199453 0.000288466 -0.000084169 16 8 0.001277365 -0.001071621 -0.000192695 17 1 -0.000158889 0.000409044 0.000036759 18 1 0.000305359 0.000135367 -0.000182353 19 6 0.000005214 -0.000929163 -0.000064684 20 6 -0.000099301 0.000460892 -0.000048571 21 6 0.000271837 -0.000071889 -0.000083788 22 6 -0.000136487 -0.000101371 0.000194699 23 6 -0.000108329 0.000177793 0.000001931 24 6 0.000334495 -0.000028565 0.000233825 25 1 -0.000079793 -0.000087951 -0.000144101 26 1 0.000031040 0.000002051 -0.000013482 27 1 0.000019558 -0.000018617 -0.000032722 28 1 -0.000022817 -0.000003525 0.000045796 29 1 0.000041452 -0.000140747 -0.000069794 30 6 0.000307452 -0.000341876 0.000095726 31 6 0.000128209 0.000366268 -0.000264453 32 6 -0.000027673 -0.000192300 -0.000078329 33 6 -0.000152155 0.000027814 -0.000047959 34 6 0.000140662 0.000023602 0.000043558 35 6 -0.000171631 -0.000041823 0.000213965 36 1 -0.000056576 0.000035695 -0.000092221 37 1 -0.000034642 0.000013461 -0.000023327 38 1 0.000015236 -0.000001733 0.000025550 39 1 0.000026489 -0.000012506 0.000023527 40 1 0.000032164 -0.000121649 -0.000028068 41 6 -0.001167269 0.000163758 0.000409127 42 6 0.000153445 0.000258299 -0.000035217 43 6 0.000109154 0.000028297 -0.000092345 44 6 -0.000027084 -0.000037967 -0.000135102 45 6 -0.000054530 -0.000035461 0.000180599 46 6 0.000692939 0.000278468 -0.000089758 47 1 0.000025335 0.000034753 0.000055015 48 1 -0.000020702 -0.000059423 0.000085069 49 1 -0.000059787 0.000018461 0.000001313 50 1 -0.000050810 0.000008410 0.000052379 51 1 0.000029297 -0.000091503 -0.000023529 ------------------------------------------------------------------- Cartesian Forces: Max 0.001277365 RMS 0.000291841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001063682 RMS 0.000162809 Search for a local minimum. Step number 39 out of a maximum of 306 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 24 27 29 30 31 33 35 37 38 39 DE= -8.19D-05 DEPred=-8.09D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 6.04D-01 DXNew= 2.1461D+00 1.8132D+00 Trust test= 1.01D+00 RLast= 6.04D-01 DXMaxT set to 1.81D+00 ITU= 1 1 1 -1 1 -1 1 -1 1 1 1 -1 1 -1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00001 0.00054 0.00175 0.00429 0.00698 Eigenvalues --- 0.00914 0.01293 0.01567 0.01804 0.01898 Eigenvalues --- 0.01979 0.02092 0.02586 0.02644 0.02791 Eigenvalues --- 0.02827 0.02848 0.02851 0.02853 0.02854 Eigenvalues --- 0.02855 0.02855 0.02856 0.02856 0.02857 Eigenvalues --- 0.02857 0.02857 0.02858 0.02858 0.02859 Eigenvalues --- 0.02864 0.02874 0.02880 0.02886 0.02976 Eigenvalues --- 0.03073 0.03429 0.03601 0.04122 0.04218 Eigenvalues --- 0.04413 0.04720 0.04902 0.04930 0.05239 Eigenvalues --- 0.05425 0.05510 0.05615 0.05781 0.06243 Eigenvalues --- 0.06867 0.06990 0.07177 0.07307 0.07391 Eigenvalues --- 0.08843 0.09163 0.10081 0.11146 0.11738 Eigenvalues --- 0.11847 0.12884 0.14480 0.15826 0.15959 Eigenvalues --- 0.15991 0.15993 0.15998 0.16000 0.16000 Eigenvalues --- 0.16003 0.16010 0.16016 0.16058 0.16078 Eigenvalues --- 0.16129 0.16172 0.16402 0.19436 0.19944 Eigenvalues --- 0.20317 0.20662 0.21869 0.21978 0.22003 Eigenvalues --- 0.22008 0.22022 0.22080 0.22183 0.22713 Eigenvalues --- 0.23402 0.23727 0.24045 0.25856 0.26635 Eigenvalues --- 0.27246 0.27740 0.28372 0.28716 0.29204 Eigenvalues --- 0.29383 0.30597 0.31538 0.31940 0.31967 Eigenvalues --- 0.31987 0.32021 0.32091 0.32160 0.32172 Eigenvalues --- 0.32303 0.32353 0.32636 0.32876 0.33239 Eigenvalues --- 0.33244 0.33246 0.33250 0.33253 0.33258 Eigenvalues --- 0.33262 0.33270 0.33391 0.33653 0.33830 Eigenvalues --- 0.34145 0.34595 0.36338 0.40332 0.50299 Eigenvalues --- 0.50468 0.50575 0.50939 0.51199 0.51719 Eigenvalues --- 0.55663 0.55932 0.55972 0.56653 0.56703 Eigenvalues --- 0.56739 0.56768 0.56775 0.56805 0.56880 Eigenvalues --- 0.57210 0.57676 Eigenvalue 1 is 5.56D-06 Eigenvector: D78 D79 D75 D76 D72 1 -0.21250 -0.21072 -0.20859 -0.20682 -0.19207 D73 D77 D74 D88 D85 1 -0.19030 -0.18956 -0.18566 0.17589 0.17513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-1.14007770D-03. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 4 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: -0.32440 3.00000 -1.38875 -0.28685 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.15673861 RMS(Int)= 0.01172396 Iteration 2 RMS(Cart)= 0.02634168 RMS(Int)= 0.00302143 Iteration 3 RMS(Cart)= 0.00056164 RMS(Int)= 0.00300951 Iteration 4 RMS(Cart)= 0.00000422 RMS(Int)= 0.00300951 Iteration 5 RMS(Cart)= 0.00000023 RMS(Int)= 0.00300951 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.60296 -0.00008 -0.05508 -0.00635 -0.06976 3.53319 R2 3.40815 0.00092 0.05760 0.02260 0.07274 3.48089 R3 3.66346 -0.00063 0.01548 -0.00485 0.01063 3.67409 R4 3.51294 0.00019 0.01413 0.00283 0.01696 3.52990 R5 3.54417 -0.00029 -0.02356 -0.01069 -0.03425 3.50992 R6 2.87728 0.00047 0.00915 0.00087 0.01946 2.89674 R7 2.06884 -0.00007 0.00183 -0.00089 0.00094 2.06979 R8 2.06928 0.00006 -0.00070 -0.00020 -0.00090 2.06838 R9 2.92239 0.00024 0.00918 0.00654 0.01559 2.93798 R10 2.90597 -0.00000 -0.00505 0.00289 -0.00211 2.90386 R11 2.72603 0.00036 -0.01310 0.00001 -0.00280 2.72323 R12 2.93445 0.00106 0.00205 0.00778 0.00979 2.94424 R13 2.06630 -0.00028 0.00074 -0.00271 -0.00197 2.06433 R14 2.07398 -0.00018 -0.00157 -0.00185 -0.00342 2.07056 R15 2.93719 0.00005 -0.00725 -0.00302 -0.01017 2.92701 R16 2.07129 -0.00013 0.00131 0.00010 0.00141 2.07269 R17 2.06898 -0.00013 0.00040 -0.00140 -0.00100 2.06798 R18 2.90482 -0.00027 -0.00549 -0.00011 -0.00558 2.89924 R19 2.06983 -0.00006 0.00068 -0.00071 -0.00004 2.06979 R20 2.06975 -0.00003 0.00084 -0.00007 0.00076 2.07051 R21 2.07761 0.00011 0.00033 0.00013 0.00046 2.07807 R22 2.07020 0.00001 -0.00026 -0.00031 -0.00057 2.06963 R23 2.65074 0.00018 0.00164 -0.00014 0.00159 2.65234 R24 2.66458 -0.00011 0.00057 -0.00173 -0.00106 2.66351 R25 2.64460 -0.00016 0.00166 -0.00125 0.00041 2.64501 R26 2.04943 0.00003 -0.00015 0.00041 0.00026 2.04969 R27 2.63165 0.00019 0.00071 0.00045 0.00105 2.63270 R28 2.05496 -0.00003 -0.00020 -0.00063 -0.00083 2.05413 R29 2.63989 -0.00008 0.00055 -0.00102 -0.00056 2.63934 R30 2.05406 -0.00003 -0.00014 -0.00062 -0.00076 2.05329 R31 2.63479 0.00011 0.00110 -0.00047 0.00064 2.63543 R32 2.05506 -0.00003 -0.00006 -0.00075 -0.00081 2.05425 R33 2.05511 0.00000 0.00218 0.00002 0.00220 2.05731 R34 2.65363 0.00005 0.00292 0.00080 0.00376 2.65739 R35 2.65674 -0.00012 0.00289 -0.00236 0.00057 2.65731 R36 2.63852 0.00018 0.00127 -0.00040 0.00086 2.63938 R37 2.04656 -0.00011 -0.00172 -0.00080 -0.00252 2.04405 R38 2.63545 -0.00009 -0.00012 -0.00097 -0.00113 2.63432 R39 2.05413 -0.00003 -0.00025 -0.00082 -0.00108 2.05305 R40 2.63649 0.00007 0.00034 -0.00101 -0.00071 2.63577 R41 2.05408 -0.00001 0.00001 -0.00041 -0.00040 2.05368 R42 2.63607 -0.00002 -0.00025 -0.00098 -0.00122 2.63485 R43 2.05414 -0.00003 -0.00016 -0.00080 -0.00095 2.05319 R44 2.04718 -0.00008 -0.00256 -0.00356 -0.00612 2.04106 R45 2.65233 -0.00001 0.00434 -0.00093 0.00342 2.65575 R46 2.64437 0.00063 -0.00288 0.00324 0.00036 2.64474 R47 2.63528 0.00005 -0.00425 -0.00090 -0.00515 2.63013 R48 2.05223 0.00002 -0.00026 0.00117 0.00092 2.05315 R49 2.63951 -0.00004 0.00398 -0.00076 0.00322 2.64273 R50 2.05421 -0.00003 -0.00036 -0.00074 -0.00110 2.05312 R51 2.63517 0.00014 -0.00383 0.00086 -0.00297 2.63220 R52 2.05412 -0.00002 -0.00011 -0.00060 -0.00072 2.05340 R53 2.64075 -0.00020 0.00507 -0.00229 0.00277 2.64352 R54 2.05432 -0.00004 -0.00063 -0.00089 -0.00152 2.05280 R55 2.04708 0.00006 -0.00128 0.00109 -0.00019 2.04689 A1 1.28416 0.00014 -0.00159 -0.00023 0.00860 1.29276 A2 1.59594 -0.00005 -0.00875 -0.00766 -0.00394 1.59200 A3 1.97192 0.00035 0.09038 0.03625 0.12862 2.10054 A4 2.43733 -0.00062 -0.10999 -0.05054 -0.16621 2.27112 A5 2.78123 0.00021 0.06797 0.02642 0.08229 2.86351 A6 1.70416 -0.00013 -0.05547 -0.01972 -0.06987 1.63430 A7 1.53365 -0.00024 0.02103 0.01033 0.03739 1.57104 A8 1.76870 -0.00005 -0.02812 -0.01474 -0.03744 1.73125 A9 1.65939 0.00007 0.01291 0.00474 0.00036 1.65975 A10 1.82658 0.00027 0.02435 0.01865 0.04665 1.87323 A11 1.58857 0.00006 0.01926 0.00442 0.01707 1.60564 A12 1.96759 0.00010 -0.04680 -0.00022 -0.04714 1.92045 A13 1.95947 -0.00019 0.02169 -0.00904 0.01630 1.97577 A14 2.03459 -0.00001 -0.00960 0.00279 -0.00084 2.03375 A15 2.01222 0.00003 0.02602 -0.00083 0.02268 2.03490 A16 1.88852 0.00001 -0.00851 0.00209 -0.00797 1.88055 A17 2.05118 -0.00007 -0.01108 0.00468 -0.00521 2.04597 A18 2.05654 0.00000 -0.00863 0.00683 -0.00384 2.05270 A19 1.69500 0.00013 -0.00193 0.00408 0.00557 1.70057 A20 1.79046 -0.00007 0.00755 -0.01366 -0.00647 1.78400 A21 1.95644 0.00012 0.00192 0.00616 0.00801 1.96445 A22 1.91719 -0.00010 0.01379 -0.00712 0.00423 1.92142 A23 1.84866 -0.00012 -0.00346 0.00259 -0.00500 1.84366 A24 1.93755 -0.00004 -0.02121 0.01611 -0.00361 1.93394 A25 1.90873 -0.00000 0.02674 -0.01412 0.01380 1.92253 A26 1.97416 0.00016 -0.01131 0.01500 0.00502 1.97918 A27 1.92601 0.00005 0.01473 -0.01967 -0.00370 1.92231 A28 1.86883 -0.00005 -0.00395 -0.00111 -0.00584 1.86299 A29 1.84757 -0.00029 0.00136 -0.00781 -0.01046 1.83711 A30 1.92762 0.00013 -0.00805 0.00806 0.00086 1.92849 A31 1.95028 0.00026 0.01389 0.00063 0.01598 1.96626 A32 1.93354 0.00015 -0.01906 0.01102 -0.00690 1.92664 A33 1.94273 -0.00007 0.01929 -0.01488 0.00571 1.94844 A34 1.86345 -0.00018 -0.00773 0.00331 -0.00514 1.85830 A35 1.82261 0.00019 -0.02193 0.00529 -0.02019 1.80242 A36 1.96755 -0.00016 0.00050 -0.00128 0.00078 1.96833 A37 1.91862 0.00010 0.00985 -0.00470 0.00550 1.92413 A38 1.97321 -0.00004 0.00597 0.00652 0.01373 1.98694 A39 1.90193 -0.00010 0.00415 -0.01210 -0.00717 1.89476 A40 1.87910 0.00000 0.00173 0.00532 0.00644 1.88555 A41 1.80275 0.00012 -0.02071 -0.00021 -0.02392 1.77883 A42 1.90880 0.00005 0.01015 -0.00350 0.00706 1.91586 A43 1.95368 -0.00007 0.00028 0.00949 0.01104 1.96472 A44 1.92907 0.00001 0.00535 -0.00493 0.00080 1.92987 A45 1.98690 -0.00012 0.00418 -0.00104 0.00453 1.99143 A46 1.88167 0.00001 0.00084 -0.00005 0.00022 1.88189 A47 1.71019 -0.00032 -0.01643 -0.00657 -0.03078 1.67941 A48 2.14823 0.00001 -0.00593 0.00160 -0.00515 2.14308 A49 2.08120 -0.00016 0.00274 -0.00724 -0.00533 2.07588 A50 2.03950 0.00013 -0.00323 0.00195 -0.00167 2.03783 A51 2.12249 -0.00009 0.00220 -0.00143 0.00099 2.12348 A52 2.09524 -0.00008 -0.00144 -0.00180 -0.00334 2.09190 A53 2.06544 0.00016 -0.00077 0.00321 0.00234 2.06778 A54 2.10144 -0.00000 -0.00083 -0.00003 -0.00084 2.10060 A55 2.08504 0.00004 0.00114 0.00069 0.00181 2.08686 A56 2.09670 -0.00003 -0.00031 -0.00065 -0.00097 2.09573 A57 2.07931 0.00004 -0.00028 0.00072 0.00037 2.07968 A58 2.10323 -0.00004 0.00145 -0.00054 0.00094 2.10417 A59 2.10061 -0.00001 -0.00116 -0.00015 -0.00127 2.09934 A60 2.09600 -0.00001 -0.00020 -0.00043 -0.00061 2.09539 A61 2.09717 0.00001 -0.00053 0.00020 -0.00035 2.09681 A62 2.09001 -0.00000 0.00074 0.00025 0.00097 2.09098 A63 2.12712 -0.00007 0.00208 -0.00066 0.00163 2.12875 A64 2.09232 0.00005 -0.00066 -0.00031 -0.00108 2.09123 A65 2.06369 0.00002 -0.00140 0.00088 -0.00064 2.06306 A66 2.15621 -0.00003 -0.00164 -0.00557 -0.00748 2.14873 A67 2.06138 0.00006 0.00280 0.00693 0.00941 2.07079 A68 2.06308 -0.00003 -0.00318 -0.00209 -0.00539 2.05769 A69 2.10853 -0.00001 0.00125 0.00096 0.00227 2.11080 A70 2.10078 0.00007 0.00331 0.00166 0.00493 2.10571 A71 2.07383 -0.00006 -0.00455 -0.00256 -0.00716 2.06667 A72 2.10091 -0.00001 0.00077 -0.00031 0.00046 2.10137 A73 2.08428 0.00002 -0.00088 0.00070 -0.00019 2.08409 A74 2.09799 -0.00001 0.00013 -0.00038 -0.00026 2.09773 A75 2.08393 -0.00002 -0.00134 -0.00029 -0.00166 2.08227 A76 2.09881 0.00003 0.00071 0.00060 0.00132 2.10013 A77 2.10041 -0.00001 0.00063 -0.00031 0.00034 2.10074 A78 2.10020 0.00000 0.00144 -0.00020 0.00124 2.10145 A79 2.09732 -0.00003 -0.00041 -0.00019 -0.00060 2.09672 A80 2.08564 0.00002 -0.00103 0.00037 -0.00066 2.08498 A81 2.10939 0.00007 0.00114 0.00183 0.00303 2.11242 A82 2.07027 -0.00007 -0.01008 -0.00115 -0.01127 2.05900 A83 2.10344 -0.00000 0.00900 -0.00083 0.00811 2.11156 A84 2.07901 0.00049 -0.00823 0.00388 -0.00441 2.07460 A85 2.13202 -0.00031 0.00494 -0.00306 0.00182 2.13384 A86 2.07212 -0.00018 0.00321 -0.00086 0.00232 2.07444 A87 2.10679 0.00008 -0.00320 0.00123 -0.00196 2.10483 A88 2.09435 -0.00003 -0.00129 -0.00120 -0.00250 2.09185 A89 2.08202 -0.00005 0.00444 -0.00002 0.00441 2.08643 A90 2.09629 0.00005 0.00110 -0.00060 0.00050 2.09679 A91 2.08960 -0.00008 0.00104 -0.00174 -0.00070 2.08890 A92 2.09729 0.00003 -0.00214 0.00234 0.00020 2.09750 A93 2.08742 -0.00001 0.00168 0.00030 0.00198 2.08939 A94 2.09748 -0.00003 -0.00307 -0.00072 -0.00378 2.09369 A95 2.09828 0.00004 0.00137 0.00043 0.00180 2.10008 A96 2.09875 0.00005 -0.00161 0.00043 -0.00118 2.09758 A97 2.09620 0.00007 0.00209 0.00242 0.00451 2.10071 A98 2.08814 -0.00012 -0.00048 -0.00284 -0.00331 2.08483 A99 2.10468 0.00001 -0.00128 -0.00050 -0.00177 2.10291 A100 2.08577 0.00001 0.00205 0.00032 0.00236 2.08814 A101 2.09240 -0.00002 -0.00096 0.00026 -0.00070 2.09171 D1 -0.06398 0.00002 -0.00390 0.01042 0.00302 -0.06096 D2 -2.14980 -0.00002 0.00938 0.00519 0.00784 -2.14196 D3 1.99499 0.00004 0.03946 0.00945 0.04105 2.03604 D4 -2.95378 -0.00019 -0.11612 -0.03713 -0.14065 -3.09443 D5 1.24359 -0.00023 -0.10284 -0.04236 -0.13583 1.10776 D6 -0.89481 -0.00018 -0.07276 -0.03810 -0.10262 -0.99743 D7 1.53239 -0.00016 -0.09292 -0.02212 -0.11334 1.41905 D8 -0.55343 -0.00020 -0.07964 -0.02735 -0.10852 -0.66195 D9 -2.69183 -0.00015 -0.04955 -0.02309 -0.07531 -2.76714 D10 -1.21591 -0.00028 -0.13193 -0.05024 -0.17323 -1.38914 D11 2.98146 -0.00032 -0.11865 -0.05547 -0.16842 2.81304 D12 0.84306 -0.00026 -0.08857 -0.05121 -0.13521 0.70785 D13 0.06819 -0.00003 0.00453 -0.01115 -0.00300 0.06519 D14 0.85249 -0.00031 -0.25246 -0.12543 -0.38339 0.46911 D15 -1.88287 -0.00043 -0.10447 -0.05416 -0.15606 -2.03893 D16 2.57636 -0.00067 -0.13196 -0.07438 -0.20598 2.37038 D17 2.02499 -0.00034 -0.13086 -0.09346 -0.23020 1.79479 D18 -0.93018 -0.00024 -0.08785 -0.06978 -0.16365 -1.09383 D19 1.28032 -0.00011 0.10723 0.01234 0.12682 1.40714 D20 -1.67485 -0.00001 0.15024 0.03602 0.19337 -1.48148 D21 -2.27218 -0.00000 -0.04345 -0.05972 -0.10391 -2.37609 D22 1.05584 0.00010 -0.00044 -0.03604 -0.03736 1.01848 D23 -0.42085 0.00029 -0.01957 -0.04159 -0.06151 -0.48236 D24 2.90717 0.00038 0.02344 -0.01791 0.00504 2.91221 D25 1.75766 0.00016 0.05489 0.10905 0.16597 1.92364 D26 -1.46156 0.00012 0.02398 0.09776 0.12373 -1.33782 D27 3.07273 0.00027 0.03263 0.10185 0.13638 -3.07408 D28 -0.14649 0.00023 0.00173 0.09057 0.09414 -0.05235 D29 0.07373 0.00015 0.05469 0.11515 0.15917 0.23290 D30 3.13769 0.00011 0.02378 0.10386 0.11693 -3.02856 D31 -1.64330 0.00003 0.04333 0.10995 0.16012 -1.48318 D32 1.42066 -0.00002 0.01242 0.09867 0.11788 1.53854 D33 -2.78426 0.00019 0.05707 0.08493 0.13475 -2.64951 D34 0.36664 0.00019 0.06871 0.09082 0.15226 0.51891 D35 2.42959 -0.00014 -0.04454 0.03649 0.00022 2.42981 D36 -0.70269 -0.00015 -0.03290 0.04238 0.01773 -0.68496 D37 -1.06943 0.00004 0.02943 0.06546 0.09391 -0.97552 D38 2.08147 0.00003 0.04107 0.07135 0.11142 2.19290 D39 0.73062 0.00005 0.00752 0.05427 0.06179 0.79241 D40 -2.40166 0.00005 0.01916 0.06016 0.07930 -2.32236 D41 -2.00842 -0.00022 0.01019 -0.02429 -0.01288 -2.02131 D42 2.11805 -0.00005 0.01818 -0.01515 0.00540 2.12345 D43 0.07735 -0.00001 0.00640 -0.01205 -0.00176 0.07558 D44 0.01916 -0.00007 -0.03521 -0.02130 -0.05760 -0.03845 D45 -2.13755 0.00010 -0.02722 -0.01216 -0.03932 -2.17687 D46 2.10493 0.00013 -0.03900 -0.00906 -0.04648 2.05845 D47 2.26212 -0.00005 -0.03124 -0.01620 -0.04714 2.21498 D48 0.10541 0.00012 -0.02326 -0.00706 -0.02886 0.07655 D49 -1.93529 0.00016 -0.03503 -0.00396 -0.03602 -1.97131 D50 -2.82896 0.00003 0.08369 -0.03012 0.05598 -2.77298 D51 1.30487 -0.00007 0.11215 -0.05968 0.05517 1.36004 D52 -0.75342 0.00002 0.11327 -0.05924 0.05597 -0.69745 D53 -0.54298 -0.00009 0.07033 -0.02944 0.04139 -0.50159 D54 -2.69234 -0.00018 0.09879 -0.05900 0.04058 -2.65176 D55 1.53256 -0.00009 0.09991 -0.05856 0.04137 1.57393 D56 1.51267 -0.00018 0.09185 -0.04282 0.04635 1.55902 D57 -0.63669 -0.00028 0.12031 -0.07238 0.04554 -0.59114 D58 -2.69497 -0.00019 0.12143 -0.07193 0.04634 -2.64864 D59 3.02289 0.00007 0.01414 0.01587 0.02880 3.05169 D60 0.96853 -0.00003 0.01423 0.02324 0.03716 1.00569 D61 -1.11564 -0.00003 0.00629 0.01962 0.02501 -1.09062 D62 0.74016 0.00023 0.02898 0.01654 0.04430 0.78446 D63 -1.31421 0.00013 0.02907 0.02391 0.05266 -1.26155 D64 2.88481 0.00012 0.02113 0.02029 0.04052 2.92533 D65 -1.34312 0.00016 0.01623 0.02004 0.03658 -1.30654 D66 2.88570 0.00007 0.01632 0.02741 0.04494 2.93064 D67 0.80153 0.00006 0.00838 0.02380 0.03280 0.83433 D68 -0.08257 0.00004 -0.00385 0.01365 0.00544 -0.07713 D69 2.07456 0.00008 -0.01697 0.02398 0.00602 2.08058 D70 -2.23006 0.00001 0.00164 0.00657 0.00526 -2.22480 D71 0.14377 0.00006 -0.14170 0.03113 -0.11077 0.03300 D72 2.23767 0.00014 -0.16829 0.04407 -0.12469 2.11299 D73 -1.97390 0.00017 -0.17441 0.05393 -0.12020 -2.09410 D74 2.26982 0.00002 -0.17705 0.06191 -0.11565 2.15417 D75 -1.91946 0.00010 -0.20364 0.07485 -0.12956 -2.04902 D76 0.15215 0.00013 -0.20976 0.08471 -0.12507 0.02708 D77 -1.92032 0.00010 -0.17936 0.05672 -0.12236 -2.04268 D78 0.17358 0.00019 -0.20595 0.06965 -0.13627 0.03732 D79 2.24519 0.00021 -0.21207 0.07952 -0.13178 2.11342 D80 0.31253 0.00005 0.15680 -0.01846 0.13806 0.45059 D81 2.46120 0.00004 0.14987 -0.00765 0.14195 2.60314 D82 -1.72544 0.00002 0.15922 -0.00501 0.15456 -1.57088 D83 -1.77750 -0.00002 0.17627 -0.02945 0.14687 -1.63063 D84 0.37117 -0.00003 0.16935 -0.01864 0.15075 0.52192 D85 2.46772 -0.00006 0.17869 -0.01600 0.16336 2.63108 D86 2.43506 0.00015 0.18595 -0.03118 0.15414 2.58920 D87 -1.69945 0.00014 0.17903 -0.02037 0.15802 -1.54143 D88 0.39710 0.00012 0.18838 -0.01773 0.17063 0.56773 D89 -0.65456 -0.00025 -0.11295 -0.00324 -0.11539 -0.76995 D90 1.38555 -0.00012 -0.10996 -0.00966 -0.11963 1.26593 D91 -2.77698 -0.00018 -0.10187 -0.01414 -0.11550 -2.89248 D92 -2.79955 -0.00017 -0.10239 -0.00902 -0.11059 -2.91014 D93 -0.75944 -0.00004 -0.09940 -0.01544 -0.11483 -0.87427 D94 1.36121 -0.00010 -0.09131 -0.01992 -0.11070 1.25051 D95 1.39493 -0.00008 -0.11122 -0.01159 -0.12258 1.27235 D96 -2.84814 0.00005 -0.10824 -0.01800 -0.12682 -2.97496 D97 -0.72749 -0.00001 -0.10015 -0.02249 -0.12269 -0.85018 D98 -2.98221 0.00014 0.03420 0.02738 0.06160 -2.92061 D99 0.15310 0.00015 0.03395 0.02536 0.05934 0.21245 D100 -0.02290 0.00002 -0.00723 0.00331 -0.00395 -0.02684 D101 3.11242 0.00002 -0.00748 0.00128 -0.00621 3.10621 D102 3.00241 -0.00012 -0.03262 -0.02659 -0.05924 2.94318 D103 -0.15090 -0.00017 -0.03086 -0.03520 -0.06610 -0.21699 D104 0.03578 -0.00002 0.00806 -0.00440 0.00368 0.03946 D105 -3.11753 -0.00007 0.00981 -0.01301 -0.00318 -3.12071 D106 -0.00158 0.00000 0.00049 -0.00003 0.00047 -0.00111 D107 3.14091 -0.00001 0.00131 -0.00006 0.00126 -3.14102 D108 -3.13700 -0.00000 0.00073 0.00198 0.00272 -3.13428 D109 0.00550 -0.00002 0.00155 0.00195 0.00351 0.00900 D110 0.01437 -0.00002 0.00581 -0.00233 0.00349 0.01785 D111 -3.13597 0.00001 0.00756 0.00186 0.00941 -3.12656 D112 -3.12813 -0.00001 0.00499 -0.00230 0.00270 -3.12543 D113 0.00472 0.00003 0.00673 0.00189 0.00862 0.01334 D114 -0.00179 0.00002 -0.00504 0.00126 -0.00379 -0.00558 D115 3.13483 0.00003 -0.00326 0.00457 0.00129 3.13612 D116 -3.13465 -0.00001 -0.00679 -0.00292 -0.00971 3.13883 D117 0.00197 -0.00000 -0.00502 0.00039 -0.00463 -0.00266 D118 -0.02411 0.00000 -0.00211 0.00223 0.00011 -0.02400 D119 3.12902 0.00005 -0.00384 0.01071 0.00686 3.13588 D120 3.12244 -0.00001 -0.00387 -0.00107 -0.00495 3.11748 D121 -0.00762 0.00004 -0.00560 0.00741 0.00180 -0.00582 D122 3.09025 0.00000 -0.03378 -0.00642 -0.03992 3.05033 D123 -0.04187 -0.00002 -0.03476 -0.01394 -0.04851 -0.09038 D124 0.02636 0.00004 -0.00307 0.00450 0.00140 0.02776 D125 -3.10576 0.00002 -0.00405 -0.00302 -0.00718 -3.11295 D126 -3.09294 0.00001 0.03141 0.00619 0.03776 -3.05518 D127 0.03440 -0.00002 0.03607 -0.00644 0.02982 0.06421 D128 -0.02476 -0.00003 0.00227 -0.00467 -0.00240 -0.02716 D129 3.10258 -0.00006 0.00693 -0.01730 -0.01035 3.09223 D130 -0.00956 -0.00002 0.00149 -0.00145 0.00008 -0.00948 D131 3.13734 -0.00002 -0.00147 -0.00466 -0.00612 3.13123 D132 3.12270 -0.00000 0.00250 0.00598 0.00854 3.13125 D133 -0.01358 -0.00001 -0.00045 0.00277 0.00234 -0.01123 D134 -0.00947 -0.00001 0.00090 -0.00159 -0.00071 -0.01018 D135 3.14148 -0.00000 0.00117 -0.00112 0.00004 3.14152 D136 3.12676 -0.00001 0.00388 0.00165 0.00554 3.13230 D137 -0.00547 0.00000 0.00415 0.00212 0.00629 0.00082 D138 0.01107 0.00003 -0.00169 0.00144 -0.00027 0.01081 D139 -3.12481 0.00003 -0.00249 0.00593 0.00348 -3.12133 D140 -3.13989 0.00002 -0.00196 0.00097 -0.00101 -3.14090 D141 0.00741 0.00002 -0.00276 0.00547 0.00274 0.01015 D142 0.00632 -0.00000 0.00011 0.00177 0.00192 0.00824 D143 -3.12075 0.00003 -0.00451 0.01465 0.01026 -3.11048 D144 -3.14094 -0.00001 0.00090 -0.00269 -0.00180 3.14044 D145 0.01518 0.00003 -0.00372 0.01018 0.00654 0.02172 D146 -3.12167 -0.00003 0.00701 0.00425 0.01124 -3.11043 D147 0.01298 -0.00005 -0.00045 0.00570 0.00525 0.01823 D148 0.01093 -0.00003 -0.00421 -0.00145 -0.00567 0.00526 D149 -3.13760 -0.00005 -0.01167 -0.00000 -0.01166 3.13392 D150 -3.13945 0.00002 -0.00465 -0.00454 -0.00922 3.13452 D151 0.02982 0.00000 0.00302 -0.00826 -0.00526 0.02456 D152 0.01142 0.00001 0.00702 0.00130 0.00833 0.01974 D153 -3.10250 -0.00000 0.01468 -0.00241 0.01228 -3.09022 D154 -0.02309 0.00001 -0.00142 0.00091 -0.00051 -0.02361 D155 3.12041 0.00003 -0.00229 0.00268 0.00039 3.12080 D156 3.12539 0.00003 0.00602 -0.00052 0.00549 3.13088 D157 -0.01429 0.00004 0.00515 0.00124 0.00640 -0.00789 D158 0.01272 0.00001 0.00432 -0.00019 0.00414 0.01686 D159 -3.13480 0.00002 0.00143 0.00187 0.00331 -3.13149 D160 -3.13079 -0.00000 0.00519 -0.00197 0.00323 -3.12756 D161 0.00488 0.00001 0.00231 0.00009 0.00240 0.00727 D162 0.00951 -0.00002 -0.00148 0.00003 -0.00144 0.00807 D163 3.13701 -0.00001 -0.00095 0.00121 0.00026 3.13728 D164 -3.12616 -0.00003 0.00142 -0.00202 -0.00059 -3.12675 D165 0.00135 -0.00002 0.00195 -0.00084 0.00112 0.00247 D166 -0.02173 0.00001 -0.00422 -0.00060 -0.00482 -0.02654 D167 3.09209 0.00003 -0.01186 0.00313 -0.00873 3.08335 D168 3.13389 0.00000 -0.00476 -0.00181 -0.00657 3.12732 D169 -0.03549 0.00002 -0.01240 0.00192 -0.01049 -0.04597 Item Value Threshold Converged? Maximum Force 0.001064 0.000450 NO RMS Force 0.000163 0.000300 YES Maximum Displacement 0.780112 0.001800 NO RMS Displacement 0.171885 0.001200 NO Predicted change in Energy=-4.395286D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C24H25OP Framework group C1[X(C24H25OP)] Deg. of freedom 147 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 -0.002139 0.018870 -0.205668 2 6 0 -0.874229 0.066550 -1.858819 3 6 0 -2.243597 0.238996 -1.191852 4 6 0 -3.278885 -0.904326 -1.387099 5 6 0 -4.670994 -0.262125 -1.109506 6 6 0 -4.379984 1.230488 -0.815337 7 6 0 -3.062950 1.485874 -1.559648 8 1 0 -3.231921 1.512831 -2.645921 9 1 0 -2.561780 2.417184 -1.275120 10 1 0 -5.197853 1.890686 -1.123372 11 1 0 -4.209309 1.379365 0.256668 12 1 0 -5.320574 -0.358876 -1.987973 13 1 0 -5.198464 -0.741653 -0.279213 14 1 0 -3.052401 -1.748890 -0.732311 15 1 0 -3.235548 -1.281366 -2.414962 16 8 0 -1.777611 0.336397 0.168315 17 1 0 -0.707563 -0.872049 -2.398169 18 1 0 -0.535714 0.885310 -2.501515 19 6 0 1.731231 -0.107971 -1.077122 20 6 0 2.605743 0.983776 -1.192391 21 6 0 3.719741 0.946707 -2.038995 22 6 0 3.990936 -0.190736 -2.796352 23 6 0 3.125518 -1.284032 -2.715978 24 6 0 2.010032 -1.231964 -1.880564 25 1 0 1.352732 -2.099107 -1.845239 26 1 0 3.319065 -2.177718 -3.303832 27 1 0 4.862514 -0.228298 -3.444075 28 1 0 4.374943 1.811787 -2.101532 29 1 0 2.419612 1.887306 -0.621906 30 6 0 0.048006 -1.560897 0.789840 31 6 0 1.222616 -2.309048 0.984891 32 6 0 1.232421 -3.424152 1.825854 33 6 0 0.074325 -3.810297 2.498913 34 6 0 -1.092373 -3.064027 2.333570 35 6 0 -1.104979 -1.950867 1.494051 36 1 0 -1.995112 -1.349616 1.381203 37 1 0 -1.997621 -3.341796 2.866351 38 1 0 0.083239 -4.678190 3.152928 39 1 0 2.151425 -3.989931 1.950960 40 1 0 2.141717 -2.032488 0.486128 41 6 0 0.485559 1.404640 0.930824 42 6 0 1.598880 1.233027 1.771123 43 6 0 1.974008 2.233299 2.663231 44 6 0 1.260025 3.434797 2.711700 45 6 0 0.159651 3.618148 1.877591 46 6 0 -0.236118 2.601653 1.001803 47 1 0 -1.124180 2.728575 0.394766 48 1 0 -0.404936 4.545654 1.909360 49 1 0 1.561158 4.217477 3.402682 50 1 0 2.825545 2.077158 3.319665 51 1 0 2.166506 0.307337 1.734556 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2132301 0.1710501 0.1577321 Standard basis: 6-31G(d) (6D, 7F) There are 444 symmetry adapted cartesian basis functions of A symmetry. There are 444 symmetry adapted basis functions of A symmetry. 444 basis functions, 852 primitive gaussians, 444 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2521.5900488132 Hartrees. NAtoms= 51 NActive= 51 NUniq= 51 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= 444 RedAO= T EigKep= 4.82D-04 NBF= 444 NBsUse= 444 1.00D-06 EigRej= -1.00D+00 NBFU= 444 Initial guess from the checkpoint file: "/scratch/webmo-5066/610391/Gau-1195.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999799 -0.007967 -0.003760 -0.018024 Ang= -2.30 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1346.14193451 A.U. after 13 cycles NFock= 13 Conv=0.61D-08 -V/T= 2.0083 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 0.000035114 -0.000952137 -0.008682169 2 6 0.000789412 -0.004780856 0.003578073 3 6 -0.002497414 0.002307923 -0.000177018 4 6 0.001002948 0.000432220 -0.000888329 5 6 0.000549828 -0.001075461 -0.001114029 6 6 0.000571721 0.000958907 0.002256488 7 6 0.001482275 -0.000254363 -0.001065063 8 1 0.000097506 -0.000027309 0.000214185 9 1 -0.000102349 -0.000029640 -0.000129302 10 1 0.000058887 0.000318593 0.000068931 11 1 -0.000025697 -0.000021933 0.000401125 12 1 -0.000419624 0.000353735 -0.000310289 13 1 -0.000414170 -0.000529926 -0.000496682 14 1 0.000257903 -0.000648405 -0.000863784 15 1 -0.000690390 0.001228950 0.000257982 16 8 -0.003333262 0.003079116 0.004168170 17 1 0.000527305 0.000635723 0.001613999 18 1 0.000988876 0.000433745 -0.001180964 19 6 -0.000343898 -0.000357202 0.003729641 20 6 -0.000488928 0.000558222 0.000545246 21 6 0.000206621 -0.000862953 -0.000257848 22 6 -0.000036602 -0.000421022 0.000013201 23 6 0.000004607 0.000129115 -0.000536825 24 6 -0.000290166 -0.000413182 -0.000246574 25 1 0.000217589 0.000090883 -0.000083187 26 1 -0.000178743 -0.000048422 0.000273899 27 1 -0.000023373 0.000442422 0.000202577 28 1 0.000065112 0.000216841 -0.000271562 29 1 -0.000261753 0.000453416 -0.000170634 30 6 0.000626853 -0.000157594 -0.000977475 31 6 0.000139357 -0.000505183 0.000260756 32 6 0.000019976 0.000734825 0.000540275 33 6 0.000466525 -0.000054635 0.000164736 34 6 -0.000374250 -0.000395704 -0.000238103 35 6 -0.001453784 -0.000079477 0.000086584 36 1 0.001197724 -0.000758439 0.000337943 37 1 0.000169042 -0.000272501 0.000184006 38 1 -0.000133060 -0.000132652 -0.000055684 39 1 -0.000212876 0.000135140 -0.000360682 40 1 -0.000203776 0.001105828 0.000154577 41 6 0.000854124 -0.000532116 -0.000571971 42 6 0.000532158 -0.001166454 0.001781329 43 6 0.001399883 0.000841805 -0.000787875 44 6 -0.001213295 -0.000333461 -0.001162425 45 6 -0.001007279 -0.000411748 0.002053843 46 6 0.000498278 -0.000025004 -0.001151460 47 1 -0.000335590 -0.000027830 -0.000273996 48 1 0.000453933 0.000069187 -0.000256092 49 1 0.000267293 0.000132650 -0.000060969 50 1 -0.000016106 0.000043430 -0.000310282 51 1 0.000575532 0.000572934 -0.000206287 ------------------------------------------------------------------- Cartesian Forces: Max 0.008682169 RMS 0.001237754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004638427 RMS 0.000739468 Search for a local minimum. Step number 40 out of a maximum of 306 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 39 40 DE= 9.48D-05 DEPred=-4.40D-04 R=-2.16D-01 Trust test=-2.16D-01 RLast= 1.17D+00 DXMaxT set to 9.07D-01 ITU= -1 1 1 1 -1 1 -1 1 -1 1 1 1 -1 1 -1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00003 0.00090 0.00283 0.00408 0.00706 Eigenvalues --- 0.00896 0.01400 0.01607 0.01833 0.01917 Eigenvalues --- 0.01992 0.02114 0.02594 0.02636 0.02797 Eigenvalues --- 0.02824 0.02848 0.02852 0.02854 0.02854 Eigenvalues --- 0.02855 0.02856 0.02856 0.02856 0.02857 Eigenvalues --- 0.02857 0.02857 0.02858 0.02858 0.02859 Eigenvalues --- 0.02864 0.02875 0.02888 0.02897 0.02975 Eigenvalues --- 0.03070 0.03616 0.03685 0.04202 0.04288 Eigenvalues --- 0.04472 0.04822 0.04911 0.04943 0.05245 Eigenvalues --- 0.05328 0.05483 0.05607 0.05774 0.06411 Eigenvalues --- 0.06691 0.06815 0.07164 0.07325 0.07377 Eigenvalues --- 0.08734 0.09064 0.10418 0.11032 0.11651 Eigenvalues --- 0.11796 0.13387 0.14500 0.15839 0.15978 Eigenvalues --- 0.15991 0.15994 0.15999 0.16000 0.16000 Eigenvalues --- 0.16005 0.16013 0.16019 0.16058 0.16081 Eigenvalues --- 0.16129 0.16176 0.16415 0.19402 0.19802 Eigenvalues --- 0.20446 0.20568 0.21850 0.21978 0.22002 Eigenvalues --- 0.22007 0.22022 0.22078 0.22169 0.22686 Eigenvalues --- 0.23405 0.23647 0.24046 0.26001 0.26563 Eigenvalues --- 0.26898 0.27643 0.28161 0.28708 0.29346 Eigenvalues --- 0.29825 0.30583 0.31460 0.31944 0.31968 Eigenvalues --- 0.31989 0.32010 0.32093 0.32159 0.32179 Eigenvalues --- 0.32304 0.32356 0.32692 0.32971 0.33239 Eigenvalues --- 0.33244 0.33247 0.33250 0.33253 0.33258 Eigenvalues --- 0.33262 0.33270 0.33419 0.33653 0.33832 Eigenvalues --- 0.34243 0.34991 0.36243 0.41316 0.50317 Eigenvalues --- 0.50469 0.50608 0.50990 0.51252 0.51712 Eigenvalues --- 0.55680 0.55938 0.55988 0.56654 0.56706 Eigenvalues --- 0.56737 0.56768 0.56775 0.56806 0.56883 Eigenvalues --- 0.57208 0.57916 Eigenvalue 1 is 2.80D-05 Eigenvector: D78 D79 D75 D76 D72 1 0.23130 0.22629 0.22595 0.22094 0.20921 D77 D73 D88 D85 D74 1 0.20522 0.20420 -0.20411 -0.20352 0.19987 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-1.49726808D-03. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 7 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.48731 0.51269 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.08768105 RMS(Int)= 0.00448818 Iteration 2 RMS(Cart)= 0.00730274 RMS(Int)= 0.00068827 Iteration 3 RMS(Cart)= 0.00004445 RMS(Int)= 0.00068785 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00068785 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.53319 0.00337 0.03577 0.00465 0.04255 3.57575 R2 3.48089 -0.00167 -0.03729 0.00408 -0.03144 3.44945 R3 3.67409 0.00037 -0.00545 -0.00713 -0.01258 3.66151 R4 3.52990 0.00023 -0.00870 0.00313 -0.00557 3.52433 R5 3.50992 0.00139 0.01756 0.00190 0.01946 3.52938 R6 2.89674 -0.00303 -0.00998 -0.00341 -0.01574 2.88100 R7 2.06979 0.00006 -0.00048 -0.00027 -0.00075 2.06903 R8 2.06838 0.00025 0.00046 0.00046 0.00092 2.06930 R9 2.93798 -0.00182 -0.00799 -0.00181 -0.00976 2.92821 R10 2.90386 0.00146 0.00108 -0.00041 0.00087 2.90473 R11 2.72323 -0.00161 0.00143 -0.00189 -0.00302 2.72021 R12 2.94424 -0.00008 -0.00502 -0.00062 -0.00583 2.93841 R13 2.06433 0.00082 0.00101 -0.00013 0.00088 2.06521 R14 2.07056 0.00084 0.00176 0.00035 0.00211 2.07266 R15 2.92701 0.00030 0.00522 0.00318 0.00825 2.93526 R16 2.07269 -0.00031 -0.00072 -0.00084 -0.00156 2.07113 R17 2.06798 0.00045 0.00051 0.00011 0.00063 2.06861 R18 2.89924 0.00018 0.00286 0.00125 0.00422 2.90346 R19 2.06979 0.00018 0.00002 -0.00014 -0.00012 2.06967 R20 2.07051 -0.00036 -0.00039 -0.00050 -0.00089 2.06962 R21 2.07807 0.00015 -0.00024 0.00007 -0.00017 2.07790 R22 2.06963 0.00003 0.00029 -0.00040 -0.00010 2.06953 R23 2.65234 0.00051 -0.00082 0.00148 0.00063 2.65297 R24 2.66351 0.00015 0.00055 -0.00112 -0.00060 2.66291 R25 2.64501 -0.00053 -0.00021 -0.00108 -0.00129 2.64372 R26 2.04969 0.00001 -0.00013 -0.00013 -0.00026 2.04943 R27 2.63270 -0.00002 -0.00054 0.00106 0.00055 2.63325 R28 2.05413 0.00032 0.00043 -0.00003 0.00039 2.05452 R29 2.63934 -0.00019 0.00029 -0.00068 -0.00037 2.63897 R30 2.05329 0.00028 0.00039 0.00000 0.00039 2.05369 R31 2.63543 0.00016 -0.00033 0.00078 0.00045 2.63589 R32 2.05425 0.00029 0.00042 -0.00003 0.00038 2.05464 R33 2.05731 -0.00013 -0.00113 0.00009 -0.00104 2.05627 R34 2.65739 -0.00059 -0.00193 -0.00010 -0.00203 2.65536 R35 2.65731 0.00095 -0.00029 -0.00030 -0.00059 2.65672 R36 2.63938 -0.00075 -0.00044 0.00033 -0.00011 2.63927 R37 2.04405 0.00095 0.00129 0.00017 0.00146 2.04551 R38 2.63432 0.00038 0.00058 -0.00017 0.00041 2.63474 R39 2.05305 0.00035 0.00055 -0.00002 0.00053 2.05358 R40 2.63577 0.00001 0.00037 0.00036 0.00073 2.63651 R41 2.05368 0.00017 0.00020 0.00002 0.00023 2.05391 R42 2.63485 0.00067 0.00063 0.00007 0.00070 2.63555 R43 2.05319 0.00034 0.00049 -0.00004 0.00045 2.05364 R44 2.04106 0.00110 0.00314 -0.00012 0.00302 2.04408 R45 2.65575 -0.00061 -0.00175 -0.00056 -0.00231 2.65343 R46 2.64474 -0.00038 -0.00019 0.00265 0.00246 2.64720 R47 2.63013 0.00154 0.00264 0.00049 0.00313 2.63326 R48 2.05315 -0.00073 -0.00047 -0.00009 -0.00056 2.05258 R49 2.64273 -0.00118 -0.00165 -0.00053 -0.00218 2.64054 R50 2.05312 0.00029 0.00056 0.00004 0.00060 2.05372 R51 2.63220 0.00067 0.00152 0.00045 0.00197 2.63417 R52 2.05340 0.00023 0.00037 0.00000 0.00037 2.05377 R53 2.64352 -0.00105 -0.00142 -0.00063 -0.00205 2.64147 R54 2.05280 0.00040 0.00078 0.00005 0.00083 2.05363 R55 2.04689 -0.00039 0.00010 -0.00022 -0.00013 2.04677 A1 1.29276 -0.00177 -0.00441 -0.00395 -0.01099 1.28177 A2 1.59200 -0.00084 0.00202 -0.00471 -0.00610 1.58589 A3 2.10054 0.00041 -0.06594 0.00374 -0.06258 2.03796 A4 2.27112 -0.00057 0.08521 -0.00564 0.08087 2.35199 A5 2.86351 -0.00269 -0.04219 -0.00787 -0.04737 2.81614 A6 1.63430 0.00251 0.03582 0.00565 0.04034 1.67464 A7 1.57104 -0.00046 -0.01917 -0.00424 -0.02479 1.54626 A8 1.73125 -0.00052 0.01920 -0.00097 0.01738 1.74864 A9 1.65975 0.00156 -0.00019 0.00907 0.01293 1.67268 A10 1.87323 0.00010 -0.02391 0.00094 -0.02399 1.84924 A11 1.60564 0.00022 -0.00875 0.00247 -0.00462 1.60102 A12 1.92045 0.00058 0.02417 0.01033 0.03440 1.95485 A13 1.97577 -0.00037 -0.00836 -0.00920 -0.01849 1.95728 A14 2.03375 0.00053 0.00043 0.00306 0.00210 2.03585 A15 2.03490 -0.00105 -0.01163 -0.00617 -0.01758 2.01732 A16 1.88055 0.00016 0.00409 0.00020 0.00482 1.88537 A17 2.04597 0.00015 0.00267 0.00097 0.00373 2.04970 A18 2.05270 0.00039 0.00197 0.00002 0.00267 2.05537 A19 1.70057 -0.00021 -0.00286 -0.00097 -0.00479 1.69578 A20 1.78400 -0.00029 0.00331 -0.00317 -0.00025 1.78375 A21 1.96445 -0.00011 -0.00411 -0.00116 -0.00519 1.95926 A22 1.92142 0.00008 -0.00217 0.00497 0.00345 1.92487 A23 1.84366 0.00080 0.00256 -0.00194 0.00015 1.84381 A24 1.93394 -0.00038 0.00185 0.00227 0.00424 1.93818 A25 1.92253 -0.00079 -0.00708 -0.00356 -0.01046 1.91208 A26 1.97918 -0.00025 -0.00258 -0.00111 -0.00351 1.97567 A27 1.92231 0.00006 0.00190 0.00168 0.00367 1.92598 A28 1.86299 0.00051 0.00299 0.00247 0.00540 1.86839 A29 1.83711 0.00015 0.00536 0.00365 0.00835 1.84545 A30 1.92849 -0.00047 -0.00044 0.00036 0.00010 1.92858 A31 1.96626 -0.00017 -0.00819 -0.00345 -0.01144 1.95482 A32 1.92664 -0.00025 0.00354 0.00289 0.00657 1.93321 A33 1.94844 0.00042 -0.00293 -0.00311 -0.00578 1.94266 A34 1.85830 0.00029 0.00264 -0.00025 0.00228 1.86058 A35 1.80242 -0.00038 0.01035 0.00447 0.01442 1.81684 A36 1.96833 0.00065 -0.00040 -0.00006 -0.00034 1.96799 A37 1.92413 -0.00039 -0.00282 -0.00056 -0.00327 1.92086 A38 1.98694 0.00013 -0.00704 -0.00329 -0.01021 1.97674 A39 1.89476 0.00001 0.00367 0.00133 0.00511 1.89987 A40 1.88555 -0.00006 -0.00330 -0.00163 -0.00500 1.88055 A41 1.77883 0.00051 0.01226 0.00361 0.01592 1.79475 A42 1.91586 -0.00041 -0.00362 -0.00197 -0.00557 1.91028 A43 1.96472 0.00007 -0.00566 0.00047 -0.00522 1.95951 A44 1.92987 -0.00047 -0.00041 -0.00048 -0.00094 1.92893 A45 1.99143 0.00012 -0.00232 -0.00092 -0.00324 1.98819 A46 1.88189 0.00015 -0.00011 -0.00066 -0.00075 1.88114 A47 1.67941 0.00176 0.01578 0.00237 0.02019 1.69960 A48 2.14308 0.00139 0.00264 0.00055 0.00344 2.14653 A49 2.07588 -0.00090 0.00273 -0.00243 0.00055 2.07642 A50 2.03783 -0.00042 0.00086 0.00078 0.00176 2.03958 A51 2.12348 0.00006 -0.00051 -0.00080 -0.00138 2.12210 A52 2.09190 0.00053 0.00171 -0.00036 0.00139 2.09329 A53 2.06778 -0.00059 -0.00120 0.00117 0.00001 2.06778 A54 2.10060 0.00030 0.00043 0.00016 0.00059 2.10119 A55 2.08686 -0.00025 -0.00093 0.00034 -0.00058 2.08627 A56 2.09573 -0.00005 0.00050 -0.00050 -0.00000 2.09572 A57 2.07968 -0.00011 -0.00019 0.00033 0.00017 2.07984 A58 2.10417 -0.00014 -0.00048 -0.00055 -0.00104 2.10312 A59 2.09934 0.00025 0.00065 0.00023 0.00087 2.10021 A60 2.09539 -0.00007 0.00031 -0.00024 0.00007 2.09545 A61 2.09681 0.00006 0.00018 0.00031 0.00049 2.09731 A62 2.09098 0.00001 -0.00050 -0.00007 -0.00056 2.09042 A63 2.12875 0.00025 -0.00084 -0.00024 -0.00114 2.12761 A64 2.09123 -0.00034 0.00056 -0.00037 0.00022 2.09146 A65 2.06306 0.00009 0.00033 0.00059 0.00095 2.06401 A66 2.14873 -0.00464 0.00383 -0.00538 -0.00153 2.14719 A67 2.07079 0.00461 -0.00482 0.00620 0.00142 2.07221 A68 2.05769 0.00007 0.00277 -0.00021 0.00256 2.06025 A69 2.11080 0.00047 -0.00116 0.00040 -0.00076 2.11004 A70 2.10571 -0.00086 -0.00253 0.00016 -0.00235 2.10336 A71 2.06667 0.00040 0.00367 -0.00057 0.00311 2.06978 A72 2.10137 -0.00008 -0.00024 -0.00029 -0.00053 2.10084 A73 2.08409 -0.00009 0.00010 0.00010 0.00020 2.08429 A74 2.09773 0.00017 0.00013 0.00020 0.00033 2.09806 A75 2.08227 0.00006 0.00085 -0.00002 0.00083 2.08310 A76 2.10013 -0.00012 -0.00068 0.00023 -0.00045 2.09969 A77 2.10074 0.00005 -0.00017 -0.00021 -0.00038 2.10036 A78 2.10145 0.00001 -0.00064 0.00002 -0.00062 2.10083 A79 2.09672 0.00003 0.00031 -0.00033 -0.00002 2.09670 A80 2.08498 -0.00004 0.00034 0.00031 0.00065 2.08563 A81 2.11242 -0.00052 -0.00155 0.00012 -0.00143 2.11098 A82 2.05900 0.00123 0.00578 0.00088 0.00667 2.06567 A83 2.11156 -0.00071 -0.00416 -0.00107 -0.00522 2.10634 A84 2.07460 0.00170 0.00226 0.00805 0.01032 2.08492 A85 2.13384 -0.00092 -0.00093 -0.00534 -0.00628 2.12756 A86 2.07444 -0.00078 -0.00119 -0.00265 -0.00384 2.07060 A87 2.10483 0.00046 0.00101 0.00159 0.00260 2.10743 A88 2.09185 0.00012 0.00128 -0.00020 0.00108 2.09294 A89 2.08643 -0.00058 -0.00226 -0.00139 -0.00365 2.08278 A90 2.09679 -0.00017 -0.00025 0.00034 0.00009 2.09688 A91 2.08890 0.00021 0.00036 -0.00068 -0.00032 2.08858 A92 2.09750 -0.00005 -0.00010 0.00033 0.00023 2.09773 A93 2.08939 -0.00048 -0.00101 -0.00076 -0.00178 2.08762 A94 2.09369 0.00044 0.00194 -0.00007 0.00187 2.09556 A95 2.10008 0.00003 -0.00092 0.00084 -0.00008 2.09999 A96 2.09758 0.00033 0.00060 0.00017 0.00077 2.09835 A97 2.10071 -0.00046 -0.00231 0.00053 -0.00178 2.09894 A98 2.08483 0.00013 0.00170 -0.00070 0.00100 2.08583 A99 2.10291 0.00064 0.00091 0.00133 0.00223 2.10515 A100 2.08814 -0.00050 -0.00121 -0.00081 -0.00202 2.08611 A101 2.09171 -0.00014 0.00036 -0.00049 -0.00014 2.09157 D1 -0.06096 -0.00003 -0.00155 -0.00053 -0.00134 -0.06229 D2 -2.14196 -0.00085 -0.00402 -0.00747 -0.01029 -2.15225 D3 2.03604 -0.00121 -0.02105 -0.00887 -0.02832 2.00772 D4 -3.09443 0.00073 0.07211 -0.00086 0.06892 -3.02550 D5 1.10776 -0.00009 0.06964 -0.00780 0.05997 1.16773 D6 -0.99743 -0.00045 0.05261 -0.00920 0.04194 -0.95549 D7 1.41905 0.00178 0.05811 0.00259 0.06058 1.47964 D8 -0.66195 0.00096 0.05564 -0.00435 0.05163 -0.61032 D9 -2.76714 0.00060 0.03861 -0.00575 0.03360 -2.73354 D10 -1.38914 0.00199 0.08882 0.00629 0.09332 -1.29582 D11 2.81304 0.00117 0.08635 -0.00065 0.08437 2.89741 D12 0.70785 0.00081 0.06932 -0.00205 0.06634 0.77419 D13 0.06519 0.00002 0.00154 0.00055 0.00131 0.06650 D14 0.46911 -0.00102 0.19656 -0.01249 0.18564 0.65474 D15 -2.03893 0.00016 0.08001 -0.00207 0.07749 -1.96145 D16 2.37038 0.00004 0.10561 -0.00285 0.10315 2.47352 D17 1.79479 -0.00050 0.11802 -0.01460 0.10478 1.89957 D18 -1.09383 -0.00072 0.08390 -0.00954 0.07577 -1.01806 D19 1.40714 0.00070 -0.06502 -0.00164 -0.06847 1.33868 D20 -1.48148 0.00048 -0.09914 0.00342 -0.09747 -1.57895 D21 -2.37609 -0.00031 0.05327 -0.01185 0.04164 -2.33445 D22 1.01848 -0.00054 0.01915 -0.00679 0.01263 1.03111 D23 -0.48236 0.00003 0.03154 -0.00921 0.02245 -0.45991 D24 2.91221 -0.00020 -0.00258 -0.00416 -0.00656 2.90565 D25 1.92364 -0.00014 -0.08509 0.02180 -0.06383 1.85980 D26 -1.33782 0.00027 -0.06344 0.02797 -0.03599 -1.37381 D27 -3.07408 -0.00076 -0.06992 0.02014 -0.05022 -3.12430 D28 -0.05235 -0.00035 -0.04826 0.02632 -0.02238 -0.07473 D29 0.23290 0.00107 -0.08160 0.02709 -0.05194 0.18096 D30 -3.02856 0.00148 -0.05995 0.03326 -0.02409 -3.05266 D31 -1.48318 -0.00044 -0.08209 0.01753 -0.06619 -1.54937 D32 1.53854 -0.00004 -0.06044 0.02370 -0.03834 1.50020 D33 -2.64951 -0.00094 -0.06909 0.00453 -0.06293 -2.71244 D34 0.51891 -0.00074 -0.07806 0.00207 -0.07438 0.44453 D35 2.42981 0.00168 -0.00011 0.01186 0.01005 2.43986 D36 -0.68496 0.00188 -0.00909 0.00940 -0.00140 -0.68636 D37 -0.97552 -0.00080 -0.04815 0.00509 -0.04306 -1.01858 D38 2.19290 -0.00061 -0.05713 0.00263 -0.05451 2.13839 D39 0.79241 -0.00081 -0.03168 0.00725 -0.02434 0.76806 D40 -2.32236 -0.00061 -0.04066 0.00479 -0.03579 -2.35815 D41 -2.02131 0.00021 0.00661 0.00232 0.00859 -2.01272 D42 2.12345 0.00013 -0.00277 0.00605 0.00287 2.12632 D43 0.07558 0.00001 0.00090 0.00070 0.00075 0.07634 D44 -0.03845 0.00113 0.02953 0.01633 0.04608 0.00763 D45 -2.17687 0.00105 0.02016 0.02006 0.04035 -2.13652 D46 2.05845 0.00093 0.02383 0.01471 0.03824 2.09669 D47 2.21498 0.00083 0.02417 0.01337 0.03734 2.25232 D48 0.07655 0.00074 0.01480 0.01710 0.03162 0.10817 D49 -1.97131 0.00062 0.01847 0.01175 0.02951 -1.94181 D50 -2.77298 -0.00003 -0.02870 -0.03002 -0.05927 -2.83225 D51 1.36004 -0.00001 -0.02829 -0.02877 -0.05756 1.30248 D52 -0.69745 0.00009 -0.02869 -0.03100 -0.06027 -0.75773 D53 -0.50159 0.00035 -0.02122 -0.03202 -0.05323 -0.55482 D54 -2.65176 0.00037 -0.02080 -0.03076 -0.05152 -2.70328 D55 1.57393 0.00047 -0.02121 -0.03299 -0.05423 1.51970 D56 1.55902 0.00022 -0.02377 -0.02856 -0.05173 1.50729 D57 -0.59114 0.00024 -0.02335 -0.02730 -0.05002 -0.64117 D58 -2.64864 0.00034 -0.02376 -0.02954 -0.05273 -2.70137 D59 3.05169 -0.00039 -0.01477 0.00518 -0.00945 3.04224 D60 1.00569 0.00006 -0.01905 0.00472 -0.01417 0.99152 D61 -1.09062 0.00011 -0.01282 0.00660 -0.00605 -1.09667 D62 0.78446 -0.00062 -0.02271 0.00661 -0.01617 0.76829 D63 -1.26155 -0.00017 -0.02700 0.00614 -0.02088 -1.28243 D64 2.92533 -0.00012 -0.02077 0.00802 -0.01276 2.91257 D65 -1.30654 -0.00037 -0.01876 0.00740 -0.01159 -1.31813 D66 2.93064 0.00008 -0.02304 0.00694 -0.01631 2.91433 D67 0.83433 0.00013 -0.01682 0.00881 -0.00818 0.82615 D68 -0.07713 -0.00013 -0.00279 -0.00074 -0.00263 -0.07977 D69 2.08058 -0.00013 -0.00309 -0.00068 -0.00330 2.07728 D70 -2.22480 -0.00050 -0.00270 -0.00221 -0.00452 -2.22932 D71 0.03300 0.00035 0.05679 0.04580 0.10267 0.13567 D72 2.11299 -0.00011 0.06392 0.05155 0.11545 2.22844 D73 -2.09410 -0.00018 0.06162 0.04921 0.11093 -1.98317 D74 2.15417 0.00027 0.05929 0.04665 0.10594 2.26012 D75 -2.04902 -0.00019 0.06642 0.05240 0.11872 -1.93030 D76 0.02708 -0.00026 0.06412 0.05006 0.11420 0.14128 D77 -2.04268 0.00079 0.06273 0.05026 0.11308 -1.92960 D78 0.03732 0.00034 0.06986 0.05601 0.12586 0.16318 D79 2.11342 0.00027 0.06756 0.05367 0.12134 2.23475 D80 0.45059 -0.00067 -0.07078 -0.04229 -0.11307 0.33752 D81 2.60314 -0.00040 -0.07277 -0.04340 -0.11621 2.48694 D82 -1.57088 -0.00031 -0.07924 -0.04591 -0.12512 -1.69601 D83 -1.63063 -0.00007 -0.07530 -0.04634 -0.12158 -1.75221 D84 0.52192 0.00021 -0.07729 -0.04745 -0.12472 0.39721 D85 2.63108 0.00030 -0.08375 -0.04997 -0.13363 2.49745 D86 2.58920 -0.00054 -0.07903 -0.04594 -0.12500 2.46420 D87 -1.54143 -0.00026 -0.08102 -0.04704 -0.12814 -1.66957 D88 0.56773 -0.00017 -0.08748 -0.04956 -0.13706 0.43067 D89 -0.76995 0.00099 0.05916 0.02253 0.08166 -0.68828 D90 1.26593 0.00059 0.06133 0.02196 0.08327 1.34919 D91 -2.89248 0.00051 0.05921 0.02007 0.07926 -2.81322 D92 -2.91014 0.00037 0.05670 0.02143 0.07817 -2.83197 D93 -0.87427 -0.00003 0.05887 0.02086 0.07977 -0.79450 D94 1.25051 -0.00010 0.05676 0.01898 0.07576 1.32627 D95 1.27235 0.00036 0.06285 0.02469 0.08750 1.35985 D96 -2.97496 -0.00004 0.06502 0.02412 0.08910 -2.88586 D97 -0.85018 -0.00012 0.06290 0.02223 0.08509 -0.76509 D98 -2.92061 -0.00021 -0.03158 0.00437 -0.02725 -2.94786 D99 0.21245 -0.00005 -0.03042 0.00608 -0.02438 0.18807 D100 -0.02684 -0.00007 0.00202 -0.00102 0.00102 -0.02583 D101 3.10621 0.00010 0.00318 0.00069 0.00389 3.11010 D102 2.94318 0.00039 0.03037 -0.00410 0.02626 2.96944 D103 -0.21699 0.00040 0.03389 -0.00511 0.02877 -0.18822 D104 0.03946 -0.00009 -0.00189 0.00065 -0.00124 0.03821 D105 -3.12071 -0.00008 0.00163 -0.00036 0.00127 -3.11944 D106 -0.00111 0.00022 -0.00024 0.00120 0.00095 -0.00016 D107 -3.14102 0.00009 -0.00064 -0.00016 -0.00081 3.14136 D108 -3.13428 0.00005 -0.00139 -0.00048 -0.00189 -3.13616 D109 0.00900 -0.00008 -0.00180 -0.00184 -0.00365 0.00536 D110 0.01785 -0.00020 -0.00179 -0.00097 -0.00276 0.01509 D111 -3.12656 -0.00028 -0.00483 0.00001 -0.00482 -3.13137 D112 -3.12543 -0.00007 -0.00138 0.00040 -0.00099 -3.12642 D113 0.01334 -0.00015 -0.00442 0.00138 -0.00305 0.01030 D114 -0.00558 0.00004 0.00194 0.00060 0.00255 -0.00303 D115 3.13612 -0.00002 -0.00066 0.00027 -0.00039 3.13573 D116 3.13883 0.00013 0.00498 -0.00037 0.00460 -3.13975 D117 -0.00266 0.00006 0.00237 -0.00071 0.00166 -0.00100 D118 -0.02400 0.00010 -0.00005 -0.00045 -0.00050 -0.02451 D119 3.13588 0.00009 -0.00352 0.00055 -0.00297 3.13291 D120 3.11748 0.00016 0.00254 -0.00012 0.00243 3.11991 D121 -0.00582 0.00016 -0.00092 0.00089 -0.00004 -0.00586 D122 3.05033 0.00057 0.02047 0.00478 0.02511 3.07544 D123 -0.09038 0.00053 0.02487 0.00195 0.02672 -0.06365 D124 0.02776 -0.00013 -0.00072 -0.00177 -0.00248 0.02528 D125 -3.11295 -0.00017 0.00368 -0.00460 -0.00087 -3.11382 D126 -3.05518 -0.00003 -0.01936 -0.00495 -0.02441 -3.07959 D127 0.06421 -0.00001 -0.01529 -0.00804 -0.02344 0.04078 D128 -0.02716 0.00000 0.00123 0.00051 0.00175 -0.02541 D129 3.09223 0.00002 0.00530 -0.00258 0.00273 3.09496 D130 -0.00948 0.00016 -0.00004 0.00194 0.00188 -0.00760 D131 3.13123 0.00014 0.00314 0.00023 0.00336 3.13459 D132 3.13125 0.00020 -0.00438 0.00471 0.00030 3.13154 D133 -0.01123 0.00018 -0.00120 0.00300 0.00178 -0.00945 D134 -0.01018 -0.00004 0.00037 -0.00080 -0.00042 -0.01060 D135 3.14152 -0.00009 -0.00002 -0.00141 -0.00142 3.14009 D136 3.13230 -0.00003 -0.00284 0.00093 -0.00192 3.13039 D137 0.00082 -0.00007 -0.00322 0.00031 -0.00292 -0.00210 D138 0.01081 -0.00010 0.00014 -0.00046 -0.00032 0.01049 D139 -3.12133 -0.00008 -0.00178 -0.00006 -0.00186 -3.12319 D140 -3.14090 -0.00005 0.00052 0.00016 0.00069 -3.14021 D141 0.01015 -0.00003 -0.00140 0.00056 -0.00086 0.00929 D142 0.00824 0.00012 -0.00098 0.00060 -0.00040 0.00784 D143 -3.11048 0.00007 -0.00526 0.00377 -0.00155 -3.11204 D144 3.14044 0.00009 0.00092 0.00020 0.00113 3.14157 D145 0.02172 0.00005 -0.00335 0.00336 -0.00002 0.02169 D146 -3.11043 0.00004 -0.00576 -0.00416 -0.00996 -3.12039 D147 0.01823 0.00019 -0.00269 -0.00366 -0.00637 0.01186 D148 0.00526 -0.00016 0.00290 -0.00184 0.00107 0.00633 D149 3.13392 -0.00000 0.00598 -0.00133 0.00466 3.13858 D150 3.13452 0.00002 0.00473 0.00366 0.00834 -3.14033 D151 0.02456 -0.00009 0.00270 0.00277 0.00543 0.02999 D152 0.01974 0.00018 -0.00427 0.00104 -0.00322 0.01652 D153 -3.09022 0.00007 -0.00630 0.00015 -0.00614 -3.09635 D154 -0.02361 0.00005 0.00026 0.00110 0.00135 -0.02225 D155 3.12080 0.00007 -0.00020 0.00233 0.00213 3.12294 D156 3.13088 -0.00011 -0.00282 0.00058 -0.00225 3.12863 D157 -0.00789 -0.00009 -0.00328 0.00182 -0.00147 -0.00936 D158 0.01686 0.00003 -0.00212 0.00046 -0.00166 0.01520 D159 -3.13149 -0.00003 -0.00170 0.00119 -0.00051 -3.13199 D160 -3.12756 0.00001 -0.00165 -0.00079 -0.00244 -3.13001 D161 0.00727 -0.00004 -0.00123 -0.00006 -0.00129 0.00598 D162 0.00807 -0.00002 0.00074 -0.00127 -0.00053 0.00753 D163 3.13728 -0.00013 -0.00014 -0.00130 -0.00144 3.13584 D164 -3.12675 0.00003 0.00030 -0.00200 -0.00169 -3.12844 D165 0.00247 -0.00008 -0.00057 -0.00202 -0.00260 -0.00014 D166 -0.02654 -0.00010 0.00247 0.00049 0.00296 -0.02359 D167 3.08335 -0.00000 0.00448 0.00138 0.00584 3.08920 D168 3.12732 0.00001 0.00337 0.00051 0.00388 3.13119 D169 -0.04597 0.00011 0.00538 0.00140 0.00676 -0.03921 Item Value Threshold Converged? Maximum Force 0.004638 0.000450 NO RMS Force 0.000739 0.000300 NO Maximum Displacement 0.563580 0.001800 NO RMS Displacement 0.087995 0.001200 NO Predicted change in Energy=-1.021064D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C24H25OP Framework group C1[X(C24H25OP)] Deg. of freedom 147 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 0.006956 0.018590 -0.213387 2 6 0 -0.881764 -0.092663 -1.880191 3 6 0 -2.232854 0.184639 -1.230616 4 6 0 -3.294365 -0.943066 -1.281243 5 6 0 -4.654699 -0.252156 -0.981284 6 6 0 -4.358747 1.272601 -0.967356 7 6 0 -3.028979 1.402652 -1.725950 8 1 0 -3.193477 1.316478 -2.809731 9 1 0 -2.502957 2.345307 -1.541429 10 1 0 -5.167657 1.865227 -1.407778 11 1 0 -4.214263 1.617787 0.061929 12 1 0 -5.389375 -0.498314 -1.756441 13 1 0 -5.081673 -0.583162 -0.029227 14 1 0 -3.052422 -1.741842 -0.575718 15 1 0 -3.306624 -1.390995 -2.282338 16 8 0 -1.746145 0.415755 0.104218 17 1 0 -0.754233 -1.074141 -2.348389 18 1 0 -0.531587 0.667592 -2.586215 19 6 0 1.729862 -0.113097 -1.090026 20 6 0 2.620092 0.967631 -1.192138 21 6 0 3.746523 0.913444 -2.020034 22 6 0 4.014529 -0.228810 -2.771799 23 6 0 3.134950 -1.311241 -2.702180 24 6 0 2.006514 -1.243148 -1.885110 25 1 0 1.336615 -2.100240 -1.859376 26 1 0 3.325394 -2.208444 -3.286054 27 1 0 4.894144 -0.276433 -3.408248 28 1 0 4.413754 1.770134 -2.073914 29 1 0 2.438559 1.873835 -0.624685 30 6 0 0.044939 -1.531269 0.823292 31 6 0 1.200916 -2.312345 0.990931 32 6 0 1.200286 -3.421190 1.840091 33 6 0 0.049004 -3.767759 2.546033 34 6 0 -1.099707 -2.988417 2.405977 35 6 0 -1.101211 -1.880647 1.558653 36 1 0 -1.980263 -1.257038 1.466943 37 1 0 -1.998891 -3.236975 2.963369 38 1 0 0.049304 -4.631711 3.205501 39 1 0 2.105876 -4.012329 1.946826 40 1 0 2.113271 -2.063879 0.464109 41 6 0 0.483069 1.414457 0.932501 42 6 0 1.559256 1.244220 1.818187 43 6 0 1.921604 2.258527 2.702277 44 6 0 1.230348 3.472874 2.698308 45 6 0 0.165370 3.656316 1.817824 46 6 0 -0.215181 2.628741 0.949989 47 1 0 -1.073770 2.760111 0.302936 48 1 0 -0.382963 4.594531 1.809533 49 1 0 1.519741 4.266387 3.382221 50 1 0 2.746441 2.101446 3.392248 51 1 0 2.113340 0.310012 1.824184 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2122382 0.1707508 0.1583556 Standard basis: 6-31G(d) (6D, 7F) There are 444 symmetry adapted cartesian basis functions of A symmetry. There are 444 symmetry adapted basis functions of A symmetry. 444 basis functions, 852 primitive gaussians, 444 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2520.2039194949 Hartrees. NAtoms= 51 NActive= 51 NUniq= 51 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= 444 RedAO= T EigKep= 4.84D-04 NBF= 444 NBsUse= 444 1.00D-06 EigRej= -1.00D+00 NBFU= 444 Initial guess from the checkpoint file: "/scratch/webmo-5066/610391/Gau-1195.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999949 0.009607 0.002753 0.001108 Ang= 1.15 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1346.14259886 A.U. after 12 cycles NFock= 12 Conv=0.79D-08 -V/T= 2.0083 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 0.000732259 -0.001396326 -0.001603019 2 6 -0.000351435 -0.000843752 0.001525548 3 6 -0.001241509 -0.000027323 -0.000456476 4 6 0.000196879 0.000357913 -0.000892641 5 6 0.000494407 -0.000501421 0.000252558 6 6 -0.000269268 0.000551149 0.000546843 7 6 0.000866438 -0.000257072 -0.000280404 8 1 -0.000014978 -0.000022168 0.000067526 9 1 0.000113978 0.000229889 -0.000150481 10 1 0.000069504 0.000051025 0.000000821 11 1 -0.000134703 -0.000020101 0.000018806 12 1 -0.000103517 -0.000099437 -0.000008862 13 1 -0.000014938 0.000007580 -0.000189534 14 1 -0.000259493 -0.000189329 -0.000118886 15 1 -0.000063129 0.000514803 0.000214533 16 8 0.000062706 -0.000994434 0.000050168 17 1 -0.000178636 0.000589040 0.000257306 18 1 0.000247800 0.000301363 -0.000403918 19 6 -0.000025513 0.000266342 0.000208181 20 6 -0.000133207 -0.000574725 0.000285575 21 6 -0.000195093 -0.000216862 0.000086721 22 6 0.000143686 0.000001410 -0.000199443 23 6 0.000283649 -0.000108614 -0.000159371 24 6 -0.000519852 -0.000175010 -0.000002723 25 1 -0.000017773 -0.000031082 -0.000201903 26 1 -0.000072330 -0.000021171 0.000118536 27 1 0.000006663 0.000205415 0.000098756 28 1 0.000009714 0.000093205 -0.000160240 29 1 0.000186988 0.000101939 -0.000314745 30 6 0.000323397 0.000315517 0.000297193 31 6 -0.000068022 -0.000275655 -0.000185270 32 6 0.000093496 0.000394769 0.000290075 33 6 0.000307888 -0.000024865 0.000127917 34 6 -0.000229546 -0.000166679 -0.000182730 35 6 -0.000357261 0.000448914 0.000082150 36 1 0.000706648 -0.000081425 0.000282404 37 1 0.000099040 -0.000097343 0.000095911 38 1 -0.000054436 -0.000048222 -0.000017714 39 1 -0.000090823 0.000064570 -0.000170484 40 1 0.000009147 0.000481197 0.000045624 41 6 0.000272850 0.001482494 0.000295090 42 6 -0.000650871 -0.000426209 0.001237527 43 6 0.000662719 0.000403566 -0.000359608 44 6 -0.000594961 -0.000223901 -0.000511611 45 6 -0.000579952 -0.000315363 0.000926532 46 6 0.000093342 0.000077102 -0.000429127 47 1 -0.000195453 -0.000033688 -0.000123188 48 1 0.000171429 0.000033388 -0.000127388 49 1 0.000151635 0.000047632 0.000001158 50 1 0.000016735 -0.000036216 -0.000105928 51 1 0.000093701 0.000188174 -0.000057764 ------------------------------------------------------------------- Cartesian Forces: Max 0.001603019 RMS 0.000416354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001346594 RMS 0.000237226 Search for a local minimum. Step number 41 out of a maximum of 306 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 39 40 41 DE= -6.64D-04 DEPred=-1.02D-03 R= 6.51D-01 TightC=F SS= 1.41D+00 RLast= 7.37D-01 DXNew= 1.5247D+00 2.2122D+00 Trust test= 6.51D-01 RLast= 7.37D-01 DXMaxT set to 1.52D+00 ITU= 1 -1 1 1 1 -1 1 -1 1 -1 1 1 1 -1 1 -1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00002 0.00095 0.00233 0.00400 0.00714 Eigenvalues --- 0.00937 0.01383 0.01663 0.01835 0.01924 Eigenvalues --- 0.01994 0.02117 0.02609 0.02689 0.02799 Eigenvalues --- 0.02824 0.02848 0.02850 0.02854 0.02854 Eigenvalues --- 0.02855 0.02856 0.02856 0.02856 0.02856 Eigenvalues --- 0.02857 0.02857 0.02858 0.02858 0.02859 Eigenvalues --- 0.02871 0.02877 0.02888 0.02912 0.02976 Eigenvalues --- 0.03073 0.03420 0.03610 0.04117 0.04214 Eigenvalues --- 0.04415 0.04765 0.04910 0.04985 0.05228 Eigenvalues --- 0.05385 0.05492 0.05600 0.05828 0.06318 Eigenvalues --- 0.06806 0.06943 0.07174 0.07262 0.07437 Eigenvalues --- 0.08797 0.09110 0.10504 0.11121 0.11740 Eigenvalues --- 0.12673 0.12821 0.15261 0.15857 0.15946 Eigenvalues --- 0.15991 0.15995 0.15999 0.16000 0.16000 Eigenvalues --- 0.16003 0.16010 0.16020 0.16060 0.16099 Eigenvalues --- 0.16130 0.16171 0.16523 0.19355 0.19651 Eigenvalues --- 0.19946 0.20668 0.21909 0.21976 0.22001 Eigenvalues --- 0.22007 0.22023 0.22057 0.22403 0.22716 Eigenvalues --- 0.23456 0.23706 0.24764 0.25921 0.26556 Eigenvalues --- 0.26768 0.27757 0.28300 0.28632 0.29367 Eigenvalues --- 0.29669 0.30661 0.31488 0.31889 0.31957 Eigenvalues --- 0.31985 0.31990 0.32091 0.32156 0.32192 Eigenvalues --- 0.32300 0.32355 0.32606 0.32761 0.33239 Eigenvalues --- 0.33243 0.33246 0.33250 0.33254 0.33258 Eigenvalues --- 0.33262 0.33270 0.33401 0.33642 0.33834 Eigenvalues --- 0.34048 0.34971 0.36839 0.39820 0.50376 Eigenvalues --- 0.50508 0.50612 0.50937 0.51180 0.51697 Eigenvalues --- 0.55687 0.55985 0.56007 0.56662 0.56712 Eigenvalues --- 0.56747 0.56768 0.56779 0.56807 0.56902 Eigenvalues --- 0.57119 0.57366 Eigenvalue 1 is 2.32D-05 Eigenvector: D78 D79 D75 D76 D72 1 0.22930 0.22600 0.22305 0.21975 0.20768 D77 D73 D88 D85 D74 1 0.20440 0.20438 -0.20249 -0.20059 0.19815 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-5.97675207D-04. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 6 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56376 0.26475 0.00000 -0.82446 3.00000 RFO-DIIS coefs: -0.12280 -1.88125 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02366866 RMS(Int)= 0.00126712 Iteration 2 RMS(Cart)= 0.00032569 RMS(Int)= 0.00124748 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00124748 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.57575 0.00075 0.01648 -0.00741 0.01272 3.58846 R2 3.44945 -0.00020 -0.01926 0.01244 -0.00375 3.44570 R3 3.66151 0.00006 -0.00444 0.00172 -0.00272 3.65878 R4 3.52433 -0.00135 -0.00541 0.00228 -0.00313 3.52120 R5 3.52938 -0.00040 0.00735 -0.00636 0.00099 3.53038 R6 2.88100 -0.00014 -0.00028 -0.00142 -0.00576 2.87524 R7 2.06903 0.00000 -0.00085 0.00044 -0.00042 2.06862 R8 2.06930 0.00021 0.00001 0.00092 0.00094 2.07023 R9 2.92821 -0.00076 0.00289 -0.01018 -0.00712 2.92109 R10 2.90473 0.00054 0.00201 -0.00083 0.00163 2.90636 R11 2.72021 -0.00017 0.00722 -0.00445 -0.00163 2.71858 R12 2.93841 0.00041 0.00421 -0.00136 0.00246 2.94087 R13 2.06521 0.00030 -0.00147 0.00222 0.00075 2.06596 R14 2.07266 0.00027 -0.00059 0.00217 0.00158 2.07424 R15 2.93526 0.00031 -0.00278 0.00611 0.00295 2.93821 R16 2.07113 -0.00001 0.00011 -0.00135 -0.00124 2.06990 R17 2.06861 0.00007 -0.00045 0.00092 0.00047 2.06908 R18 2.90346 -0.00026 -0.00106 0.00048 -0.00041 2.90305 R19 2.06967 0.00006 -0.00022 0.00029 0.00007 2.06974 R20 2.06962 -0.00007 0.00012 -0.00081 -0.00069 2.06893 R21 2.07790 0.00006 0.00018 0.00046 0.00064 2.07854 R22 2.06953 0.00029 0.00006 0.00037 0.00043 2.06996 R23 2.65297 -0.00039 -0.00073 0.00029 -0.00049 2.65248 R24 2.66291 0.00024 0.00019 -0.00022 -0.00007 2.66284 R25 2.64372 -0.00006 -0.00031 -0.00047 -0.00078 2.64294 R26 2.04943 0.00034 -0.00017 0.00057 0.00040 2.04983 R27 2.63325 -0.00023 -0.00045 0.00003 -0.00038 2.63288 R28 2.05452 0.00016 -0.00013 0.00056 0.00043 2.05495 R29 2.63897 0.00014 -0.00015 -0.00008 -0.00019 2.63878 R30 2.05369 0.00012 -0.00013 0.00047 0.00034 2.05402 R31 2.63589 -0.00012 -0.00056 0.00024 -0.00032 2.63557 R32 2.05464 0.00012 -0.00021 0.00054 0.00034 2.05497 R33 2.05627 -0.00007 -0.00127 0.00096 -0.00031 2.05596 R34 2.65536 -0.00029 -0.00113 0.00017 -0.00097 2.65439 R35 2.65672 -0.00003 -0.00112 0.00120 0.00008 2.65679 R36 2.63927 -0.00039 -0.00002 -0.00094 -0.00095 2.63832 R37 2.04551 0.00036 0.00015 0.00120 0.00136 2.04686 R38 2.63474 0.00033 -0.00017 0.00033 0.00017 2.63491 R39 2.05358 0.00015 -0.00014 0.00060 0.00046 2.05404 R40 2.63651 0.00000 -0.00002 -0.00012 -0.00013 2.63638 R41 2.05391 0.00006 -0.00013 0.00032 0.00019 2.05410 R42 2.63555 0.00020 -0.00034 0.00074 0.00041 2.63596 R43 2.05364 0.00015 -0.00016 0.00058 0.00042 2.05406 R44 2.04408 0.00074 0.00024 0.00185 0.00209 2.04617 R45 2.65343 -0.00045 -0.00119 -0.00074 -0.00194 2.65149 R46 2.64720 -0.00057 0.00136 -0.00214 -0.00077 2.64642 R47 2.63326 0.00061 0.00126 0.00038 0.00164 2.63489 R48 2.05258 -0.00016 0.00039 -0.00068 -0.00030 2.05229 R49 2.64054 -0.00049 -0.00118 -0.00028 -0.00145 2.63909 R50 2.05372 0.00009 -0.00005 0.00035 0.00029 2.05401 R51 2.63417 0.00039 0.00136 -0.00019 0.00117 2.63534 R52 2.05377 0.00009 -0.00011 0.00034 0.00023 2.05400 R53 2.64147 -0.00059 -0.00157 -0.00057 -0.00214 2.63933 R54 2.05363 0.00015 -0.00005 0.00059 0.00054 2.05417 R55 2.04677 -0.00019 0.00096 -0.00121 -0.00025 2.04652 A1 1.28177 0.00003 0.00305 -0.00155 -0.00318 1.27859 A2 1.58589 0.00054 0.01115 -0.00717 -0.00162 1.58427 A3 2.03796 -0.00011 -0.03223 0.03031 -0.00271 2.03525 A4 2.35199 -0.00046 0.03813 -0.04096 -0.00029 2.35170 A5 2.81614 0.00068 -0.02017 0.01010 -0.00559 2.81055 A6 1.67464 -0.00030 0.01648 -0.00949 0.00526 1.67990 A7 1.54626 0.00020 -0.00752 0.00810 -0.00203 1.54422 A8 1.74864 -0.00030 0.01089 -0.01021 -0.00107 1.74756 A9 1.67268 -0.00052 -0.01011 0.00648 0.00379 1.67646 A10 1.84924 0.00062 -0.00897 0.01333 0.00257 1.85181 A11 1.60102 -0.00036 -0.00808 0.00292 -0.00217 1.59885 A12 1.95485 0.00041 0.01625 0.00038 0.01643 1.97128 A13 1.95728 -0.00024 -0.00618 -0.00497 -0.01256 1.94473 A14 2.03585 0.00007 0.00263 0.00422 0.00452 2.04037 A15 2.01732 0.00023 -0.00913 0.00240 -0.00611 2.01121 A16 1.88537 -0.00013 0.00336 -0.00436 -0.00020 1.88516 A17 2.04970 -0.00030 0.00246 -0.00508 -0.00214 2.04756 A18 2.05537 0.00022 0.00252 0.00012 0.00407 2.05944 A19 1.69578 0.00036 0.00168 0.00141 0.00127 1.69705 A20 1.78375 0.00005 -0.00027 -0.00285 -0.00437 1.77937 A21 1.95926 -0.00009 0.00160 -0.00195 -0.00018 1.95908 A22 1.92487 -0.00028 -0.00894 0.00970 0.00200 1.92687 A23 1.84381 0.00026 0.00852 -0.00913 -0.00294 1.84087 A24 1.93818 -0.00013 0.00213 0.00148 0.00430 1.94248 A25 1.91208 -0.00026 -0.00604 -0.00361 -0.00902 1.90305 A26 1.97567 0.00002 0.00398 0.00060 0.00523 1.98091 A27 1.92598 -0.00004 -0.00808 0.00752 -0.00011 1.92587 A28 1.86839 0.00013 -0.00083 0.00303 0.00191 1.87030 A29 1.84545 -0.00025 -0.00075 0.00203 -0.00160 1.84386 A30 1.92858 0.00003 -0.00039 -0.00380 -0.00346 1.92512 A31 1.95482 0.00003 0.00170 -0.00063 0.00184 1.95666 A32 1.93321 0.00009 0.00064 0.00113 0.00246 1.93567 A33 1.94266 0.00012 -0.00342 0.00377 0.00124 1.94390 A34 1.86058 -0.00001 0.00242 -0.00247 -0.00045 1.86013 A35 1.81684 0.00011 0.00409 -0.00109 0.00084 1.81768 A36 1.96799 0.00008 -0.00034 0.00225 0.00274 1.97073 A37 1.92086 -0.00014 -0.00340 0.00119 -0.00179 1.91907 A38 1.97674 -0.00003 0.00386 -0.00409 0.00042 1.97716 A39 1.89987 -0.00007 -0.00690 0.00498 -0.00130 1.89857 A40 1.88055 0.00004 0.00219 -0.00285 -0.00105 1.87949 A41 1.79475 0.00005 0.00422 -0.00526 -0.00183 1.79292 A42 1.91028 -0.00009 -0.00187 0.00102 -0.00075 1.90953 A43 1.95951 0.00007 -0.00011 0.00071 0.00097 1.96048 A44 1.92893 -0.00014 -0.00361 0.00453 0.00090 1.92983 A45 1.98819 0.00007 0.00014 -0.00008 0.00049 1.98868 A46 1.88114 0.00002 0.00108 -0.00081 0.00014 1.88128 A47 1.69960 -0.00001 0.00291 -0.00371 0.00284 1.70244 A48 2.14653 -0.00044 0.00338 -0.00083 0.00292 2.14944 A49 2.07642 0.00044 -0.00112 -0.00048 -0.00121 2.07521 A50 2.03958 0.00003 0.00073 -0.00029 0.00062 2.04020 A51 2.12210 0.00008 -0.00048 0.00013 -0.00045 2.12165 A52 2.09329 0.00003 -0.00007 0.00117 0.00114 2.09443 A53 2.06778 -0.00012 0.00054 -0.00127 -0.00068 2.06710 A54 2.10119 0.00002 0.00023 0.00017 0.00039 2.10158 A55 2.08627 -0.00005 -0.00032 -0.00015 -0.00047 2.08580 A56 2.09572 0.00003 0.00009 -0.00001 0.00008 2.09581 A57 2.07984 -0.00004 0.00004 -0.00008 -0.00001 2.07983 A58 2.10312 -0.00007 -0.00026 -0.00055 -0.00083 2.10229 A59 2.10021 0.00011 0.00022 0.00063 0.00084 2.10104 A60 2.09545 0.00003 0.00012 -0.00013 -0.00001 2.09544 A61 2.09731 -0.00000 0.00010 0.00012 0.00023 2.09754 A62 2.09042 -0.00003 -0.00023 -0.00000 -0.00023 2.09020 A63 2.12761 -0.00013 -0.00054 0.00027 -0.00037 2.12725 A64 2.09146 0.00002 0.00108 -0.00153 -0.00040 2.09106 A65 2.06401 0.00011 -0.00056 0.00129 0.00077 2.06478 A66 2.14719 -0.00076 0.00408 -0.01020 -0.00604 2.14116 A67 2.07221 0.00025 -0.00482 0.01000 0.00529 2.07750 A68 2.06025 0.00051 0.00116 0.00029 0.00149 2.06174 A69 2.11004 -0.00015 -0.00076 0.00055 -0.00024 2.10980 A70 2.10336 -0.00025 -0.00036 -0.00170 -0.00204 2.10132 A71 2.06978 0.00040 0.00111 0.00115 0.00228 2.07206 A72 2.10084 -0.00004 -0.00019 -0.00012 -0.00031 2.10053 A73 2.08429 -0.00004 0.00053 -0.00087 -0.00034 2.08395 A74 2.09806 0.00008 -0.00035 0.00099 0.00065 2.09871 A75 2.08310 0.00011 0.00060 -0.00018 0.00042 2.08353 A76 2.09969 -0.00009 -0.00018 -0.00026 -0.00044 2.09924 A77 2.10036 -0.00002 -0.00042 0.00046 0.00003 2.10039 A78 2.10083 -0.00008 -0.00078 0.00093 0.00015 2.10097 A79 2.09670 0.00009 0.00009 0.00008 0.00017 2.09687 A80 2.08563 -0.00001 0.00069 -0.00100 -0.00031 2.08531 A81 2.11098 -0.00036 -0.00005 -0.00139 -0.00147 2.10951 A82 2.06567 0.00037 0.00255 0.00080 0.00335 2.06901 A83 2.10634 -0.00002 -0.00250 0.00063 -0.00187 2.10447 A84 2.08492 -0.00088 0.00268 -0.00053 0.00217 2.08709 A85 2.12756 0.00060 -0.00187 -0.00030 -0.00215 2.12542 A86 2.07060 0.00028 -0.00078 0.00080 0.00003 2.07063 A87 2.10743 -0.00009 0.00083 -0.00048 0.00035 2.10778 A88 2.09294 0.00014 -0.00005 0.00112 0.00107 2.09401 A89 2.08278 -0.00005 -0.00078 -0.00062 -0.00140 2.08138 A90 2.09688 -0.00018 -0.00033 -0.00012 -0.00045 2.09643 A91 2.08858 0.00013 -0.00058 0.00067 0.00008 2.08866 A92 2.09773 0.00005 0.00092 -0.00055 0.00036 2.09809 A93 2.08762 -0.00011 -0.00030 -0.00034 -0.00064 2.08697 A94 2.09556 0.00019 0.00076 0.00058 0.00135 2.09691 A95 2.09999 -0.00008 -0.00046 -0.00025 -0.00070 2.09929 A96 2.09835 0.00019 0.00040 0.00023 0.00063 2.09898 A97 2.09894 -0.00024 -0.00023 -0.00103 -0.00126 2.09768 A98 2.08583 0.00005 -0.00017 0.00077 0.00060 2.08642 A99 2.10515 -0.00009 0.00022 -0.00014 0.00007 2.10522 A100 2.08611 -0.00008 0.00018 -0.00149 -0.00131 2.08481 A101 2.09157 0.00017 -0.00035 0.00159 0.00125 2.09282 D1 -0.06229 0.00015 -0.00283 -0.00573 -0.00723 -0.06952 D2 -2.15225 0.00013 -0.00600 -0.01193 -0.01567 -2.16792 D3 2.00772 0.00017 -0.01802 -0.00293 -0.01812 1.98960 D4 -3.02550 -0.00022 0.03836 -0.03855 -0.00426 -3.02977 D5 1.16773 -0.00024 0.03519 -0.04475 -0.01271 1.15502 D6 -0.95549 -0.00020 0.02317 -0.03575 -0.01516 -0.97065 D7 1.47964 -0.00015 0.02549 -0.02701 -0.00189 1.47774 D8 -0.61032 -0.00017 0.02232 -0.03321 -0.01034 -0.62066 D9 -2.73354 -0.00013 0.01030 -0.02422 -0.01279 -2.74632 D10 -1.29582 -0.00049 0.04637 -0.04370 -0.00058 -1.29639 D11 2.89741 -0.00051 0.04321 -0.04990 -0.00902 2.88839 D12 0.77419 -0.00047 0.03118 -0.04090 -0.01147 0.76273 D13 0.06650 -0.00016 0.00287 0.00615 0.00765 0.07415 D14 0.65474 -0.00020 0.10000 -0.09524 0.00758 0.66232 D15 -1.96145 -0.00013 0.04085 -0.02819 0.01186 -1.94958 D16 2.47352 -0.00077 0.05143 -0.04238 0.00946 2.48299 D17 1.89957 0.00002 0.07001 -0.05213 0.02048 1.92005 D18 -1.01806 -0.00019 0.04849 -0.04354 0.00761 -1.01045 D19 1.33868 0.00005 -0.01934 0.04372 0.02115 1.35983 D20 -1.57895 -0.00017 -0.04085 0.05230 0.00828 -1.57067 D21 -2.33445 -0.00001 0.04065 -0.02378 0.01726 -2.31719 D22 1.03111 -0.00023 0.01914 -0.01519 0.00439 1.03549 D23 -0.45991 0.00046 0.03074 -0.01030 0.02056 -0.43934 D24 2.90565 0.00025 0.00922 -0.00171 0.00769 2.91334 D25 1.85980 0.00022 -0.04735 0.04239 -0.00568 1.85412 D26 -1.37381 0.00026 -0.03839 0.04365 0.00456 -1.36925 D27 -3.12430 0.00011 -0.04068 0.03497 -0.00657 -3.13087 D28 -0.07473 0.00015 -0.03171 0.03624 0.00367 -0.07106 D29 0.18096 -0.00021 -0.05602 0.04883 -0.00263 0.17833 D30 -3.05266 -0.00017 -0.04706 0.05009 0.00762 -3.04504 D31 -1.54937 0.00030 -0.04603 0.04213 -0.00691 -1.55627 D32 1.50020 0.00033 -0.03707 0.04340 0.00334 1.50354 D33 -2.71244 0.00020 -0.04684 0.02954 -0.01429 -2.72673 D34 0.44453 0.00018 -0.05475 0.03249 -0.01925 0.42528 D35 2.43986 -0.00029 -0.00711 0.00265 -0.00743 2.43242 D36 -0.68636 -0.00031 -0.01502 0.00560 -0.01239 -0.69875 D37 -1.01858 0.00034 -0.02942 0.01663 -0.01284 -1.03142 D38 2.13839 0.00032 -0.03733 0.01958 -0.01780 2.12059 D39 0.76806 -0.00003 -0.02250 0.01015 -0.01233 0.75573 D40 -2.35815 -0.00005 -0.03041 0.01310 -0.01729 -2.37545 D41 -2.01272 -0.00019 -0.00130 0.01106 0.00907 -2.00365 D42 2.12632 -0.00019 -0.00580 0.02005 0.01372 2.14003 D43 0.07634 -0.00018 0.00282 0.00740 0.00876 0.08509 D44 0.00763 0.00010 0.01349 0.01434 0.02806 0.03569 D45 -2.13652 0.00010 0.00899 0.02333 0.03271 -2.10381 D46 2.09669 0.00011 0.01762 0.01068 0.02775 2.12444 D47 2.25232 0.00022 0.01198 0.01449 0.02606 2.27838 D48 0.10817 0.00022 0.00748 0.02349 0.03071 0.13888 D49 -1.94181 0.00023 0.01611 0.01083 0.02575 -1.91605 D50 -2.83225 0.00004 0.01389 -0.04261 -0.02970 -2.86194 D51 1.30248 -0.00007 0.00244 -0.03834 -0.03673 1.26575 D52 -0.75773 0.00001 0.00579 -0.04071 -0.03604 -0.79376 D53 -0.55482 0.00017 0.01893 -0.04861 -0.02958 -0.58439 D54 -2.70328 0.00005 0.00749 -0.04434 -0.03660 -2.73988 D55 1.51970 0.00013 0.01084 -0.04671 -0.03591 1.48379 D56 1.50729 -0.00017 0.00899 -0.03976 -0.02984 1.47746 D57 -0.64117 -0.00029 -0.00245 -0.03550 -0.03687 -0.67803 D58 -2.70137 -0.00021 0.00090 -0.03787 -0.03618 -2.73755 D59 3.04224 -0.00039 -0.00579 0.01677 0.01096 3.05319 D60 0.99152 -0.00021 -0.00300 0.01384 0.01120 1.00271 D61 -1.09667 -0.00023 -0.00306 0.01372 0.01090 -1.08577 D62 0.76829 -0.00019 -0.01081 0.02600 0.01470 0.78299 D63 -1.28243 -0.00002 -0.00802 0.02307 0.01494 -1.26749 D64 2.91257 -0.00004 -0.00808 0.02295 0.01464 2.92722 D65 -1.31813 0.00001 -0.00839 0.02539 0.01639 -1.30174 D66 2.91433 0.00018 -0.00560 0.02246 0.01663 2.93096 D67 0.82615 0.00016 -0.00566 0.02234 0.01633 0.84248 D68 -0.07977 0.00016 -0.00400 -0.00724 -0.00960 -0.08937 D69 2.07728 -0.00001 0.00050 -0.01314 -0.01144 2.06584 D70 -2.22932 -0.00017 -0.00428 -0.01191 -0.01569 -2.24501 D71 0.13567 0.00003 -0.01928 0.05300 0.03378 0.16945 D72 2.22844 0.00000 -0.01942 0.05349 0.03391 2.26235 D73 -1.98317 0.00003 -0.01551 0.04744 0.03223 -1.95094 D74 2.26012 0.00006 -0.00858 0.04900 0.04024 2.30036 D75 -1.93030 0.00003 -0.00872 0.04950 0.04037 -1.88992 D76 0.14128 0.00006 -0.00480 0.04345 0.03870 0.17998 D77 -1.92960 0.00021 -0.01263 0.05861 0.04618 -1.88342 D78 0.16318 0.00018 -0.01278 0.05911 0.04631 0.20949 D79 2.23475 0.00021 -0.00886 0.05306 0.04463 2.27938 D80 0.33752 -0.00006 0.01346 -0.03800 -0.02447 0.31306 D81 2.48694 0.00002 0.02076 -0.04245 -0.02181 2.46512 D82 -1.69601 0.00003 0.02090 -0.04375 -0.02258 -1.71859 D83 -1.75221 0.00001 0.01436 -0.03526 -0.02069 -1.77290 D84 0.39721 0.00009 0.02165 -0.03972 -0.01804 0.37917 D85 2.49745 0.00010 0.02179 -0.04102 -0.01881 2.47864 D86 2.46420 -0.00012 0.01299 -0.03532 -0.02252 2.44168 D87 -1.66957 -0.00004 0.02029 -0.03977 -0.01987 -1.68944 D88 0.43067 -0.00003 0.02043 -0.04107 -0.02064 0.41003 D89 -0.68828 0.00024 -0.00409 0.01085 0.00701 -0.68127 D90 1.34919 0.00010 -0.00564 0.01122 0.00556 1.35475 D91 -2.81322 0.00008 -0.00686 0.01351 0.00677 -2.80645 D92 -2.83197 0.00009 -0.00874 0.01117 0.00282 -2.82915 D93 -0.79450 -0.00005 -0.01028 0.01155 0.00138 -0.79312 D94 1.32627 -0.00007 -0.01150 0.01383 0.00259 1.32886 D95 1.35985 0.00010 -0.00916 0.01394 0.00478 1.36463 D96 -2.88586 -0.00004 -0.01071 0.01432 0.00334 -2.88253 D97 -0.76509 -0.00006 -0.01193 0.01660 0.00455 -0.76054 D98 -2.94786 -0.00016 -0.01697 0.00770 -0.00925 -2.95711 D99 0.18807 -0.00006 -0.01919 0.01311 -0.00606 0.18201 D100 -0.02583 0.00010 0.00388 -0.00074 0.00315 -0.02268 D101 3.11010 0.00020 0.00167 0.00468 0.00635 3.11644 D102 2.96944 -0.00002 0.01712 -0.01009 0.00707 2.97651 D103 -0.18822 -0.00002 0.01522 -0.00792 0.00734 -0.18088 D104 0.03821 -0.00015 -0.00334 -0.00196 -0.00531 0.03290 D105 -3.11944 -0.00015 -0.00524 0.00021 -0.00505 -3.12449 D106 -0.00016 0.00002 -0.00157 0.00321 0.00165 0.00149 D107 3.14136 0.00003 -0.00161 0.00221 0.00060 -3.14123 D108 -3.13616 -0.00008 0.00062 -0.00214 -0.00151 -3.13767 D109 0.00536 -0.00007 0.00057 -0.00313 -0.00256 0.00280 D110 0.01509 -0.00010 -0.00148 -0.00294 -0.00443 0.01066 D111 -3.13137 -0.00010 -0.00125 -0.00367 -0.00493 -3.13630 D112 -3.12642 -0.00011 -0.00144 -0.00194 -0.00338 -3.12980 D113 0.01030 -0.00011 -0.00120 -0.00267 -0.00387 0.00643 D114 -0.00303 0.00006 0.00204 0.00029 0.00232 -0.00071 D115 3.13573 0.00004 0.00199 -0.00104 0.00095 3.13668 D116 -3.13975 0.00006 0.00180 0.00102 0.00282 -3.13693 D117 -0.00100 0.00004 0.00175 -0.00031 0.00145 0.00045 D118 -0.02451 0.00007 0.00045 0.00221 0.00267 -0.02184 D119 3.13291 0.00007 0.00231 0.00010 0.00242 3.13533 D120 3.11991 0.00010 0.00050 0.00353 0.00404 3.12395 D121 -0.00586 0.00010 0.00236 0.00142 0.00379 -0.00207 D122 3.07544 0.00003 0.01110 -0.00301 0.00792 3.08337 D123 -0.06365 0.00007 0.01226 -0.00441 0.00772 -0.05593 D124 0.02528 0.00001 0.00232 -0.00476 -0.00242 0.02285 D125 -3.11382 0.00005 0.00348 -0.00616 -0.00263 -3.11645 D126 -3.07959 -0.00001 -0.00918 0.00064 -0.00867 -3.08826 D127 0.04078 0.00002 -0.01068 0.00252 -0.00828 0.03250 D128 -0.02541 -0.00004 -0.00056 0.00125 0.00069 -0.02471 D129 3.09496 -0.00001 -0.00206 0.00313 0.00108 3.09604 D130 -0.00760 0.00003 -0.00228 0.00457 0.00226 -0.00534 D131 3.13459 0.00007 -0.00106 0.00399 0.00293 3.13752 D132 3.13154 -0.00001 -0.00343 0.00594 0.00246 3.13400 D133 -0.00945 0.00003 -0.00221 0.00536 0.00312 -0.00633 D134 -0.01060 -0.00003 0.00043 -0.00071 -0.00027 -0.01087 D135 3.14009 -0.00002 0.00058 -0.00213 -0.00154 3.13856 D136 3.13039 -0.00006 -0.00080 -0.00013 -0.00094 3.12944 D137 -0.00210 -0.00006 -0.00065 -0.00155 -0.00221 -0.00431 D138 0.01049 -0.00001 0.00133 -0.00281 -0.00147 0.00902 D139 -3.12319 -0.00002 0.00176 -0.00350 -0.00175 -3.12494 D140 -3.14021 -0.00002 0.00118 -0.00139 -0.00020 -3.14042 D141 0.00929 -0.00003 0.00161 -0.00208 -0.00049 0.00880 D142 0.00784 0.00004 -0.00127 0.00253 0.00124 0.00907 D143 -3.11204 0.00001 0.00024 0.00060 0.00078 -3.11126 D144 3.14157 0.00005 -0.00170 0.00322 0.00152 -3.14009 D145 0.02169 0.00002 -0.00019 0.00129 0.00106 0.02276 D146 -3.12039 0.00004 -0.00590 0.00150 -0.00441 -3.12480 D147 0.01186 0.00005 -0.00439 0.00334 -0.00105 0.01081 D148 0.00633 0.00006 0.00174 -0.00137 0.00038 0.00671 D149 3.13858 0.00007 0.00325 0.00048 0.00373 -3.14087 D150 -3.14033 -0.00003 0.00476 0.00016 0.00493 -3.13540 D151 0.02999 -0.00002 0.00231 0.00197 0.00428 0.03427 D152 0.01652 -0.00004 -0.00310 0.00310 -0.00000 0.01652 D153 -3.09635 -0.00003 -0.00555 0.00490 -0.00065 -3.09700 D154 -0.02225 -0.00003 0.00058 -0.00059 -0.00001 -0.02226 D155 3.12294 -0.00005 0.00065 -0.00037 0.00027 3.12321 D156 3.12863 -0.00004 -0.00091 -0.00244 -0.00335 3.12528 D157 -0.00936 -0.00005 -0.00085 -0.00222 -0.00308 -0.01244 D158 0.01520 -0.00001 -0.00158 0.00084 -0.00073 0.01447 D159 -3.13199 -0.00002 -0.00051 -0.00009 -0.00061 -3.13260 D160 -3.13001 0.00000 -0.00164 0.00062 -0.00101 -3.13102 D161 0.00598 -0.00001 -0.00057 -0.00031 -0.00089 0.00510 D162 0.00753 0.00003 0.00021 0.00089 0.00110 0.00863 D163 3.13584 -0.00002 0.00085 -0.00219 -0.00134 3.13450 D164 -3.12844 0.00004 -0.00086 0.00182 0.00096 -3.12748 D165 -0.00014 -0.00001 -0.00021 -0.00126 -0.00148 -0.00161 D166 -0.02359 -0.00000 0.00216 -0.00290 -0.00074 -0.02433 D167 3.08920 -0.00002 0.00462 -0.00476 -0.00013 3.08906 D168 3.13119 0.00005 0.00152 0.00018 0.00169 3.13289 D169 -0.03921 0.00003 0.00398 -0.00168 0.00230 -0.03691 Item Value Threshold Converged? Maximum Force 0.001347 0.000450 NO RMS Force 0.000237 0.000300 YES Maximum Displacement 0.159158 0.001800 NO RMS Displacement 0.023710 0.001200 NO Predicted change in Energy=-2.821638D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C24H25OP Framework group C1[X(C24H25OP)] Deg. of freedom 147 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 0.007298 0.020294 -0.212107 2 6 0 -0.879976 -0.124955 -1.884707 3 6 0 -2.228782 0.164212 -1.242755 4 6 0 -3.281114 -0.967876 -1.262586 5 6 0 -4.638065 -0.279177 -0.936594 6 6 0 -4.356146 1.248961 -0.989764 7 6 0 -3.038104 1.360607 -1.770973 8 1 0 -3.215912 1.234204 -2.849037 9 1 0 -2.515483 2.312492 -1.627338 10 1 0 -5.176048 1.818443 -1.440374 11 1 0 -4.199693 1.635488 0.022549 12 1 0 -5.395375 -0.562848 -1.675370 13 1 0 -5.028000 -0.579277 0.041526 14 1 0 -3.018523 -1.766366 -0.563533 15 1 0 -3.310032 -1.412279 -2.265825 16 8 0 -1.743657 0.433706 0.084508 17 1 0 -0.753692 -1.107299 -2.350908 18 1 0 -0.527176 0.633574 -2.592047 19 6 0 1.729641 -0.136256 -1.082558 20 6 0 2.636267 0.930106 -1.187868 21 6 0 3.768807 0.850126 -2.004565 22 6 0 4.025835 -0.303063 -2.742982 23 6 0 3.131718 -1.372977 -2.667316 24 6 0 1.998453 -1.280574 -1.859658 25 1 0 1.318003 -2.128848 -1.826606 26 1 0 3.313808 -2.279159 -3.240216 27 1 0 4.908408 -0.367798 -3.374108 28 1 0 4.449353 1.696410 -2.060924 29 1 0 2.465365 1.844461 -0.629865 30 6 0 0.037803 -1.508940 0.852108 31 6 0 1.193511 -2.287709 1.027841 32 6 0 1.192785 -3.387144 1.888330 33 6 0 0.040343 -3.727565 2.595546 34 6 0 -1.109101 -2.951305 2.445442 35 6 0 -1.110233 -1.851064 1.588015 36 1 0 -1.991683 -1.229847 1.490238 37 1 0 -2.009722 -3.196223 3.002561 38 1 0 0.040292 -4.585472 3.263023 39 1 0 2.099544 -3.975389 2.003286 40 1 0 2.105349 -2.042833 0.496985 41 6 0 0.480265 1.439666 0.906748 42 6 0 1.541722 1.284706 1.811190 43 6 0 1.902748 2.320862 2.671530 44 6 0 1.224177 3.540507 2.623047 45 6 0 0.173460 3.708222 1.721565 46 6 0 -0.205421 2.660437 0.879365 47 1 0 -1.053084 2.780271 0.216089 48 1 0 -0.365844 4.651106 1.680000 49 1 0 1.510735 4.351358 3.287742 50 1 0 2.716790 2.175539 3.376968 51 1 0 2.088850 0.347388 1.850329 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2124901 0.1713531 0.1581277 Standard basis: 6-31G(d) (6D, 7F) There are 444 symmetry adapted cartesian basis functions of A symmetry. There are 444 symmetry adapted basis functions of A symmetry. 444 basis functions, 852 primitive gaussians, 444 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2520.9794919486 Hartrees. NAtoms= 51 NActive= 51 NUniq= 51 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= 444 RedAO= T EigKep= 4.83D-04 NBF= 444 NBsUse= 444 1.00D-06 EigRej= -1.00D+00 NBFU= 444 Initial guess from the checkpoint file: "/scratch/webmo-5066/610391/Gau-1195.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999948 0.010086 0.001092 0.000507 Ang= 1.16 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1346.14261766 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0083 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 0.000844034 -0.001267566 0.001091674 2 6 -0.000876206 0.000652005 0.000242565 3 6 -0.000558925 -0.000049328 -0.000137572 4 6 0.000483607 -0.000219880 -0.000236363 5 6 -0.000390718 -0.000259730 0.000527511 6 6 -0.000234572 0.000100789 0.000447428 7 6 0.000517745 0.000022010 -0.000814694 8 1 0.000011628 -0.000029718 -0.000264245 9 1 0.000186129 0.000119497 -0.000157173 10 1 -0.000115810 -0.000101556 0.000191435 11 1 0.000012970 -0.000044706 -0.000105050 12 1 0.000231432 -0.000206774 0.000363421 13 1 -0.000227100 0.000310350 -0.000401655 14 1 0.000086777 -0.000179122 0.000144584 15 1 0.000341627 -0.000169262 0.000082810 16 8 0.000621609 -0.001323231 -0.000926903 17 1 -0.000316578 0.000389065 -0.000227620 18 1 0.000093229 0.000150296 -0.000198109 19 6 0.000004216 0.000345533 -0.000760150 20 6 0.000165663 -0.000728055 0.000025281 21 6 -0.000324027 0.000323300 0.000110983 22 6 -0.000003065 0.000262297 -0.000262987 23 6 0.000168548 -0.000204325 0.000126109 24 6 -0.000398370 0.000093279 0.000213283 25 1 -0.000049793 -0.000032977 -0.000109394 26 1 -0.000006454 -0.000001517 -0.000006650 27 1 0.000012725 0.000005305 0.000041257 28 1 -0.000023011 -0.000008629 -0.000039912 29 1 0.000167150 -0.000014965 -0.000084514 30 6 0.000278386 0.000445595 0.000740950 31 6 -0.000313504 -0.000026909 -0.000502350 32 6 -0.000140124 0.000125050 -0.000024872 33 6 0.000073477 -0.000130283 0.000082012 34 6 0.000069037 -0.000137391 -0.000115354 35 6 0.000200639 0.000585837 0.000136351 36 1 0.000008130 0.000164978 0.000079034 37 1 -0.000003375 0.000014824 0.000022854 38 1 0.000009601 0.000004026 -0.000001349 39 1 0.000035961 -0.000039540 -0.000037530 40 1 0.000264535 -0.000229557 -0.000103129 41 6 -0.000389055 0.001415912 0.000679118 42 6 -0.000860774 -0.000145420 0.000319052 43 6 0.000177761 0.000101802 -0.000177437 44 6 -0.000148075 -0.000034449 -0.000153233 45 6 0.000131496 -0.000079457 0.000128499 46 6 0.000109870 0.000038536 0.000121017 47 1 0.000018343 0.000064945 -0.000037136 48 1 -0.000022142 0.000009788 -0.000075676 49 1 0.000039308 0.000003899 0.000034034 50 1 0.000030365 -0.000045088 0.000008220 51 1 0.000005680 -0.000039484 0.000001575 ------------------------------------------------------------------- Cartesian Forces: Max 0.001415912 RMS 0.000352210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001678842 RMS 0.000279972 Search for a local minimum. Step number 42 out of a maximum of 306 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 39 41 42 DE= -1.88D-05 DEPred=-2.82D-05 R= 6.66D-01 TightC=F SS= 1.41D+00 RLast= 2.11D-01 DXNew= 2.5642D+00 6.3313D-01 Trust test= 6.66D-01 RLast= 2.11D-01 DXMaxT set to 1.52D+00 ITU= 1 1 -1 1 1 1 -1 1 -1 1 -1 1 1 1 -1 1 -1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00002 0.00076 0.00122 0.00459 0.00705 Eigenvalues --- 0.00944 0.01229 0.01678 0.01816 0.01927 Eigenvalues --- 0.02024 0.02130 0.02600 0.02676 0.02800 Eigenvalues --- 0.02829 0.02844 0.02852 0.02854 0.02854 Eigenvalues --- 0.02855 0.02856 0.02856 0.02856 0.02856 Eigenvalues --- 0.02857 0.02858 0.02858 0.02859 0.02861 Eigenvalues --- 0.02868 0.02876 0.02894 0.02921 0.02973 Eigenvalues --- 0.03077 0.03129 0.03693 0.04116 0.04282 Eigenvalues --- 0.04392 0.04738 0.04909 0.05025 0.05236 Eigenvalues --- 0.05388 0.05488 0.05590 0.05862 0.06360 Eigenvalues --- 0.06797 0.06954 0.07134 0.07352 0.07412 Eigenvalues --- 0.08768 0.09084 0.10350 0.11104 0.11578 Eigenvalues --- 0.12571 0.12996 0.15117 0.15883 0.15932 Eigenvalues --- 0.15991 0.15994 0.15999 0.16000 0.16000 Eigenvalues --- 0.16002 0.16011 0.16018 0.16061 0.16094 Eigenvalues --- 0.16134 0.16179 0.16814 0.18950 0.19598 Eigenvalues --- 0.19941 0.20961 0.21912 0.21974 0.22003 Eigenvalues --- 0.22011 0.22023 0.22071 0.22490 0.22724 Eigenvalues --- 0.23469 0.23747 0.24848 0.25960 0.26555 Eigenvalues --- 0.27341 0.27730 0.28251 0.28964 0.29367 Eigenvalues --- 0.29801 0.30646 0.31596 0.31953 0.31980 Eigenvalues --- 0.31984 0.32087 0.32102 0.32152 0.32255 Eigenvalues --- 0.32301 0.32379 0.32618 0.32879 0.33239 Eigenvalues --- 0.33243 0.33246 0.33250 0.33254 0.33259 Eigenvalues --- 0.33262 0.33271 0.33406 0.33646 0.33831 Eigenvalues --- 0.34079 0.35341 0.38004 0.41219 0.50376 Eigenvalues --- 0.50577 0.50650 0.51105 0.51304 0.51740 Eigenvalues --- 0.55745 0.55969 0.56157 0.56660 0.56714 Eigenvalues --- 0.56757 0.56773 0.56807 0.56815 0.57077 Eigenvalues --- 0.57146 0.57548 Eigenvalue 1 is 2.40D-05 Eigenvector: D78 D79 D75 D76 D72 1 -0.22818 -0.22554 -0.22188 -0.21924 -0.20711 D73 D77 D88 D85 D74 1 -0.20447 -0.20329 0.20327 0.20094 -0.19698 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-8.28072938D-04. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.30667 0.51545 0.16487 -2.00000 0.24867 RFO-DIIS coefs: 1.93528 -0.17093 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.05456043 RMS(Int)= 0.00160888 Iteration 2 RMS(Cart)= 0.00236418 RMS(Int)= 0.00065063 Iteration 3 RMS(Cart)= 0.00000788 RMS(Int)= 0.00065062 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00065062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.58846 -0.00040 -0.00114 -0.01606 -0.01550 3.57296 R2 3.44570 0.00017 -0.00705 0.02755 0.02199 3.46768 R3 3.65878 0.00036 0.00026 0.00105 0.00131 3.66009 R4 3.52120 -0.00094 -0.00062 0.00448 0.00385 3.52506 R5 3.53038 -0.00062 0.00287 -0.01199 -0.00912 3.52126 R6 2.87524 0.00104 0.00481 0.00155 0.00443 2.87967 R7 2.06862 -0.00002 0.00000 0.00015 0.00015 2.06877 R8 2.07023 0.00011 -0.00063 0.00080 0.00017 2.07040 R9 2.92109 0.00069 0.00924 -0.00233 0.00719 2.92828 R10 2.90636 0.00014 -0.00014 0.00059 0.00089 2.90724 R11 2.71858 0.00003 0.00464 -0.00462 -0.00206 2.71652 R12 2.94087 -0.00040 0.00282 0.00093 0.00352 2.94439 R13 2.06596 0.00003 -0.00118 0.00038 -0.00081 2.06515 R14 2.07424 -0.00014 -0.00190 0.00081 -0.00109 2.07315 R15 2.93821 0.00007 -0.00732 0.00304 -0.00472 2.93350 R16 2.06990 0.00041 0.00144 -0.00083 0.00061 2.07051 R17 2.06908 -0.00016 -0.00048 0.00014 -0.00034 2.06874 R18 2.90305 -0.00000 -0.00252 -0.00035 -0.00293 2.90012 R19 2.06974 0.00001 0.00002 0.00002 0.00004 2.06978 R20 2.06893 0.00010 0.00093 -0.00048 0.00045 2.06938 R21 2.07854 -0.00025 -0.00011 0.00028 0.00017 2.07871 R22 2.06996 0.00023 -0.00013 0.00007 -0.00006 2.06990 R23 2.65248 -0.00034 -0.00023 0.00088 0.00063 2.65312 R24 2.66284 0.00031 0.00023 -0.00040 -0.00019 2.66265 R25 2.64294 0.00040 0.00053 -0.00034 0.00019 2.64313 R26 2.04983 0.00017 -0.00034 0.00033 -0.00000 2.04982 R27 2.63288 -0.00012 -0.00009 0.00058 0.00051 2.63339 R28 2.05495 0.00001 -0.00029 0.00011 -0.00018 2.05477 R29 2.63878 0.00029 0.00018 -0.00019 0.00002 2.63880 R30 2.05402 -0.00001 -0.00024 0.00008 -0.00016 2.05386 R31 2.63557 -0.00004 -0.00016 0.00048 0.00032 2.63589 R32 2.05497 0.00000 -0.00027 0.00009 -0.00017 2.05480 R33 2.05596 -0.00002 -0.00030 0.00090 0.00060 2.05657 R34 2.65439 0.00033 0.00005 0.00116 0.00121 2.65560 R35 2.65679 -0.00040 -0.00033 0.00026 -0.00008 2.65672 R36 2.63832 0.00008 0.00060 -0.00026 0.00034 2.63866 R37 2.04686 -0.00033 -0.00085 0.00009 -0.00075 2.04611 R38 2.63491 0.00024 -0.00015 0.00013 -0.00001 2.63489 R39 2.05404 -0.00001 -0.00029 0.00004 -0.00025 2.05378 R40 2.63638 0.00004 0.00005 0.00001 0.00007 2.63645 R41 2.05410 -0.00001 -0.00016 0.00007 -0.00009 2.05401 R42 2.63596 0.00008 -0.00041 0.00033 -0.00008 2.63588 R43 2.05406 -0.00001 -0.00028 0.00005 -0.00023 2.05383 R44 2.04617 0.00006 -0.00103 -0.00034 -0.00137 2.04480 R45 2.65149 0.00007 0.00084 0.00014 0.00098 2.65247 R46 2.64642 0.00012 0.00046 0.00065 0.00111 2.64753 R47 2.63489 0.00021 -0.00050 -0.00024 -0.00074 2.63416 R48 2.05229 0.00001 0.00028 -0.00021 0.00008 2.05237 R49 2.63909 0.00000 0.00048 0.00009 0.00057 2.63966 R50 2.05401 -0.00001 -0.00017 -0.00009 -0.00026 2.05375 R51 2.63534 0.00020 -0.00026 -0.00010 -0.00036 2.63498 R52 2.05400 -0.00001 -0.00016 -0.00001 -0.00017 2.05382 R53 2.63933 0.00006 0.00082 -0.00035 0.00048 2.63981 R54 2.05417 -0.00002 -0.00032 -0.00002 -0.00033 2.05383 R55 2.04652 -0.00002 0.00055 -0.00073 -0.00018 2.04634 A1 1.27859 0.00047 0.00384 -0.00108 0.00056 1.27916 A2 1.58427 0.00039 0.00780 -0.00599 -0.00080 1.58347 A3 2.03525 -0.00002 -0.01476 0.05447 0.03933 2.07458 A4 2.35170 -0.00024 0.02078 -0.07356 -0.05159 2.30011 A5 2.81055 0.00096 -0.00799 0.02576 0.02026 2.83080 A6 1.67990 -0.00098 0.00530 -0.02404 -0.01966 1.66024 A7 1.54422 0.00020 -0.00190 0.01254 0.00928 1.55350 A8 1.74756 0.00022 0.00692 -0.01561 -0.00977 1.73779 A9 1.67646 -0.00065 -0.00800 0.00759 0.00323 1.67970 A10 1.85181 0.00027 -0.00766 0.02213 0.01364 1.86545 A11 1.59885 -0.00035 -0.00245 0.00614 0.00513 1.60398 A12 1.97128 0.00021 -0.00588 0.00054 -0.00537 1.96591 A13 1.94473 -0.00018 0.00811 -0.01105 -0.00359 1.94114 A14 2.04037 -0.00006 -0.00259 0.00600 0.00229 2.04266 A15 2.01121 0.00046 0.00105 0.00171 0.00325 2.01446 A16 1.88516 -0.00011 0.00126 -0.00324 -0.00171 1.88345 A17 2.04756 -0.00003 0.00186 -0.00567 -0.00351 2.04405 A18 2.05944 0.00024 -0.00346 0.00156 -0.00115 2.05829 A19 1.69705 0.00019 -0.00036 0.00274 0.00155 1.69860 A20 1.77937 -0.00007 0.00741 -0.00638 0.00040 1.77977 A21 1.95908 -0.00005 0.00001 0.00251 0.00247 1.96155 A22 1.92687 -0.00030 -0.00701 0.00708 0.00070 1.92756 A23 1.84087 0.00019 0.01032 -0.00617 0.00257 1.84344 A24 1.94248 0.00006 -0.00815 0.00405 -0.00367 1.93881 A25 1.90305 0.00013 0.00738 -0.00257 0.00532 1.90838 A26 1.98091 -0.00014 -0.00403 0.00287 -0.00071 1.98020 A27 1.92587 -0.00028 -0.00273 0.00087 -0.00141 1.92446 A28 1.87030 0.00005 -0.00230 0.00075 -0.00178 1.86852 A29 1.84386 -0.00009 0.00096 -0.00128 -0.00272 1.84113 A30 1.92512 0.00015 -0.00072 -0.00105 -0.00128 1.92385 A31 1.95666 -0.00011 0.00350 0.00150 0.00575 1.96241 A32 1.93567 0.00008 -0.00744 0.00297 -0.00397 1.93170 A33 1.94390 -0.00010 0.00221 0.00022 0.00322 1.94712 A34 1.86013 0.00007 0.00146 -0.00223 -0.00109 1.85904 A35 1.81768 0.00031 -0.00368 -0.00048 -0.00633 1.81135 A36 1.97073 -0.00019 -0.00175 0.00138 0.00040 1.97113 A37 1.91907 -0.00010 0.00081 -0.00002 0.00123 1.92031 A38 1.97716 0.00005 0.00439 0.00007 0.00519 1.98235 A39 1.89857 -0.00019 -0.00363 0.00039 -0.00271 1.89586 A40 1.87949 0.00012 0.00359 -0.00131 0.00189 1.88138 A41 1.79292 -0.00003 0.00088 -0.00513 -0.00507 1.78785 A42 1.90953 -0.00008 0.00091 0.00024 0.00133 1.91086 A43 1.96048 0.00010 -0.00111 0.00349 0.00268 1.96316 A44 1.92983 -0.00016 -0.00292 0.00229 -0.00066 1.92918 A45 1.98868 0.00015 0.00119 -0.00004 0.00162 1.99030 A46 1.88128 0.00001 0.00096 -0.00083 -0.00001 1.88127 A47 1.70244 -0.00029 -0.00030 -0.00873 -0.00729 1.69516 A48 2.14944 -0.00063 -0.00039 0.00061 0.00041 2.14985 A49 2.07521 0.00065 0.00060 -0.00356 -0.00275 2.07246 A50 2.04020 -0.00002 -0.00011 -0.00025 -0.00027 2.03994 A51 2.12165 0.00014 0.00013 0.00003 0.00011 2.12175 A52 2.09443 -0.00014 -0.00058 -0.00024 -0.00079 2.09364 A53 2.06710 0.00000 0.00044 0.00022 0.00069 2.06779 A54 2.10158 -0.00008 -0.00015 0.00001 -0.00014 2.10143 A55 2.08580 0.00005 0.00008 0.00043 0.00051 2.08631 A56 2.09581 0.00003 0.00008 -0.00045 -0.00037 2.09544 A57 2.07983 -0.00005 -0.00002 0.00010 0.00010 2.07993 A58 2.10229 0.00004 0.00049 -0.00040 0.00009 2.10238 A59 2.10104 0.00001 -0.00048 0.00031 -0.00018 2.10086 A60 2.09544 0.00009 0.00008 -0.00025 -0.00017 2.09527 A61 2.09754 -0.00005 -0.00008 0.00000 -0.00007 2.09747 A62 2.09020 -0.00004 0.00000 0.00025 0.00025 2.09045 A63 2.12725 -0.00007 0.00001 0.00042 0.00038 2.12762 A64 2.09106 0.00005 0.00068 -0.00138 -0.00068 2.09037 A65 2.06478 0.00003 -0.00069 0.00094 0.00027 2.06505 A66 2.14116 0.00150 0.00703 -0.01025 -0.00317 2.13799 A67 2.07750 -0.00168 -0.00712 0.01048 0.00342 2.08092 A68 2.06174 0.00017 -0.00028 -0.00077 -0.00102 2.06072 A69 2.10980 -0.00019 -0.00036 0.00086 0.00049 2.11029 A70 2.10132 0.00011 0.00112 -0.00009 0.00103 2.10235 A71 2.07206 0.00008 -0.00077 -0.00076 -0.00153 2.07054 A72 2.10053 -0.00002 0.00025 -0.00037 -0.00012 2.10041 A73 2.08395 0.00006 0.00033 -0.00019 0.00015 2.08410 A74 2.09871 -0.00004 -0.00059 0.00056 -0.00003 2.09868 A75 2.08353 0.00004 -0.00003 -0.00017 -0.00020 2.08333 A76 2.09924 -0.00002 0.00016 0.00011 0.00027 2.09951 A77 2.10039 -0.00003 -0.00013 0.00006 -0.00008 2.10032 A78 2.10097 -0.00007 -0.00040 0.00063 0.00023 2.10120 A79 2.09687 0.00005 0.00001 -0.00016 -0.00014 2.09673 A80 2.08531 0.00002 0.00039 -0.00048 -0.00009 2.08522 A81 2.10951 0.00006 0.00079 -0.00019 0.00059 2.11010 A82 2.06901 -0.00020 -0.00116 -0.00146 -0.00262 2.06640 A83 2.10447 0.00014 0.00038 0.00158 0.00197 2.10644 A84 2.08709 -0.00114 -0.00206 0.00185 -0.00020 2.08689 A85 2.12542 0.00082 0.00203 -0.00162 0.00042 2.12583 A86 2.07063 0.00032 -0.00001 -0.00026 -0.00026 2.07037 A87 2.10778 -0.00019 -0.00005 0.00005 -0.00001 2.10777 A88 2.09401 0.00009 -0.00070 0.00028 -0.00042 2.09359 A89 2.08138 0.00010 0.00074 -0.00033 0.00041 2.08180 A90 2.09643 -0.00002 0.00006 0.00011 0.00018 2.09661 A91 2.08866 0.00001 -0.00005 -0.00027 -0.00032 2.08834 A92 2.09809 0.00001 -0.00001 0.00016 0.00014 2.09823 A93 2.08697 0.00010 0.00033 -0.00007 0.00026 2.08724 A94 2.09691 0.00000 -0.00044 -0.00023 -0.00068 2.09623 A95 2.09929 -0.00010 0.00011 0.00030 0.00041 2.09970 A96 2.09898 0.00003 -0.00020 0.00009 -0.00011 2.09887 A97 2.09768 -0.00009 0.00048 0.00041 0.00089 2.09856 A98 2.08642 0.00006 -0.00026 -0.00052 -0.00078 2.08565 A99 2.10522 -0.00023 -0.00012 0.00002 -0.00010 2.10512 A100 2.08481 0.00018 0.00122 -0.00048 0.00074 2.08555 A101 2.09282 0.00005 -0.00109 0.00040 -0.00069 2.09213 D1 -0.06952 0.00013 0.00419 -0.00501 -0.00015 -0.06967 D2 -2.16792 0.00031 0.00997 -0.01500 -0.00379 -2.17171 D3 1.98960 0.00044 0.00643 -0.00296 0.00491 1.99451 D4 -3.02977 -0.00032 0.02440 -0.06472 -0.04242 -3.07218 D5 1.15502 -0.00014 0.03019 -0.07471 -0.04606 1.10896 D6 -0.97065 -0.00002 0.02665 -0.06268 -0.03736 -1.00801 D7 1.47774 -0.00077 0.01516 -0.05051 -0.03563 1.44211 D8 -0.62066 -0.00058 0.02094 -0.06050 -0.03927 -0.65993 D9 -2.74632 -0.00046 0.01741 -0.04846 -0.03057 -2.77690 D10 -1.29639 -0.00089 0.02749 -0.07294 -0.04724 -1.34363 D11 2.88839 -0.00070 0.03328 -0.08293 -0.05088 2.83752 D12 0.76273 -0.00058 0.02974 -0.07090 -0.04218 0.72055 D13 0.07415 -0.00012 -0.00447 0.00541 0.00025 0.07440 D14 0.66232 0.00010 0.04304 -0.16174 -0.11746 0.54486 D15 -1.94958 -0.00036 0.01224 -0.05828 -0.04647 -1.99605 D16 2.48299 -0.00065 0.02068 -0.08179 -0.06095 2.42204 D17 1.92005 0.00008 0.02699 -0.08683 -0.05857 1.86148 D18 -1.01045 0.00004 0.02308 -0.06855 -0.04418 -1.05463 D19 1.35983 -0.00022 -0.01660 0.07063 0.05251 1.41233 D20 -1.57067 -0.00026 -0.02052 0.08891 0.06690 -1.50377 D21 -2.31719 0.00016 0.01432 -0.03411 -0.01965 -2.33684 D22 1.03549 0.00012 0.01040 -0.01582 -0.00526 1.03023 D23 -0.43934 0.00034 0.00563 -0.01226 -0.00657 -0.44591 D24 2.91334 0.00030 0.00171 0.00602 0.00782 2.92116 D25 1.85412 0.00038 -0.02717 0.07567 0.04825 1.90237 D26 -1.36925 0.00022 -0.02987 0.06774 0.03764 -1.33161 D27 -3.13087 0.00043 -0.02400 0.06126 0.03686 -3.09401 D28 -0.07106 0.00027 -0.02670 0.05333 0.02625 -0.04481 D29 0.17833 -0.00017 -0.03472 0.07800 0.04544 0.22377 D30 -3.04504 -0.00033 -0.03741 0.07008 0.03483 -3.01021 D31 -1.55627 0.00038 -0.02620 0.06988 0.04213 -1.51414 D32 1.50354 0.00022 -0.02890 0.06195 0.03152 1.53506 D33 -2.72673 0.00036 -0.01987 0.04556 0.02722 -2.69950 D34 0.42528 0.00037 -0.01960 0.04944 0.03138 0.45667 D35 2.43242 -0.00068 -0.00132 -0.00385 -0.00680 2.42563 D36 -0.69875 -0.00067 -0.00104 0.00003 -0.00263 -0.70139 D37 -1.03142 0.00021 -0.01012 0.02772 0.01777 -1.01365 D38 2.12059 0.00022 -0.00984 0.03160 0.02194 2.14252 D39 0.75573 0.00028 -0.00652 0.01748 0.01087 0.76660 D40 -2.37545 0.00029 -0.00624 0.02136 0.01503 -2.36041 D41 -2.00365 -0.00019 -0.00594 0.00460 -0.00164 -2.00530 D42 2.14003 -0.00027 -0.01549 0.01801 0.00221 2.14225 D43 0.08509 -0.00014 -0.00536 0.00696 0.00083 0.08592 D44 0.03569 -0.00017 -0.01486 0.01054 -0.00420 0.03150 D45 -2.10381 -0.00025 -0.02441 0.02395 -0.00034 -2.10414 D46 2.12444 -0.00012 -0.01428 0.01290 -0.00173 2.12271 D47 2.27838 0.00009 -0.01445 0.01343 -0.00113 2.27725 D48 0.13888 0.00000 -0.02399 0.02684 0.00273 0.14161 D49 -1.91605 0.00013 -0.01386 0.01580 0.00134 -1.91471 D50 -2.86194 0.00002 0.06873 -0.02919 0.03908 -2.82286 D51 1.26575 0.00004 0.07190 -0.03108 0.04045 1.30620 D52 -0.79376 -0.00013 0.07495 -0.03281 0.04153 -0.75224 D53 -0.58439 0.00025 0.07196 -0.03667 0.03538 -0.54902 D54 -2.73988 0.00027 0.07513 -0.03857 0.03675 -2.70313 D55 1.48379 0.00009 0.07818 -0.04030 0.03782 1.52161 D56 1.47746 -0.00016 0.06800 -0.03090 0.03756 1.51502 D57 -0.67803 -0.00015 0.07117 -0.03279 0.03894 -0.63910 D58 -2.73755 -0.00032 0.07422 -0.03452 0.04001 -2.69754 D59 3.05319 -0.00039 -0.01433 0.01181 -0.00268 3.05051 D60 1.00271 -0.00015 -0.01182 0.01172 0.00009 1.00280 D61 -1.08577 -0.00017 -0.01295 0.01037 -0.00252 -1.08829 D62 0.78299 -0.00045 -0.02088 0.02387 0.00251 0.78549 D63 -1.26749 -0.00021 -0.01837 0.02378 0.00528 -1.26221 D64 2.92722 -0.00024 -0.01950 0.02243 0.00267 2.92989 D65 -1.30174 -0.00021 -0.02170 0.02124 -0.00090 -1.30264 D66 2.93096 0.00003 -0.01919 0.02115 0.00188 2.93284 D67 0.84248 0.00000 -0.02032 0.01980 -0.00073 0.84175 D68 -0.08937 0.00017 0.00544 -0.00608 0.00019 -0.08918 D69 2.06584 0.00022 0.00740 -0.01002 -0.00194 2.06390 D70 -2.24501 -0.00009 0.01228 -0.01212 0.00040 -2.24461 D71 0.16945 -0.00011 -0.09500 0.03578 -0.05910 0.11035 D72 2.26235 0.00002 -0.10398 0.03801 -0.06609 2.19626 D73 -1.95094 0.00013 -0.10034 0.03548 -0.06461 -2.01555 D74 2.30036 0.00001 -0.10055 0.03830 -0.06234 2.23802 D75 -1.88992 0.00014 -0.10954 0.04052 -0.06933 -1.95925 D76 0.17998 0.00025 -0.10590 0.03799 -0.06785 0.11213 D77 -1.88342 -0.00023 -0.10816 0.04186 -0.06612 -1.94954 D78 0.20949 -0.00010 -0.11715 0.04408 -0.07312 0.13637 D79 2.27938 0.00001 -0.11351 0.04155 -0.07163 2.20775 D80 0.31306 -0.00004 0.08185 -0.02101 0.06080 0.37385 D81 2.46512 0.00011 0.08381 -0.02045 0.06317 2.52829 D82 -1.71859 0.00007 0.08772 -0.02121 0.06671 -1.65188 D83 -1.77290 -0.00021 0.08650 -0.02058 0.06605 -1.70685 D84 0.37917 -0.00006 0.08846 -0.02002 0.06842 0.44759 D85 2.47864 -0.00010 0.09237 -0.02078 0.07196 2.55060 D86 2.44168 -0.00029 0.08801 -0.01987 0.06792 2.50960 D87 -1.68944 -0.00014 0.08997 -0.01930 0.07029 -1.61915 D88 0.41003 -0.00018 0.09388 -0.02006 0.07384 0.48387 D89 -0.68127 0.00017 -0.03987 -0.00092 -0.04071 -0.72199 D90 1.35475 -0.00000 -0.03969 -0.00236 -0.04216 1.31260 D91 -2.80645 -0.00001 -0.03978 -0.00176 -0.04151 -2.84795 D92 -2.82915 0.00018 -0.03786 -0.00234 -0.03991 -2.86906 D93 -0.79312 -0.00000 -0.03768 -0.00379 -0.04135 -0.83448 D94 1.32886 -0.00001 -0.03777 -0.00319 -0.04070 1.28816 D95 1.36463 0.00012 -0.04265 -0.00100 -0.04373 1.32090 D96 -2.88253 -0.00005 -0.04247 -0.00245 -0.04518 -2.92770 D97 -0.76054 -0.00006 -0.04256 -0.00185 -0.04453 -0.80507 D98 -2.95711 -0.00005 -0.00416 0.01836 0.01422 -2.94289 D99 0.18201 -0.00006 -0.00714 0.02103 0.01390 0.19591 D100 -0.02268 0.00006 -0.00025 0.00004 -0.00021 -0.02289 D101 3.11644 0.00006 -0.00323 0.00272 -0.00052 3.11592 D102 2.97651 -0.00009 0.00560 -0.01913 -0.01350 2.96301 D103 -0.18088 -0.00011 0.00522 -0.02108 -0.01583 -0.19671 D104 0.03290 -0.00005 0.00201 -0.00212 -0.00012 0.03279 D105 -3.12449 -0.00006 0.00163 -0.00407 -0.00244 -3.12693 D106 0.00149 -0.00005 -0.00193 0.00215 0.00022 0.00171 D107 -3.14123 -0.00000 -0.00108 0.00121 0.00012 -3.14110 D108 -3.13767 -0.00004 0.00101 -0.00048 0.00053 -3.13714 D109 0.00280 0.00000 0.00186 -0.00142 0.00044 0.00324 D110 0.01066 0.00001 0.00237 -0.00226 0.00011 0.01077 D111 -3.13630 0.00000 0.00230 -0.00076 0.00153 -3.13476 D112 -3.12980 -0.00004 0.00152 -0.00131 0.00020 -3.12960 D113 0.00643 -0.00004 0.00145 0.00018 0.00163 0.00806 D114 -0.00071 0.00001 -0.00065 0.00021 -0.00043 -0.00114 D115 3.13668 0.00002 0.00001 0.00061 0.00063 3.13731 D116 -3.13693 0.00001 -0.00058 -0.00128 -0.00186 -3.13880 D117 0.00045 0.00002 0.00008 -0.00088 -0.00080 -0.00035 D118 -0.02184 0.00001 -0.00159 0.00202 0.00044 -0.02140 D119 3.13533 0.00003 -0.00123 0.00396 0.00274 3.13807 D120 3.12395 0.00000 -0.00224 0.00162 -0.00062 3.12333 D121 -0.00207 0.00002 -0.00189 0.00356 0.00169 -0.00039 D122 3.08337 -0.00017 -0.00034 -0.00981 -0.01018 3.07319 D123 -0.05593 -0.00007 0.00139 -0.01359 -0.01223 -0.06816 D124 0.02285 0.00008 0.00256 -0.00246 0.00011 0.02297 D125 -3.11645 0.00017 0.00429 -0.00624 -0.00194 -3.11838 D126 -3.08826 0.00002 0.00212 0.00685 0.00895 -3.07931 D127 0.03250 0.00006 0.00292 0.00330 0.00621 0.03870 D128 -0.02471 -0.00007 -0.00010 -0.00120 -0.00130 -0.02601 D129 3.09604 -0.00003 0.00070 -0.00474 -0.00405 3.09200 D130 -0.00534 -0.00002 -0.00298 0.00408 0.00109 -0.00425 D131 3.13752 0.00002 -0.00225 0.00183 -0.00042 3.13710 D132 3.13400 -0.00012 -0.00469 0.00780 0.00310 3.13711 D133 -0.00633 -0.00007 -0.00396 0.00555 0.00159 -0.00473 D134 -0.01087 -0.00003 0.00085 -0.00197 -0.00111 -0.01199 D135 3.13856 0.00002 0.00177 -0.00248 -0.00071 3.13785 D136 3.12944 -0.00008 0.00012 0.00030 0.00041 3.12985 D137 -0.00431 -0.00003 0.00104 -0.00022 0.00082 -0.00349 D138 0.00902 0.00005 0.00161 -0.00168 -0.00006 0.00896 D139 -3.12494 0.00002 0.00154 -0.00093 0.00060 -3.12434 D140 -3.14042 -0.00000 0.00069 -0.00116 -0.00047 -3.14088 D141 0.00880 -0.00003 0.00062 -0.00042 0.00020 0.00900 D142 0.00907 0.00000 -0.00199 0.00329 0.00130 0.01038 D143 -3.11126 -0.00003 -0.00277 0.00695 0.00417 -3.10709 D144 -3.14009 0.00003 -0.00192 0.00256 0.00064 -3.13946 D145 0.02276 -0.00000 -0.00270 0.00621 0.00351 0.02626 D146 -3.12480 0.00008 0.00117 0.00009 0.00126 -3.12353 D147 0.01081 -0.00000 -0.00000 -0.00086 -0.00086 0.00994 D148 0.00671 0.00007 0.00091 -0.00368 -0.00276 0.00395 D149 -3.14087 -0.00001 -0.00026 -0.00463 -0.00489 3.13742 D150 -3.13540 -0.00009 -0.00200 0.00098 -0.00102 -3.13641 D151 0.03427 -0.00005 -0.00260 0.00304 0.00045 0.03472 D152 0.01652 -0.00007 -0.00170 0.00481 0.00311 0.01962 D153 -3.09700 -0.00003 -0.00230 0.00688 0.00457 -3.09243 D154 -0.02226 -0.00004 0.00020 0.00022 0.00042 -0.02184 D155 3.12321 -0.00006 -0.00029 0.00080 0.00052 3.12372 D156 3.12528 0.00004 0.00139 0.00116 0.00254 3.12782 D157 -0.01244 0.00001 0.00089 0.00174 0.00263 -0.00981 D158 0.01447 0.00000 -0.00055 0.00216 0.00161 0.01608 D159 -3.13260 -0.00001 -0.00030 0.00129 0.00099 -3.13161 D160 -3.13102 0.00003 -0.00006 0.00158 0.00152 -3.12950 D161 0.00510 0.00002 0.00019 0.00070 0.00089 0.00599 D162 0.00863 0.00001 -0.00023 -0.00103 -0.00126 0.00737 D163 3.13450 0.00001 0.00141 -0.00252 -0.00111 3.13338 D164 -3.12748 0.00001 -0.00048 -0.00015 -0.00063 -3.12811 D165 -0.00161 0.00002 0.00117 -0.00165 -0.00048 -0.00210 D166 -0.02433 0.00003 0.00138 -0.00251 -0.00112 -0.02545 D167 3.08906 -0.00000 0.00202 -0.00459 -0.00257 3.08649 D168 3.13289 0.00003 -0.00025 -0.00103 -0.00128 3.13160 D169 -0.03691 -0.00001 0.00038 -0.00312 -0.00273 -0.03964 Item Value Threshold Converged? Maximum Force 0.001679 0.000450 NO RMS Force 0.000280 0.000300 YES Maximum Displacement 0.332514 0.001800 NO RMS Displacement 0.054598 0.001200 NO Predicted change in Energy=-1.850935D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C24H25OP Framework group C1[X(C24H25OP)] Deg. of freedom 147 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 0.008478 0.018688 -0.201294 2 6 0 -0.876639 -0.053043 -1.870508 3 6 0 -2.235300 0.168034 -1.216830 4 6 0 -3.259738 -0.991049 -1.307643 5 6 0 -4.647116 -0.349407 -1.005706 6 6 0 -4.386427 1.178186 -0.914830 7 6 0 -3.072489 1.371257 -1.683934 8 1 0 -3.245676 1.299109 -2.767824 9 1 0 -2.576833 2.328020 -1.487204 10 1 0 -5.215641 1.776791 -1.306903 11 1 0 -4.227060 1.469985 0.128546 12 1 0 -5.352337 -0.574172 -1.813560 13 1 0 -5.095040 -0.736581 -0.084893 14 1 0 -2.997445 -1.802074 -0.623741 15 1 0 -3.246933 -1.408659 -2.322034 16 8 0 -1.761650 0.376327 0.124339 17 1 0 -0.722675 -1.005097 -2.388538 18 1 0 -0.537648 0.750264 -2.533939 19 6 0 1.728500 -0.130493 -1.079139 20 6 0 2.621871 0.945040 -1.206598 21 6 0 3.741760 0.871712 -2.041338 22 6 0 3.998973 -0.283876 -2.776441 23 6 0 3.117702 -1.362679 -2.679188 24 6 0 1.997039 -1.276854 -1.853135 25 1 0 1.327243 -2.133030 -1.801114 26 1 0 3.300479 -2.270792 -3.248626 27 1 0 4.872375 -0.344140 -3.420487 28 1 0 4.412329 1.724499 -2.114803 29 1 0 2.449385 1.861103 -0.651897 30 6 0 0.065026 -1.517939 0.854748 31 6 0 1.245821 -2.252873 1.055784 32 6 0 1.269055 -3.351409 1.917398 33 6 0 0.115562 -3.735862 2.599887 34 6 0 -1.059027 -3.003637 2.424897 35 6 0 -1.083737 -1.903708 1.567495 36 1 0 -1.983181 -1.313280 1.452393 37 1 0 -1.961148 -3.282569 2.963035 38 1 0 0.133713 -4.593240 3.267722 39 1 0 2.194661 -3.904967 2.051552 40 1 0 2.158495 -1.976155 0.543133 41 6 0 0.466900 1.449731 0.900575 42 6 0 1.546700 1.322281 1.788245 43 6 0 1.897847 2.369229 2.638924 44 6 0 1.190484 3.573043 2.598182 45 6 0 0.120091 3.713143 1.715626 46 6 0 -0.249094 2.653844 0.883163 47 1 0 -1.112656 2.751308 0.237115 48 1 0 -0.442379 4.642455 1.680576 49 1 0 1.470481 4.392366 3.255088 50 1 0 2.726703 2.244960 3.330793 51 1 0 2.114233 0.396932 1.822491 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2120904 0.1715506 0.1576717 Standard basis: 6-31G(d) (6D, 7F) There are 444 symmetry adapted cartesian basis functions of A symmetry. There are 444 symmetry adapted basis functions of A symmetry. 444 basis functions, 852 primitive gaussians, 444 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2520.3171998809 Hartrees. NAtoms= 51 NActive= 51 NUniq= 51 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= 444 RedAO= T EigKep= 4.82D-04 NBF= 444 NBsUse= 444 1.00D-06 EigRej= -1.00D+00 NBFU= 444 Initial guess from the checkpoint file: "/scratch/webmo-5066/610391/Gau-1195.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999977 -0.000466 -0.002610 -0.006219 Ang= -0.77 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1346.14279339 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0083 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 0.001574902 -0.001700324 -0.000170254 2 6 -0.000475762 -0.000111130 0.000602684 3 6 -0.000810751 0.000082869 0.000156999 4 6 0.000928316 0.000098938 -0.000308752 5 6 -0.000464688 -0.000303846 -0.000086484 6 6 0.000079306 0.000127719 0.000904542 7 6 0.000485824 0.000062819 -0.000889057 8 1 0.000066439 0.000009581 -0.000167255 9 1 0.000095179 0.000032243 -0.000189617 10 1 -0.000135846 0.000049931 0.000273425 11 1 0.000019776 -0.000079585 -0.000022195 12 1 0.000114526 0.000033563 0.000318306 13 1 -0.000343936 0.000051992 -0.000561506 14 1 0.000074646 -0.000377486 -0.000196983 15 1 0.000071623 0.000083434 0.000176797 16 8 -0.000511147 -0.000513396 -0.000224893 17 1 -0.000117700 0.000394863 -0.000056709 18 1 0.000178222 0.000192872 -0.000220943 19 6 -0.000206069 0.000598062 -0.000079106 20 6 0.000085104 -0.000837895 0.000178548 21 6 -0.000401882 0.000086847 0.000153721 22 6 0.000134729 0.000169280 -0.000325733 23 6 0.000274543 -0.000231091 -0.000019284 24 6 -0.000552141 -0.000029201 -0.000027923 25 1 0.000012776 0.000027062 -0.000054431 26 1 -0.000047480 -0.000013536 0.000051805 27 1 0.000000943 0.000092961 0.000089213 28 1 0.000005676 0.000030923 -0.000120684 29 1 0.000135578 0.000129631 -0.000121471 30 6 0.000200910 0.000534642 0.000338297 31 6 -0.000217081 -0.000348645 -0.000319485 32 6 -0.000019698 0.000371237 0.000180186 33 6 0.000276917 -0.000095242 0.000157897 34 6 -0.000180167 -0.000159645 -0.000189226 35 6 -0.000009738 0.000475725 0.000096175 36 1 0.000230979 0.000008141 0.000200526 37 1 0.000051797 -0.000043415 0.000051423 38 1 -0.000030239 -0.000022145 -0.000026539 39 1 -0.000026658 -0.000005252 -0.000098098 40 1 0.000135979 0.000168066 -0.000017372 41 6 0.000268771 0.001411755 0.000187983 42 6 -0.000751959 -0.000409413 0.000790587 43 6 0.000450798 0.000280251 -0.000217781 44 6 -0.000422944 -0.000147414 -0.000298088 45 6 -0.000165026 -0.000177107 0.000508148 46 6 -0.000240589 -0.000217612 -0.000141125 47 1 -0.000087315 0.000060845 -0.000069768 48 1 0.000072225 0.000045884 -0.000135004 49 1 0.000115798 0.000014523 0.000019432 50 1 0.000039825 -0.000040525 -0.000072168 51 1 0.000036708 0.000137242 -0.000008757 ------------------------------------------------------------------- Cartesian Forces: Max 0.001700324 RMS 0.000359565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001038649 RMS 0.000200201 Search for a local minimum. Step number 43 out of a maximum of 306 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 40 41 42 43 DE= -1.76D-04 DEPred=-1.85D-04 R= 9.49D-01 TightC=F SS= 1.41D+00 RLast= 4.27D-01 DXNew= 2.5642D+00 1.2820D+00 Trust test= 9.49D-01 RLast= 4.27D-01 DXMaxT set to 1.52D+00 ITU= 1 1 1 -1 1 1 1 -1 1 -1 1 -1 1 1 1 -1 1 -1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00003 0.00095 0.00109 0.00516 0.00723 Eigenvalues --- 0.00948 0.01304 0.01629 0.01836 0.01925 Eigenvalues --- 0.02024 0.02122 0.02609 0.02717 0.02806 Eigenvalues --- 0.02836 0.02844 0.02852 0.02854 0.02854 Eigenvalues --- 0.02855 0.02856 0.02856 0.02856 0.02857 Eigenvalues --- 0.02857 0.02858 0.02858 0.02859 0.02862 Eigenvalues --- 0.02873 0.02879 0.02895 0.02903 0.02975 Eigenvalues --- 0.03076 0.03253 0.03736 0.04138 0.04309 Eigenvalues --- 0.04404 0.04780 0.04925 0.04996 0.05233 Eigenvalues --- 0.05364 0.05484 0.05596 0.05857 0.06458 Eigenvalues --- 0.06762 0.06908 0.07150 0.07419 0.07448 Eigenvalues --- 0.08768 0.09075 0.10422 0.11056 0.11635 Eigenvalues --- 0.12576 0.12722 0.15017 0.15867 0.15894 Eigenvalues --- 0.15991 0.15994 0.15999 0.16000 0.16001 Eigenvalues --- 0.16002 0.16009 0.16018 0.16055 0.16093 Eigenvalues --- 0.16132 0.16183 0.16341 0.18902 0.19549 Eigenvalues --- 0.19894 0.21087 0.21894 0.21975 0.22002 Eigenvalues --- 0.22010 0.22022 0.22077 0.22351 0.22697 Eigenvalues --- 0.23428 0.23739 0.24543 0.25743 0.26628 Eigenvalues --- 0.27588 0.27875 0.28195 0.28928 0.29404 Eigenvalues --- 0.29670 0.30546 0.31555 0.31953 0.31980 Eigenvalues --- 0.31985 0.32089 0.32128 0.32168 0.32253 Eigenvalues --- 0.32315 0.32340 0.32632 0.32958 0.33239 Eigenvalues --- 0.33243 0.33246 0.33250 0.33255 0.33259 Eigenvalues --- 0.33262 0.33271 0.33429 0.33630 0.33832 Eigenvalues --- 0.34105 0.34913 0.36834 0.41238 0.50396 Eigenvalues --- 0.50580 0.50633 0.51064 0.51221 0.51745 Eigenvalues --- 0.55765 0.55982 0.56133 0.56654 0.56715 Eigenvalues --- 0.56742 0.56770 0.56808 0.56814 0.56840 Eigenvalues --- 0.57183 0.57305 Eigenvalue 1 is 3.45D-05 Eigenvector: D78 D79 D75 D76 D72 1 0.22811 0.22443 0.22194 0.21825 0.20519 D77 D73 D74 D88 D85 1 0.20330 0.20150 0.19713 -0.19453 -0.19320 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-6.30791735D-04. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 6 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: -1.95943 3.00000 -0.03618 0.83060 0.00000 RFO-DIIS coefs: -1.25311 0.41813 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.07694107 RMS(Int)= 0.01818160 Iteration 2 RMS(Cart)= 0.01827461 RMS(Int)= 0.00127519 Iteration 3 RMS(Cart)= 0.00055471 RMS(Int)= 0.00116610 Iteration 4 RMS(Cart)= 0.00000040 RMS(Int)= 0.00116610 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.57296 0.00008 0.00872 -0.00948 0.00060 3.57355 R2 3.46768 -0.00053 -0.02646 0.01887 -0.00646 3.46122 R3 3.66009 0.00052 -0.00109 0.00143 0.00033 3.66043 R4 3.52506 -0.00104 -0.00271 0.00314 0.00043 3.52549 R5 3.52126 -0.00040 0.00698 -0.00401 0.00297 3.52423 R6 2.87967 0.00026 -0.00090 0.00062 -0.00172 2.87795 R7 2.06877 -0.00008 -0.00040 0.00098 0.00058 2.06935 R8 2.07040 0.00016 -0.00094 0.00059 -0.00034 2.07006 R9 2.92828 -0.00004 -0.01517 -0.00131 -0.01692 2.91136 R10 2.90724 0.00031 -0.00283 0.00075 -0.00111 2.90613 R11 2.71652 -0.00026 0.00890 -0.00568 0.00154 2.71806 R12 2.94439 -0.00067 -0.00497 -0.00506 -0.01119 2.93320 R13 2.06515 0.00036 0.00072 0.00044 0.00115 2.06630 R14 2.07315 0.00012 0.00157 0.00108 0.00265 2.07580 R15 2.93350 0.00006 0.01220 0.00641 0.01832 2.95181 R16 2.07051 0.00032 -0.00158 -0.00066 -0.00224 2.06827 R17 2.06874 0.00003 0.00001 0.00001 0.00002 2.06877 R18 2.90012 0.00015 0.00795 0.00123 0.01011 2.91023 R19 2.06978 0.00008 -0.00054 0.00003 -0.00051 2.06928 R20 2.06938 0.00004 -0.00136 -0.00066 -0.00202 2.06737 R21 2.07871 -0.00016 -0.00047 -0.00081 -0.00128 2.07743 R22 2.06990 0.00016 -0.00022 0.00038 0.00016 2.07006 R23 2.65312 -0.00044 -0.00117 0.00184 0.00066 2.65377 R24 2.66265 0.00027 -0.00068 0.00068 -0.00002 2.66264 R25 2.64313 0.00026 -0.00100 0.00065 -0.00034 2.64279 R26 2.04982 0.00021 0.00038 -0.00016 0.00023 2.05005 R27 2.63339 -0.00027 -0.00086 0.00124 0.00039 2.63378 R28 2.05477 0.00008 -0.00008 0.00017 0.00010 2.05487 R29 2.63880 0.00021 -0.00081 0.00066 -0.00014 2.63866 R30 2.05386 0.00006 -0.00010 0.00020 0.00010 2.05396 R31 2.63589 -0.00016 -0.00084 0.00134 0.00050 2.63639 R32 2.05480 0.00007 -0.00013 0.00024 0.00010 2.05490 R33 2.05657 -0.00005 -0.00071 0.00090 0.00019 2.05675 R34 2.65560 0.00003 -0.00146 0.00168 0.00020 2.65580 R35 2.65672 -0.00018 -0.00061 0.00073 0.00010 2.65682 R36 2.63866 -0.00025 -0.00095 0.00083 -0.00012 2.63853 R37 2.04611 0.00005 0.00090 -0.00058 0.00032 2.04643 R38 2.63489 0.00028 -0.00085 0.00099 0.00016 2.63506 R39 2.05378 0.00007 -0.00006 0.00013 0.00008 2.05386 R40 2.63645 -0.00008 -0.00104 0.00116 0.00014 2.63658 R41 2.05401 0.00004 -0.00007 0.00009 0.00002 2.05403 R42 2.63588 0.00016 -0.00062 0.00095 0.00033 2.63621 R43 2.05383 0.00007 -0.00006 0.00013 0.00007 2.05390 R44 2.04480 0.00030 -0.00013 0.00052 0.00039 2.04519 R45 2.65247 -0.00024 -0.00190 0.00186 -0.00004 2.65243 R46 2.64753 -0.00055 -0.00169 0.00278 0.00108 2.64861 R47 2.63416 0.00040 -0.00047 0.00047 -0.00000 2.63415 R48 2.05237 -0.00009 0.00066 -0.00080 -0.00014 2.05222 R49 2.63966 -0.00029 -0.00066 0.00075 0.00009 2.63975 R50 2.05375 0.00005 -0.00002 0.00007 0.00005 2.05380 R51 2.63498 0.00025 0.00015 -0.00019 -0.00003 2.63495 R52 2.05382 0.00005 -0.00005 0.00012 0.00008 2.05390 R53 2.63981 -0.00022 -0.00127 0.00149 0.00022 2.64003 R54 2.05383 0.00006 -0.00003 0.00016 0.00013 2.05396 R55 2.04634 -0.00010 0.00084 -0.00131 -0.00047 2.04587 A1 1.27916 0.00017 0.00660 -0.00233 0.00208 1.28123 A2 1.58347 0.00040 0.00055 -0.00136 -0.00296 1.58051 A3 2.07458 -0.00009 -0.04134 0.03514 -0.00682 2.06776 A4 2.30011 -0.00016 0.05247 -0.04842 0.00541 2.30552 A5 2.83080 0.00063 -0.01608 0.01059 -0.00474 2.82607 A6 1.66024 -0.00042 0.02044 -0.01522 0.00419 1.66444 A7 1.55350 0.00024 -0.00320 0.00300 -0.00078 1.55272 A8 1.73779 -0.00009 0.00724 -0.00386 0.00255 1.74034 A9 1.67970 -0.00051 -0.01430 0.00764 -0.00353 1.67617 A10 1.86545 0.00029 -0.00841 0.01190 0.00291 1.86836 A11 1.60398 -0.00033 -0.00878 0.00472 -0.00223 1.60175 A12 1.96591 0.00018 -0.00449 0.00652 0.00185 1.96776 A13 1.94114 -0.00006 0.01443 -0.01464 -0.00080 1.94034 A14 2.04266 0.00004 -0.00259 0.00604 0.00216 2.04481 A15 2.01446 0.00025 -0.00114 -0.00095 -0.00118 2.01327 A16 1.88345 -0.00009 0.00175 -0.00193 -0.00002 1.88343 A17 2.04405 0.00000 0.01038 -0.00701 0.00507 2.04912 A18 2.05829 0.00020 0.00442 -0.00063 0.00583 2.06411 A19 1.69860 0.00012 0.00167 0.00122 0.00144 1.70005 A20 1.77977 -0.00004 -0.01190 -0.00060 -0.01591 1.76386 A21 1.96155 -0.00017 -0.00120 0.00112 0.00022 1.96177 A22 1.92756 -0.00014 -0.00306 0.00705 0.00508 1.93265 A23 1.84344 0.00032 -0.01095 -0.00279 -0.02238 1.82106 A24 1.93881 -0.00006 0.02071 0.00068 0.02465 1.96347 A25 1.90838 -0.00005 -0.01968 0.00190 -0.01606 1.89232 A26 1.98020 -0.00018 0.01189 -0.00641 0.00829 1.98849 A27 1.92446 -0.00019 -0.00646 0.00507 0.00026 1.92472 A28 1.86852 0.00015 0.00331 0.00184 0.00390 1.87242 A29 1.84113 0.00003 0.00239 0.00394 -0.00222 1.83891 A30 1.92385 0.00001 0.00948 -0.00060 0.01128 1.93513 A31 1.96241 -0.00021 -0.01426 -0.00434 -0.01632 1.94609 A32 1.93170 -0.00005 0.01792 0.00386 0.02460 1.95630 A33 1.94712 0.00004 -0.01770 -0.00062 -0.01632 1.93080 A34 1.85904 0.00017 0.00279 -0.00210 -0.00055 1.85850 A35 1.81135 0.00010 0.01749 0.00642 0.01803 1.82938 A36 1.97113 0.00004 -0.00212 0.00020 0.00045 1.97158 A37 1.92031 -0.00020 -0.00433 -0.00104 -0.00438 1.91592 A38 1.98235 0.00006 -0.01007 -0.00470 -0.01299 1.96936 A39 1.89586 -0.00013 0.00121 0.00461 0.00748 1.90334 A40 1.88138 0.00010 -0.00184 -0.00491 -0.00776 1.87362 A41 1.78785 -0.00002 0.00663 0.00457 0.00774 1.79559 A42 1.91086 -0.00012 -0.00344 -0.00281 -0.00578 1.90509 A43 1.96316 0.00013 0.00103 -0.00044 0.00219 1.96535 A44 1.92918 -0.00019 0.00114 0.00227 0.00368 1.93286 A45 1.99030 0.00017 -0.00475 -0.00186 -0.00497 1.98533 A46 1.88127 0.00002 -0.00047 -0.00155 -0.00259 1.87868 A47 1.69516 0.00005 0.00144 -0.00410 -0.00066 1.69449 A48 2.14985 -0.00039 -0.00354 0.00045 -0.00297 2.14688 A49 2.07246 0.00047 0.00234 -0.00150 0.00100 2.07347 A50 2.03994 -0.00006 0.00077 -0.00108 -0.00024 2.03969 A51 2.12175 0.00013 -0.00043 0.00061 0.00016 2.12191 A52 2.09364 0.00001 0.00012 -0.00023 -0.00010 2.09354 A53 2.06779 -0.00014 0.00030 -0.00038 -0.00006 2.06773 A54 2.10143 -0.00003 0.00006 -0.00002 0.00003 2.10146 A55 2.08631 -0.00002 -0.00042 0.00050 0.00007 2.08639 A56 2.09544 0.00005 0.00037 -0.00047 -0.00010 2.09533 A57 2.07993 -0.00006 0.00015 -0.00020 -0.00004 2.07990 A58 2.10238 0.00002 -0.00012 -0.00012 -0.00025 2.10213 A59 2.10086 0.00005 -0.00003 0.00033 0.00029 2.10116 A60 2.09527 0.00006 0.00006 -0.00003 0.00003 2.09530 A61 2.09747 -0.00003 0.00012 -0.00016 -0.00003 2.09743 A62 2.09045 -0.00003 -0.00019 0.00019 0.00000 2.09045 A63 2.12762 -0.00004 -0.00062 0.00072 0.00006 2.12768 A64 2.09037 -0.00000 0.00120 -0.00155 -0.00034 2.09003 A65 2.06505 0.00004 -0.00056 0.00082 0.00027 2.06532 A66 2.13799 0.00030 0.00221 -0.00559 -0.00320 2.13480 A67 2.08092 -0.00056 -0.00163 0.00520 0.00374 2.08466 A68 2.06072 0.00026 -0.00043 -0.00012 -0.00045 2.06026 A69 2.11029 -0.00011 0.00015 0.00044 0.00054 2.11084 A70 2.10235 -0.00013 -0.00040 0.00006 -0.00033 2.10203 A71 2.07054 0.00024 0.00028 -0.00051 -0.00021 2.07032 A72 2.10041 -0.00002 0.00036 -0.00054 -0.00019 2.10022 A73 2.08410 0.00002 -0.00023 0.00007 -0.00016 2.08394 A74 2.09868 -0.00000 -0.00013 0.00047 0.00034 2.09902 A75 2.08333 0.00006 -0.00031 0.00020 -0.00010 2.08323 A76 2.09951 -0.00006 0.00004 0.00003 0.00007 2.09958 A77 2.10032 -0.00001 0.00028 -0.00024 0.00003 2.10035 A78 2.10120 -0.00006 -0.00016 0.00024 0.00008 2.10129 A79 2.09673 0.00006 0.00008 -0.00009 -0.00002 2.09671 A80 2.08522 -0.00000 0.00007 -0.00014 -0.00007 2.08515 A81 2.11010 -0.00013 0.00038 -0.00024 0.00009 2.11019 A82 2.06640 0.00008 0.00250 -0.00125 0.00125 2.06764 A83 2.10644 0.00005 -0.00287 0.00147 -0.00140 2.10504 A84 2.08689 -0.00098 0.00066 0.00076 0.00145 2.08835 A85 2.12583 0.00061 -0.00211 0.00168 -0.00040 2.12543 A86 2.07037 0.00038 0.00138 -0.00247 -0.00107 2.06930 A87 2.10777 -0.00019 -0.00028 0.00105 0.00077 2.10853 A88 2.09359 0.00013 -0.00024 0.00017 -0.00006 2.09353 A89 2.08180 0.00006 0.00054 -0.00125 -0.00070 2.08110 A90 2.09661 -0.00012 -0.00057 0.00063 0.00006 2.09667 A91 2.08834 0.00010 -0.00016 0.00006 -0.00010 2.08824 A92 2.09823 0.00002 0.00072 -0.00068 0.00004 2.09827 A93 2.08724 0.00000 0.00019 -0.00047 -0.00028 2.08696 A94 2.09623 0.00010 0.00006 -0.00009 -0.00004 2.09620 A95 2.09970 -0.00010 -0.00024 0.00056 0.00032 2.10002 A96 2.09887 0.00007 -0.00001 0.00013 0.00012 2.09900 A97 2.09856 -0.00018 0.00038 -0.00041 -0.00003 2.09853 A98 2.08565 0.00012 -0.00036 0.00027 -0.00009 2.08555 A99 2.10512 -0.00014 -0.00069 0.00108 0.00039 2.10551 A100 2.08555 0.00006 -0.00137 -0.00009 -0.00146 2.08409 A101 2.09213 0.00008 0.00217 -0.00112 0.00106 2.09319 D1 -0.06967 0.00007 0.00533 -0.00260 0.00351 -0.06616 D2 -2.17171 0.00014 0.01365 -0.01358 0.00170 -2.17001 D3 1.99451 0.00018 0.00435 -0.00510 0.00099 1.99550 D4 -3.07218 -0.00019 0.05050 -0.03461 0.01235 -3.05983 D5 1.10896 -0.00012 0.05882 -0.04559 0.01054 1.11950 D6 -1.00801 -0.00009 0.04953 -0.03710 0.00983 -0.99817 D7 1.44211 -0.00030 0.04614 -0.03375 0.01191 1.45402 D8 -0.65993 -0.00023 0.05446 -0.04473 0.01009 -0.64984 D9 -2.77690 -0.00019 0.04516 -0.03624 0.00939 -2.76751 D10 -1.34363 -0.00055 0.04019 -0.03304 0.00570 -1.33793 D11 2.83752 -0.00047 0.04851 -0.04402 0.00389 2.84140 D12 0.72055 -0.00044 0.03922 -0.03553 0.00318 0.72373 D13 0.07440 -0.00006 -0.00592 0.00290 -0.00383 0.07057 D14 0.54486 -0.00004 0.11561 -0.09660 0.02057 0.56544 D15 -1.99605 -0.00008 0.04372 -0.03846 0.00463 -1.99142 D16 2.42204 -0.00040 0.05289 -0.05053 0.00175 2.42379 D17 1.86148 0.00008 0.01685 -0.04721 -0.02903 1.83245 D18 -1.05463 -0.00008 0.01687 -0.03580 -0.01759 -1.07222 D19 1.41233 0.00003 -0.09812 0.04744 -0.05244 1.35989 D20 -1.50377 -0.00013 -0.09809 0.05886 -0.04101 -1.54478 D21 -2.33684 0.00006 -0.02461 -0.01207 -0.03630 -2.37314 D22 1.03023 -0.00009 -0.02458 -0.00065 -0.02487 1.00537 D23 -0.44591 0.00024 -0.03485 0.00115 -0.03364 -0.47955 D24 2.92116 0.00008 -0.03482 0.01256 -0.02220 2.89896 D25 1.90237 0.00023 -0.00893 0.04146 0.03160 1.93397 D26 -1.33161 0.00020 -0.00126 0.03495 0.03278 -1.29883 D27 -3.09401 0.00020 0.00909 0.02808 0.03667 -3.05734 D28 -0.04481 0.00017 0.01675 0.02157 0.03786 -0.00695 D29 0.22377 -0.00016 -0.00425 0.03720 0.03515 0.25892 D30 -3.01021 -0.00019 0.00341 0.03070 0.03633 -2.97388 D31 -1.51414 0.00035 0.01054 0.02769 0.03741 -1.47673 D32 1.53506 0.00032 0.01820 0.02119 0.03859 1.57365 D33 -2.69950 0.00020 0.02491 0.00308 0.02900 -2.67050 D34 0.45667 0.00022 0.02384 0.00511 0.02998 0.48665 D35 2.42563 -0.00034 0.04667 -0.01646 0.02909 2.45472 D36 -0.70139 -0.00032 0.04560 -0.01443 0.03007 -0.67132 D37 -1.01365 0.00024 0.02517 -0.00213 0.02288 -0.99076 D38 2.14252 0.00026 0.02410 -0.00011 0.02386 2.16638 D39 0.76660 0.00003 0.02627 -0.00158 0.02491 0.79152 D40 -2.36041 0.00005 0.02520 0.00045 0.02589 -2.33452 D41 -2.00530 0.00003 -0.01163 0.00474 -0.00796 -2.01325 D42 2.14225 -0.00009 -0.00820 0.01289 0.00518 2.14743 D43 0.08592 -0.00009 -0.00739 0.00381 -0.00447 0.08145 D44 0.03150 0.00006 -0.02275 0.01685 -0.00649 0.02500 D45 -2.10414 -0.00007 -0.01931 0.02500 0.00665 -2.09750 D46 2.12271 -0.00006 -0.01851 0.01592 -0.00300 2.11971 D47 2.27725 0.00022 -0.02379 0.01908 -0.00556 2.27170 D48 0.14161 0.00009 -0.02036 0.02723 0.00758 0.14919 D49 -1.91471 0.00010 -0.01955 0.01815 -0.00207 -1.91678 D50 -2.82286 -0.00002 -0.13852 -0.02545 -0.16423 -2.98709 D51 1.30620 0.00003 -0.15809 -0.01620 -0.17416 1.13204 D52 -0.75224 -0.00009 -0.16243 -0.02006 -0.18360 -0.93584 D53 -0.54902 0.00022 -0.13547 -0.03178 -0.16642 -0.71544 D54 -2.70313 0.00026 -0.15504 -0.02253 -0.17635 -2.87949 D55 1.52161 0.00015 -0.15938 -0.02639 -0.18579 1.33582 D56 1.51502 -0.00005 -0.14650 -0.02332 -0.16954 1.34548 D57 -0.63910 -0.00001 -0.16607 -0.01407 -0.17947 -0.81857 D58 -2.69754 -0.00012 -0.17040 -0.01792 -0.18891 -2.88645 D59 3.05051 -0.00038 0.03036 -0.01204 0.01738 3.06789 D60 1.00280 -0.00010 0.02719 -0.01577 0.01172 1.01452 D61 -1.08829 -0.00013 0.02937 -0.01161 0.01749 -1.07080 D62 0.78549 -0.00049 0.02360 -0.00168 0.02021 0.80571 D63 -1.26221 -0.00021 0.02043 -0.00541 0.01455 -1.24766 D64 2.92989 -0.00023 0.02261 -0.00125 0.02032 2.95021 D65 -1.30264 -0.00021 0.03289 -0.00587 0.02639 -1.27625 D66 2.93284 0.00007 0.02972 -0.00960 0.02073 2.95357 D67 0.84175 0.00005 0.03191 -0.00544 0.02650 0.86825 D68 -0.08918 0.00007 0.00656 -0.00317 0.00447 -0.08471 D69 2.06390 0.00007 0.01906 -0.01014 0.01129 2.07520 D70 -2.24461 -0.00016 0.00193 -0.00594 -0.00504 -2.24965 D71 0.11035 0.00001 0.19348 0.05291 0.24531 0.35566 D72 2.19626 -0.00002 0.22125 0.05947 0.27953 2.47579 D73 -2.01555 0.00007 0.22196 0.05361 0.27578 -1.73977 D74 2.23802 0.00006 0.21876 0.04799 0.26548 2.50351 D75 -1.95925 0.00002 0.24653 0.05455 0.29971 -1.65954 D76 0.11213 0.00011 0.24724 0.04870 0.29595 0.40808 D77 -1.94954 -0.00001 0.22656 0.04964 0.27639 -1.67315 D78 0.13637 -0.00005 0.25432 0.05620 0.31061 0.44698 D79 2.20775 0.00004 0.25503 0.05034 0.30685 2.51460 D80 0.37385 -0.00019 -0.17822 -0.05391 -0.23197 0.14188 D81 2.52829 -0.00003 -0.18009 -0.05528 -0.23556 2.29273 D82 -1.65188 -0.00000 -0.18689 -0.06214 -0.24821 -1.90009 D83 -1.70685 -0.00020 -0.20054 -0.05755 -0.25758 -1.96443 D84 0.44759 -0.00003 -0.20241 -0.05891 -0.26117 0.18641 D85 2.55060 -0.00001 -0.20921 -0.06578 -0.27382 2.27678 D86 2.50960 -0.00040 -0.20439 -0.05703 -0.26224 2.24737 D87 -1.61915 -0.00024 -0.20627 -0.05840 -0.26583 -1.88497 D88 0.48387 -0.00022 -0.21307 -0.06527 -0.27847 0.20540 D89 -0.72199 0.00041 0.09781 0.03574 0.13477 -0.58722 D90 1.31260 0.00018 0.09786 0.03591 0.13384 1.44644 D91 -2.84795 0.00018 0.09472 0.03426 0.12967 -2.71828 D92 -2.86906 0.00026 0.09445 0.03385 0.12957 -2.73949 D93 -0.83448 0.00003 0.09450 0.03401 0.12864 -0.70584 D94 1.28816 0.00003 0.09136 0.03236 0.12447 1.41263 D95 1.32090 0.00018 0.10236 0.03985 0.14247 1.46337 D96 -2.92770 -0.00005 0.10241 0.04001 0.14154 -2.78616 D97 -0.80507 -0.00005 0.09926 0.03837 0.13737 -0.66770 D98 -2.94289 -0.00017 -0.00030 0.01046 0.01027 -2.93263 D99 0.19591 -0.00013 -0.00081 0.01202 0.01129 0.20721 D100 -0.02289 0.00005 0.00003 -0.00081 -0.00080 -0.02369 D101 3.11592 0.00009 -0.00048 0.00074 0.00022 3.11614 D102 2.96301 0.00004 -0.00064 -0.01027 -0.01082 2.95219 D103 -0.19671 0.00005 -0.00050 -0.01087 -0.01130 -0.20801 D104 0.03279 -0.00006 0.00005 0.00023 0.00028 0.03307 D105 -3.12693 -0.00005 0.00019 -0.00037 -0.00019 -3.12713 D106 0.00171 -0.00000 -0.00007 0.00104 0.00099 0.00270 D107 -3.14110 0.00003 0.00050 -0.00010 0.00041 -3.14070 D108 -3.13714 -0.00004 0.00044 -0.00050 -0.00002 -3.13716 D109 0.00324 -0.00001 0.00101 -0.00163 -0.00061 0.00263 D110 0.01077 -0.00003 0.00002 -0.00063 -0.00061 0.01016 D111 -3.13476 -0.00005 0.00022 -0.00015 0.00006 -3.13471 D112 -3.12960 -0.00006 -0.00055 0.00052 -0.00003 -3.12962 D113 0.00806 -0.00008 -0.00035 0.00099 0.00064 0.00870 D114 -0.00114 0.00001 0.00006 0.00005 0.00010 -0.00104 D115 3.13731 0.00000 0.00062 -0.00053 0.00011 3.13741 D116 -3.13880 0.00004 -0.00013 -0.00042 -0.00057 -3.13936 D117 -0.00035 0.00003 0.00043 -0.00100 -0.00056 -0.00091 D118 -0.02140 0.00004 -0.00009 0.00013 0.00005 -0.02134 D119 3.13807 0.00002 -0.00026 0.00075 0.00053 3.13860 D120 3.12333 0.00004 -0.00065 0.00070 0.00005 3.12338 D121 -0.00039 0.00003 -0.00082 0.00132 0.00053 0.00014 D122 3.07319 -0.00004 0.00957 -0.00898 0.00065 3.07383 D123 -0.06816 0.00002 0.00790 -0.00878 -0.00084 -0.06900 D124 0.02297 0.00002 0.00208 -0.00282 -0.00073 0.02223 D125 -3.11838 0.00009 0.00041 -0.00262 -0.00222 -3.12060 D126 -3.07931 -0.00001 -0.00736 0.00483 -0.00243 -3.08174 D127 0.03870 0.00004 -0.00902 0.00361 -0.00534 0.03337 D128 -0.02601 -0.00003 0.00026 -0.00170 -0.00146 -0.02747 D129 3.09200 0.00003 -0.00140 -0.00291 -0.00436 3.08763 D130 -0.00425 0.00000 -0.00318 0.00543 0.00227 -0.00198 D131 3.13710 0.00005 -0.00313 0.00410 0.00098 3.13808 D132 3.13711 -0.00006 -0.00154 0.00524 0.00373 3.14083 D133 -0.00473 -0.00002 -0.00149 0.00392 0.00244 -0.00229 D134 -0.01199 -0.00001 0.00185 -0.00344 -0.00159 -0.01358 D135 3.13785 0.00001 0.00115 -0.00286 -0.00171 3.13614 D136 3.12985 -0.00006 0.00180 -0.00210 -0.00029 3.12956 D137 -0.00349 -0.00004 0.00110 -0.00152 -0.00041 -0.00391 D138 0.00896 0.00001 0.00047 -0.00106 -0.00059 0.00836 D139 -3.12434 -0.00001 0.00234 -0.00198 0.00037 -3.12397 D140 -3.14088 -0.00001 0.00117 -0.00164 -0.00047 -3.14135 D141 0.00900 -0.00003 0.00303 -0.00255 0.00049 0.00949 D142 0.01038 0.00001 -0.00154 0.00366 0.00215 0.01252 D143 -3.10709 -0.00005 0.00012 0.00494 0.00508 -3.10201 D144 -3.13946 0.00003 -0.00339 0.00457 0.00119 -3.13826 D145 0.02626 -0.00002 -0.00173 0.00585 0.00413 0.03039 D146 -3.12353 0.00009 0.00385 -0.00268 0.00123 -3.12230 D147 0.00994 0.00007 0.00821 -0.00697 0.00128 0.01122 D148 0.00395 0.00007 0.00490 -0.00461 0.00029 0.00424 D149 3.13742 0.00005 0.00926 -0.00890 0.00034 3.13776 D150 -3.13641 -0.00009 -0.00370 0.00273 -0.00090 -3.13731 D151 0.03472 -0.00008 -0.00792 0.00755 -0.00031 0.03441 D152 0.01962 -0.00005 -0.00465 0.00471 0.00005 0.01967 D153 -3.09243 -0.00005 -0.00886 0.00953 0.00064 -3.09179 D154 -0.02184 -0.00004 -0.00119 0.00057 -0.00060 -0.02244 D155 3.12372 -0.00006 -0.00014 0.00034 0.00020 3.12392 D156 3.12782 -0.00002 -0.00550 0.00482 -0.00066 3.12716 D157 -0.00981 -0.00004 -0.00444 0.00459 0.00015 -0.00966 D158 0.01608 -0.00001 -0.00285 0.00343 0.00057 0.01665 D159 -3.13161 -0.00002 -0.00048 0.00126 0.00077 -3.13084 D160 -3.12950 0.00001 -0.00391 0.00366 -0.00024 -3.12974 D161 0.00599 0.00000 -0.00153 0.00149 -0.00004 0.00595 D162 0.00737 0.00003 0.00310 -0.00334 -0.00024 0.00713 D163 3.13338 0.00001 0.00382 -0.00412 -0.00029 3.13309 D164 -3.12811 0.00004 0.00072 -0.00116 -0.00044 -3.12855 D165 -0.00210 0.00002 0.00145 -0.00194 -0.00049 -0.00259 D166 -0.02545 0.00001 0.00071 -0.00079 -0.00007 -0.02553 D167 3.08649 -0.00000 0.00489 -0.00562 -0.00071 3.08578 D168 3.13160 0.00003 -0.00001 -0.00001 -0.00003 3.13158 D169 -0.03964 0.00002 0.00417 -0.00484 -0.00066 -0.04030 Item Value Threshold Converged? Maximum Force 0.001039 0.000450 NO RMS Force 0.000200 0.000300 YES Maximum Displacement 0.871052 0.001800 NO RMS Displacement 0.088723 0.001200 NO Predicted change in Energy=-3.640379D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C24H25OP Framework group C1[X(C24H25OP)] Deg. of freedom 147 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 0.010375 0.017547 -0.205553 2 6 0 -0.835159 -0.038203 -1.896118 3 6 0 -2.205387 0.187677 -1.270968 4 6 0 -3.238065 -0.948722 -1.396282 5 6 0 -4.561036 -0.324946 -0.876740 6 6 0 -4.360457 1.220363 -0.985041 7 6 0 -3.033509 1.392767 -1.747389 8 1 0 -3.194439 1.313679 -2.831995 9 1 0 -2.534951 2.348927 -1.554623 10 1 0 -5.199759 1.726944 -1.472896 11 1 0 -4.256254 1.651063 0.015200 12 1 0 -5.414279 -0.671647 -1.468060 13 1 0 -4.762253 -0.616050 0.159230 14 1 0 -2.933255 -1.852009 -0.860766 15 1 0 -3.333858 -1.215237 -2.457613 16 8 0 -1.761852 0.378333 0.083927 17 1 0 -0.674456 -0.986959 -2.418777 18 1 0 -0.476698 0.768615 -2.544585 19 6 0 1.748842 -0.113778 -1.049659 20 6 0 2.623314 0.977988 -1.173966 21 6 0 3.753630 0.921048 -1.995522 22 6 0 4.040528 -0.233557 -2.721519 23 6 0 3.178695 -1.328163 -2.627762 24 6 0 2.047430 -1.259011 -1.814242 25 1 0 1.393346 -2.127484 -1.764108 26 1 0 3.384738 -2.235775 -3.190116 27 1 0 4.922297 -0.280746 -3.355259 28 1 0 4.408924 1.785896 -2.066538 29 1 0 2.427709 1.893705 -0.626173 30 6 0 0.042366 -1.537498 0.824641 31 6 0 1.227677 -2.251304 1.070877 32 6 0 1.232900 -3.366104 1.911538 33 6 0 0.055225 -3.790318 2.525955 34 6 0 -1.125458 -3.080338 2.305604 35 6 0 -1.131608 -1.962559 1.470970 36 1 0 -2.037140 -1.387754 1.326358 37 1 0 -2.047157 -3.390193 2.791154 38 1 0 0.058970 -4.661257 3.176267 39 1 0 2.163229 -3.901588 2.081844 40 1 0 2.158152 -1.945754 0.608724 41 6 0 0.448659 1.432870 0.927041 42 6 0 1.528863 1.303686 1.813933 43 6 0 1.863349 2.337525 2.687057 44 6 0 1.138763 3.531682 2.670124 45 6 0 0.067644 3.674271 1.788876 46 6 0 -0.284905 2.627138 0.933921 47 1 0 -1.148940 2.724045 0.288839 48 1 0 -0.508457 4.595791 1.772176 49 1 0 1.406278 4.341246 3.344173 50 1 0 2.693212 2.210918 3.377336 51 1 0 2.110427 0.386683 1.830096 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2123990 0.1726304 0.1579599 Standard basis: 6-31G(d) (6D, 7F) There are 444 symmetry adapted cartesian basis functions of A symmetry. There are 444 symmetry adapted basis functions of A symmetry. 444 basis functions, 852 primitive gaussians, 444 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2522.3179625111 Hartrees. NAtoms= 51 NActive= 51 NUniq= 51 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= 444 RedAO= T EigKep= 4.84D-04 NBF= 444 NBsUse= 444 1.00D-06 EigRej= -1.00D+00 NBFU= 444 Initial guess from the checkpoint file: "/scratch/webmo-5066/610391/Gau-1195.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999944 -0.007824 0.007078 -0.000183 Ang= -1.21 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1346.14286238 A.U. after 12 cycles NFock= 12 Conv=0.44D-08 -V/T= 2.0083 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 0.001486286 -0.001299143 -0.000676989 2 6 -0.000204652 0.000521920 0.000752100 3 6 -0.001701774 0.000713317 -0.000099142 4 6 0.001463629 -0.000705760 -0.000859062 5 6 -0.000752586 0.000383037 0.001148742 6 6 -0.000158006 -0.000408311 0.000602241 7 6 0.000757281 -0.000025319 -0.001224795 8 1 0.000158553 0.000080472 -0.000309371 9 1 0.000261112 -0.000069714 -0.000221178 10 1 -0.000320853 -0.000139124 0.000506240 11 1 0.000106011 -0.000115747 -0.000243894 12 1 0.000528671 0.000204676 0.000777625 13 1 -0.000711614 0.000418196 -0.000694473 14 1 0.000307666 -0.000553885 -0.000571187 15 1 0.000274075 -0.000549455 0.000044705 16 8 -0.000637626 -0.000941793 0.000560617 17 1 0.000033997 0.000213629 -0.000145566 18 1 0.000040977 0.000281051 -0.000216330 19 6 -0.000681351 0.000379265 0.000172774 20 6 0.000218939 -0.001049056 0.000108598 21 6 -0.000493167 0.000110543 0.000218654 22 6 0.000182649 0.000183708 -0.000401849 23 6 0.000359640 -0.000293506 -0.000033502 24 6 -0.000619232 -0.000095920 -0.000154728 25 1 0.000045091 0.000144804 -0.000001598 26 1 -0.000020733 -0.000017290 0.000024988 27 1 0.000023339 0.000064503 0.000117409 28 1 0.000008574 -0.000004325 -0.000121550 29 1 0.000168706 0.000114960 -0.000097622 30 6 0.000275002 0.000632559 0.000123007 31 6 -0.000259626 -0.000319308 -0.000256870 32 6 -0.000044945 0.000414235 0.000239946 33 6 0.000341145 -0.000036987 0.000224661 34 6 -0.000227356 -0.000113881 -0.000187439 35 6 0.000115911 0.000798726 0.000133713 36 1 0.000080416 0.000072570 0.000174010 37 1 0.000031287 -0.000015372 0.000051731 38 1 -0.000004658 -0.000001686 -0.000045364 39 1 0.000016762 -0.000033439 -0.000088317 40 1 0.000143048 0.000231182 0.000049623 41 6 0.000759218 0.001446661 0.000261756 42 6 -0.000836900 -0.000485760 0.000739714 43 6 0.000408513 0.000285987 -0.000182191 44 6 -0.000450828 -0.000163145 -0.000254217 45 6 -0.000176618 -0.000204368 0.000502891 46 6 -0.000487663 -0.000301526 -0.000263449 47 1 -0.000034291 0.000105564 -0.000008653 48 1 0.000030020 0.000044608 -0.000133596 49 1 0.000118086 -0.000000434 0.000042824 50 1 0.000054012 -0.000048481 -0.000059007 51 1 0.000025863 0.000146560 -0.000026633 ------------------------------------------------------------------- Cartesian Forces: Max 0.001701774 RMS 0.000465149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001739423 RMS 0.000295581 Search for a local minimum. Step number 44 out of a maximum of 306 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 43 44 DE= -6.90D-05 DEPred=-3.64D-04 R= 1.90D-01 Trust test= 1.90D-01 RLast= 1.34D+00 DXMaxT set to 1.52D+00 ITU= 0 1 1 1 -1 1 1 1 -1 1 -1 1 -1 1 1 1 -1 1 -1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00036 0.00051 0.00104 0.00550 0.00710 Eigenvalues --- 0.00930 0.01246 0.01580 0.01827 0.01926 Eigenvalues --- 0.02031 0.02128 0.02608 0.02719 0.02805 Eigenvalues --- 0.02834 0.02844 0.02852 0.02854 0.02854 Eigenvalues --- 0.02855 0.02856 0.02856 0.02856 0.02857 Eigenvalues --- 0.02857 0.02858 0.02858 0.02859 0.02861 Eigenvalues --- 0.02871 0.02880 0.02889 0.02901 0.02974 Eigenvalues --- 0.03076 0.03219 0.03709 0.04136 0.04340 Eigenvalues --- 0.04380 0.04722 0.04902 0.04989 0.05243 Eigenvalues --- 0.05383 0.05466 0.05664 0.05807 0.06309 Eigenvalues --- 0.06822 0.07047 0.07088 0.07264 0.07328 Eigenvalues --- 0.08764 0.09030 0.10416 0.11110 0.11593 Eigenvalues --- 0.12330 0.12779 0.14811 0.15868 0.15890 Eigenvalues --- 0.15991 0.15994 0.15998 0.16000 0.16000 Eigenvalues --- 0.16002 0.16009 0.16018 0.16054 0.16086 Eigenvalues --- 0.16129 0.16180 0.16305 0.18882 0.19465 Eigenvalues --- 0.19801 0.21177 0.21893 0.21975 0.22002 Eigenvalues --- 0.22009 0.22021 0.22076 0.22323 0.22704 Eigenvalues --- 0.23399 0.23736 0.24408 0.25720 0.26427 Eigenvalues --- 0.27622 0.27992 0.28171 0.28689 0.29267 Eigenvalues --- 0.29626 0.30503 0.31447 0.31954 0.31980 Eigenvalues --- 0.31985 0.32091 0.32127 0.32177 0.32260 Eigenvalues --- 0.32318 0.32340 0.32586 0.32974 0.33239 Eigenvalues --- 0.33243 0.33246 0.33250 0.33255 0.33259 Eigenvalues --- 0.33262 0.33271 0.33433 0.33630 0.33833 Eigenvalues --- 0.34049 0.34905 0.36380 0.41012 0.50400 Eigenvalues --- 0.50574 0.50610 0.51062 0.51195 0.51673 Eigenvalues --- 0.55718 0.55978 0.56111 0.56649 0.56713 Eigenvalues --- 0.56741 0.56770 0.56806 0.56808 0.56836 Eigenvalues --- 0.57116 0.57305 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-6.97889179D-04. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 7 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38044 -2.00000 2.70458 -0.07889 0.85459 RFO-DIIS coefs: 0.00000 -1.16302 0.30230 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01288644 RMS(Int)= 0.00079186 Iteration 2 RMS(Cart)= 0.00014253 RMS(Int)= 0.00078514 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00078514 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.57355 0.00003 -0.00038 -0.00011 0.00010 3.57366 R2 3.46122 -0.00027 -0.01093 0.00944 -0.00098 3.46024 R3 3.66043 0.00045 -0.00008 -0.00204 -0.00213 3.65830 R4 3.52549 -0.00174 -0.00079 0.00109 0.00030 3.52579 R5 3.52423 -0.00045 0.00024 0.00102 0.00126 3.52549 R6 2.87795 0.00044 0.00225 -0.00195 -0.00033 2.87762 R7 2.06935 -0.00018 -0.00063 0.00082 0.00019 2.06953 R8 2.07006 0.00025 -0.00068 0.00052 -0.00016 2.06990 R9 2.91136 0.00082 -0.00191 0.00288 0.00041 2.91177 R10 2.90613 0.00044 -0.00202 0.00073 -0.00078 2.90535 R11 2.71806 -0.00071 0.00656 -0.00622 -0.00043 2.71763 R12 2.93320 -0.00110 0.00349 -0.00485 -0.00225 2.93095 R13 2.06630 0.00048 -0.00025 0.00034 0.00009 2.06640 R14 2.07580 -0.00021 -0.00050 0.00025 -0.00025 2.07555 R15 2.95181 -0.00049 -0.00104 0.00227 0.00129 2.95310 R16 2.06827 0.00076 0.00003 0.00005 0.00008 2.06835 R17 2.06877 -0.00010 -0.00011 0.00000 -0.00010 2.06866 R18 2.91023 0.00012 0.00039 0.00014 0.00142 2.91165 R19 2.06928 0.00010 -0.00018 0.00012 -0.00006 2.06921 R20 2.06737 0.00027 0.00006 -0.00009 -0.00004 2.06733 R21 2.07743 -0.00029 0.00043 -0.00069 -0.00027 2.07716 R22 2.07006 0.00014 -0.00035 0.00030 -0.00005 2.07001 R23 2.65377 -0.00064 -0.00127 0.00191 0.00063 2.65440 R24 2.66264 0.00015 -0.00075 0.00019 -0.00057 2.66206 R25 2.64279 0.00027 -0.00068 0.00010 -0.00058 2.64220 R26 2.05005 0.00022 0.00026 -0.00042 -0.00015 2.04990 R27 2.63378 -0.00034 -0.00089 0.00123 0.00035 2.63413 R28 2.05487 0.00005 -0.00021 0.00011 -0.00010 2.05477 R29 2.63866 0.00020 -0.00072 0.00027 -0.00044 2.63822 R30 2.05396 0.00002 -0.00022 0.00016 -0.00007 2.05389 R31 2.63639 -0.00030 -0.00099 0.00127 0.00028 2.63667 R32 2.05490 0.00003 -0.00026 0.00017 -0.00009 2.05481 R33 2.05675 -0.00013 -0.00049 0.00040 -0.00008 2.05667 R34 2.65580 -0.00012 -0.00100 0.00058 -0.00043 2.65537 R35 2.65682 -0.00061 -0.00057 0.00031 -0.00028 2.65654 R36 2.63853 -0.00033 -0.00073 0.00088 0.00015 2.63868 R37 2.04643 0.00009 0.00037 -0.00017 0.00020 2.04664 R38 2.63506 0.00030 -0.00098 0.00078 -0.00019 2.63487 R39 2.05386 0.00003 -0.00021 0.00013 -0.00008 2.05378 R40 2.63658 -0.00014 -0.00111 0.00125 0.00016 2.63674 R41 2.05403 0.00002 -0.00012 0.00006 -0.00006 2.05398 R42 2.63621 0.00004 -0.00087 0.00057 -0.00031 2.63590 R43 2.05390 0.00004 -0.00019 0.00011 -0.00008 2.05382 R44 2.04519 0.00016 -0.00101 0.00087 -0.00014 2.04505 R45 2.65243 -0.00018 -0.00136 0.00131 -0.00005 2.65237 R46 2.64861 -0.00080 -0.00212 0.00262 0.00049 2.64911 R47 2.63415 0.00031 -0.00095 0.00053 -0.00042 2.63373 R48 2.05222 -0.00008 0.00077 -0.00069 0.00009 2.05231 R49 2.63975 -0.00033 -0.00034 0.00056 0.00022 2.63998 R50 2.05380 0.00004 -0.00017 0.00012 -0.00005 2.05375 R51 2.63495 0.00021 -0.00013 -0.00012 -0.00025 2.63470 R52 2.05390 0.00002 -0.00017 0.00012 -0.00005 2.05385 R53 2.64003 -0.00028 -0.00106 0.00115 0.00009 2.64012 R54 2.05396 0.00003 -0.00026 0.00019 -0.00008 2.05388 R55 2.04587 -0.00002 0.00100 -0.00082 0.00018 2.04604 A1 1.28123 0.00010 0.00550 -0.00500 -0.00067 1.28057 A2 1.58051 0.00064 0.00148 -0.00160 -0.00095 1.57956 A3 2.06776 -0.00009 -0.01681 0.01142 -0.00594 2.06182 A4 2.30552 -0.00011 0.02273 -0.01590 0.00774 2.31325 A5 2.82607 0.00086 -0.00158 -0.00201 -0.00405 2.82202 A6 1.66444 -0.00044 0.00732 -0.00293 0.00394 1.66838 A7 1.55272 0.00030 0.00220 -0.00494 -0.00292 1.54979 A8 1.74034 -0.00030 0.00014 0.00097 0.00060 1.74094 A9 1.67617 -0.00056 -0.01027 0.01127 0.00272 1.67889 A10 1.86836 0.00023 -0.00320 0.00103 -0.00242 1.86594 A11 1.60175 -0.00037 -0.00452 0.00407 0.00069 1.60244 A12 1.96776 0.00012 -0.00982 0.00844 -0.00151 1.96625 A13 1.94034 -0.00001 0.01439 -0.01194 0.00227 1.94261 A14 2.04481 -0.00008 -0.00333 0.00329 -0.00078 2.04403 A15 2.01327 0.00039 0.00206 -0.00302 -0.00011 2.01316 A16 1.88343 -0.00007 0.00062 -0.00083 -0.00028 1.88315 A17 2.04912 0.00038 0.00543 -0.00350 0.00317 2.05229 A18 2.06411 0.00019 0.00022 -0.00293 -0.00116 2.06295 A19 1.70005 0.00018 0.00142 -0.00143 -0.00098 1.69906 A20 1.76386 -0.00020 -0.00213 0.00525 0.00044 1.76429 A21 1.96177 -0.00040 -0.00022 -0.00223 -0.00216 1.95962 A22 1.93265 -0.00022 -0.00515 0.00479 0.00038 1.93303 A23 1.82106 0.00040 0.00311 0.00078 -0.00260 1.81846 A24 1.96347 0.00001 0.00366 -0.00435 0.00183 1.96530 A25 1.89232 0.00011 -0.00697 0.00667 0.00074 1.89305 A26 1.98849 -0.00012 0.00651 -0.00932 -0.00076 1.98773 A27 1.92472 -0.00060 -0.00658 0.00592 0.00035 1.92507 A28 1.87242 0.00020 0.00007 0.00122 0.00047 1.87290 A29 1.83891 0.00026 0.00243 0.00397 0.00067 1.83958 A30 1.93513 0.00023 0.00173 -0.00008 0.00334 1.93847 A31 1.94609 -0.00052 -0.00125 -0.00445 -0.00438 1.94171 A32 1.95630 -0.00016 0.00073 -0.00048 0.00221 1.95851 A33 1.93080 -0.00022 -0.00562 0.00202 -0.00244 1.92836 A34 1.85850 0.00038 0.00228 -0.00106 0.00048 1.85898 A35 1.82938 0.00023 0.00286 0.00157 0.00101 1.83039 A36 1.97158 -0.00020 -0.00207 -0.00010 -0.00064 1.97094 A37 1.91592 -0.00017 -0.00075 0.00080 0.00052 1.91644 A38 1.96936 0.00008 0.00027 -0.00409 -0.00287 1.96649 A39 1.90334 -0.00017 -0.00433 0.00601 0.00275 1.90610 A40 1.87362 0.00021 0.00372 -0.00368 -0.00055 1.87306 A41 1.79559 0.00006 -0.00140 0.00621 0.00254 1.79813 A42 1.90509 -0.00007 0.00111 -0.00250 -0.00120 1.90389 A43 1.96535 0.00013 0.00096 -0.00176 0.00040 1.96575 A44 1.93286 -0.00035 -0.00105 0.00003 -0.00082 1.93204 A45 1.98533 0.00019 -0.00083 -0.00032 -0.00013 1.98520 A46 1.87868 0.00003 0.00114 -0.00156 -0.00078 1.87790 A47 1.69449 0.00009 -0.00195 0.00207 0.00124 1.69573 A48 2.14688 -0.00060 -0.00182 0.00028 -0.00146 2.14541 A49 2.07347 0.00059 0.00069 -0.00021 0.00061 2.07408 A50 2.03969 0.00006 0.00069 -0.00056 0.00017 2.03987 A51 2.12191 0.00008 -0.00040 0.00018 -0.00023 2.12168 A52 2.09354 0.00000 -0.00019 -0.00009 -0.00026 2.09328 A53 2.06773 -0.00008 0.00057 -0.00010 0.00049 2.06822 A54 2.10146 -0.00005 -0.00005 0.00009 0.00004 2.10150 A55 2.08639 -0.00002 -0.00022 0.00035 0.00013 2.08652 A56 2.09533 0.00007 0.00027 -0.00044 -0.00017 2.09517 A57 2.07990 -0.00006 0.00021 -0.00010 0.00012 2.08001 A58 2.10213 0.00003 0.00011 -0.00020 -0.00010 2.10203 A59 2.10116 0.00002 -0.00031 0.00030 -0.00002 2.10114 A60 2.09530 0.00006 -0.00004 -0.00004 -0.00007 2.09523 A61 2.09743 -0.00002 0.00010 0.00003 0.00012 2.09756 A62 2.09045 -0.00004 -0.00006 0.00000 -0.00005 2.09040 A63 2.12768 -0.00008 -0.00042 0.00040 -0.00005 2.12763 A64 2.09003 0.00003 0.00110 -0.00094 0.00017 2.09020 A65 2.06532 0.00006 -0.00067 0.00055 -0.00011 2.06522 A66 2.13480 0.00043 0.00254 -0.00330 -0.00060 2.13420 A67 2.08466 -0.00099 -0.00214 0.00242 0.00043 2.08509 A68 2.06026 0.00056 -0.00070 0.00106 0.00045 2.06071 A69 2.11084 -0.00028 0.00008 -0.00031 -0.00027 2.11056 A70 2.10203 -0.00012 0.00032 0.00014 0.00046 2.10249 A71 2.07032 0.00040 -0.00037 0.00018 -0.00019 2.07013 A72 2.10022 -0.00008 0.00046 -0.00050 -0.00004 2.10018 A73 2.08394 0.00008 -0.00013 0.00007 -0.00007 2.08387 A74 2.09902 -0.00000 -0.00032 0.00043 0.00011 2.09913 A75 2.08323 0.00012 -0.00040 0.00049 0.00011 2.08335 A76 2.09958 -0.00008 0.00014 -0.00004 0.00008 2.09966 A77 2.10035 -0.00004 0.00027 -0.00045 -0.00019 2.10015 A78 2.10129 -0.00009 -0.00003 -0.00008 -0.00011 2.10118 A79 2.09671 0.00008 0.00001 -0.00006 -0.00005 2.09665 A80 2.08515 0.00001 0.00001 0.00015 0.00016 2.08532 A81 2.11019 -0.00022 0.00059 -0.00065 -0.00011 2.11008 A82 2.06764 0.00004 0.00030 -0.00021 0.00008 2.06772 A83 2.10504 0.00018 -0.00085 0.00088 0.00002 2.10507 A84 2.08835 -0.00127 -0.00063 0.00360 0.00300 2.09135 A85 2.12543 0.00080 -0.00159 -0.00095 -0.00251 2.12292 A86 2.06930 0.00047 0.00214 -0.00263 -0.00048 2.06882 A87 2.10853 -0.00023 -0.00091 0.00115 0.00023 2.10876 A88 2.09353 0.00017 -0.00041 0.00015 -0.00025 2.09327 A89 2.08110 0.00006 0.00133 -0.00131 0.00003 2.08112 A90 2.09667 -0.00016 -0.00051 0.00069 0.00019 2.09685 A91 2.08824 0.00012 -0.00018 -0.00000 -0.00018 2.08805 A92 2.09827 0.00003 0.00069 -0.00069 -0.00001 2.09827 A93 2.08696 0.00003 0.00054 -0.00065 -0.00010 2.08686 A94 2.09620 0.00010 -0.00031 -0.00007 -0.00038 2.09582 A95 2.10002 -0.00013 -0.00022 0.00071 0.00048 2.10050 A96 2.09900 0.00008 -0.00019 0.00007 -0.00012 2.09888 A97 2.09853 -0.00018 0.00085 -0.00026 0.00059 2.09912 A98 2.08555 0.00010 -0.00065 0.00019 -0.00046 2.08509 A99 2.10551 -0.00019 -0.00105 0.00135 0.00029 2.10580 A100 2.08409 0.00012 -0.00014 -0.00026 -0.00040 2.08370 A101 2.09319 0.00007 0.00129 -0.00119 0.00011 2.09329 D1 -0.06616 0.00002 0.00274 -0.00163 0.00163 -0.06454 D2 -2.17001 0.00026 0.01119 -0.00976 0.00258 -2.16743 D3 1.99550 0.00028 0.00727 -0.00599 0.00237 1.99787 D4 -3.05983 -0.00041 0.01983 -0.01003 0.00730 -3.05254 D5 1.11950 -0.00017 0.02829 -0.01816 0.00826 1.12775 D6 -0.99817 -0.00015 0.02437 -0.01439 0.00804 -0.99013 D7 1.45402 -0.00041 0.01988 -0.01161 0.00784 1.46185 D8 -0.64984 -0.00017 0.02833 -0.01974 0.00879 -0.64104 D9 -2.76751 -0.00016 0.02441 -0.01597 0.00858 -2.75892 D10 -1.33793 -0.00059 0.01059 0.00145 0.01128 -1.32665 D11 2.84140 -0.00036 0.01904 -0.00669 0.01223 2.85364 D12 0.72373 -0.00034 0.01512 -0.00291 0.01202 0.73575 D13 0.07057 0.00001 -0.00306 0.00186 -0.00172 0.06884 D14 0.56544 -0.00014 0.04291 -0.03187 0.01201 0.57745 D15 -1.99142 -0.00003 0.01720 -0.01117 0.00558 -1.98584 D16 2.42379 -0.00028 0.02066 -0.01172 0.00825 2.43204 D17 1.83245 0.00011 0.00409 -0.00491 0.00005 1.83250 D18 -1.07222 -0.00012 0.00495 -0.00239 0.00341 -1.06881 D19 1.35989 0.00023 -0.03956 0.02781 -0.01285 1.34704 D20 -1.54478 -0.00001 -0.03869 0.03033 -0.00948 -1.55426 D21 -2.37314 0.00012 -0.01293 0.00652 -0.00614 -2.37928 D22 1.00537 -0.00011 -0.01206 0.00904 -0.00277 1.00260 D23 -0.47955 0.00019 -0.01810 0.01017 -0.00794 -0.48749 D24 2.89896 -0.00004 -0.01724 0.01269 -0.00457 2.89439 D25 1.93397 0.00022 -0.00531 0.00296 -0.00297 1.93100 D26 -1.29883 0.00024 -0.00388 0.00538 0.00091 -1.29792 D27 -3.05734 0.00010 0.00401 -0.00498 -0.00131 -3.05865 D28 -0.00695 0.00013 0.00544 -0.00255 0.00257 -0.00438 D29 0.25892 -0.00034 -0.00372 0.00165 -0.00085 0.25808 D30 -2.97388 -0.00031 -0.00230 0.00408 0.00303 -2.97084 D31 -1.47673 0.00031 0.00786 -0.01097 -0.00341 -1.48014 D32 1.57365 0.00033 0.00929 -0.00854 0.00047 1.57412 D33 -2.67050 0.00008 0.02186 -0.02069 0.00164 -2.66886 D34 0.48665 0.00010 0.02234 -0.02235 0.00048 0.48713 D35 2.45472 -0.00041 0.02453 -0.01532 0.00880 2.46352 D36 -0.67132 -0.00039 0.02501 -0.01698 0.00764 -0.66368 D37 -0.99076 0.00042 0.02045 -0.01576 0.00447 -0.98629 D38 2.16638 0.00044 0.02093 -0.01742 0.00331 2.16969 D39 0.79152 -0.00004 0.01622 -0.01075 0.00559 0.79711 D40 -2.33452 -0.00002 0.01670 -0.01241 0.00443 -2.33009 D41 -2.01325 0.00018 -0.00685 0.00752 -0.00018 -2.01344 D42 2.14743 -0.00007 -0.00912 0.00586 -0.00275 2.14468 D43 0.08145 -0.00001 -0.00379 0.00228 -0.00204 0.07941 D44 0.02500 0.00007 -0.02185 0.02069 -0.00176 0.02325 D45 -2.09750 -0.00018 -0.02412 0.01903 -0.00432 -2.10182 D46 2.11971 -0.00012 -0.01879 0.01545 -0.00361 2.11610 D47 2.27170 0.00029 -0.02208 0.01965 -0.00309 2.26860 D48 0.14919 0.00004 -0.02434 0.01798 -0.00566 0.14353 D49 -1.91678 0.00010 -0.01901 0.01441 -0.00495 -1.92173 D50 -2.98709 0.00040 -0.02132 0.01178 -0.00969 -2.99678 D51 1.13204 0.00029 -0.03354 0.02529 -0.00809 1.12396 D52 -0.93584 -0.00003 -0.03166 0.02206 -0.01026 -0.94610 D53 -0.71544 0.00075 -0.01910 0.00990 -0.00865 -0.72409 D54 -2.87949 0.00064 -0.03132 0.02342 -0.00705 -2.88654 D55 1.33582 0.00032 -0.02944 0.02019 -0.00923 1.32659 D56 1.34548 0.00021 -0.02648 0.01752 -0.00891 1.33657 D57 -0.81857 0.00009 -0.03870 0.03104 -0.00731 -0.82587 D58 -2.88645 -0.00022 -0.03682 0.02781 -0.00948 -2.89593 D59 3.06789 -0.00048 0.02057 -0.02146 -0.00153 3.06635 D60 1.01452 -0.00008 0.02204 -0.02357 -0.00137 1.01315 D61 -1.07080 -0.00015 0.01916 -0.01880 0.00016 -1.07063 D62 0.80571 -0.00096 0.01501 -0.01926 -0.00532 0.80039 D63 -1.24766 -0.00055 0.01648 -0.02137 -0.00516 -1.25282 D64 2.95021 -0.00062 0.01360 -0.01660 -0.00362 2.94658 D65 -1.27625 -0.00029 0.01874 -0.02163 -0.00324 -1.27949 D66 2.95357 0.00011 0.02021 -0.02374 -0.00307 2.95049 D67 0.86825 0.00004 0.01733 -0.01898 -0.00154 0.86671 D68 -0.08471 0.00000 0.00346 -0.00215 0.00208 -0.08263 D69 2.07520 0.00038 0.01047 -0.00802 0.00427 2.07947 D70 -2.24965 -0.00022 0.00464 0.00001 0.00379 -2.24585 D71 0.35566 -0.00042 0.01637 0.00358 0.01906 0.37471 D72 2.47579 -0.00032 0.01942 0.00539 0.02401 2.49980 D73 -1.73977 -0.00002 0.02275 0.00113 0.02396 -1.71581 D74 2.50351 -0.00021 0.02695 -0.00684 0.01908 2.52259 D75 -1.65954 -0.00011 0.03000 -0.00502 0.02404 -1.63551 D76 0.40808 0.00019 0.03333 -0.00928 0.02399 0.43207 D77 -1.67315 -0.00048 0.02679 -0.00737 0.01943 -1.65372 D78 0.44698 -0.00038 0.02984 -0.00555 0.02438 0.47137 D79 2.51460 -0.00009 0.03317 -0.00981 0.02434 2.53894 D80 0.14188 0.00006 -0.00697 -0.01596 -0.02270 0.11918 D81 2.29273 0.00019 -0.00593 -0.02002 -0.02594 2.26679 D82 -1.90009 0.00021 -0.00311 -0.02420 -0.02670 -1.92679 D83 -1.96443 -0.00029 -0.01068 -0.01811 -0.02844 -1.99287 D84 0.18641 -0.00016 -0.00964 -0.02217 -0.03168 0.15473 D85 2.27678 -0.00014 -0.00682 -0.02635 -0.03244 2.24434 D86 2.24737 -0.00053 -0.01058 -0.01781 -0.02885 2.21852 D87 -1.88497 -0.00039 -0.00953 -0.02187 -0.03209 -1.91707 D88 0.20540 -0.00038 -0.00671 -0.02605 -0.03286 0.17254 D89 -0.58722 0.00033 -0.00560 0.02204 0.01757 -0.56965 D90 1.44644 0.00012 -0.00553 0.02249 0.01718 1.46362 D91 -2.71828 0.00003 -0.00542 0.02025 0.01546 -2.70282 D92 -2.73949 0.00038 -0.00512 0.02353 0.01937 -2.72012 D93 -0.70584 0.00017 -0.00504 0.02398 0.01898 -0.68685 D94 1.41263 0.00008 -0.00493 0.02174 0.01727 1.42989 D95 1.46337 0.00017 -0.00700 0.02667 0.02002 1.48339 D96 -2.78616 -0.00003 -0.00692 0.02712 0.01963 -2.76653 D97 -0.66770 -0.00012 -0.00681 0.02488 0.01792 -0.64978 D98 -2.93263 -0.00025 0.00086 0.00126 0.00223 -2.93039 D99 0.20721 -0.00020 -0.00031 0.00328 0.00307 0.21028 D100 -0.02369 0.00004 0.00019 -0.00118 -0.00101 -0.02470 D101 3.11614 0.00009 -0.00097 0.00085 -0.00017 3.11597 D102 2.95219 0.00007 -0.00119 -0.00101 -0.00212 2.95007 D103 -0.20801 0.00012 -0.00164 -0.00005 -0.00162 -0.20963 D104 0.03307 -0.00005 0.00002 0.00125 0.00128 0.03435 D105 -3.12713 -0.00000 -0.00043 0.00221 0.00177 -3.12536 D106 0.00270 -0.00002 -0.00049 0.00071 0.00024 0.00294 D107 -3.14070 0.00003 0.00042 -0.00054 -0.00012 -3.14082 D108 -3.13716 -0.00007 0.00067 -0.00129 -0.00059 -3.13775 D109 0.00263 -0.00001 0.00158 -0.00254 -0.00095 0.00168 D110 0.01016 -0.00001 0.00056 -0.00024 0.00032 0.01047 D111 -3.13471 -0.00005 0.00104 -0.00018 0.00085 -3.13385 D112 -3.12962 -0.00006 -0.00035 0.00102 0.00068 -3.12894 D113 0.00870 -0.00010 0.00013 0.00108 0.00122 0.00992 D114 -0.00104 0.00000 -0.00035 0.00030 -0.00006 -0.00110 D115 3.13741 -0.00001 0.00071 -0.00095 -0.00023 3.13718 D116 -3.13936 0.00005 -0.00082 0.00024 -0.00060 -3.13996 D117 -0.00091 0.00003 0.00024 -0.00101 -0.00077 -0.00168 D118 -0.02134 0.00003 0.00007 -0.00084 -0.00076 -0.02211 D119 3.13860 -0.00002 0.00048 -0.00178 -0.00125 3.13735 D120 3.12338 0.00004 -0.00099 0.00040 -0.00059 3.12278 D121 0.00014 -0.00000 -0.00057 -0.00053 -0.00108 -0.00095 D122 3.07383 -0.00003 0.00365 -0.00094 0.00280 3.07663 D123 -0.06900 0.00001 0.00190 -0.00038 0.00159 -0.06741 D124 0.02223 0.00002 0.00237 -0.00340 -0.00103 0.02121 D125 -3.12060 0.00006 0.00063 -0.00285 -0.00223 -3.12284 D126 -3.08174 -0.00004 -0.00096 -0.00200 -0.00283 -3.08457 D127 0.03337 0.00003 -0.00180 -0.00152 -0.00323 0.03014 D128 -0.02747 -0.00001 0.00076 0.00009 0.00083 -0.02664 D129 3.08763 0.00005 -0.00008 0.00057 0.00044 3.08807 D130 -0.00198 -0.00001 -0.00403 0.00446 0.00045 -0.00154 D131 3.13808 0.00005 -0.00396 0.00366 -0.00030 3.13777 D132 3.14083 -0.00005 -0.00231 0.00391 0.00163 -3.14072 D133 -0.00229 0.00001 -0.00224 0.00311 0.00088 -0.00141 D134 -0.01358 0.00001 0.00245 -0.00207 0.00037 -0.01321 D135 3.13614 0.00003 0.00194 -0.00195 -0.00002 3.13612 D136 3.12956 -0.00005 0.00237 -0.00126 0.00112 3.13068 D137 -0.00391 -0.00003 0.00186 -0.00114 0.00073 -0.00318 D138 0.00836 -0.00001 0.00067 -0.00123 -0.00057 0.00780 D139 -3.12397 -0.00003 0.00223 -0.00251 -0.00027 -3.12425 D140 -3.14135 -0.00002 0.00119 -0.00135 -0.00017 -3.14153 D141 0.00949 -0.00005 0.00274 -0.00263 0.00012 0.00961 D142 0.01252 0.00000 -0.00229 0.00222 -0.00005 0.01248 D143 -3.10201 -0.00006 -0.00143 0.00175 0.00035 -3.10166 D144 -3.13826 0.00003 -0.00384 0.00349 -0.00034 -3.13860 D145 0.03039 -0.00004 -0.00298 0.00302 0.00006 0.03045 D146 -3.12230 0.00009 0.00393 -0.00558 -0.00159 -3.12389 D147 0.01122 0.00008 0.00723 -0.00862 -0.00135 0.00987 D148 0.00424 0.00008 0.00347 -0.00396 -0.00048 0.00375 D149 3.13776 0.00006 0.00677 -0.00700 -0.00025 3.13752 D150 -3.13731 -0.00010 -0.00372 0.00495 0.00130 -3.13602 D151 0.03441 -0.00010 -0.00743 0.00865 0.00129 0.03570 D152 0.01967 -0.00006 -0.00311 0.00325 0.00012 0.01979 D153 -3.09179 -0.00006 -0.00681 0.00696 0.00011 -3.09168 D154 -0.02244 -0.00004 -0.00074 0.00114 0.00041 -0.02203 D155 3.12392 -0.00007 -0.00015 0.00106 0.00090 3.12483 D156 3.12716 -0.00002 -0.00399 0.00415 0.00018 3.12733 D157 -0.00966 -0.00005 -0.00340 0.00406 0.00067 -0.00899 D158 0.01665 -0.00002 -0.00240 0.00244 0.00003 0.01669 D159 -3.13084 -0.00003 -0.00049 0.00093 0.00043 -3.13041 D160 -3.12974 0.00001 -0.00299 0.00253 -0.00046 -3.13021 D161 0.00595 0.00001 -0.00109 0.00102 -0.00007 0.00589 D162 0.00713 0.00004 0.00277 -0.00316 -0.00040 0.00673 D163 3.13309 0.00002 0.00353 -0.00365 -0.00012 3.13297 D164 -3.12855 0.00004 0.00086 -0.00164 -0.00079 -3.12934 D165 -0.00259 0.00003 0.00162 -0.00214 -0.00052 -0.00310 D166 -0.02553 0.00000 0.00004 0.00026 0.00032 -0.02521 D167 3.08578 0.00001 0.00374 -0.00345 0.00032 3.08610 D168 3.13158 0.00002 -0.00072 0.00076 0.00003 3.13161 D169 -0.04030 0.00002 0.00298 -0.00295 0.00004 -0.04027 Item Value Threshold Converged? Maximum Force 0.001739 0.000450 NO RMS Force 0.000296 0.000300 YES Maximum Displacement 0.085006 0.001800 NO RMS Displacement 0.012893 0.001200 NO Predicted change in Energy=-4.642886D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C24H25OP Framework group C1[X(C24H25OP)] Deg. of freedom 147 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 0.012781 0.016602 -0.204797 2 6 0 -0.829838 -0.055098 -1.896277 3 6 0 -2.201685 0.174492 -1.276475 4 6 0 -3.236064 -0.961701 -1.391920 5 6 0 -4.552522 -0.332251 -0.866266 6 6 0 -4.359692 1.212025 -1.008056 7 6 0 -3.027161 1.376455 -1.763920 8 1 0 -3.182505 1.289597 -2.848602 9 1 0 -2.528930 2.333791 -1.576372 10 1 0 -5.196698 1.701473 -1.516822 11 1 0 -4.269982 1.666872 -0.017165 12 1 0 -5.415806 -0.695223 -1.432813 13 1 0 -4.731185 -0.601619 0.179614 14 1 0 -2.931130 -1.863877 -0.854505 15 1 0 -3.339366 -1.231728 -2.451519 16 8 0 -1.760598 0.374697 0.077600 17 1 0 -0.666958 -1.009197 -2.408644 18 1 0 -0.472253 0.745100 -2.553231 19 6 0 1.751633 -0.105881 -1.046855 20 6 0 2.616569 0.993345 -1.175804 21 6 0 3.746280 0.943178 -1.998106 22 6 0 4.042323 -0.211565 -2.720563 23 6 0 3.189942 -1.312889 -2.622661 24 6 0 2.058614 -1.250527 -1.808428 25 1 0 1.411306 -2.123870 -1.755964 26 1 0 3.403015 -2.220510 -3.182281 27 1 0 4.924277 -0.253590 -3.354346 28 1 0 4.394023 1.813300 -2.073078 29 1 0 2.413632 1.908762 -0.630342 30 6 0 0.050633 -1.538210 0.825841 31 6 0 1.238972 -2.246423 1.072331 32 6 0 1.248151 -3.363088 1.910612 33 6 0 0.071436 -3.794617 2.521541 34 6 0 -1.112618 -3.090504 2.299939 35 6 0 -1.122645 -1.970938 1.468013 36 1 0 -2.030722 -1.400480 1.322701 37 1 0 -2.033687 -3.406390 2.782698 38 1 0 0.078151 -4.666925 3.169940 39 1 0 2.180721 -3.894513 2.081107 40 1 0 2.168730 -1.936129 0.611650 41 6 0 0.439360 1.432304 0.932883 42 6 0 1.520448 1.313501 1.820102 43 6 0 1.844500 2.349906 2.693762 44 6 0 1.108037 3.536927 2.677821 45 6 0 0.035570 3.669405 1.796845 46 6 0 -0.306164 2.619445 0.940891 47 1 0 -1.171042 2.708043 0.295586 48 1 0 -0.550128 4.584813 1.780451 49 1 0 1.368123 4.348490 3.352332 50 1 0 2.675915 2.231189 3.383532 51 1 0 2.111106 0.402263 1.835740 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2121369 0.1727279 0.1580755 Standard basis: 6-31G(d) (6D, 7F) There are 444 symmetry adapted cartesian basis functions of A symmetry. There are 444 symmetry adapted basis functions of A symmetry. 444 basis functions, 852 primitive gaussians, 444 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2522.3659595734 Hartrees. NAtoms= 51 NActive= 51 NUniq= 51 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= 444 RedAO= T EigKep= 4.84D-04 NBF= 444 NBsUse= 444 1.00D-06 EigRej= -1.00D+00 NBFU= 444 Initial guess from the checkpoint file: "/scratch/webmo-5066/610391/Gau-1195.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999997 -0.000168 0.000785 -0.002467 Ang= -0.30 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1346.14280800 A.U. after 10 cycles NFock= 10 Conv=0.76D-08 -V/T= 2.0083 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 0.001678333 -0.001795467 -0.000712472 2 6 -0.000401303 0.000502677 0.001276598 3 6 -0.001916792 0.000417897 -0.000353571 4 6 0.001405716 -0.000312383 -0.000785533 5 6 -0.000471892 0.000251531 0.000971308 6 6 -0.000322884 -0.000395481 0.000673414 7 6 0.000893299 -0.000094112 -0.000992368 8 1 0.000161097 0.000114654 -0.000244317 9 1 0.000224403 -0.000091966 -0.000282880 10 1 -0.000260924 -0.000196211 0.000479531 11 1 0.000079174 -0.000096768 -0.000238792 12 1 0.000442855 0.000279315 0.000752013 13 1 -0.000601239 0.000356506 -0.000619432 14 1 0.000265396 -0.000430589 -0.000608879 15 1 0.000185001 -0.000480247 0.000145921 16 8 -0.000521816 -0.001423208 0.000190398 17 1 0.000035626 0.000241607 -0.000134792 18 1 0.000030389 0.000315734 -0.000248437 19 6 -0.000465455 0.000857291 -0.000071169 20 6 0.000246106 -0.001442547 0.000107529 21 6 -0.000669858 0.000197458 0.000268300 22 6 0.000231651 0.000296487 -0.000528093 23 6 0.000463023 -0.000406517 -0.000013850 24 6 -0.000823945 -0.000108690 -0.000062471 25 1 0.000029608 0.000137203 -0.000030649 26 1 -0.000041486 -0.000026826 0.000040606 27 1 0.000019329 0.000098638 0.000143442 28 1 0.000003316 0.000018912 -0.000157933 29 1 0.000271810 0.000138813 -0.000141378 30 6 0.000279895 0.000866115 0.000420822 31 6 -0.000393060 -0.000427524 -0.000371759 32 6 -0.000041537 0.000467686 0.000265017 33 6 0.000391115 -0.000089370 0.000261180 34 6 -0.000252346 -0.000186713 -0.000278647 35 6 0.000178570 0.000947126 0.000068433 36 1 0.000179951 0.000090997 0.000225589 37 1 0.000045935 -0.000038011 0.000062951 38 1 -0.000019923 -0.000017396 -0.000050077 39 1 0.000004139 -0.000045369 -0.000124936 40 1 0.000261000 0.000177742 0.000003960 41 6 0.000919297 0.001911198 0.000447161 42 6 -0.001175518 -0.000569651 0.001004061 43 6 0.000531090 0.000367370 -0.000287302 44 6 -0.000566513 -0.000191349 -0.000353888 45 6 -0.000220573 -0.000275597 0.000597285 46 6 -0.000487007 -0.000199343 -0.000288031 47 1 -0.000095426 0.000121842 -0.000163059 48 1 0.000059233 0.000072202 -0.000184915 49 1 0.000160886 0.000004723 0.000043930 50 1 0.000071091 -0.000066983 -0.000087904 51 1 0.000001165 0.000156598 -0.000031914 ------------------------------------------------------------------- Cartesian Forces: Max 0.001916792 RMS 0.000529677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002061787 RMS 0.000351899 Search for a local minimum. Step number 45 out of a maximum of 306 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 44 45 DE= 5.44D-05 DEPred=-4.64D-05 R=-1.17D+00 Trust test=-1.17D+00 RLast= 1.35D-01 DXMaxT set to 7.62D-01 ITU= -1 0 1 1 1 -1 1 1 1 -1 1 -1 1 -1 1 1 1 -1 1 -1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00032 0.00059 0.00103 0.00521 0.00734 Eigenvalues --- 0.00950 0.01331 0.01671 0.01841 0.01931 Eigenvalues --- 0.02029 0.02134 0.02619 0.02717 0.02804 Eigenvalues --- 0.02842 0.02845 0.02852 0.02854 0.02854 Eigenvalues --- 0.02855 0.02856 0.02856 0.02856 0.02857 Eigenvalues --- 0.02857 0.02858 0.02858 0.02859 0.02864 Eigenvalues --- 0.02872 0.02880 0.02889 0.02937 0.02972 Eigenvalues --- 0.03076 0.03296 0.03766 0.04082 0.04321 Eigenvalues --- 0.04504 0.04768 0.04896 0.05000 0.05245 Eigenvalues --- 0.05388 0.05440 0.05662 0.05853 0.06270 Eigenvalues --- 0.06835 0.07051 0.07063 0.07290 0.07339 Eigenvalues --- 0.08727 0.09047 0.10413 0.11150 0.11549 Eigenvalues --- 0.12678 0.13437 0.15248 0.15883 0.15918 Eigenvalues --- 0.15991 0.15995 0.15999 0.16000 0.16000 Eigenvalues --- 0.16005 0.16011 0.16019 0.16058 0.16089 Eigenvalues --- 0.16135 0.16181 0.16735 0.18730 0.19481 Eigenvalues --- 0.19815 0.21256 0.21910 0.21975 0.22002 Eigenvalues --- 0.22013 0.22023 0.22075 0.22495 0.22701 Eigenvalues --- 0.23444 0.23733 0.24533 0.25695 0.26396 Eigenvalues --- 0.27565 0.28022 0.28151 0.29161 0.29624 Eigenvalues --- 0.30283 0.30647 0.31559 0.31954 0.31980 Eigenvalues --- 0.32004 0.32095 0.32133 0.32193 0.32277 Eigenvalues --- 0.32315 0.32357 0.32610 0.33006 0.33239 Eigenvalues --- 0.33243 0.33246 0.33250 0.33255 0.33260 Eigenvalues --- 0.33262 0.33271 0.33431 0.33650 0.33833 Eigenvalues --- 0.34072 0.34920 0.37679 0.41778 0.50416 Eigenvalues --- 0.50577 0.50634 0.51062 0.51190 0.51679 Eigenvalues --- 0.55735 0.55977 0.56137 0.56661 0.56719 Eigenvalues --- 0.56756 0.56774 0.56808 0.56821 0.56951 Eigenvalues --- 0.57137 0.57334 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-7.18500907D-04. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 36 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.33557 0.19956 0.39209 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.07278 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.10194418 RMS(Int)= 0.00512451 Iteration 2 RMS(Cart)= 0.00987674 RMS(Int)= 0.00113640 Iteration 3 RMS(Cart)= 0.00007210 RMS(Int)= 0.00113539 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00113539 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.57366 0.00031 0.00089 -0.02847 -0.03004 3.54362 R2 3.46024 -0.00021 0.00036 0.04277 0.04099 3.50122 R3 3.65830 0.00055 0.00179 0.00015 0.00193 3.66024 R4 3.52579 -0.00192 -0.00103 0.00360 0.00257 3.52836 R5 3.52549 -0.00043 -0.00093 -0.02120 -0.02213 3.50336 R6 2.87762 0.00043 0.00103 0.00549 0.00917 2.88679 R7 2.06953 -0.00018 -0.00035 -0.00076 -0.00112 2.06842 R8 2.06990 0.00027 0.00017 0.00098 0.00115 2.07105 R9 2.91177 0.00054 0.00760 0.00652 0.01409 2.92587 R10 2.90535 0.00054 0.00088 0.00084 0.00120 2.90654 R11 2.71763 -0.00041 0.00000 -0.00679 -0.00361 2.71402 R12 2.93095 -0.00088 0.00620 -0.00261 0.00410 2.93505 R13 2.06640 0.00042 -0.00052 0.00012 -0.00040 2.06600 R14 2.07555 -0.00006 -0.00108 -0.00095 -0.00202 2.07352 R15 2.95310 -0.00059 -0.00957 0.00003 -0.00920 2.94390 R16 2.06835 0.00068 0.00110 0.00051 0.00161 2.06996 R17 2.06866 -0.00005 0.00008 -0.00036 -0.00027 2.06839 R18 2.91165 0.00008 -0.00557 0.00061 -0.00525 2.90640 R19 2.06921 0.00012 0.00031 0.00005 0.00035 2.06956 R20 2.06733 0.00025 0.00103 0.00023 0.00126 2.06859 R21 2.07716 -0.00022 0.00072 -0.00028 0.00044 2.07760 R22 2.07001 0.00015 -0.00002 -0.00074 -0.00076 2.06925 R23 2.65440 -0.00084 -0.00087 0.00010 -0.00077 2.65364 R24 2.66206 0.00031 0.00055 -0.00147 -0.00092 2.66115 R25 2.64220 0.00043 0.00069 -0.00098 -0.00029 2.64192 R26 2.04990 0.00034 -0.00004 0.00043 0.00039 2.05029 R27 2.63413 -0.00042 -0.00053 0.00020 -0.00034 2.63379 R28 2.05477 0.00009 0.00003 -0.00036 -0.00033 2.05444 R29 2.63822 0.00034 0.00046 -0.00077 -0.00032 2.63790 R30 2.05389 0.00005 0.00001 -0.00040 -0.00039 2.05350 R31 2.63667 -0.00034 -0.00048 -0.00039 -0.00087 2.63581 R32 2.05481 0.00006 0.00003 -0.00046 -0.00043 2.05438 R33 2.05667 -0.00014 -0.00011 0.00059 0.00048 2.05715 R34 2.65537 -0.00001 0.00009 0.00084 0.00093 2.65630 R35 2.65654 -0.00059 0.00021 -0.00138 -0.00116 2.65538 R36 2.63868 -0.00031 -0.00002 -0.00079 -0.00080 2.63788 R37 2.04664 -0.00002 -0.00029 0.00043 0.00014 2.04678 R38 2.63487 0.00036 0.00009 -0.00051 -0.00043 2.63444 R39 2.05378 0.00006 0.00004 -0.00053 -0.00049 2.05329 R40 2.63674 -0.00016 -0.00015 -0.00064 -0.00080 2.63594 R41 2.05398 0.00004 0.00003 -0.00023 -0.00020 2.05378 R42 2.63590 0.00014 0.00006 -0.00081 -0.00076 2.63514 R43 2.05382 0.00007 0.00004 -0.00046 -0.00042 2.05340 R44 2.04505 0.00027 0.00005 -0.00249 -0.00244 2.04261 R45 2.65237 -0.00016 0.00014 0.00015 0.00029 2.65266 R46 2.64911 -0.00085 -0.00113 -0.00066 -0.00179 2.64732 R47 2.63373 0.00046 0.00029 -0.00222 -0.00193 2.63180 R48 2.05231 -0.00006 -0.00001 0.00069 0.00068 2.05299 R49 2.63998 -0.00042 -0.00012 0.00073 0.00061 2.64058 R50 2.05375 0.00006 0.00004 -0.00062 -0.00057 2.05317 R51 2.63470 0.00029 0.00012 -0.00091 -0.00079 2.63391 R52 2.05385 0.00005 0.00002 -0.00045 -0.00043 2.05342 R53 2.64012 -0.00026 0.00001 -0.00092 -0.00091 2.63921 R54 2.05388 0.00006 0.00002 -0.00068 -0.00066 2.05322 R55 2.04604 -0.00019 0.00013 0.00027 0.00041 2.04645 A1 1.28057 0.00014 -0.00024 0.00034 0.00336 1.28392 A2 1.57956 0.00081 0.00292 -0.00076 0.00650 1.58606 A3 2.06182 -0.00020 0.00106 0.07967 0.08143 2.14325 A4 2.31325 0.00004 0.00067 -0.10635 -0.10740 2.20586 A5 2.82202 0.00106 0.00238 0.04339 0.04046 2.86248 A6 1.66838 -0.00078 -0.00229 -0.03768 -0.03747 1.63091 A7 1.54979 0.00061 0.00113 0.02116 0.02326 1.57305 A8 1.74094 -0.00011 0.00026 -0.02869 -0.02657 1.71438 A9 1.67889 -0.00096 -0.00139 0.01058 0.00412 1.68301 A10 1.86594 0.00022 -0.00233 0.03019 0.02890 1.89483 A11 1.60244 -0.00040 -0.00016 0.00820 0.00569 1.60813 A12 1.96625 0.00022 -0.00061 -0.00550 -0.00632 1.95993 A13 1.94261 -0.00011 0.00068 -0.01005 -0.00773 1.93488 A14 2.04403 -0.00017 -0.00133 0.00442 0.00542 2.04945 A15 2.01316 0.00051 0.00095 0.00717 0.00716 2.02032 A16 1.88315 -0.00008 0.00040 -0.00425 -0.00448 1.87867 A17 2.05229 0.00023 -0.00418 -0.00391 -0.00873 2.04356 A18 2.06295 0.00030 -0.00230 -0.00380 -0.00748 2.05547 A19 1.69906 0.00024 -0.00038 0.00489 0.00585 1.70491 A20 1.76429 -0.00027 0.00825 -0.00321 0.00659 1.77088 A21 1.95962 -0.00031 0.00097 -0.00079 0.00030 1.95992 A22 1.93303 -0.00023 -0.00319 0.00807 0.00370 1.93673 A23 1.81846 0.00047 0.01255 -0.00139 0.01470 1.83316 A24 1.96530 -0.00010 -0.01358 -0.00072 -0.01553 1.94977 A25 1.89305 0.00009 0.00790 0.00545 0.01248 1.90553 A26 1.98773 -0.00011 -0.00411 -0.00289 -0.00826 1.97947 A27 1.92507 -0.00057 0.00018 -0.00090 -0.00146 1.92361 A28 1.87290 0.00020 -0.00228 0.00082 -0.00087 1.87202 A29 1.83958 0.00018 0.00084 0.00092 0.00588 1.84547 A30 1.93847 0.00021 -0.00754 0.00635 -0.00227 1.93620 A31 1.94171 -0.00044 0.01031 -0.00566 0.00354 1.94525 A32 1.95851 -0.00016 -0.01354 0.00098 -0.01375 1.94476 A33 1.92836 -0.00019 0.00971 -0.00393 0.00474 1.93309 A34 1.85898 0.00036 0.00004 0.00113 0.00174 1.86072 A35 1.83039 0.00023 -0.00921 0.00060 -0.00556 1.82483 A36 1.97094 -0.00021 0.00007 -0.00265 -0.00371 1.96723 A37 1.91644 -0.00017 0.00187 0.00205 0.00332 1.91976 A38 1.96649 0.00009 0.00771 -0.00343 0.00328 1.96977 A39 1.90610 -0.00015 -0.00488 0.00366 -0.00201 1.90409 A40 1.87306 0.00020 0.00393 0.00010 0.00455 1.87761 A41 1.79813 0.00009 -0.00487 0.00412 0.00091 1.79904 A42 1.90389 -0.00005 0.00364 0.00028 0.00360 1.90749 A43 1.96575 0.00006 -0.00197 0.00168 -0.00096 1.96479 A44 1.93204 -0.00038 -0.00113 -0.00212 -0.00341 1.92863 A45 1.98520 0.00021 0.00240 -0.00127 0.00036 1.98556 A46 1.87790 0.00005 0.00181 -0.00247 -0.00038 1.87752 A47 1.69573 0.00004 0.00035 -0.01551 -0.01792 1.67781 A48 2.14541 -0.00082 0.00217 -0.00140 0.00077 2.14618 A49 2.07408 0.00081 -0.00016 -0.00453 -0.00468 2.06939 A50 2.03987 0.00007 -0.00010 0.00076 0.00066 2.04053 A51 2.12168 0.00014 0.00018 -0.00059 -0.00041 2.12127 A52 2.09328 -0.00005 0.00031 -0.00133 -0.00102 2.09226 A53 2.06822 -0.00009 -0.00049 0.00192 0.00143 2.06965 A54 2.10150 -0.00009 -0.00005 -0.00019 -0.00024 2.10125 A55 2.08652 -0.00000 -0.00020 0.00066 0.00047 2.08699 A56 2.09517 0.00009 0.00025 -0.00047 -0.00022 2.09494 A57 2.08001 -0.00008 -0.00011 0.00052 0.00040 2.08041 A58 2.10203 0.00003 0.00027 -0.00034 -0.00006 2.10197 A59 2.10114 0.00004 -0.00017 -0.00017 -0.00034 2.10080 A60 2.09523 0.00009 0.00009 -0.00042 -0.00034 2.09489 A61 2.09756 -0.00003 -0.00010 0.00003 -0.00006 2.09749 A62 2.09040 -0.00006 0.00001 0.00039 0.00041 2.09080 A63 2.12763 -0.00013 0.00001 -0.00002 -0.00001 2.12762 A64 2.09020 0.00006 0.00019 -0.00094 -0.00075 2.08945 A65 2.06522 0.00008 -0.00020 0.00094 0.00074 2.06596 A66 2.13420 0.00087 0.00329 -0.01217 -0.00890 2.12530 A67 2.08509 -0.00139 -0.00353 0.01120 0.00764 2.09274 A68 2.06071 0.00052 0.00005 0.00026 0.00029 2.06100 A69 2.11056 -0.00028 -0.00019 0.00009 -0.00010 2.11046 A70 2.10249 -0.00014 -0.00020 0.00078 0.00057 2.10306 A71 2.07013 0.00042 0.00039 -0.00089 -0.00051 2.06962 A72 2.10018 -0.00006 0.00017 -0.00057 -0.00040 2.09979 A73 2.08387 0.00009 0.00011 0.00016 0.00027 2.08414 A74 2.09913 -0.00003 -0.00028 0.00040 0.00012 2.09925 A75 2.08335 0.00011 -0.00001 0.00020 0.00019 2.08354 A76 2.09966 -0.00008 -0.00013 0.00016 0.00004 2.09970 A77 2.10015 -0.00002 0.00013 -0.00035 -0.00022 2.09993 A78 2.10118 -0.00010 -0.00001 0.00060 0.00059 2.10176 A79 2.09665 0.00009 0.00008 -0.00026 -0.00018 2.09647 A80 2.08532 0.00001 -0.00006 -0.00035 -0.00042 2.08490 A81 2.11008 -0.00019 -0.00001 -0.00057 -0.00057 2.10951 A82 2.06772 0.00002 -0.00055 -0.00376 -0.00431 2.06342 A83 2.10507 0.00017 0.00060 0.00420 0.00481 2.10987 A84 2.09135 -0.00206 -0.00344 0.00298 -0.00046 2.09089 A85 2.12292 0.00155 0.00243 -0.00464 -0.00221 2.12071 A86 2.06882 0.00051 0.00101 0.00161 0.00261 2.07144 A87 2.10876 -0.00022 -0.00065 -0.00117 -0.00182 2.10695 A88 2.09327 0.00017 0.00023 0.00017 0.00040 2.09367 A89 2.08112 0.00005 0.00042 0.00099 0.00141 2.08253 A90 2.09685 -0.00020 -0.00015 0.00002 -0.00013 2.09672 A91 2.08805 0.00016 0.00029 -0.00076 -0.00047 2.08759 A92 2.09827 0.00004 -0.00014 0.00073 0.00060 2.09887 A93 2.08686 0.00002 0.00024 0.00069 0.00093 2.08778 A94 2.09582 0.00014 0.00030 -0.00126 -0.00095 2.09487 A95 2.10050 -0.00016 -0.00055 0.00057 0.00003 2.10052 A96 2.09888 0.00014 -0.00002 -0.00035 -0.00037 2.09851 A97 2.09912 -0.00027 -0.00052 0.00228 0.00177 2.10088 A98 2.08509 0.00013 0.00053 -0.00194 -0.00141 2.08368 A99 2.10580 -0.00025 -0.00043 -0.00087 -0.00131 2.10450 A100 2.08370 0.00017 0.00102 -0.00033 0.00069 2.08439 A101 2.09329 0.00008 -0.00059 0.00114 0.00056 2.09385 D1 -0.06454 0.00010 -0.00247 -0.01221 -0.01588 -0.08041 D2 -2.16743 0.00043 -0.00075 -0.01973 -0.02299 -2.19042 D3 1.99787 0.00045 -0.00133 -0.00301 -0.00731 1.99056 D4 -3.05254 -0.00038 -0.00390 -0.10602 -0.10425 3.12640 D5 1.12775 -0.00005 -0.00218 -0.11354 -0.11137 1.01639 D6 -0.99013 -0.00003 -0.00276 -0.09683 -0.09569 -1.08582 D7 1.46185 -0.00067 -0.00583 -0.08216 -0.08732 1.37453 D8 -0.64104 -0.00034 -0.00411 -0.08967 -0.09443 -0.73548 D9 -2.75892 -0.00032 -0.00469 -0.07296 -0.07876 -2.83768 D10 -1.32665 -0.00093 -0.00274 -0.10848 -0.10840 -1.43506 D11 2.85364 -0.00061 -0.00102 -0.11600 -0.11552 2.73812 D12 0.73575 -0.00058 -0.00160 -0.09928 -0.09984 0.63591 D13 0.06884 -0.00009 0.00267 0.01318 0.01713 0.08598 D14 0.57745 -0.00004 0.00109 -0.25156 -0.25269 0.32476 D15 -1.98584 -0.00010 0.00085 -0.08081 -0.07900 -2.06484 D16 2.43204 -0.00037 0.00313 -0.11288 -0.10928 2.32276 D17 1.83250 0.00027 0.02436 -0.11814 -0.09566 1.73683 D18 -1.06881 -0.00001 0.01438 -0.09261 -0.08012 -1.14893 D19 1.34704 0.00020 0.02599 0.13233 0.16092 1.50796 D20 -1.55426 -0.00008 0.01601 0.15785 0.17646 -1.37781 D21 -2.37928 0.00022 0.02607 -0.04001 -0.01439 -2.39368 D22 1.00260 -0.00006 0.01609 -0.01449 0.00114 1.00374 D23 -0.48749 0.00022 0.02339 -0.01157 0.01156 -0.47593 D24 2.89439 -0.00006 0.01341 0.01395 0.02710 2.92149 D25 1.93100 0.00035 -0.02373 0.08670 0.06411 1.99511 D26 -1.29792 0.00029 -0.02628 0.07698 0.05185 -1.24607 D27 -3.05865 0.00011 -0.02559 0.06318 0.03831 -3.02033 D28 -0.00438 0.00005 -0.02813 0.05345 0.02605 0.02167 D29 0.25808 -0.00048 -0.02735 0.08539 0.05450 0.31257 D30 -2.97084 -0.00053 -0.02990 0.07566 0.04223 -2.92861 D31 -1.48014 0.00054 -0.02539 0.07694 0.05321 -1.42694 D32 1.57412 0.00048 -0.02793 0.06722 0.04094 1.61506 D33 -2.66886 0.00022 -0.02109 0.06431 0.04122 -2.62764 D34 0.48713 0.00021 -0.02106 0.06878 0.04572 0.53285 D35 2.46352 -0.00059 -0.02075 -0.00367 -0.02139 2.44213 D36 -0.66368 -0.00059 -0.02072 0.00081 -0.01689 -0.68057 D37 -0.98629 0.00044 -0.01814 0.05059 0.03175 -0.95455 D38 2.16969 0.00044 -0.01811 0.05507 0.03624 2.20594 D39 0.79711 0.00004 -0.01870 0.02905 0.01004 0.80716 D40 -2.33009 0.00003 -0.01867 0.03353 0.01454 -2.31555 D41 -2.01344 0.00000 0.00398 0.01568 0.02067 -1.99276 D42 2.14468 -0.00010 -0.00204 0.02775 0.02621 2.17089 D43 0.07941 -0.00012 0.00305 0.01628 0.02104 0.10046 D44 0.02325 -0.00002 0.00282 0.01541 0.01831 0.04156 D45 -2.10182 -0.00013 -0.00321 0.02748 0.02385 -2.07797 D46 2.11610 -0.00014 0.00188 0.01601 0.01868 2.13478 D47 2.26860 0.00021 0.00306 0.02088 0.02455 2.29315 D48 0.14353 0.00010 -0.00296 0.03295 0.03009 0.17362 D49 -1.92173 0.00009 0.00212 0.02148 0.02492 -1.89682 D50 -2.99678 0.00038 0.08707 0.00376 0.09143 -2.90535 D51 1.12396 0.00025 0.09181 0.00867 0.10091 1.22487 D52 -0.94610 0.00000 0.09782 0.00452 0.10335 -0.84275 D53 -0.72409 0.00071 0.08812 -0.00674 0.08104 -0.64305 D54 -2.88654 0.00059 0.09286 -0.00183 0.09052 -2.79602 D55 1.32659 0.00034 0.09886 -0.00598 0.09296 1.41955 D56 1.33657 0.00015 0.08957 0.00050 0.08928 1.42585 D57 -0.82587 0.00003 0.09431 0.00541 0.09875 -0.72712 D58 -2.89593 -0.00022 0.10031 0.00126 0.10120 -2.79474 D59 3.06635 -0.00061 -0.00910 -0.01527 -0.02402 3.04233 D60 1.01315 -0.00020 -0.00691 -0.01507 -0.02218 0.99098 D61 -1.07063 -0.00026 -0.01038 -0.01323 -0.02352 -1.09415 D62 0.80039 -0.00090 -0.00902 -0.00461 -0.01283 0.78756 D63 -1.25282 -0.00048 -0.00683 -0.00442 -0.01098 -1.26380 D64 2.94658 -0.00055 -0.01030 -0.00257 -0.01233 2.93426 D65 -1.27949 -0.00029 -0.01323 -0.00548 -0.01844 -1.29792 D66 2.95049 0.00013 -0.01103 -0.00528 -0.01659 2.93391 D67 0.86671 0.00006 -0.01451 -0.00343 -0.01793 0.84878 D68 -0.08263 0.00011 -0.00319 -0.01507 -0.01957 -0.10219 D69 2.07947 0.00037 -0.00784 -0.01712 -0.02620 2.05327 D70 -2.24585 -0.00028 0.00092 -0.01669 -0.01571 -2.26157 D71 0.37471 -0.00034 -0.13174 0.01639 -0.11518 0.25953 D72 2.49980 -0.00030 -0.15159 0.02173 -0.12944 2.37037 D73 -1.71581 0.00001 -0.14984 0.02361 -0.12644 -1.84225 D74 2.52259 -0.00021 -0.14242 0.01283 -0.12923 2.39336 D75 -1.63551 -0.00017 -0.16227 0.01817 -0.14348 -1.77899 D76 0.43207 0.00015 -0.16052 0.02005 -0.14049 0.29158 D77 -1.65372 -0.00043 -0.14806 0.01123 -0.13709 -1.79081 D78 0.47137 -0.00039 -0.16791 0.01657 -0.15134 0.32003 D79 2.53894 -0.00008 -0.16616 0.01844 -0.14835 2.39059 D80 0.11918 0.00006 0.12594 -0.01904 0.10698 0.22617 D81 2.26679 0.00020 0.12930 -0.02444 0.10511 2.37190 D82 -1.92679 0.00019 0.13566 -0.02463 0.11074 -1.81605 D83 -1.99287 -0.00023 0.14194 -0.02794 0.11377 -1.87910 D84 0.15473 -0.00009 0.14530 -0.03334 0.11190 0.26663 D85 2.24434 -0.00009 0.15166 -0.03353 0.11753 2.36187 D86 2.21852 -0.00046 0.14434 -0.02737 0.11735 2.33587 D87 -1.91707 -0.00032 0.14769 -0.03277 0.11548 -1.80158 D88 0.17254 -0.00032 0.15405 -0.03296 0.12111 0.29365 D89 -0.56965 0.00030 -0.07414 0.01324 -0.06128 -0.63093 D90 1.46362 0.00012 -0.07303 0.01483 -0.05815 1.40547 D91 -2.70282 0.00005 -0.06981 0.00914 -0.06091 -2.76373 D92 -2.72012 0.00036 -0.07251 0.01813 -0.05490 -2.77502 D93 -0.68685 0.00018 -0.07140 0.01972 -0.05176 -0.73861 D94 1.42989 0.00011 -0.06818 0.01403 -0.05452 1.37537 D95 1.48339 0.00015 -0.07903 0.01771 -0.06133 1.42206 D96 -2.76653 -0.00003 -0.07792 0.01930 -0.05819 -2.82472 D97 -0.64978 -0.00010 -0.07470 0.01361 -0.06096 -0.71074 D98 -2.93039 -0.00030 -0.00884 0.02616 0.01735 -2.91305 D99 0.21028 -0.00025 -0.01015 0.02941 0.01927 0.22955 D100 -0.02470 0.00007 0.00093 0.00043 0.00136 -0.02334 D101 3.11597 0.00012 -0.00038 0.00368 0.00329 3.11926 D102 2.95007 0.00006 0.00907 -0.02630 -0.01721 2.93286 D103 -0.20963 0.00010 0.00949 -0.02725 -0.01774 -0.22737 D104 0.03435 -0.00008 -0.00061 -0.00207 -0.00268 0.03166 D105 -3.12536 -0.00003 -0.00019 -0.00302 -0.00321 -3.12857 D106 0.00294 -0.00003 -0.00088 0.00121 0.00034 0.00328 D107 -3.14082 0.00004 -0.00019 0.00138 0.00119 -3.13964 D108 -3.13775 -0.00008 0.00042 -0.00199 -0.00156 -3.13931 D109 0.00168 -0.00001 0.00110 -0.00182 -0.00072 0.00096 D110 0.01047 -0.00001 0.00046 -0.00125 -0.00079 0.00968 D111 -3.13385 -0.00006 -0.00054 0.00170 0.00115 -3.13270 D112 -3.12894 -0.00008 -0.00023 -0.00142 -0.00164 -3.13059 D113 0.00992 -0.00013 -0.00123 0.00153 0.00030 0.01022 D114 -0.00110 0.00001 -0.00014 -0.00037 -0.00051 -0.00161 D115 3.13718 -0.00000 -0.00014 0.00073 0.00059 3.13777 D116 -3.13996 0.00006 0.00086 -0.00331 -0.00245 3.14078 D117 -0.00168 0.00005 0.00085 -0.00221 -0.00135 -0.00303 D118 -0.02211 0.00004 0.00023 0.00209 0.00232 -0.01978 D119 3.13735 -0.00001 -0.00019 0.00305 0.00286 3.14021 D120 3.12278 0.00005 0.00024 0.00099 0.00123 3.12401 D121 -0.00095 0.00001 -0.00018 0.00195 0.00177 0.00082 D122 3.07663 -0.00010 -0.00148 -0.01275 -0.01418 3.06245 D123 -0.06741 -0.00001 0.00074 -0.02227 -0.02149 -0.08889 D124 0.02121 0.00005 0.00120 -0.00369 -0.00249 0.01871 D125 -3.12284 0.00014 0.00343 -0.01321 -0.00980 -3.13264 D126 -3.08457 -0.00001 0.00259 0.00943 0.01208 -3.07249 D127 0.03014 0.00006 0.00509 0.00440 0.00954 0.03968 D128 -0.02664 -0.00004 0.00033 -0.00054 -0.00022 -0.02686 D129 3.08807 0.00003 0.00283 -0.00557 -0.00276 3.08531 D130 -0.00154 -0.00002 -0.00175 0.00425 0.00251 0.00097 D131 3.13777 0.00006 -0.00027 0.00074 0.00047 3.13825 D132 -3.14072 -0.00011 -0.00394 0.01359 0.00967 -3.13105 D133 -0.00141 -0.00003 -0.00246 0.01009 0.00764 0.00623 D134 -0.01321 -0.00001 0.00074 -0.00046 0.00027 -0.01294 D135 3.13612 0.00003 0.00114 -0.00206 -0.00093 3.13519 D136 3.13068 -0.00009 -0.00076 0.00307 0.00232 3.13300 D137 -0.00318 -0.00005 -0.00036 0.00148 0.00112 -0.00205 D138 0.00780 0.00001 0.00078 -0.00375 -0.00297 0.00483 D139 -3.12425 -0.00001 -0.00010 -0.00207 -0.00217 -3.12641 D140 -3.14153 -0.00002 0.00038 -0.00215 -0.00178 3.13988 D141 0.00961 -0.00005 -0.00050 -0.00048 -0.00097 0.00864 D142 0.01248 0.00001 -0.00132 0.00428 0.00297 0.01544 D143 -3.10166 -0.00006 -0.00386 0.00955 0.00572 -3.09594 D144 -3.13860 0.00003 -0.00045 0.00262 0.00217 -3.13644 D145 0.03045 -0.00003 -0.00298 0.00788 0.00492 0.03536 D146 -3.12389 0.00011 0.00065 -0.00115 -0.00049 -3.12438 D147 0.00987 0.00007 0.00041 -0.00235 -0.00194 0.00794 D148 0.00375 0.00012 0.00063 -0.00553 -0.00490 -0.00115 D149 3.13752 0.00008 0.00040 -0.00674 -0.00635 3.13117 D150 -3.13602 -0.00012 -0.00066 0.00204 0.00138 -3.13463 D151 0.03570 -0.00010 -0.00090 0.00431 0.00340 0.03910 D152 0.01979 -0.00010 -0.00060 0.00645 0.00585 0.02565 D153 -3.09168 -0.00009 -0.00084 0.00871 0.00787 -3.08381 D154 -0.02203 -0.00006 -0.00010 0.00134 0.00123 -0.02080 D155 3.12483 -0.00010 -0.00099 0.00201 0.00102 3.12584 D156 3.12733 -0.00002 0.00013 0.00254 0.00267 3.13000 D157 -0.00899 -0.00006 -0.00076 0.00321 0.00245 -0.00654 D158 0.01669 -0.00003 -0.00047 0.00207 0.00160 0.01828 D159 -3.13041 -0.00003 -0.00087 0.00204 0.00116 -3.12924 D160 -3.13021 0.00001 0.00043 0.00139 0.00181 -3.12840 D161 0.00589 0.00001 0.00002 0.00136 0.00138 0.00726 D162 0.00673 0.00005 0.00051 -0.00113 -0.00062 0.00611 D163 3.13297 0.00004 0.00046 -0.00204 -0.00157 3.13140 D164 -3.12934 0.00005 0.00091 -0.00110 -0.00018 -3.12953 D165 -0.00310 0.00004 0.00087 -0.00200 -0.00114 -0.00424 D166 -0.02521 0.00002 0.00004 -0.00317 -0.00313 -0.02834 D167 3.08610 0.00000 0.00031 -0.00547 -0.00516 3.08094 D168 3.13161 0.00004 0.00009 -0.00231 -0.00221 3.12940 D169 -0.04027 0.00002 0.00036 -0.00461 -0.00424 -0.04451 Item Value Threshold Converged? Maximum Force 0.002062 0.000450 NO RMS Force 0.000352 0.000300 NO Maximum Displacement 0.631063 0.001800 NO RMS Displacement 0.105151 0.001200 NO Predicted change in Energy=-4.558674D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C24H25OP Framework group C1[X(C24H25OP)] Deg. of freedom 147 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 0.009245 0.022035 -0.184343 2 6 0 -0.843664 0.080366 -1.853333 3 6 0 -2.224812 0.179189 -1.208127 4 6 0 -3.189116 -1.013402 -1.420455 5 6 0 -4.581219 -0.490591 -0.972087 6 6 0 -4.444393 1.059092 -0.890576 7 6 0 -3.117094 1.367949 -1.603551 8 1 0 -3.257140 1.370055 -2.694013 9 1 0 -2.680315 2.332494 -1.324448 10 1 0 -5.297657 1.582880 -1.334394 11 1 0 -4.370821 1.373849 0.155260 12 1 0 -5.358633 -0.786726 -1.684677 13 1 0 -4.871403 -0.905977 -0.001894 14 1 0 -2.861359 -1.901042 -0.872797 15 1 0 -3.207965 -1.276525 -2.485534 16 8 0 -1.791598 0.293335 0.156409 17 1 0 -0.632405 -0.806630 -2.458863 18 1 0 -0.521559 0.957687 -2.425754 19 6 0 1.739721 -0.131349 -1.040825 20 6 0 2.606216 0.960083 -1.213635 21 6 0 3.715120 0.886317 -2.061815 22 6 0 3.987067 -0.284894 -2.766677 23 6 0 3.132322 -1.379323 -2.624469 24 6 0 2.022837 -1.293826 -1.783504 25 1 0 1.373599 -2.163006 -1.693736 26 1 0 3.327378 -2.299505 -3.169514 27 1 0 4.853443 -0.345710 -3.419775 28 1 0 4.366035 1.750286 -2.170406 29 1 0 2.421005 1.886870 -0.680803 30 6 0 0.088637 -1.525443 0.857374 31 6 0 1.306074 -2.174023 1.127658 32 6 0 1.357607 -3.274732 1.984593 33 6 0 0.194946 -3.751326 2.588376 34 6 0 -1.017850 -3.108419 2.340410 35 6 0 -1.070447 -2.002719 1.492370 36 1 0 -1.998337 -1.473294 1.327803 37 1 0 -1.929104 -3.461061 2.815786 38 1 0 0.234237 -4.611974 3.250873 39 1 0 2.311458 -3.759458 2.173822 40 1 0 2.224710 -1.833344 0.665956 41 6 0 0.434807 1.475683 0.884648 42 6 0 1.547304 1.411904 1.738307 43 6 0 1.872527 2.484863 2.564484 44 6 0 1.104621 3.651875 2.533650 45 6 0 -0.000634 3.727125 1.687814 46 6 0 -0.343840 2.640250 0.880703 47 1 0 -1.235273 2.682179 0.267238 48 1 0 -0.611765 4.625080 1.661020 49 1 0 1.366766 4.492269 3.170648 50 1 0 2.728969 2.410470 3.228893 51 1 0 2.159808 0.515034 1.765174 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2124909 0.1734043 0.1567594 Standard basis: 6-31G(d) (6D, 7F) There are 444 symmetry adapted cartesian basis functions of A symmetry. There are 444 symmetry adapted basis functions of A symmetry. 444 basis functions, 852 primitive gaussians, 444 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2522.5039359435 Hartrees. NAtoms= 51 NActive= 51 NUniq= 51 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= 444 RedAO= T EigKep= 4.79D-04 NBF= 444 NBsUse= 444 1.00D-06 EigRej= -1.00D+00 NBFU= 444 Initial guess from the checkpoint file: "/scratch/webmo-5066/610391/Gau-1195.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999892 0.010327 -0.007265 -0.007492 Ang= 1.68 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1346.14297112 A.U. after 12 cycles NFock= 12 Conv=0.61D-08 -V/T= 2.0083 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 0.002115243 -0.002613914 -0.003721212 2 6 -0.000195360 -0.001894585 0.001955994 3 6 -0.000736846 0.000507259 0.000971904 4 6 0.000851172 0.000708416 -0.001214403 5 6 0.000160864 -0.000459717 -0.000118403 6 6 -0.000271977 0.000396152 0.000680025 7 6 0.000818749 -0.000265529 -0.000382956 8 1 -0.000066490 0.000019680 -0.000062230 9 1 0.000291925 0.000067888 -0.000016516 10 1 0.000050750 -0.000015645 0.000059561 11 1 -0.000188806 0.000010695 -0.000080743 12 1 -0.000195446 -0.000006184 0.000175315 13 1 -0.000059369 -0.000048614 -0.000210432 14 1 -0.000206099 -0.000335411 -0.000270594 15 1 -0.000197697 0.000370124 0.000207630 16 8 -0.002879479 0.001818360 0.001492126 17 1 0.000218950 -0.000008519 0.000641824 18 1 0.000583914 0.000048840 -0.000532219 19 6 0.000143594 0.001723749 0.001834716 20 6 0.000122023 -0.001096926 0.000172888 21 6 -0.000793179 0.000185456 0.000007887 22 6 0.000079309 0.000360198 -0.000579418 23 6 0.000232333 -0.000425392 -0.000081216 24 6 -0.000846050 0.000019345 0.000181475 25 1 0.000125965 0.000203933 0.000153416 26 1 -0.000180643 -0.000061048 0.000137462 27 1 -0.000072543 0.000243762 0.000210514 28 1 0.000005234 0.000147246 -0.000238911 29 1 -0.000094812 0.000488779 0.000175216 30 6 0.000147578 0.000919023 -0.000199164 31 6 -0.000667427 -0.000734280 -0.000253689 32 6 -0.000118553 0.000616371 0.000213348 33 6 0.000377395 -0.000365971 0.000290448 34 6 -0.000183254 -0.000511965 -0.000347400 35 6 -0.000205860 0.000543577 -0.000149889 36 1 0.000537003 -0.000238910 0.000506619 37 1 0.000147490 -0.000187108 0.000061208 38 1 -0.000085801 -0.000104672 -0.000081810 39 1 -0.000139106 -0.000049887 -0.000237872 40 1 0.000542321 -0.000095468 -0.000279668 41 6 0.001212361 0.000520838 -0.000294521 42 6 -0.000829136 -0.001235632 0.001161768 43 6 0.000973246 0.000652822 -0.000642895 44 6 -0.000866730 -0.000135097 -0.000739641 45 6 -0.000082656 -0.000193398 0.000916841 46 6 -0.000376947 -0.000349473 -0.000226386 47 1 -0.000198317 0.000210725 -0.000585677 48 1 0.000269538 0.000181308 -0.000361053 49 1 0.000286567 0.000038028 -0.000044529 50 1 0.000104527 -0.000012045 -0.000300268 51 1 0.000340530 0.000442819 0.000045533 ------------------------------------------------------------------- Cartesian Forces: Max 0.003721212 RMS 0.000724833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002030249 RMS 0.000405433 Search for a local minimum. Step number 46 out of a maximum of 306 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 45 46 DE= -1.63D-04 DEPred=-4.56D-04 R= 3.58D-01 Trust test= 3.58D-01 RLast= 8.41D-01 DXMaxT set to 7.62D-01 ITU= 0 -1 0 1 1 1 -1 1 1 1 -1 1 -1 1 -1 1 1 1 -1 1 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00028 0.00091 0.00183 0.00569 0.00735 Eigenvalues --- 0.00945 0.01441 0.01653 0.01846 0.01928 Eigenvalues --- 0.02028 0.02128 0.02619 0.02687 0.02802 Eigenvalues --- 0.02841 0.02844 0.02852 0.02854 0.02854 Eigenvalues --- 0.02855 0.02856 0.02856 0.02857 0.02857 Eigenvalues --- 0.02857 0.02858 0.02858 0.02859 0.02865 Eigenvalues --- 0.02874 0.02875 0.02890 0.02917 0.02977 Eigenvalues --- 0.03080 0.03381 0.03803 0.04104 0.04323 Eigenvalues --- 0.04617 0.04808 0.04901 0.04995 0.05212 Eigenvalues --- 0.05385 0.05435 0.05573 0.05798 0.06245 Eigenvalues --- 0.06830 0.07008 0.07095 0.07384 0.07429 Eigenvalues --- 0.08793 0.09065 0.10655 0.11149 0.11619 Eigenvalues --- 0.12684 0.13403 0.15357 0.15829 0.15888 Eigenvalues --- 0.15991 0.15994 0.15999 0.16000 0.16000 Eigenvalues --- 0.16001 0.16010 0.16021 0.16057 0.16105 Eigenvalues --- 0.16135 0.16179 0.16455 0.18967 0.19547 Eigenvalues --- 0.19845 0.21318 0.21888 0.21978 0.22002 Eigenvalues --- 0.22011 0.22021 0.22083 0.22347 0.22685 Eigenvalues --- 0.23439 0.23807 0.24493 0.25567 0.26498 Eigenvalues --- 0.27399 0.27859 0.28214 0.29194 0.29513 Eigenvalues --- 0.30501 0.30852 0.31520 0.31953 0.31973 Eigenvalues --- 0.31998 0.32096 0.32112 0.32193 0.32217 Eigenvalues --- 0.32301 0.32349 0.32619 0.32951 0.33239 Eigenvalues --- 0.33243 0.33246 0.33250 0.33254 0.33259 Eigenvalues --- 0.33262 0.33271 0.33408 0.33645 0.33838 Eigenvalues --- 0.34166 0.34925 0.36903 0.41576 0.50436 Eigenvalues --- 0.50604 0.50628 0.51130 0.51204 0.51682 Eigenvalues --- 0.55728 0.55989 0.56133 0.56664 0.56672 Eigenvalues --- 0.56724 0.56768 0.56786 0.56809 0.56873 Eigenvalues --- 0.57119 0.57236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-5.06965615D-04. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56008 -0.86513 0.96023 -0.02818 0.48999 RFO-DIIS coefs: -0.17894 0.02047 0.92073 -0.87925 0.00000 Iteration 1 RMS(Cart)= 0.07085626 RMS(Int)= 0.00255776 Iteration 2 RMS(Cart)= 0.00431838 RMS(Int)= 0.00117981 Iteration 3 RMS(Cart)= 0.00003978 RMS(Int)= 0.00117978 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00117978 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.54362 0.00203 0.03182 -0.00069 0.03391 3.57753 R2 3.50122 -0.00176 -0.03671 -0.00246 -0.03688 3.46434 R3 3.66024 0.00173 -0.00208 0.00480 0.00271 3.66295 R4 3.52836 0.00021 -0.00685 -0.00019 -0.00704 3.52132 R5 3.50336 0.00128 0.01541 0.00171 0.01711 3.52047 R6 2.88679 -0.00131 -0.00747 0.00043 -0.01001 2.87677 R7 2.06842 0.00015 -0.00048 0.00060 0.00012 2.06853 R8 2.07105 0.00006 0.00000 0.00000 0.00000 2.07105 R9 2.92587 -0.00116 -0.00979 -0.00064 -0.01041 2.91545 R10 2.90654 0.00060 0.00151 -0.00053 0.00170 2.90824 R11 2.71402 -0.00068 0.00560 -0.00150 0.00068 2.71470 R12 2.93505 -0.00017 0.00118 -0.00160 -0.00119 2.93386 R13 2.06600 0.00047 0.00014 0.00057 0.00072 2.06672 R14 2.07352 0.00037 0.00182 -0.00016 0.00166 2.07518 R15 2.94390 0.00005 0.00369 0.00094 0.00417 2.94808 R16 2.06996 0.00015 -0.00109 0.00080 -0.00029 2.06967 R17 2.06839 0.00012 0.00031 -0.00022 0.00010 2.06849 R18 2.90640 -0.00019 0.00123 -0.00026 0.00149 2.90789 R19 2.06956 0.00007 -0.00018 0.00009 -0.00009 2.06947 R20 2.06859 -0.00002 -0.00056 0.00022 -0.00034 2.06825 R21 2.07760 -0.00003 0.00026 -0.00052 -0.00025 2.07735 R22 2.06925 0.00015 0.00045 0.00036 0.00082 2.07006 R23 2.65364 -0.00001 -0.00145 0.00008 -0.00139 2.65225 R24 2.66115 0.00080 0.00104 0.00067 0.00170 2.66284 R25 2.64192 0.00076 0.00043 0.00123 0.00166 2.64357 R26 2.05029 0.00001 0.00013 -0.00011 0.00002 2.05030 R27 2.63379 -0.00035 -0.00086 -0.00004 -0.00089 2.63291 R28 2.05444 0.00024 0.00040 0.00022 0.00062 2.05506 R29 2.63790 0.00043 0.00059 0.00073 0.00133 2.63923 R30 2.05350 0.00021 0.00035 0.00021 0.00056 2.05407 R31 2.63581 0.00008 -0.00060 0.00025 -0.00035 2.63546 R32 2.05438 0.00023 0.00039 0.00028 0.00067 2.05506 R33 2.05715 -0.00012 -0.00084 0.00023 -0.00062 2.05653 R34 2.65630 0.00046 -0.00100 0.00064 -0.00037 2.65593 R35 2.65538 0.00055 0.00004 0.00059 0.00062 2.65600 R36 2.63788 -0.00010 -0.00050 0.00014 -0.00036 2.63752 R37 2.04678 -0.00033 0.00046 -0.00055 -0.00009 2.04669 R38 2.63444 0.00053 0.00045 0.00074 0.00119 2.63563 R39 2.05329 0.00025 0.00048 0.00025 0.00073 2.05402 R40 2.63594 -0.00011 -0.00014 0.00013 -0.00001 2.63593 R41 2.05378 0.00015 0.00020 0.00014 0.00034 2.05412 R42 2.63514 0.00068 0.00081 0.00069 0.00150 2.63665 R43 2.05340 0.00025 0.00042 0.00026 0.00068 2.05408 R44 2.04261 0.00069 0.00234 0.00027 0.00261 2.04522 R45 2.65266 0.00002 -0.00170 0.00083 -0.00087 2.65179 R46 2.64732 -0.00041 -0.00005 -0.00090 -0.00095 2.64637 R47 2.63180 0.00131 0.00276 0.00079 0.00355 2.63535 R48 2.05299 -0.00050 -0.00033 -0.00091 -0.00124 2.05175 R49 2.64058 -0.00071 -0.00190 0.00007 -0.00183 2.63875 R50 2.05317 0.00024 0.00049 0.00029 0.00078 2.05395 R51 2.63391 0.00046 0.00184 -0.00003 0.00182 2.63573 R52 2.05342 0.00019 0.00033 0.00022 0.00055 2.05397 R53 2.63921 0.00015 -0.00148 0.00113 -0.00035 2.63886 R54 2.05322 0.00026 0.00066 0.00024 0.00090 2.05412 R55 2.04645 -0.00062 0.00006 -0.00064 -0.00057 2.04588 A1 1.28392 -0.00081 -0.00059 -0.00136 -0.00562 1.27830 A2 1.58606 -0.00094 0.00001 -0.00223 -0.00699 1.57906 A3 2.14325 -0.00005 -0.05928 0.00113 -0.05867 2.08457 A4 2.20586 0.00092 0.07650 0.00150 0.07967 2.28553 A5 2.86248 -0.00180 -0.03282 -0.00374 -0.03197 2.83052 A6 1.63091 0.00024 0.02936 0.00017 0.02740 1.65831 A7 1.57305 0.00064 -0.01311 0.00009 -0.01453 1.55852 A8 1.71438 0.00107 0.01892 0.00295 0.02056 1.73494 A9 1.68301 0.00033 -0.00883 0.00168 -0.00180 1.68121 A10 1.89483 -0.00095 -0.01868 -0.00317 -0.02312 1.87171 A11 1.60813 -0.00007 -0.00980 0.00103 -0.00628 1.60184 A12 1.95993 0.00036 0.01844 -0.00226 0.01612 1.97605 A13 1.93488 -0.00020 -0.00472 0.00068 -0.00553 1.92935 A14 2.04945 -0.00001 0.00065 -0.00036 -0.00189 2.04756 A15 2.02032 -0.00025 -0.01030 0.00041 -0.00949 2.01083 A16 1.87867 0.00016 0.00495 0.00041 0.00622 1.88489 A17 2.04356 -0.00016 0.00182 -0.00081 0.00211 2.04567 A18 2.05547 0.00055 0.00654 0.00196 0.01014 2.06561 A19 1.70491 -0.00032 -0.00091 -0.00268 -0.00522 1.69969 A20 1.77088 -0.00010 -0.00276 0.00160 -0.00335 1.76753 A21 1.95992 -0.00000 0.00145 -0.00017 0.00136 1.96128 A22 1.93673 0.00003 -0.00657 -0.00006 -0.00537 1.93136 A23 1.83316 0.00054 0.00300 -0.00017 -0.00249 1.83067 A24 1.94977 -0.00025 0.00754 0.00034 0.00973 1.95950 A25 1.90553 -0.00025 -0.01468 0.00253 -0.01097 1.89456 A26 1.97947 -0.00018 0.00654 -0.00175 0.00650 1.98597 A27 1.92361 -0.00003 -0.00454 0.00056 -0.00301 1.92059 A28 1.87202 0.00016 0.00134 -0.00128 -0.00065 1.87137 A29 1.84547 -0.00028 0.00067 -0.00046 -0.00559 1.83988 A30 1.93620 -0.00001 -0.00303 0.00190 0.00056 1.93675 A31 1.94525 0.00000 -0.00055 -0.00142 -0.00056 1.94469 A32 1.94476 0.00012 0.00564 0.00180 0.00921 1.95396 A33 1.93309 0.00014 -0.00415 -0.00075 -0.00341 1.92968 A34 1.86072 0.00003 0.00176 -0.00102 -0.00008 1.86063 A35 1.82483 0.00008 0.00910 0.00089 0.00587 1.83070 A36 1.96723 0.00004 0.00102 -0.00056 0.00210 1.96933 A37 1.91976 -0.00011 -0.00490 0.00022 -0.00392 1.91584 A38 1.96977 0.00001 -0.00027 -0.00058 0.00031 1.97008 A39 1.90409 -0.00010 -0.00432 0.00066 -0.00240 1.90168 A40 1.87761 0.00007 -0.00088 -0.00054 -0.00214 1.87547 A41 1.79904 -0.00001 0.00341 -0.00174 -0.00040 1.79863 A42 1.90749 -0.00015 -0.00231 0.00021 -0.00182 1.90567 A43 1.96479 0.00024 -0.00193 0.00123 0.00027 1.96506 A44 1.92863 -0.00010 0.00111 0.00226 0.00354 1.93217 A45 1.98556 0.00001 -0.00184 -0.00128 -0.00215 1.98341 A46 1.87752 -0.00000 0.00148 -0.00056 0.00058 1.87810 A47 1.67781 0.00122 0.01228 0.00246 0.01783 1.69564 A48 2.14618 0.00063 0.00362 0.00030 0.00406 2.15023 A49 2.06939 0.00012 0.00110 0.00140 0.00264 2.07203 A50 2.04053 -0.00070 0.00053 -0.00095 -0.00036 2.04017 A51 2.12127 0.00042 -0.00018 0.00075 0.00053 2.12180 A52 2.09226 0.00022 0.00157 0.00097 0.00256 2.09482 A53 2.06965 -0.00065 -0.00139 -0.00172 -0.00309 2.06656 A54 2.10125 0.00006 0.00032 -0.00015 0.00017 2.10143 A55 2.08699 -0.00009 -0.00090 -0.00011 -0.00101 2.08598 A56 2.09494 0.00002 0.00058 0.00026 0.00084 2.09578 A57 2.08041 -0.00022 -0.00028 -0.00043 -0.00069 2.07972 A58 2.10197 0.00008 -0.00024 0.00052 0.00027 2.10224 A59 2.10080 0.00014 0.00051 -0.00010 0.00041 2.10121 A60 2.09489 0.00013 0.00035 0.00030 0.00064 2.09553 A61 2.09749 -0.00007 0.00001 -0.00016 -0.00015 2.09734 A62 2.09080 -0.00006 -0.00036 -0.00013 -0.00049 2.09031 A63 2.12762 0.00030 -0.00064 0.00042 -0.00026 2.12737 A64 2.08945 -0.00019 0.00044 -0.00053 -0.00008 2.08938 A65 2.06596 -0.00011 0.00021 0.00014 0.00036 2.06632 A66 2.12530 0.00095 0.00565 0.00256 0.00825 2.13355 A67 2.09274 -0.00056 -0.00539 -0.00233 -0.00767 2.08507 A68 2.06100 -0.00040 0.00051 -0.00043 0.00010 2.06111 A69 2.11046 0.00023 -0.00010 0.00021 0.00010 2.11056 A70 2.10306 -0.00026 -0.00226 -0.00064 -0.00289 2.10017 A71 2.06962 0.00004 0.00238 0.00045 0.00283 2.07246 A72 2.09979 0.00010 0.00006 0.00009 0.00015 2.09994 A73 2.08414 -0.00000 0.00018 0.00015 0.00033 2.08447 A74 2.09925 -0.00010 -0.00023 -0.00024 -0.00047 2.09878 A75 2.08354 -0.00004 0.00020 -0.00008 0.00012 2.08365 A76 2.09970 -0.00004 -0.00046 -0.00018 -0.00064 2.09906 A77 2.09993 0.00008 0.00025 0.00026 0.00051 2.10044 A78 2.10176 -0.00006 -0.00051 -0.00008 -0.00059 2.10118 A79 2.09647 0.00005 0.00033 0.00021 0.00054 2.09702 A80 2.08490 0.00001 0.00018 -0.00012 0.00006 2.08496 A81 2.10951 0.00017 -0.00020 0.00029 0.00007 2.10959 A82 2.06342 0.00021 0.00516 -0.00049 0.00467 2.06809 A83 2.10987 -0.00038 -0.00490 0.00024 -0.00466 2.10521 A84 2.09089 -0.00117 -0.00202 -0.00325 -0.00526 2.08563 A85 2.12071 0.00148 0.00278 0.00287 0.00566 2.12636 A86 2.07144 -0.00032 -0.00072 0.00030 -0.00041 2.07103 A87 2.10695 0.00021 0.00100 -0.00037 0.00064 2.10758 A88 2.09367 -0.00003 0.00085 0.00039 0.00125 2.09492 A89 2.08253 -0.00018 -0.00183 -0.00003 -0.00186 2.08067 A90 2.09672 -0.00014 -0.00062 0.00001 -0.00061 2.09611 A91 2.08759 0.00026 0.00030 0.00089 0.00119 2.08878 A92 2.09887 -0.00012 0.00032 -0.00090 -0.00058 2.09829 A93 2.08778 -0.00018 -0.00070 0.00015 -0.00055 2.08724 A94 2.09487 0.00029 0.00203 0.00038 0.00241 2.09727 A95 2.10052 -0.00011 -0.00133 -0.00053 -0.00187 2.09866 A96 2.09851 0.00020 0.00076 -0.00012 0.00064 2.09915 A97 2.10088 -0.00052 -0.00245 -0.00140 -0.00384 2.09704 A98 2.08368 0.00032 0.00168 0.00152 0.00320 2.08688 A99 2.10450 0.00022 0.00032 0.00003 0.00035 2.10484 A100 2.08439 0.00005 -0.00046 0.00062 0.00017 2.08456 A101 2.09385 -0.00027 0.00023 -0.00068 -0.00045 2.09340 D1 -0.08041 0.00011 0.00494 -0.00266 0.00334 -0.07708 D2 -2.19042 0.00005 0.00415 -0.00211 0.00397 -2.18645 D3 1.99056 -0.00025 -0.01219 -0.00157 -0.01122 1.97934 D4 3.12640 0.00052 0.07222 -0.00158 0.06645 -3.09034 D5 1.01639 0.00046 0.07144 -0.00104 0.06708 1.08347 D6 -1.08582 0.00016 0.05509 -0.00049 0.05190 -1.03392 D7 1.37453 -0.00013 0.05814 -0.00380 0.05402 1.42855 D8 -0.73548 -0.00019 0.05735 -0.00325 0.05465 -0.68083 D9 -2.83768 -0.00049 0.04101 -0.00271 0.03946 -2.79822 D10 -1.43506 0.00035 0.07280 -0.00097 0.06920 -1.36586 D11 2.73812 0.00029 0.07201 -0.00042 0.06983 2.80795 D12 0.63591 -0.00001 0.05566 0.00012 0.05465 0.69056 D13 0.08598 -0.00012 -0.00549 0.00292 -0.00369 0.08229 D14 0.32476 -0.00008 0.18289 0.00377 0.18889 0.51365 D15 -2.06484 -0.00009 0.06471 0.00163 0.06560 -1.99924 D16 2.32276 0.00082 0.08448 0.00480 0.08938 2.41214 D17 1.73683 0.00037 0.09142 0.00116 0.09445 1.83128 D18 -1.14893 0.00023 0.06339 -0.00219 0.06308 -1.08585 D19 1.50796 0.00040 -0.08650 0.00046 -0.08859 1.41937 D20 -1.37781 0.00026 -0.11453 -0.00290 -0.11995 -1.49776 D21 -2.39368 0.00027 0.03302 0.00223 0.03565 -2.35803 D22 1.00374 0.00014 0.00500 -0.00112 0.00428 1.00803 D23 -0.47593 -0.00045 0.01502 -0.00019 0.01510 -0.46083 D24 2.92149 -0.00059 -0.01301 -0.00354 -0.01627 2.90522 D25 1.99511 0.00041 -0.05093 0.00627 -0.04581 1.94930 D26 -1.24607 0.00035 -0.03989 0.00380 -0.03724 -1.28331 D27 -3.02033 -0.00040 -0.03354 0.00459 -0.02951 -3.04985 D28 0.02167 -0.00046 -0.02250 0.00212 -0.02094 0.00073 D29 0.31257 0.00085 -0.04769 0.00676 -0.03734 0.27523 D30 -2.92861 0.00079 -0.03665 0.00429 -0.02877 -2.95738 D31 -1.42694 0.00029 -0.04043 0.00452 -0.03778 -1.46472 D32 1.61506 0.00023 -0.02940 0.00206 -0.02921 1.58585 D33 -2.62764 -0.00026 -0.03957 -0.00446 -0.04194 -2.66958 D34 0.53285 -0.00011 -0.04367 0.00052 -0.04105 0.49179 D35 2.44213 0.00052 0.00903 -0.00239 0.00398 2.44611 D36 -0.68057 0.00067 0.00494 0.00259 0.00487 -0.67570 D37 -0.95455 -0.00102 -0.03138 -0.00572 -0.03681 -0.99135 D38 2.20594 -0.00087 -0.03547 -0.00074 -0.03592 2.17002 D39 0.80716 0.00008 -0.01742 -0.00252 -0.01967 0.78749 D40 -2.31555 0.00022 -0.02151 0.00246 -0.01878 -2.33432 D41 -1.99276 0.00010 -0.00916 0.00560 -0.00454 -1.99731 D42 2.17089 -0.00012 -0.01303 0.00222 -0.01105 2.15984 D43 0.10046 -0.00019 -0.00723 0.00323 -0.00544 0.09502 D44 0.04156 0.00047 0.00654 0.00348 0.00992 0.05147 D45 -2.07797 0.00025 0.00267 0.00009 0.00341 -2.07457 D46 2.13478 0.00018 0.00848 0.00111 0.00902 2.14379 D47 2.29315 0.00043 0.00407 0.00416 0.00749 2.30065 D48 0.17362 0.00022 0.00019 0.00077 0.00099 0.17461 D49 -1.89682 0.00015 0.00600 0.00179 0.00660 -1.89022 D50 -2.90535 -0.00040 -0.04488 -0.00314 -0.04863 -2.95397 D51 1.22487 -0.00039 -0.05926 -0.00109 -0.06071 1.16416 D52 -0.84275 -0.00027 -0.05633 -0.00134 -0.05874 -0.90149 D53 -0.64305 0.00013 -0.03721 0.00021 -0.03659 -0.67964 D54 -2.79602 0.00015 -0.05159 0.00226 -0.04867 -2.84470 D55 1.41955 0.00027 -0.04865 0.00202 -0.04671 1.37284 D56 1.42585 0.00011 -0.04589 0.00099 -0.04420 1.38165 D57 -0.72712 0.00013 -0.06028 0.00304 -0.05628 -0.78340 D58 -2.79474 0.00025 -0.05734 0.00279 -0.05432 -2.84905 D59 3.04233 -0.00021 0.00864 0.00141 0.00962 3.05194 D60 0.99098 -0.00003 0.00660 -0.00037 0.00657 0.99755 D61 -1.09415 -0.00008 0.00747 -0.00059 0.00690 -1.08726 D62 0.78756 -0.00030 0.00391 -0.00022 0.00260 0.79015 D63 -1.26380 -0.00012 0.00187 -0.00201 -0.00045 -1.26424 D64 2.93426 -0.00017 0.00274 -0.00222 -0.00012 2.93414 D65 -1.29792 -0.00026 0.00672 -0.00088 0.00526 -1.29266 D66 2.93391 -0.00008 0.00467 -0.00267 0.00222 2.93612 D67 0.84878 -0.00013 0.00554 -0.00288 0.00254 0.85132 D68 -0.10219 0.00006 0.00557 -0.00337 0.00334 -0.09886 D69 2.05327 -0.00030 0.00777 -0.00595 0.00335 2.05662 D70 -2.26157 -0.00040 0.00128 -0.00411 -0.00322 -2.26478 D71 0.25953 0.00009 0.05573 -0.00121 0.05418 0.31371 D72 2.37037 0.00006 0.06102 0.00173 0.06216 2.43252 D73 -1.84225 0.00009 0.06095 0.00077 0.06205 -1.78020 D74 2.39336 0.00004 0.07101 -0.00194 0.06845 2.46181 D75 -1.77899 0.00001 0.07630 0.00101 0.07643 -1.70256 D76 0.29158 0.00004 0.07622 0.00004 0.07632 0.36790 D77 -1.79081 0.00010 0.07397 -0.00437 0.06986 -1.72095 D78 0.32003 0.00007 0.07926 -0.00142 0.07784 0.39787 D79 2.39059 0.00010 0.07918 -0.00238 0.07773 2.46833 D80 0.22617 -0.00006 -0.05221 0.00119 -0.05083 0.17534 D81 2.37190 0.00003 -0.04587 0.00074 -0.04526 2.32664 D82 -1.81605 0.00007 -0.04974 -0.00016 -0.04931 -1.86536 D83 -1.87910 0.00006 -0.05175 -0.00183 -0.05315 -1.93225 D84 0.26663 0.00014 -0.04541 -0.00228 -0.04759 0.21905 D85 2.36187 0.00018 -0.04928 -0.00318 -0.05164 2.31023 D86 2.33587 -0.00015 -0.05509 -0.00122 -0.05675 2.27912 D87 -1.80158 -0.00006 -0.04875 -0.00167 -0.05118 -1.85277 D88 0.29365 -0.00002 -0.05262 -0.00257 -0.05523 0.23842 D89 -0.63093 0.00030 0.03032 -0.00018 0.03089 -0.60004 D90 1.40547 0.00008 0.02998 0.00013 0.03015 1.43562 D91 -2.76373 0.00001 0.03142 0.00018 0.03201 -2.73172 D92 -2.77502 0.00019 0.02305 0.00025 0.02416 -2.75086 D93 -0.73861 -0.00003 0.02271 0.00057 0.02342 -0.71519 D94 1.37537 -0.00010 0.02415 0.00061 0.02528 1.40065 D95 1.42206 0.00016 0.02731 0.00085 0.02829 1.45035 D96 -2.82472 -0.00006 0.02697 0.00117 0.02755 -2.79717 D97 -0.71074 -0.00013 0.02841 0.00121 0.02941 -0.68133 D98 -2.91305 -0.00036 -0.02467 -0.00561 -0.03028 -2.94333 D99 0.22955 -0.00033 -0.02628 -0.00622 -0.03250 0.19705 D100 -0.02334 -0.00012 0.00294 -0.00199 0.00095 -0.02239 D101 3.11926 -0.00009 0.00133 -0.00260 -0.00127 3.11798 D102 2.93286 0.00036 0.02364 0.00506 0.02868 2.96155 D103 -0.22737 0.00039 0.02364 0.00674 0.03037 -0.19700 D104 0.03166 0.00005 -0.00308 0.00175 -0.00133 0.03033 D105 -3.12857 0.00008 -0.00308 0.00343 0.00035 -3.12822 D106 0.00328 0.00012 -0.00055 0.00045 -0.00010 0.00318 D107 -3.13964 0.00008 -0.00045 0.00097 0.00053 -3.13911 D108 -3.13931 0.00009 0.00103 0.00106 0.00209 -3.13722 D109 0.00096 0.00005 0.00114 0.00158 0.00272 0.00368 D110 0.00968 -0.00003 -0.00184 0.00141 -0.00043 0.00926 D111 -3.13270 -0.00016 -0.00453 -0.00098 -0.00551 -3.13821 D112 -3.13059 0.00001 -0.00194 0.00089 -0.00105 -3.13164 D113 0.01022 -0.00013 -0.00463 -0.00150 -0.00613 0.00408 D114 -0.00161 -0.00005 0.00171 -0.00164 0.00007 -0.00154 D115 3.13777 -0.00007 0.00069 -0.00156 -0.00087 3.13690 D116 3.14078 0.00009 0.00441 0.00074 0.00515 -3.13726 D117 -0.00303 0.00007 0.00338 0.00083 0.00421 0.00118 D118 -0.01978 0.00003 0.00082 0.00002 0.00084 -0.01894 D119 3.14021 -0.00000 0.00081 -0.00163 -0.00082 3.13939 D120 3.12401 0.00005 0.00184 -0.00006 0.00178 3.12579 D121 0.00082 0.00002 0.00183 -0.00171 0.00012 0.00094 D122 3.06245 -0.00003 0.01401 -0.00250 0.01139 3.07385 D123 -0.08889 0.00022 0.01951 0.00079 0.02021 -0.06868 D124 0.01871 0.00004 0.00333 0.00004 0.00337 0.02208 D125 -3.13264 0.00029 0.00883 0.00333 0.01219 -3.12045 D126 -3.07249 -0.00006 -0.01202 0.00230 -0.00982 -3.08231 D127 0.03968 0.00006 -0.01058 0.00408 -0.00661 0.03307 D128 -0.02686 -0.00004 -0.00122 0.00010 -0.00111 -0.02797 D129 3.08531 0.00008 0.00021 0.00187 0.00210 3.08741 D130 0.00097 0.00000 -0.00258 0.00016 -0.00244 -0.00147 D131 3.13825 0.00011 0.00075 0.00144 0.00220 3.14045 D132 -3.13105 -0.00024 -0.00799 -0.00306 -0.01109 3.14104 D133 0.00623 -0.00014 -0.00466 -0.00178 -0.00646 -0.00023 D134 -0.01294 -0.00005 -0.00034 -0.00050 -0.00082 -0.01376 D135 3.13519 0.00002 0.00045 0.00082 0.00128 3.13647 D136 3.13300 -0.00015 -0.00370 -0.00179 -0.00550 3.12750 D137 -0.00205 -0.00009 -0.00291 -0.00048 -0.00340 -0.00546 D138 0.00483 0.00005 0.00242 0.00064 0.00307 0.00789 D139 -3.12641 0.00000 0.00164 -0.00003 0.00160 -3.12481 D140 3.13988 -0.00002 0.00163 -0.00068 0.00096 3.14084 D141 0.00864 -0.00006 0.00085 -0.00134 -0.00051 0.00814 D142 0.01544 0.00000 -0.00165 -0.00044 -0.00210 0.01334 D143 -3.09594 -0.00014 -0.00324 -0.00225 -0.00554 -3.10148 D144 -3.13644 0.00004 -0.00087 0.00022 -0.00064 -3.13708 D145 0.03536 -0.00010 -0.00246 -0.00159 -0.00408 0.03128 D146 -3.12438 0.00016 0.00068 0.00523 0.00590 -3.11849 D147 0.00794 0.00019 0.00391 0.00511 0.00901 0.01694 D148 -0.00115 0.00003 0.00468 0.00042 0.00510 0.00395 D149 3.13117 0.00007 0.00791 0.00030 0.00821 3.13938 D150 -3.13463 -0.00016 -0.00125 -0.00494 -0.00620 -3.14083 D151 0.03910 -0.00019 -0.00485 -0.00391 -0.00876 0.03034 D152 0.02565 -0.00000 -0.00529 0.00003 -0.00526 0.02038 D153 -3.08381 -0.00003 -0.00889 0.00106 -0.00783 -3.09163 D154 -0.02080 -0.00003 -0.00084 -0.00061 -0.00144 -0.02225 D155 3.12584 -0.00007 -0.00132 -0.00168 -0.00301 3.12283 D156 3.13000 -0.00007 -0.00405 -0.00049 -0.00455 3.12545 D157 -0.00654 -0.00010 -0.00454 -0.00157 -0.00611 -0.01265 D158 0.01828 -0.00000 -0.00248 0.00034 -0.00214 0.01614 D159 -3.12924 -0.00006 -0.00192 -0.00100 -0.00292 -3.13216 D160 -3.12840 0.00003 -0.00199 0.00142 -0.00057 -3.12896 D161 0.00726 -0.00002 -0.00143 0.00009 -0.00134 0.00592 D162 0.00611 0.00002 0.00185 0.00011 0.00196 0.00807 D163 3.13140 -0.00002 0.00150 0.00002 0.00152 3.13292 D164 -3.12953 0.00008 0.00128 0.00144 0.00272 -3.12681 D165 -0.00424 0.00004 0.00093 0.00135 0.00228 -0.00196 D166 -0.02834 -0.00003 0.00206 -0.00029 0.00176 -0.02657 D167 3.08094 -0.00000 0.00566 -0.00131 0.00435 3.08529 D168 3.12940 0.00001 0.00245 -0.00018 0.00227 3.13167 D169 -0.04451 0.00005 0.00606 -0.00119 0.00486 -0.03965 Item Value Threshold Converged? Maximum Force 0.002030 0.000450 NO RMS Force 0.000405 0.000300 NO Maximum Displacement 0.383345 0.001800 NO RMS Displacement 0.071430 0.001200 NO Predicted change in Energy=-1.599167D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C24H25OP Framework group C1[X(C24H25OP)] Deg. of freedom 147 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 0.010300 0.023858 -0.203618 2 6 0 -0.846738 -0.038168 -1.890519 3 6 0 -2.214414 0.173813 -1.256493 4 6 0 -3.227426 -0.985150 -1.360504 5 6 0 -4.576362 -0.379630 -0.887139 6 6 0 -4.392619 1.166700 -0.981338 7 6 0 -3.066373 1.362036 -1.736843 8 1 0 -3.221529 1.280025 -2.822030 9 1 0 -2.588345 2.328323 -1.542554 10 1 0 -5.237184 1.666184 -1.467654 11 1 0 -4.295178 1.589805 0.023328 12 1 0 -5.404638 -0.732303 -1.510913 13 1 0 -4.809606 -0.677206 0.140084 14 1 0 -2.913133 -1.862926 -0.788822 15 1 0 -3.300964 -1.291522 -2.412474 16 8 0 -1.762604 0.385900 0.090570 17 1 0 -0.680986 -0.979258 -2.424442 18 1 0 -0.496740 0.780144 -2.530036 19 6 0 1.741244 -0.148997 -1.058693 20 6 0 2.635988 0.922241 -1.206090 21 6 0 3.765387 0.825677 -2.025912 22 6 0 4.029606 -0.349179 -2.726705 23 6 0 3.146758 -1.424945 -2.608984 24 6 0 2.018265 -1.317000 -1.796686 25 1 0 1.347605 -2.171175 -1.726470 26 1 0 3.334736 -2.348167 -3.152083 27 1 0 4.908613 -0.426124 -3.361464 28 1 0 4.437828 1.675803 -2.113952 29 1 0 2.459325 1.853677 -0.678469 30 6 0 0.043842 -1.503518 0.863272 31 6 0 1.231364 -2.206826 1.128716 32 6 0 1.238813 -3.300331 1.996020 33 6 0 0.060883 -3.713636 2.618025 34 6 0 -1.121674 -3.013834 2.378214 35 6 0 -1.129959 -1.916117 1.517005 36 1 0 -2.037072 -1.347924 1.356880 37 1 0 -2.043642 -3.315576 2.868553 38 1 0 0.066696 -4.568303 3.289635 39 1 0 2.170864 -3.827331 2.183072 40 1 0 2.160717 -1.907528 0.659949 41 6 0 0.461910 1.467252 0.884161 42 6 0 1.546155 1.353918 1.767744 43 6 0 1.890152 2.408096 2.613435 44 6 0 1.170648 3.604037 2.570076 45 6 0 0.095531 3.729471 1.690436 46 6 0 -0.266370 2.663218 0.864522 47 1 0 -1.133386 2.747711 0.221689 48 1 0 -0.475898 4.653463 1.654890 49 1 0 1.443359 4.429458 3.222527 50 1 0 2.722396 2.294998 3.303320 51 1 0 2.124830 0.435910 1.802840 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2128392 0.1723490 0.1576205 Standard basis: 6-31G(d) (6D, 7F) There are 444 symmetry adapted cartesian basis functions of A symmetry. There are 444 symmetry adapted basis functions of A symmetry. 444 basis functions, 852 primitive gaussians, 444 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2522.0447362487 Hartrees. NAtoms= 51 NActive= 51 NUniq= 51 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= 444 RedAO= T EigKep= 4.82D-04 NBF= 444 NBsUse= 444 1.00D-06 EigRej= -1.00D+00 NBFU= 444 Initial guess from the checkpoint file: "/scratch/webmo-5066/610391/Gau-1195.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999923 0.003432 0.004172 0.011158 Ang= 1.42 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1346.14309836 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0083 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 0.001218570 -0.000418492 0.001405338 2 6 -0.000427697 0.000689416 -0.000093856 3 6 -0.000169279 0.000212749 0.000124273 4 6 0.000668320 -0.000433507 0.000332059 5 6 -0.000651224 0.000324668 -0.000078572 6 6 0.000232416 -0.000239223 0.000466656 7 6 0.000103262 0.000073027 -0.000673478 8 1 0.000091992 0.000010631 -0.000099810 9 1 0.000025419 -0.000065505 -0.000233547 10 1 -0.000169919 0.000021137 0.000248753 11 1 0.000084938 -0.000066868 -0.000013530 12 1 0.000152567 0.000239534 0.000228212 13 1 -0.000343513 0.000035004 -0.000371791 14 1 0.000270415 -0.000244114 -0.000312685 15 1 -0.000071261 -0.000255805 0.000078981 16 8 0.000157278 -0.000968450 -0.000747092 17 1 -0.000166898 0.000271440 -0.000192240 18 1 -0.000017327 0.000072448 0.000015470 19 6 -0.000372922 -0.000073346 -0.000473671 20 6 0.000079410 -0.000451624 -0.000031895 21 6 -0.000184500 0.000172042 0.000067173 22 6 0.000049199 0.000139931 -0.000117890 23 6 0.000069504 -0.000134939 0.000061442 24 6 -0.000150016 -0.000016329 -0.000070723 25 1 -0.000036643 -0.000008267 -0.000014580 26 1 0.000000401 0.000008665 -0.000016642 27 1 -0.000000262 -0.000032020 0.000006371 28 1 0.000000533 -0.000017513 -0.000009718 29 1 0.000167505 -0.000007824 -0.000054937 30 6 0.000137847 0.000243041 0.000195140 31 6 -0.000170177 -0.000044764 -0.000132613 32 6 -0.000062241 0.000156624 -0.000035955 33 6 0.000096636 -0.000069020 0.000064264 34 6 -0.000048369 -0.000065315 -0.000055118 35 6 0.000101200 0.000141261 0.000001388 36 1 -0.000065099 0.000074601 -0.000007794 37 1 -0.000011682 0.000020392 -0.000004095 38 1 -0.000003989 0.000006069 -0.000008904 39 1 0.000022193 -0.000030725 0.000014655 40 1 -0.000001225 -0.000000114 0.000051524 41 6 -0.000398871 0.000727822 0.000367642 42 6 -0.000373906 0.000025397 -0.000026602 43 6 0.000006522 -0.000013571 0.000014311 44 6 0.000001107 -0.000008178 0.000024282 45 6 0.000106334 -0.000011414 -0.000086585 46 6 0.000056236 -0.000015020 0.000109892 47 1 0.000009288 0.000064549 0.000050081 48 1 -0.000040981 -0.000002846 -0.000009698 49 1 0.000004613 -0.000011011 0.000004777 50 1 0.000007649 -0.000018674 0.000029496 51 1 0.000016646 -0.000005973 0.000011841 ------------------------------------------------------------------- Cartesian Forces: Max 0.001405338 RMS 0.000268934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000970068 RMS 0.000170689 Search for a local minimum. Step number 47 out of a maximum of 306 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 44 45 46 47 DE= -1.27D-04 DEPred=-1.60D-04 R= 7.96D-01 TightC=F SS= 1.41D+00 RLast= 5.05D-01 DXNew= 1.2821D+00 1.5155D+00 Trust test= 7.96D-01 RLast= 5.05D-01 DXMaxT set to 1.28D+00 ITU= 1 0 -1 0 1 1 1 -1 1 1 1 -1 1 -1 1 -1 1 1 1 -1 ITU= 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00034 0.00084 0.00139 0.00540 0.00729 Eigenvalues --- 0.00947 0.01422 0.01625 0.01808 0.01903 Eigenvalues --- 0.02020 0.02106 0.02608 0.02687 0.02775 Eigenvalues --- 0.02816 0.02842 0.02850 0.02854 0.02855 Eigenvalues --- 0.02855 0.02856 0.02856 0.02856 0.02857 Eigenvalues --- 0.02857 0.02858 0.02858 0.02859 0.02860 Eigenvalues --- 0.02869 0.02874 0.02902 0.02911 0.02961 Eigenvalues --- 0.03085 0.03294 0.03783 0.04140 0.04201 Eigenvalues --- 0.04624 0.04713 0.04892 0.04984 0.05272 Eigenvalues --- 0.05388 0.05428 0.05644 0.05917 0.06091 Eigenvalues --- 0.06830 0.07061 0.07110 0.07320 0.07414 Eigenvalues --- 0.08744 0.09073 0.10652 0.11160 0.11466 Eigenvalues --- 0.12856 0.13403 0.15065 0.15643 0.15882 Eigenvalues --- 0.15988 0.15991 0.15999 0.16000 0.16001 Eigenvalues --- 0.16004 0.16009 0.16021 0.16058 0.16113 Eigenvalues --- 0.16135 0.16181 0.16307 0.18481 0.19687 Eigenvalues --- 0.19874 0.20853 0.21880 0.21980 0.22002 Eigenvalues --- 0.22008 0.22021 0.22069 0.22328 0.22745 Eigenvalues --- 0.23447 0.23864 0.24787 0.25416 0.26440 Eigenvalues --- 0.27297 0.27731 0.28159 0.29154 0.29427 Eigenvalues --- 0.30438 0.30873 0.31515 0.31955 0.31985 Eigenvalues --- 0.31991 0.32067 0.32106 0.32188 0.32198 Eigenvalues --- 0.32320 0.32373 0.32565 0.32901 0.33239 Eigenvalues --- 0.33243 0.33246 0.33249 0.33253 0.33258 Eigenvalues --- 0.33262 0.33270 0.33352 0.33650 0.33843 Eigenvalues --- 0.34124 0.34896 0.36795 0.41556 0.50434 Eigenvalues --- 0.50604 0.50646 0.51152 0.51269 0.51697 Eigenvalues --- 0.55469 0.55877 0.56052 0.56449 0.56684 Eigenvalues --- 0.56742 0.56760 0.56777 0.56813 0.56846 Eigenvalues --- 0.57122 0.57262 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-2.76435306D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.33599 0.56115 -1.01555 0.50720 -0.05791 RFO-DIIS coefs: -0.31675 -0.14519 -0.25479 -0.10031 0.48614 Iteration 1 RMS(Cart)= 0.04513586 RMS(Int)= 0.00084525 Iteration 2 RMS(Cart)= 0.00143202 RMS(Int)= 0.00034814 Iteration 3 RMS(Cart)= 0.00000230 RMS(Int)= 0.00034814 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034814 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.57753 -0.00048 -0.00526 -0.00365 -0.00797 3.56955 R2 3.46434 -0.00002 0.01216 -0.00087 0.01206 3.47640 R3 3.66295 0.00018 0.00286 0.00055 0.00341 3.66636 R4 3.52132 -0.00041 -0.00285 0.00451 0.00167 3.52298 R5 3.52047 -0.00039 -0.00799 0.00074 -0.00725 3.51323 R6 2.87677 0.00059 0.00143 0.00241 0.00285 2.87962 R7 2.06853 -0.00005 -0.00075 0.00026 -0.00049 2.06805 R8 2.07105 0.00007 0.00113 -0.00031 0.00082 2.07187 R9 2.91545 0.00046 0.00300 0.00112 0.00437 2.91983 R10 2.90824 -0.00001 0.00191 -0.00134 0.00078 2.90903 R11 2.71470 0.00009 -0.00330 0.00205 -0.00242 2.71227 R12 2.93386 -0.00081 -0.00111 -0.00080 -0.00193 2.93194 R13 2.06672 0.00017 0.00067 -0.00010 0.00057 2.06729 R14 2.07518 0.00004 0.00000 -0.00015 -0.00014 2.07504 R15 2.94808 -0.00016 -0.00167 -0.00027 -0.00223 2.94585 R16 2.06967 0.00017 0.00071 -0.00013 0.00058 2.07025 R17 2.06849 0.00008 0.00007 0.00022 0.00029 2.06878 R18 2.90789 0.00015 -0.00162 0.00019 -0.00157 2.90632 R19 2.06947 0.00006 0.00030 -0.00002 0.00028 2.06975 R20 2.06825 0.00006 0.00049 -0.00002 0.00046 2.06871 R21 2.07735 -0.00011 -0.00006 0.00000 -0.00006 2.07729 R22 2.07006 0.00009 -0.00012 0.00014 0.00002 2.07009 R23 2.65225 -0.00026 -0.00128 0.00091 -0.00038 2.65187 R24 2.66284 0.00006 0.00038 -0.00005 0.00032 2.66316 R25 2.64357 0.00018 0.00056 0.00021 0.00077 2.64435 R26 2.05030 0.00016 0.00033 -0.00023 0.00010 2.05041 R27 2.63291 -0.00007 -0.00075 0.00043 -0.00030 2.63260 R28 2.05506 -0.00001 0.00016 -0.00011 0.00005 2.05512 R29 2.63923 0.00014 0.00054 -0.00009 0.00046 2.63969 R30 2.05407 -0.00002 0.00007 -0.00005 0.00002 2.05409 R31 2.63546 -0.00005 -0.00081 0.00054 -0.00027 2.63519 R32 2.05506 -0.00001 0.00010 -0.00005 0.00005 2.05511 R33 2.05653 0.00000 0.00000 0.00012 0.00012 2.05665 R34 2.65593 0.00015 0.00032 0.00060 0.00092 2.65685 R35 2.65600 -0.00016 -0.00046 0.00044 -0.00002 2.65598 R36 2.63752 -0.00005 -0.00089 0.00062 -0.00027 2.63725 R37 2.04669 -0.00001 0.00050 -0.00082 -0.00032 2.04637 R38 2.63563 0.00012 0.00046 -0.00009 0.00037 2.63600 R39 2.05402 -0.00002 0.00010 -0.00009 0.00000 2.05402 R40 2.63593 -0.00003 -0.00038 0.00013 -0.00026 2.63568 R41 2.05412 -0.00000 0.00005 0.00003 0.00008 2.05420 R42 2.63665 0.00005 0.00029 0.00008 0.00037 2.63701 R43 2.05408 -0.00002 0.00012 -0.00010 0.00002 2.05410 R44 2.04522 -0.00005 0.00018 -0.00064 -0.00045 2.04476 R45 2.65179 0.00006 -0.00017 0.00042 0.00025 2.65204 R46 2.64637 0.00009 -0.00214 0.00173 -0.00041 2.64595 R47 2.63535 -0.00004 0.00038 -0.00007 0.00032 2.63567 R48 2.05175 -0.00001 -0.00019 -0.00019 -0.00037 2.05138 R49 2.63875 0.00005 -0.00033 0.00022 -0.00011 2.63864 R50 2.05395 -0.00003 0.00001 -0.00003 -0.00003 2.05393 R51 2.63573 0.00002 0.00022 -0.00005 0.00016 2.63589 R52 2.05397 -0.00001 0.00000 0.00002 0.00002 2.05399 R53 2.63886 0.00007 -0.00083 0.00077 -0.00006 2.63880 R54 2.05412 -0.00004 0.00008 -0.00015 -0.00007 2.05405 R55 2.04588 0.00005 -0.00015 0.00016 0.00001 2.04589 A1 1.27830 0.00040 -0.00028 0.00167 0.00025 1.27855 A2 1.57906 0.00049 0.00450 -0.00151 0.00154 1.58060 A3 2.08457 0.00006 0.03240 0.00198 0.03419 2.11876 A4 2.28553 -0.00030 -0.04306 -0.00073 -0.04323 2.24230 A5 2.83052 0.00097 0.01260 -0.00030 0.01411 2.84462 A6 1.65831 -0.00034 -0.01415 0.00107 -0.01362 1.64469 A7 1.55852 -0.00002 0.00969 -0.00048 0.00844 1.56696 A8 1.73494 -0.00042 -0.00979 0.00011 -0.01031 1.72462 A9 1.68121 -0.00041 0.00241 -0.00076 0.00346 1.68468 A10 1.87171 0.00031 0.01087 -0.00052 0.00993 1.88164 A11 1.60184 -0.00026 0.00026 -0.00007 0.00067 1.60252 A12 1.97605 0.00006 0.00692 -0.00080 0.00620 1.98225 A13 1.92935 0.00003 -0.01140 0.00181 -0.01007 1.91928 A14 2.04756 0.00002 0.00427 0.00176 0.00534 2.05290 A15 2.01083 0.00026 0.00060 -0.00249 -0.00187 2.00897 A16 1.88489 -0.00012 -0.00111 -0.00012 -0.00088 1.88402 A17 2.04567 0.00004 -0.00676 0.00105 -0.00560 2.04006 A18 2.06561 0.00000 -0.00166 0.00016 -0.00117 2.06444 A19 1.69969 0.00017 0.00249 -0.00075 0.00131 1.70100 A20 1.76753 0.00005 0.00358 0.00164 0.00509 1.77262 A21 1.96128 -0.00016 -0.00042 -0.00100 -0.00149 1.95979 A22 1.93136 -0.00014 0.00288 -0.00154 0.00161 1.93297 A23 1.83067 -0.00006 0.00697 -0.00163 0.00509 1.83577 A24 1.95950 0.00008 -0.00705 0.00004 -0.00694 1.95256 A25 1.89456 0.00011 0.00483 0.00082 0.00587 1.90043 A26 1.98597 -0.00007 -0.00571 -0.00023 -0.00576 1.98021 A27 1.92059 -0.00010 0.00102 0.00077 0.00189 1.92248 A28 1.87137 0.00004 0.00027 0.00029 0.00043 1.87181 A29 1.83988 0.00037 0.00302 0.00161 0.00368 1.84356 A30 1.93675 -0.00007 -0.00100 0.00015 -0.00061 1.93615 A31 1.94469 -0.00027 -0.00091 -0.00111 -0.00166 1.94303 A32 1.95396 -0.00017 -0.00457 -0.00013 -0.00448 1.94949 A33 1.92968 -0.00011 0.00218 -0.00125 0.00126 1.93095 A34 1.86063 0.00024 0.00118 0.00066 0.00165 1.86228 A35 1.83070 -0.00008 0.00118 -0.00039 -0.00037 1.83032 A36 1.96933 0.00006 -0.00166 -0.00010 -0.00143 1.96791 A37 1.91584 -0.00009 0.00057 0.00023 0.00110 1.91694 A38 1.97008 0.00007 -0.00101 -0.00031 -0.00090 1.96918 A39 1.90168 -0.00002 0.00108 -0.00085 0.00049 1.90217 A40 1.87547 0.00005 0.00001 0.00135 0.00117 1.87663 A41 1.79863 -0.00001 0.00434 -0.00010 0.00373 1.80237 A42 1.90567 -0.00004 0.00103 -0.00087 0.00034 1.90602 A43 1.96506 0.00001 -0.00262 0.00125 -0.00127 1.96379 A44 1.93217 -0.00014 -0.00043 -0.00112 -0.00150 1.93067 A45 1.98341 0.00012 -0.00142 -0.00010 -0.00126 1.98215 A46 1.87810 0.00004 -0.00069 0.00082 0.00003 1.87813 A47 1.69564 -0.00031 -0.00513 -0.00107 -0.00556 1.69008 A48 2.15023 -0.00048 0.00232 0.00067 0.00309 2.15332 A49 2.07203 0.00042 -0.00145 -0.00018 -0.00156 2.07047 A50 2.04017 0.00008 0.00023 -0.00066 -0.00039 2.03977 A51 2.12180 0.00004 0.00004 0.00034 0.00036 2.12216 A52 2.09482 -0.00010 0.00065 -0.00038 0.00027 2.09510 A53 2.06656 0.00006 -0.00068 0.00004 -0.00063 2.06593 A54 2.10143 -0.00007 -0.00005 -0.00011 -0.00016 2.10127 A55 2.08598 0.00003 -0.00025 0.00026 0.00001 2.08599 A56 2.09578 0.00004 0.00030 -0.00015 0.00015 2.09593 A57 2.07972 -0.00000 -0.00009 -0.00005 -0.00012 2.07960 A58 2.10224 0.00003 -0.00005 0.00034 0.00028 2.10252 A59 2.10121 -0.00002 0.00012 -0.00029 -0.00016 2.10104 A60 2.09553 0.00003 0.00009 -0.00001 0.00007 2.09560 A61 2.09734 -0.00002 -0.00014 -0.00009 -0.00022 2.09712 A62 2.09031 -0.00000 0.00005 0.00010 0.00015 2.09046 A63 2.12737 -0.00007 -0.00014 0.00043 0.00027 2.12763 A64 2.08938 0.00007 -0.00068 0.00039 -0.00028 2.08910 A65 2.06632 0.00001 0.00084 -0.00084 0.00001 2.06634 A66 2.13355 0.00011 -0.00387 0.00155 -0.00235 2.13120 A67 2.08507 -0.00020 0.00254 0.00004 0.00256 2.08762 A68 2.06111 0.00009 0.00125 -0.00165 -0.00043 2.06068 A69 2.11056 -0.00006 -0.00040 0.00071 0.00033 2.11089 A70 2.10017 0.00001 -0.00146 0.00107 -0.00038 2.09979 A71 2.07246 0.00006 0.00182 -0.00178 0.00005 2.07251 A72 2.09994 -0.00002 -0.00039 0.00021 -0.00017 2.09976 A73 2.08447 0.00005 0.00025 0.00022 0.00048 2.08495 A74 2.09878 -0.00002 0.00013 -0.00044 -0.00031 2.09847 A75 2.08365 0.00003 0.00049 -0.00043 0.00006 2.08372 A76 2.09906 -0.00002 -0.00046 0.00028 -0.00018 2.09888 A77 2.10044 -0.00000 -0.00003 0.00014 0.00012 2.10056 A78 2.10118 -0.00001 0.00021 -0.00010 0.00011 2.10129 A79 2.09702 0.00001 0.00017 -0.00026 -0.00009 2.09692 A80 2.08496 0.00000 -0.00038 0.00036 -0.00001 2.08495 A81 2.10959 -0.00002 -0.00117 0.00126 0.00011 2.10970 A82 2.06809 -0.00008 -0.00048 -0.00095 -0.00143 2.06666 A83 2.10521 0.00010 0.00164 -0.00032 0.00133 2.10654 A84 2.08563 -0.00037 -0.00294 0.00345 0.00050 2.08613 A85 2.12636 0.00021 0.00112 -0.00236 -0.00125 2.12511 A86 2.07103 0.00016 0.00181 -0.00110 0.00071 2.07173 A87 2.10758 -0.00011 -0.00117 0.00045 -0.00071 2.10687 A88 2.09492 0.00004 0.00128 -0.00088 0.00040 2.09532 A89 2.08067 0.00007 -0.00011 0.00042 0.00030 2.08097 A90 2.09611 0.00002 -0.00033 0.00042 0.00010 2.09621 A91 2.08878 -0.00003 0.00037 -0.00030 0.00007 2.08885 A92 2.09829 0.00000 -0.00004 -0.00013 -0.00017 2.09812 A93 2.08724 0.00007 0.00031 -0.00005 0.00026 2.08749 A94 2.09727 -0.00003 0.00063 -0.00053 0.00010 2.09738 A95 2.09866 -0.00004 -0.00094 0.00058 -0.00037 2.09829 A96 2.09915 -0.00001 0.00007 -0.00027 -0.00020 2.09895 A97 2.09704 0.00000 -0.00082 0.00052 -0.00031 2.09673 A98 2.08688 0.00001 0.00073 -0.00024 0.00049 2.08737 A99 2.10484 -0.00012 -0.00074 0.00055 -0.00018 2.10466 A100 2.08456 0.00008 0.00017 0.00058 0.00075 2.08531 A101 2.09340 0.00004 0.00053 -0.00111 -0.00059 2.09281 D1 -0.07708 0.00003 -0.01426 -0.00115 -0.01504 -0.09212 D2 -2.18645 0.00012 -0.02104 -0.00287 -0.02327 -2.20972 D3 1.97934 0.00021 -0.01652 -0.00347 -0.01909 1.96025 D4 -3.09034 -0.00036 -0.04898 -0.00008 -0.05022 -3.14056 D5 1.08347 -0.00027 -0.05576 -0.00179 -0.05845 1.02502 D6 -1.03392 -0.00018 -0.05124 -0.00240 -0.05427 -1.08819 D7 1.42855 -0.00016 -0.04360 0.00044 -0.04330 1.38525 D8 -0.68083 -0.00007 -0.05037 -0.00128 -0.05153 -0.73235 D9 -2.79822 0.00002 -0.04585 -0.00188 -0.04735 -2.84557 D10 -1.36586 -0.00052 -0.04677 -0.00253 -0.05035 -1.41621 D11 2.80795 -0.00042 -0.05355 -0.00425 -0.05858 2.74937 D12 0.69056 -0.00034 -0.04903 -0.00485 -0.05440 0.63616 D13 0.08229 -0.00002 0.01533 0.00122 0.01618 0.09847 D14 0.51365 -0.00003 -0.09692 0.00462 -0.09172 0.42193 D15 -1.99924 -0.00016 -0.02303 -0.00042 -0.02372 -2.02297 D16 2.41214 -0.00047 -0.03442 0.00013 -0.03414 2.37800 D17 1.83128 -0.00003 -0.01607 -0.00216 -0.01761 1.81367 D18 -1.08585 -0.00012 -0.02314 -0.00117 -0.02367 -1.10952 D19 1.41937 -0.00007 0.09138 -0.00559 0.08500 1.50437 D20 -1.49776 -0.00017 0.08430 -0.00461 0.07895 -1.41882 D21 -2.35803 0.00009 0.01677 -0.00042 0.01640 -2.34163 D22 1.00803 -0.00001 0.00970 0.00056 0.01034 1.01837 D23 -0.46083 0.00025 0.02657 -0.00110 0.02553 -0.43530 D24 2.90522 0.00015 0.01949 -0.00012 0.01947 2.92469 D25 1.94930 -0.00005 0.01172 0.00041 0.01211 1.96141 D26 -1.28331 -0.00007 0.00960 -0.00039 0.00918 -1.27413 D27 -3.04985 0.00022 -0.00132 0.00279 0.00123 -3.04862 D28 0.00073 0.00020 -0.00344 0.00198 -0.00170 -0.00097 D29 0.27523 -0.00038 0.00611 0.00168 0.00892 0.28415 D30 -2.95738 -0.00040 0.00400 0.00087 0.00600 -2.95139 D31 -1.46472 0.00013 0.00493 0.00257 0.00665 -1.45807 D32 1.58585 0.00011 0.00281 0.00177 0.00372 1.58957 D33 -2.66958 0.00020 -0.00330 -0.00010 -0.00254 -2.67212 D34 0.49179 0.00021 -0.00177 0.00100 0.00008 0.49188 D35 2.44611 -0.00045 -0.02246 -0.00223 -0.02570 2.42041 D36 -0.67570 -0.00045 -0.02092 -0.00113 -0.02308 -0.69878 D37 -0.99135 0.00044 -0.00354 -0.00295 -0.00628 -0.99763 D38 2.17002 0.00044 -0.00201 -0.00186 -0.00366 2.16636 D39 0.78749 -0.00010 -0.01102 -0.00319 -0.01426 0.77323 D40 -2.33432 -0.00009 -0.00949 -0.00210 -0.01164 -2.34597 D41 -1.99731 0.00003 0.01999 0.00261 0.02251 -1.97480 D42 2.15984 -0.00008 0.02265 -0.00097 0.02144 2.18128 D43 0.09502 -0.00003 0.01815 0.00136 0.01909 0.11411 D44 0.05147 -0.00005 0.02949 0.00217 0.03180 0.08327 D45 -2.07457 -0.00016 0.03215 -0.00140 0.03073 -2.04384 D46 2.14379 -0.00011 0.02765 0.00092 0.02839 2.17218 D47 2.30065 0.00006 0.03283 0.00120 0.03398 2.33462 D48 0.17461 -0.00004 0.03549 -0.00238 0.03291 0.20751 D49 -1.89022 0.00001 0.03099 -0.00005 0.03056 -1.85965 D50 -2.95397 0.00016 0.03330 -0.00125 0.03184 -2.92213 D51 1.16416 0.00024 0.03975 0.00011 0.03966 1.20382 D52 -0.90149 0.00007 0.04065 -0.00081 0.03954 -0.86195 D53 -0.67964 0.00023 0.02952 0.00107 0.03067 -0.64897 D54 -2.84470 0.00031 0.03596 0.00243 0.03849 -2.80621 D55 1.37284 0.00014 0.03687 0.00152 0.03837 1.41121 D56 1.38165 0.00003 0.03472 -0.00024 0.03481 1.41646 D57 -0.78340 0.00010 0.04117 0.00112 0.04263 -0.74077 D58 -2.84905 -0.00007 0.04207 0.00020 0.04251 -2.80654 D59 3.05194 -0.00024 -0.02221 0.00211 -0.02010 3.03184 D60 0.99755 -0.00006 -0.02442 0.00384 -0.02046 0.97709 D61 -1.08726 -0.00009 -0.02255 0.00260 -0.01992 -1.10718 D62 0.79015 -0.00034 -0.01517 -0.00083 -0.01619 0.77396 D63 -1.26424 -0.00015 -0.01739 0.00090 -0.01655 -1.28079 D64 2.93414 -0.00019 -0.01551 -0.00034 -0.01601 2.91813 D65 -1.29266 -0.00012 -0.01791 0.00012 -0.01797 -1.31063 D66 2.93612 0.00006 -0.02013 0.00184 -0.01832 2.91780 D67 0.85132 0.00003 -0.01825 0.00061 -0.01778 0.83353 D68 -0.09886 0.00005 -0.01814 -0.00133 -0.01911 -0.11797 D69 2.05662 0.00013 -0.02471 -0.00097 -0.02550 2.03112 D70 -2.26478 0.00001 -0.01884 -0.00046 -0.01915 -2.28393 D71 0.31371 -0.00010 -0.03173 -0.00090 -0.03254 0.28117 D72 2.43252 -0.00012 -0.03596 0.00002 -0.03601 2.39652 D73 -1.78020 -0.00005 -0.03573 0.00023 -0.03541 -1.81561 D74 2.46181 -0.00008 -0.03903 -0.00213 -0.04112 2.42068 D75 -1.70256 -0.00011 -0.04326 -0.00121 -0.04459 -1.74716 D76 0.36790 -0.00003 -0.04304 -0.00100 -0.04400 0.32390 D77 -1.72095 -0.00015 -0.04190 -0.00135 -0.04311 -1.76406 D78 0.39787 -0.00017 -0.04613 -0.00043 -0.04658 0.35128 D79 2.46833 -0.00010 -0.04591 -0.00022 -0.04599 2.42234 D80 0.17534 -0.00011 0.02275 -0.00031 0.02236 0.19770 D81 2.32664 -0.00004 0.02134 -0.00102 0.02015 2.34679 D82 -1.86536 0.00000 0.02063 0.00078 0.02146 -1.84391 D83 -1.93225 -0.00015 0.02466 -0.00144 0.02328 -1.90897 D84 0.21905 -0.00008 0.02325 -0.00216 0.02108 0.24013 D85 2.31023 -0.00004 0.02255 -0.00035 0.02238 2.33261 D86 2.27912 -0.00027 0.02475 -0.00136 0.02327 2.30239 D87 -1.85277 -0.00020 0.02334 -0.00207 0.02107 -1.83170 D88 0.23842 -0.00016 0.02264 -0.00027 0.02237 0.26079 D89 -0.60004 0.00024 -0.00537 0.00107 -0.00443 -0.60447 D90 1.43562 0.00013 -0.00206 -0.00050 -0.00270 1.43293 D91 -2.73172 0.00016 -0.00427 -0.00033 -0.00466 -2.73638 D92 -2.75086 0.00018 -0.00359 0.00165 -0.00188 -2.75274 D93 -0.71519 0.00007 -0.00028 0.00008 -0.00015 -0.71534 D94 1.40065 0.00010 -0.00249 0.00025 -0.00211 1.39854 D95 1.45035 0.00008 -0.00372 0.00073 -0.00312 1.44723 D96 -2.79717 -0.00003 -0.00041 -0.00084 -0.00138 -2.79856 D97 -0.68133 0.00000 -0.00262 -0.00068 -0.00334 -0.68468 D98 -2.94333 -0.00009 -0.00466 -0.00082 -0.00558 -2.94891 D99 0.19705 -0.00009 -0.00310 -0.00242 -0.00560 0.19145 D100 -0.02239 0.00005 0.00194 -0.00173 0.00023 -0.02217 D101 3.11798 0.00004 0.00351 -0.00334 0.00021 3.11819 D102 2.96155 -0.00001 0.00370 0.00161 0.00524 2.96679 D103 -0.19700 -0.00002 0.00552 0.00007 0.00554 -0.19147 D104 0.03033 -0.00002 -0.00325 0.00236 -0.00088 0.02945 D105 -3.12822 -0.00003 -0.00142 0.00082 -0.00059 -3.12881 D106 0.00318 -0.00004 0.00030 -0.00006 0.00022 0.00339 D107 -3.13911 -0.00000 0.00107 -0.00037 0.00069 -3.13842 D108 -3.13722 -0.00004 -0.00125 0.00151 0.00023 -3.13698 D109 0.00368 -0.00000 -0.00048 0.00120 0.00071 0.00439 D110 0.00926 0.00001 -0.00134 0.00132 -0.00001 0.00924 D111 -3.13821 0.00003 -0.00255 0.00192 -0.00062 -3.13883 D112 -3.13164 -0.00002 -0.00211 0.00163 -0.00049 -3.13213 D113 0.00408 -0.00001 -0.00332 0.00223 -0.00110 0.00298 D114 -0.00154 0.00001 0.00007 -0.00071 -0.00063 -0.00217 D115 3.13690 0.00001 -0.00038 0.00011 -0.00028 3.13662 D116 -3.13726 -0.00000 0.00128 -0.00131 -0.00002 -3.13729 D117 0.00118 0.00000 0.00082 -0.00049 0.00033 0.00151 D118 -0.01894 -0.00000 0.00230 -0.00119 0.00110 -0.01784 D119 3.13939 0.00000 0.00052 0.00032 0.00081 3.14020 D120 3.12579 -0.00001 0.00276 -0.00201 0.00075 3.12654 D121 0.00094 0.00000 0.00098 -0.00049 0.00047 0.00140 D122 3.07385 -0.00003 -0.00389 -0.00022 -0.00419 3.06965 D123 -0.06868 -0.00005 -0.00506 0.00034 -0.00478 -0.07346 D124 0.02208 0.00000 -0.00196 0.00049 -0.00146 0.02062 D125 -3.12045 -0.00001 -0.00313 0.00105 -0.00205 -3.12249 D126 -3.08231 0.00002 0.00217 0.00123 0.00332 -3.07899 D127 0.03307 0.00002 0.00332 0.00068 0.00392 0.03699 D128 -0.02797 0.00000 -0.00024 0.00063 0.00040 -0.02757 D129 3.08741 0.00000 0.00091 0.00007 0.00100 3.08841 D130 -0.00147 -0.00000 0.00229 -0.00082 0.00145 -0.00002 D131 3.14045 -0.00001 0.00320 -0.00178 0.00142 -3.14132 D132 3.14104 0.00001 0.00343 -0.00137 0.00203 -3.14012 D133 -0.00023 0.00001 0.00434 -0.00233 0.00200 0.00177 D134 -0.01376 0.00000 -0.00034 -0.00001 -0.00034 -0.01411 D135 3.13647 0.00000 -0.00074 0.00037 -0.00036 3.13611 D136 3.12750 0.00000 -0.00126 0.00095 -0.00031 3.12719 D137 -0.00546 0.00001 -0.00166 0.00134 -0.00032 -0.00578 D138 0.00789 0.00000 -0.00186 0.00114 -0.00071 0.00718 D139 -3.12481 0.00000 -0.00267 0.00139 -0.00129 -3.12610 D140 3.14084 0.00000 -0.00146 0.00075 -0.00070 3.14014 D141 0.00814 -0.00000 -0.00227 0.00100 -0.00128 0.00686 D142 0.01334 -0.00000 0.00215 -0.00144 0.00069 0.01403 D143 -3.10148 -0.00000 0.00102 -0.00086 0.00012 -3.10137 D144 -3.13708 -0.00000 0.00295 -0.00169 0.00126 -3.13582 D145 0.03128 0.00000 0.00182 -0.00112 0.00068 0.03197 D146 -3.11849 0.00006 -0.00028 0.00099 0.00068 -3.11781 D147 0.01694 0.00001 -0.00030 0.00008 -0.00023 0.01671 D148 0.00395 0.00005 -0.00179 -0.00009 -0.00188 0.00207 D149 3.13938 0.00001 -0.00181 -0.00100 -0.00280 3.13659 D150 -3.14083 -0.00006 0.00089 -0.00130 -0.00045 -3.14128 D151 0.03034 -0.00005 0.00247 -0.00207 0.00037 0.03070 D152 0.02038 -0.00005 0.00241 -0.00026 0.00215 0.02254 D153 -3.09163 -0.00004 0.00398 -0.00103 0.00297 -3.08867 D154 -0.02225 -0.00002 0.00035 0.00019 0.00054 -0.02171 D155 3.12283 -0.00003 -0.00076 0.00045 -0.00031 3.12252 D156 3.12545 0.00002 0.00036 0.00110 0.00145 3.12690 D157 -0.01265 0.00001 -0.00076 0.00136 0.00060 -0.01205 D158 0.01614 -0.00001 0.00051 0.00005 0.00056 0.01670 D159 -3.13216 -0.00000 -0.00056 0.00022 -0.00034 -3.13250 D160 -3.12896 0.00000 0.00163 -0.00021 0.00142 -3.12754 D161 0.00592 0.00001 0.00056 -0.00004 0.00052 0.00644 D162 0.00807 0.00001 0.00012 -0.00040 -0.00028 0.00779 D163 3.13292 0.00002 -0.00142 0.00048 -0.00094 3.13197 D164 -3.12681 0.00001 0.00118 -0.00056 0.00062 -3.12619 D165 -0.00196 0.00002 -0.00036 0.00031 -0.00004 -0.00201 D166 -0.02657 0.00002 -0.00159 0.00051 -0.00109 -0.02766 D167 3.08529 0.00001 -0.00318 0.00130 -0.00189 3.08341 D168 3.13167 0.00001 -0.00005 -0.00037 -0.00042 3.13124 D169 -0.03965 0.00000 -0.00164 0.00042 -0.00122 -0.04087 Item Value Threshold Converged? Maximum Force 0.000970 0.000450 NO RMS Force 0.000171 0.000300 YES Maximum Displacement 0.237053 0.001800 NO RMS Displacement 0.045265 0.001200 NO Predicted change in Energy=-1.294770D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C24H25OP Framework group C1[X(C24H25OP)] Deg. of freedom 147 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 0.008082 0.030929 -0.199089 2 6 0 -0.853426 0.012480 -1.880014 3 6 0 -2.223504 0.178444 -1.233951 4 6 0 -3.201115 -1.012106 -1.353198 5 6 0 -4.578919 -0.452332 -0.911041 6 6 0 -4.436602 1.099312 -0.958371 7 6 0 -3.108662 1.351648 -1.692002 8 1 0 -3.250728 1.293982 -2.780511 9 1 0 -2.662444 2.326512 -1.467223 10 1 0 -5.288897 1.588300 -1.442194 11 1 0 -4.362558 1.496695 0.058982 12 1 0 -5.376184 -0.806335 -1.573792 13 1 0 -4.838420 -0.785324 0.099035 14 1 0 -2.870488 -1.871670 -0.762783 15 1 0 -3.242648 -1.334231 -2.402129 16 8 0 -1.771180 0.378509 0.113412 17 1 0 -0.670969 -0.900391 -2.455344 18 1 0 -0.516957 0.864443 -2.482522 19 6 0 1.734062 -0.178896 -1.060001 20 6 0 2.651479 0.871402 -1.216530 21 6 0 3.779076 0.743852 -2.035294 22 6 0 4.018134 -0.442175 -2.725911 23 6 0 3.112156 -1.497820 -2.599226 24 6 0 1.986640 -1.359022 -1.787727 25 1 0 1.298121 -2.198276 -1.709840 26 1 0 3.280342 -2.429332 -3.134659 27 1 0 4.895014 -0.543427 -3.360219 28 1 0 4.469765 1.578540 -2.129869 29 1 0 2.495045 1.811174 -0.697257 30 6 0 0.046013 -1.482077 0.889450 31 6 0 1.236923 -2.178976 1.159152 32 6 0 1.252488 -3.257361 2.044854 33 6 0 0.079024 -3.663208 2.680502 34 6 0 -1.106649 -2.970690 2.435762 35 6 0 -1.122771 -1.886942 1.556842 36 1 0 -2.031458 -1.323182 1.391675 37 1 0 -2.025209 -3.267376 2.935517 38 1 0 0.091083 -4.506493 3.366337 39 1 0 2.186874 -3.778775 2.235868 40 1 0 2.162181 -1.886295 0.678646 41 6 0 0.470766 1.496158 0.847503 42 6 0 1.552974 1.397648 1.735561 43 6 0 1.903984 2.472010 2.552767 44 6 0 1.193688 3.671699 2.475948 45 6 0 0.120000 3.781430 1.592337 46 6 0 -0.249347 2.695838 0.795479 47 1 0 -1.116422 2.769256 0.151357 48 1 0 -0.444505 4.708344 1.531986 49 1 0 1.471670 4.512437 3.106258 50 1 0 2.734029 2.371326 3.247189 51 1 0 2.123516 0.476188 1.797184 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2130604 0.1724835 0.1570028 Standard basis: 6-31G(d) (6D, 7F) There are 444 symmetry adapted cartesian basis functions of A symmetry. There are 444 symmetry adapted basis functions of A symmetry. 444 basis functions, 852 primitive gaussians, 444 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2521.6070948265 Hartrees. NAtoms= 51 NActive= 51 NUniq= 51 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= 444 RedAO= T EigKep= 4.81D-04 NBF= 444 NBsUse= 444 1.00D-06 EigRej= -1.00D+00 NBFU= 444 Initial guess from the checkpoint file: "/scratch/webmo-5066/610391/Gau-1195.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999949 0.009849 -0.002381 0.000192 Ang= 1.16 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1346.14325549 A.U. after 12 cycles NFock= 12 Conv=0.42D-08 -V/T= 2.0083 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 0.000936549 -0.000254730 0.001001221 2 6 -0.000141782 0.000005212 -0.000272184 3 6 0.000165476 0.000110681 0.000480958 4 6 -0.000068463 -0.000059867 0.000197192 5 6 0.000092398 -0.000025684 -0.000161563 6 6 0.000182801 -0.000217506 0.000227222 7 6 -0.000255189 0.000114075 -0.000300274 8 1 0.000021245 0.000001377 0.000032304 9 1 -0.000076900 -0.000054254 -0.000083573 10 1 -0.000065434 -0.000011248 0.000027806 11 1 0.000029078 -0.000027260 0.000049991 12 1 0.000051142 0.000018479 -0.000028270 13 1 -0.000019344 0.000022733 -0.000039827 14 1 0.000028189 0.000086103 0.000035104 15 1 -0.000015807 0.000005715 0.000012512 16 8 -0.000216179 0.000005779 -0.000823939 17 1 -0.000058424 0.000174343 -0.000091620 18 1 0.000050688 -0.000013100 0.000005395 19 6 -0.000202603 0.000173822 -0.000400329 20 6 -0.000050049 -0.000173970 -0.000028780 21 6 -0.000045324 0.000031808 0.000045094 22 6 0.000050846 0.000048926 -0.000012011 23 6 0.000018025 -0.000048509 0.000044759 24 6 0.000041107 0.000107497 0.000004159 25 1 -0.000013330 -0.000093294 -0.000006545 26 1 0.000020087 0.000008982 -0.000011638 27 1 0.000001450 -0.000037345 -0.000022393 28 1 0.000012532 -0.000020219 0.000014368 29 1 0.000083357 -0.000008914 -0.000018913 30 6 -0.000159597 0.000035486 0.000005778 31 6 -0.000008243 -0.000060218 -0.000093720 32 6 0.000052824 0.000020650 -0.000027946 33 6 0.000009550 -0.000012719 -0.000005252 34 6 -0.000026992 0.000031072 -0.000006935 35 6 0.000015562 -0.000119338 -0.000057947 36 1 -0.000045518 -0.000021280 0.000013721 37 1 0.000014180 0.000042653 -0.000027636 38 1 -0.000003176 0.000015777 0.000015392 39 1 -0.000002064 0.000009608 0.000055115 40 1 -0.000024093 -0.000042622 -0.000052747 41 6 -0.000418282 0.000200167 0.000005224 42 6 0.000055449 0.000087078 -0.000032276 43 6 -0.000016108 -0.000034777 0.000053255 44 6 0.000000248 -0.000007362 0.000038914 45 6 0.000034064 -0.000004432 -0.000021181 46 6 0.000116086 -0.000044257 0.000014357 47 1 0.000022492 0.000117017 0.000123240 48 1 -0.000034981 -0.000020660 0.000037502 49 1 -0.000018989 -0.000022198 0.000008868 50 1 -0.000019878 -0.000003572 0.000043013 51 1 -0.000098677 -0.000035705 0.000035032 ------------------------------------------------------------------- Cartesian Forces: Max 0.001001221 RMS 0.000165568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000365917 RMS 0.000075090 Search for a local minimum. Step number 48 out of a maximum of 306 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 44 46 47 48 DE= -1.57D-04 DEPred=-1.29D-04 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 3.21D-01 DXNew= 2.1562D+00 9.6265D-01 Trust test= 1.21D+00 RLast= 3.21D-01 DXMaxT set to 1.28D+00 ITU= 1 1 0 -1 0 1 1 1 -1 1 1 1 -1 1 -1 1 -1 1 1 1 ITU= -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00037 0.00086 0.00126 0.00519 0.00739 Eigenvalues --- 0.00943 0.01349 0.01608 0.01811 0.01904 Eigenvalues --- 0.02024 0.02113 0.02586 0.02650 0.02773 Eigenvalues --- 0.02815 0.02842 0.02849 0.02853 0.02855 Eigenvalues --- 0.02855 0.02856 0.02856 0.02856 0.02857 Eigenvalues --- 0.02857 0.02858 0.02858 0.02859 0.02861 Eigenvalues --- 0.02869 0.02877 0.02902 0.02917 0.02960 Eigenvalues --- 0.03082 0.03280 0.03783 0.04154 0.04165 Eigenvalues --- 0.04658 0.04706 0.04888 0.04994 0.05255 Eigenvalues --- 0.05395 0.05434 0.05614 0.05886 0.06056 Eigenvalues --- 0.06858 0.07057 0.07139 0.07369 0.07421 Eigenvalues --- 0.08761 0.09068 0.10524 0.11173 0.11440 Eigenvalues --- 0.12787 0.13518 0.14854 0.15629 0.15892 Eigenvalues --- 0.15989 0.15991 0.15999 0.16000 0.16001 Eigenvalues --- 0.16007 0.16010 0.16021 0.16067 0.16108 Eigenvalues --- 0.16135 0.16181 0.16266 0.18268 0.19702 Eigenvalues --- 0.19917 0.20593 0.21902 0.21982 0.22002 Eigenvalues --- 0.22012 0.22025 0.22066 0.22351 0.22741 Eigenvalues --- 0.23456 0.23842 0.24848 0.25689 0.26490 Eigenvalues --- 0.27151 0.27682 0.28284 0.29110 0.29470 Eigenvalues --- 0.30425 0.30805 0.31515 0.31953 0.31984 Eigenvalues --- 0.31996 0.32059 0.32107 0.32196 0.32207 Eigenvalues --- 0.32321 0.32374 0.32622 0.32912 0.33239 Eigenvalues --- 0.33243 0.33246 0.33250 0.33253 0.33258 Eigenvalues --- 0.33262 0.33270 0.33380 0.33652 0.33842 Eigenvalues --- 0.34172 0.34898 0.36854 0.41406 0.50439 Eigenvalues --- 0.50621 0.50635 0.51168 0.51308 0.51690 Eigenvalues --- 0.55400 0.55878 0.56091 0.56466 0.56686 Eigenvalues --- 0.56747 0.56776 0.56780 0.56814 0.56845 Eigenvalues --- 0.57105 0.57283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-7.49631294D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.15826 -0.16504 0.13571 -0.25858 0.40497 RFO-DIIS coefs: 0.04579 -0.25186 -0.22821 -0.06522 0.22419 Iteration 1 RMS(Cart)= 0.01739698 RMS(Int)= 0.00035087 Iteration 2 RMS(Cart)= 0.00024791 RMS(Int)= 0.00030164 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00030164 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.56955 -0.00020 -0.00044 -0.00193 -0.00169 3.56786 R2 3.47640 -0.00037 0.00128 -0.00151 0.00032 3.47672 R3 3.66636 0.00012 0.00099 0.00058 0.00156 3.66792 R4 3.52298 0.00020 -0.00117 0.00236 0.00118 3.52416 R5 3.51323 -0.00033 -0.00174 -0.00050 -0.00224 3.51099 R6 2.87962 0.00010 0.00043 0.00050 0.00023 2.87985 R7 2.06805 -0.00005 -0.00016 -0.00015 -0.00031 2.06773 R8 2.07187 -0.00001 0.00038 -0.00013 0.00025 2.07213 R9 2.91983 0.00012 -0.00226 0.00049 -0.00162 2.91821 R10 2.90903 -0.00021 0.00079 -0.00142 -0.00039 2.90863 R11 2.71227 0.00032 -0.00004 0.00112 0.00023 2.71251 R12 2.93194 0.00007 -0.00253 0.00059 -0.00207 2.92987 R13 2.06729 -0.00009 0.00043 -0.00032 0.00012 2.06741 R14 2.07504 0.00002 0.00066 -0.00029 0.00037 2.07541 R15 2.94585 -0.00013 0.00297 -0.00083 0.00189 2.94774 R16 2.07025 -0.00003 -0.00028 0.00009 -0.00020 2.07006 R17 2.06878 -0.00000 0.00008 -0.00014 -0.00007 2.06871 R18 2.90632 0.00027 0.00128 0.00109 0.00236 2.90867 R19 2.06975 -0.00003 0.00000 -0.00014 -0.00014 2.06961 R20 2.06871 -0.00002 -0.00025 0.00003 -0.00022 2.06850 R21 2.07729 0.00002 -0.00025 0.00011 -0.00014 2.07715 R22 2.07009 -0.00001 0.00010 -0.00026 -0.00015 2.06994 R23 2.65187 -0.00016 -0.00034 0.00002 -0.00033 2.65155 R24 2.66316 -0.00006 0.00026 -0.00032 -0.00007 2.66309 R25 2.64435 0.00000 0.00018 -0.00009 0.00009 2.64444 R26 2.05041 0.00007 0.00016 -0.00009 0.00007 2.05048 R27 2.63260 -0.00003 -0.00021 0.00003 -0.00017 2.63243 R28 2.05512 -0.00002 0.00010 -0.00013 -0.00003 2.05509 R29 2.63969 0.00003 0.00022 -0.00015 0.00008 2.63977 R30 2.05409 -0.00002 0.00006 -0.00010 -0.00003 2.05405 R31 2.63519 -0.00006 -0.00018 -0.00005 -0.00024 2.63495 R32 2.05511 -0.00002 0.00008 -0.00011 -0.00003 2.05508 R33 2.05665 0.00008 -0.00001 0.00025 0.00024 2.05689 R34 2.65685 0.00010 0.00018 0.00014 0.00032 2.65716 R35 2.65598 0.00006 -0.00015 0.00019 0.00004 2.65602 R36 2.63725 -0.00005 -0.00033 0.00004 -0.00029 2.63696 R37 2.04637 -0.00001 0.00022 -0.00025 -0.00003 2.04634 R38 2.63600 -0.00004 0.00026 -0.00025 0.00001 2.63601 R39 2.05402 -0.00003 0.00007 -0.00012 -0.00005 2.05397 R40 2.63568 -0.00006 -0.00007 -0.00016 -0.00023 2.63544 R41 2.05420 -0.00002 0.00004 -0.00006 -0.00003 2.05417 R42 2.63701 -0.00006 0.00025 -0.00023 0.00001 2.63703 R43 2.05410 -0.00003 0.00007 -0.00012 -0.00005 2.05405 R44 2.04476 -0.00004 0.00032 -0.00038 -0.00006 2.04471 R45 2.65204 -0.00011 -0.00014 -0.00021 -0.00035 2.65169 R46 2.64595 0.00010 -0.00023 0.00021 -0.00002 2.64594 R47 2.63567 -0.00013 0.00036 -0.00035 0.00001 2.63568 R48 2.05138 0.00010 -0.00012 0.00024 0.00011 2.05149 R49 2.63864 0.00003 -0.00022 0.00005 -0.00017 2.63847 R50 2.05393 -0.00003 0.00002 -0.00008 -0.00005 2.05387 R51 2.63589 0.00002 0.00025 -0.00009 0.00016 2.63605 R52 2.05399 -0.00002 0.00003 -0.00009 -0.00006 2.05393 R53 2.63880 -0.00006 -0.00037 -0.00000 -0.00037 2.63843 R54 2.05405 -0.00003 0.00008 -0.00013 -0.00005 2.05400 R55 2.04589 0.00012 -0.00011 0.00043 0.00033 2.04621 A1 1.27855 0.00017 0.00095 0.00007 0.00015 1.27870 A2 1.58060 0.00017 0.00192 -0.00017 0.00062 1.58123 A3 2.11876 0.00015 0.00875 0.00124 0.00987 2.12863 A4 2.24230 -0.00017 -0.01292 -0.00022 -0.01276 2.22954 A5 2.84462 0.00035 0.00209 -0.00013 0.00337 2.84800 A6 1.64469 -0.00004 -0.00322 0.00127 -0.00248 1.64221 A7 1.56696 -0.00005 0.00299 -0.00027 0.00225 1.56922 A8 1.72462 -0.00019 -0.00215 -0.00090 -0.00352 1.72111 A9 1.68468 -0.00014 -0.00107 0.00017 0.00046 1.68514 A10 1.88164 0.00006 0.00448 -0.00075 0.00342 1.88506 A11 1.60252 -0.00003 -0.00142 0.00089 -0.00006 1.60245 A12 1.98225 0.00004 0.00527 -0.00105 0.00422 1.98647 A13 1.91928 -0.00004 -0.00580 0.00116 -0.00500 1.91428 A14 2.05290 0.00003 0.00315 0.00024 0.00284 2.05574 A15 2.00897 0.00004 -0.00129 -0.00084 -0.00212 2.00684 A16 1.88402 -0.00003 -0.00027 -0.00023 -0.00022 1.88380 A17 2.04006 0.00001 -0.00174 0.00140 -0.00008 2.03998 A18 2.06444 0.00005 0.00088 0.00015 0.00138 2.06583 A19 1.70100 -0.00009 0.00162 -0.00166 -0.00042 1.70058 A20 1.77262 -0.00003 -0.00144 0.00040 -0.00147 1.77115 A21 1.95979 0.00009 -0.00006 0.00020 0.00012 1.95990 A22 1.93297 -0.00002 0.00098 -0.00060 0.00065 1.93361 A23 1.83577 0.00000 -0.00139 -0.00063 -0.00315 1.83261 A24 1.95256 -0.00001 0.00264 -0.00052 0.00249 1.95505 A25 1.90043 -0.00000 -0.00225 0.00081 -0.00113 1.89930 A26 1.98021 -0.00001 -0.00007 0.00038 0.00069 1.98089 A27 1.92248 0.00003 -0.00006 0.00020 0.00040 1.92289 A28 1.87181 -0.00000 0.00099 -0.00020 0.00060 1.87241 A29 1.84356 0.00002 0.00071 0.00032 -0.00058 1.84298 A30 1.93615 -0.00002 0.00142 0.00105 0.00293 1.93907 A31 1.94303 0.00002 -0.00352 -0.00014 -0.00325 1.93978 A32 1.94949 -0.00003 0.00334 -0.00061 0.00318 1.95266 A33 1.93095 -0.00001 -0.00258 -0.00056 -0.00272 1.92822 A34 1.86228 0.00002 0.00068 -0.00007 0.00039 1.86267 A35 1.83032 -0.00004 0.00428 -0.00024 0.00261 1.83293 A36 1.96791 0.00001 -0.00032 -0.00086 -0.00067 1.96724 A37 1.91694 -0.00002 -0.00109 0.00048 -0.00031 1.91664 A38 1.96918 0.00004 -0.00269 -0.00027 -0.00252 1.96666 A39 1.90217 0.00000 0.00137 0.00055 0.00232 1.90450 A40 1.87663 -0.00000 -0.00140 0.00040 -0.00124 1.87539 A41 1.80237 0.00006 0.00359 -0.00021 0.00270 1.80507 A42 1.90602 0.00000 -0.00122 0.00038 -0.00071 1.90531 A43 1.96379 -0.00008 -0.00049 -0.00032 -0.00056 1.96323 A44 1.93067 -0.00006 0.00024 -0.00011 0.00019 1.93086 A45 1.98215 0.00005 -0.00144 0.00007 -0.00104 1.98110 A46 1.87813 0.00003 -0.00058 0.00019 -0.00051 1.87762 A47 1.69008 -0.00004 -0.00211 0.00062 -0.00086 1.68922 A48 2.15332 -0.00006 0.00087 0.00058 0.00151 2.15484 A49 2.07047 -0.00002 -0.00053 -0.00083 -0.00131 2.06916 A50 2.03977 0.00008 -0.00001 0.00004 0.00006 2.03983 A51 2.12216 -0.00002 0.00007 -0.00014 -0.00009 2.12207 A52 2.09510 -0.00003 0.00025 -0.00004 0.00023 2.09532 A53 2.06593 0.00006 -0.00033 0.00018 -0.00014 2.06579 A54 2.10127 -0.00002 0.00002 0.00002 0.00004 2.10131 A55 2.08599 -0.00000 -0.00011 -0.00004 -0.00015 2.08583 A56 2.09593 0.00002 0.00009 0.00002 0.00011 2.09604 A57 2.07960 0.00001 -0.00007 0.00006 0.00000 2.07960 A58 2.10252 0.00001 -0.00010 0.00014 0.00004 2.10256 A59 2.10104 -0.00002 0.00016 -0.00020 -0.00004 2.10100 A60 2.09560 -0.00002 0.00005 -0.00016 -0.00012 2.09548 A61 2.09712 0.00001 -0.00007 0.00011 0.00004 2.09716 A62 2.09046 0.00001 0.00002 0.00006 0.00008 2.09054 A63 2.12763 -0.00003 -0.00002 0.00015 0.00011 2.12774 A64 2.08910 0.00001 -0.00029 -0.00004 -0.00033 2.08877 A65 2.06634 0.00002 0.00032 -0.00011 0.00022 2.06655 A66 2.13120 0.00009 -0.00189 0.00105 -0.00085 2.13034 A67 2.08762 0.00001 0.00154 -0.00032 0.00123 2.08885 A68 2.06068 -0.00010 0.00036 -0.00077 -0.00041 2.06027 A69 2.11089 0.00002 -0.00002 0.00025 0.00023 2.11112 A70 2.09979 0.00006 -0.00066 0.00068 0.00003 2.09982 A71 2.07251 -0.00008 0.00067 -0.00093 -0.00026 2.07225 A72 2.09976 0.00004 -0.00021 0.00025 0.00004 2.09980 A73 2.08495 -0.00003 0.00011 -0.00017 -0.00005 2.08490 A74 2.09847 -0.00000 0.00009 -0.00008 0.00001 2.09848 A75 2.08372 -0.00002 0.00020 -0.00031 -0.00011 2.08360 A76 2.09888 0.00001 -0.00018 0.00018 -0.00000 2.09888 A77 2.10056 0.00001 -0.00002 0.00013 0.00012 2.10067 A78 2.10129 0.00003 0.00004 0.00007 0.00011 2.10139 A79 2.09692 0.00001 0.00006 0.00003 0.00010 2.09702 A80 2.08495 -0.00004 -0.00010 -0.00010 -0.00020 2.08475 A81 2.10970 0.00004 -0.00038 0.00053 0.00015 2.10984 A82 2.06666 -0.00001 0.00038 -0.00032 0.00006 2.06672 A83 2.10654 -0.00003 -0.00001 -0.00019 -0.00020 2.10634 A84 2.08613 -0.00005 -0.00050 0.00112 0.00063 2.08675 A85 2.12511 -0.00008 0.00027 -0.00126 -0.00099 2.12412 A86 2.07173 0.00013 0.00023 0.00013 0.00036 2.07209 A87 2.10687 -0.00006 -0.00012 -0.00007 -0.00019 2.10668 A88 2.09532 -0.00002 0.00045 -0.00040 0.00005 2.09536 A89 2.08097 0.00008 -0.00033 0.00048 0.00015 2.08112 A90 2.09621 0.00001 -0.00011 0.00005 -0.00006 2.09615 A91 2.08885 -0.00004 0.00005 -0.00018 -0.00013 2.08871 A92 2.09812 0.00003 0.00006 0.00014 0.00019 2.09832 A93 2.08749 0.00005 -0.00002 0.00015 0.00013 2.08762 A94 2.09738 -0.00004 0.00034 -0.00032 0.00002 2.09740 A95 2.09829 -0.00001 -0.00032 0.00018 -0.00015 2.09814 A96 2.09895 -0.00003 0.00012 -0.00018 -0.00006 2.09889 A97 2.09673 0.00006 -0.00041 0.00047 0.00006 2.09679 A98 2.08737 -0.00003 0.00029 -0.00028 0.00000 2.08738 A99 2.10466 -0.00010 -0.00012 -0.00006 -0.00017 2.10449 A100 2.08531 0.00008 -0.00020 0.00054 0.00034 2.08564 A101 2.09281 0.00002 0.00030 -0.00044 -0.00014 2.09268 D1 -0.09212 0.00000 -0.00471 -0.00040 -0.00485 -0.09696 D2 -2.20972 -0.00002 -0.00897 -0.00083 -0.00933 -2.21905 D3 1.96025 0.00002 -0.00830 -0.00067 -0.00830 1.95195 D4 -3.14056 -0.00009 -0.01273 -0.00026 -0.01390 3.12873 D5 1.02502 -0.00012 -0.01698 -0.00069 -0.01838 1.00665 D6 -1.08819 -0.00008 -0.01632 -0.00053 -0.01735 -1.10554 D7 1.38525 0.00000 -0.01201 0.00075 -0.01138 1.37387 D8 -0.73235 -0.00002 -0.01627 0.00032 -0.01586 -0.74821 D9 -2.84557 0.00002 -0.01560 0.00048 -0.01483 -2.86039 D10 -1.41621 -0.00016 -0.01351 -0.00021 -0.01449 -1.43069 D11 2.74937 -0.00019 -0.01777 -0.00064 -0.01897 2.73041 D12 0.63616 -0.00014 -0.01711 -0.00047 -0.01794 0.61822 D13 0.09847 -0.00001 0.00503 0.00041 0.00517 0.10364 D14 0.42193 0.00001 -0.02502 0.00077 -0.02380 0.39813 D15 -2.02297 -0.00017 -0.00526 -0.00049 -0.00594 -2.02890 D16 2.37800 -0.00022 -0.00982 0.00026 -0.00948 2.36851 D17 1.81367 -0.00005 -0.00620 0.00045 -0.00530 1.80837 D18 -1.10952 -0.00006 -0.00880 0.00159 -0.00675 -1.11627 D19 1.50437 -0.00009 0.02280 0.00010 0.02232 1.52669 D20 -1.41882 -0.00010 0.02019 0.00124 0.02087 -1.39794 D21 -2.34163 0.00011 0.00286 0.00158 0.00448 -2.33715 D22 1.01837 0.00010 0.00025 0.00272 0.00304 1.02140 D23 -0.43530 0.00011 0.00673 0.00068 0.00747 -0.42783 D24 2.92469 0.00010 0.00412 0.00183 0.00602 2.93072 D25 1.96141 0.00000 0.00761 0.00154 0.00901 1.97042 D26 -1.27413 -0.00004 0.00768 0.00104 0.00858 -1.26555 D27 -3.04862 0.00016 0.00439 0.00227 0.00652 -3.04210 D28 -0.00097 0.00011 0.00446 0.00177 0.00608 0.00511 D29 0.28415 -0.00011 0.00546 0.00204 0.00834 0.29249 D30 -2.95139 -0.00016 0.00553 0.00153 0.00790 -2.94349 D31 -1.45807 0.00009 0.00658 0.00233 0.00836 -1.44971 D32 1.58957 0.00005 0.00665 0.00183 0.00792 1.59750 D33 -2.67212 0.00008 0.00052 -0.00184 -0.00075 -2.67287 D34 0.49188 0.00008 0.00081 -0.00161 -0.00022 0.49165 D35 2.42041 -0.00015 -0.00433 -0.00177 -0.00686 2.41356 D36 -0.69878 -0.00015 -0.00403 -0.00154 -0.00633 -0.70511 D37 -0.99763 0.00015 -0.00032 -0.00196 -0.00208 -0.99972 D38 2.16636 0.00015 -0.00003 -0.00173 -0.00156 2.16481 D39 0.77323 -0.00009 -0.00204 -0.00300 -0.00505 0.76818 D40 -2.34597 -0.00009 -0.00175 -0.00276 -0.00452 -2.35049 D41 -1.97480 -0.00008 0.00571 0.00062 0.00618 -1.96862 D42 2.18128 -0.00009 0.00862 -0.00142 0.00713 2.18840 D43 0.11411 -0.00003 0.00595 0.00038 0.00602 0.12013 D44 0.08327 -0.00004 0.01195 0.00002 0.01200 0.09526 D45 -2.04384 -0.00006 0.01486 -0.00203 0.01294 -2.03090 D46 2.17218 0.00001 0.01219 -0.00023 0.01183 2.18401 D47 2.33462 -0.00002 0.01344 -0.00096 0.01234 2.34696 D48 0.20751 -0.00004 0.01635 -0.00301 0.01329 0.22080 D49 -1.85965 0.00003 0.01368 -0.00120 0.01218 -1.84748 D50 -2.92213 -0.00007 -0.01944 -0.00163 -0.02121 -2.94335 D51 1.20382 -0.00005 -0.01997 -0.00138 -0.02144 1.18238 D52 -0.86195 -0.00004 -0.02136 -0.00133 -0.02297 -0.88492 D53 -0.64897 -0.00002 -0.02065 -0.00013 -0.02067 -0.66965 D54 -2.80621 -0.00000 -0.02119 0.00013 -0.02090 -2.82710 D55 1.41121 0.00001 -0.02258 0.00017 -0.02243 1.38878 D56 1.41646 -0.00002 -0.02037 -0.00051 -0.02071 1.39575 D57 -0.74077 -0.00000 -0.02091 -0.00026 -0.02093 -0.76171 D58 -2.80654 0.00001 -0.02230 -0.00022 -0.02246 -2.82901 D59 3.03184 -0.00001 -0.00642 0.00281 -0.00374 3.02810 D60 0.97709 0.00003 -0.00801 0.00287 -0.00504 0.97205 D61 -1.10718 0.00004 -0.00614 0.00258 -0.00357 -1.11075 D62 0.77396 -0.00003 -0.00352 0.00049 -0.00334 0.77062 D63 -1.28079 0.00001 -0.00511 0.00055 -0.00464 -1.28542 D64 2.91813 0.00002 -0.00324 0.00027 -0.00317 2.91496 D65 -1.31063 -0.00011 -0.00308 0.00032 -0.00296 -1.31359 D66 2.91780 -0.00007 -0.00468 0.00038 -0.00425 2.91355 D67 0.83353 -0.00006 -0.00280 0.00009 -0.00279 0.83075 D68 -0.11797 0.00002 -0.00601 -0.00039 -0.00614 -0.12410 D69 2.03112 0.00002 -0.00712 0.00037 -0.00642 2.02469 D70 -2.28393 0.00003 -0.00833 0.00060 -0.00777 -2.29170 D71 0.28117 0.00003 0.03657 -0.00051 0.03604 0.31721 D72 2.39652 -0.00001 0.04176 -0.00047 0.04116 2.43768 D73 -1.81561 0.00001 0.04129 0.00005 0.04145 -1.77416 D74 2.42068 0.00001 0.03884 -0.00136 0.03737 2.45806 D75 -1.74716 -0.00003 0.04403 -0.00131 0.04250 -1.70466 D76 0.32390 -0.00001 0.04355 -0.00080 0.04278 0.36669 D77 -1.76406 0.00001 0.04002 -0.00122 0.03890 -1.72516 D78 0.35128 -0.00002 0.04521 -0.00117 0.04402 0.39530 D79 2.42234 0.00000 0.04474 -0.00066 0.04431 2.46665 D80 0.19770 -0.00008 -0.03840 0.00045 -0.03791 0.15978 D81 2.34679 -0.00005 -0.03902 -0.00056 -0.03967 2.30712 D82 -1.84391 -0.00006 -0.04177 -0.00028 -0.04189 -1.88580 D83 -1.90897 -0.00006 -0.04234 -0.00068 -0.04290 -1.95186 D84 0.24013 -0.00003 -0.04296 -0.00169 -0.04465 0.19548 D85 2.33261 -0.00003 -0.04571 -0.00142 -0.04687 2.28574 D86 2.30239 -0.00005 -0.04369 0.00017 -0.04364 2.25875 D87 -1.83170 -0.00002 -0.04431 -0.00084 -0.04539 -1.87709 D88 0.26079 -0.00002 -0.04706 -0.00057 -0.04762 0.21317 D89 -0.60447 0.00003 0.02631 -0.00061 0.02580 -0.57867 D90 1.43293 0.00003 0.02692 -0.00034 0.02653 1.45946 D91 -2.73638 0.00006 0.02532 -0.00011 0.02527 -2.71111 D92 -2.75274 0.00001 0.02537 0.00078 0.02636 -2.72638 D93 -0.71534 0.00002 0.02598 0.00105 0.02709 -0.68826 D94 1.39854 0.00005 0.02438 0.00127 0.02583 1.42436 D95 1.44723 -0.00001 0.02789 0.00008 0.02794 1.47518 D96 -2.79856 -0.00001 0.02851 0.00035 0.02867 -2.76988 D97 -0.68468 0.00002 0.02690 0.00057 0.02741 -0.65726 D98 -2.94891 0.00002 -0.00146 0.00051 -0.00098 -2.94989 D99 0.19145 0.00000 -0.00085 -0.00043 -0.00131 0.19013 D100 -0.02217 0.00002 0.00099 -0.00072 0.00028 -0.02189 D101 3.11819 -0.00000 0.00159 -0.00166 -0.00005 3.11814 D102 2.96679 -0.00002 0.00097 0.00011 0.00105 2.96784 D103 -0.19147 -0.00004 0.00115 -0.00041 0.00073 -0.19074 D104 0.02945 -0.00001 -0.00160 0.00110 -0.00049 0.02895 D105 -3.12881 -0.00003 -0.00142 0.00059 -0.00082 -3.12963 D106 0.00339 -0.00002 0.00025 -0.00023 0.00001 0.00341 D107 -3.13842 -0.00001 0.00031 -0.00017 0.00014 -3.13828 D108 -3.13698 0.00000 -0.00035 0.00070 0.00034 -3.13665 D109 0.00439 0.00001 -0.00029 0.00076 0.00047 0.00485 D110 0.00924 0.00001 -0.00093 0.00083 -0.00010 0.00915 D111 -3.13883 0.00002 -0.00120 0.00114 -0.00006 -3.13889 D112 -3.13213 -0.00000 -0.00099 0.00077 -0.00023 -3.13235 D113 0.00298 0.00002 -0.00127 0.00108 -0.00019 0.00279 D114 -0.00217 0.00000 0.00034 -0.00046 -0.00012 -0.00229 D115 3.13662 0.00001 0.00014 -0.00014 -0.00000 3.13662 D116 -3.13729 -0.00002 0.00061 -0.00077 -0.00015 -3.13744 D117 0.00151 -0.00001 0.00041 -0.00044 -0.00004 0.00147 D118 -0.01784 0.00000 0.00096 -0.00053 0.00043 -0.01741 D119 3.14020 0.00002 0.00079 -0.00003 0.00076 3.14096 D120 3.12654 -0.00001 0.00116 -0.00085 0.00031 3.12685 D121 0.00140 0.00001 0.00099 -0.00035 0.00064 0.00204 D122 3.06965 -0.00002 -0.00052 -0.00002 -0.00059 3.06906 D123 -0.07346 -0.00002 -0.00087 -0.00012 -0.00102 -0.07448 D124 0.02062 0.00002 -0.00070 0.00045 -0.00024 0.02038 D125 -3.12249 0.00002 -0.00105 0.00036 -0.00067 -3.12317 D126 -3.07899 0.00003 -0.00046 0.00109 0.00058 -3.07841 D127 0.03699 0.00003 -0.00070 0.00156 0.00083 0.03782 D128 -0.02757 0.00000 -0.00057 0.00070 0.00013 -0.02744 D129 3.08841 0.00000 -0.00081 0.00118 0.00038 3.08879 D130 -0.00002 -0.00002 0.00132 -0.00112 0.00020 0.00018 D131 -3.14132 -0.00003 0.00148 -0.00158 -0.00009 -3.14142 D132 -3.14012 -0.00002 0.00166 -0.00103 0.00062 -3.13950 D133 0.00177 -0.00003 0.00182 -0.00149 0.00033 0.00210 D134 -0.01411 0.00000 -0.00065 0.00060 -0.00004 -0.01415 D135 3.13611 0.00000 -0.00077 0.00039 -0.00037 3.13574 D136 3.12719 0.00001 -0.00081 0.00106 0.00025 3.12744 D137 -0.00578 0.00001 -0.00093 0.00085 -0.00008 -0.00586 D138 0.00718 0.00001 -0.00062 0.00056 -0.00006 0.00712 D139 -3.12610 0.00002 -0.00077 0.00054 -0.00023 -3.12633 D140 3.14014 0.00002 -0.00050 0.00077 0.00027 3.14041 D141 0.00686 0.00002 -0.00065 0.00075 0.00010 0.00695 D142 0.01403 -0.00001 0.00124 -0.00121 0.00002 0.01405 D143 -3.10137 -0.00002 0.00148 -0.00169 -0.00023 -3.10160 D144 -3.13582 -0.00002 0.00139 -0.00120 0.00019 -3.13563 D145 0.03197 -0.00002 0.00163 -0.00168 -0.00006 0.03191 D146 -3.11781 0.00003 -0.00029 0.00081 0.00051 -3.11730 D147 0.01671 0.00002 -0.00033 0.00143 0.00109 0.01780 D148 0.00207 0.00003 -0.00058 0.00056 -0.00002 0.00205 D149 3.13659 0.00002 -0.00063 0.00119 0.00056 3.13715 D150 -3.14128 -0.00003 0.00049 -0.00087 -0.00039 3.14151 D151 0.03070 -0.00007 0.00106 -0.00261 -0.00156 0.02915 D152 0.02254 -0.00003 0.00077 -0.00065 0.00013 0.02266 D153 -3.08867 -0.00006 0.00134 -0.00239 -0.00104 -3.08970 D154 -0.02171 -0.00001 0.00007 0.00006 0.00013 -0.02158 D155 3.12252 -0.00000 -0.00020 0.00037 0.00017 3.12269 D156 3.12690 0.00000 0.00011 -0.00056 -0.00045 3.12645 D157 -0.01205 0.00001 -0.00016 -0.00025 -0.00041 -0.01246 D158 0.01670 -0.00001 0.00027 -0.00060 -0.00034 0.01637 D159 -3.13250 -0.00000 -0.00011 0.00002 -0.00009 -3.13260 D160 -3.12754 -0.00002 0.00054 -0.00092 -0.00038 -3.12792 D161 0.00644 -0.00000 0.00016 -0.00029 -0.00013 0.00630 D162 0.00779 0.00001 -0.00008 0.00052 0.00045 0.00823 D163 3.13197 0.00003 -0.00071 0.00107 0.00036 3.13233 D164 -3.12619 0.00000 0.00030 -0.00010 0.00020 -3.12599 D165 -0.00201 0.00001 -0.00033 0.00045 0.00011 -0.00189 D166 -0.02766 0.00001 -0.00045 0.00012 -0.00034 -0.02800 D167 3.08341 0.00004 -0.00104 0.00188 0.00084 3.08425 D168 3.13124 -0.00000 0.00018 -0.00044 -0.00025 3.13099 D169 -0.04087 0.00003 -0.00040 0.00133 0.00092 -0.03995 Item Value Threshold Converged? Maximum Force 0.000366 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.106094 0.001800 NO RMS Displacement 0.017396 0.001200 NO Predicted change in Energy=-3.028017D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C24H25OP Framework group C1[X(C24H25OP)] Deg. of freedom 147 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 0.007237 0.033461 -0.198882 2 6 0 -0.849948 0.031458 -1.881111 3 6 0 -2.222414 0.182109 -1.236083 4 6 0 -3.189753 -1.014680 -1.365144 5 6 0 -4.563136 -0.473548 -0.891013 6 6 0 -4.448525 1.080518 -0.961428 7 6 0 -3.118021 1.349892 -1.686925 8 1 0 -3.254135 1.300489 -2.776527 9 1 0 -2.682232 2.326971 -1.451924 10 1 0 -5.304335 1.545413 -1.462332 11 1 0 -4.395499 1.494891 0.050320 12 1 0 -5.375092 -0.851976 -1.521472 13 1 0 -4.782505 -0.795449 0.132051 14 1 0 -2.844253 -1.884250 -0.798251 15 1 0 -3.244404 -1.313906 -2.420441 16 8 0 -1.773201 0.376131 0.113335 17 1 0 -0.660412 -0.869422 -2.472514 18 1 0 -0.516016 0.896258 -2.466748 19 6 0 1.735019 -0.183373 -1.056298 20 6 0 2.658959 0.861362 -1.210113 21 6 0 3.788068 0.727111 -2.025798 22 6 0 4.021954 -0.460177 -2.715839 23 6 0 3.109387 -1.510490 -2.591699 24 6 0 1.982747 -1.365023 -1.783149 25 1 0 1.289154 -2.200357 -1.706407 26 1 0 3.273472 -2.442936 -3.126748 27 1 0 4.899918 -0.566611 -3.347764 28 1 0 4.483968 1.557685 -2.118188 29 1 0 2.506683 1.802215 -0.691482 30 6 0 0.044915 -1.478863 0.891683 31 6 0 1.237989 -2.169188 1.169482 32 6 0 1.254237 -3.246260 2.056524 33 6 0 0.079273 -3.657920 2.685643 34 6 0 -1.108587 -2.972307 2.432900 35 6 0 -1.125486 -1.889658 1.552630 36 1 0 -2.036435 -1.331468 1.381325 37 1 0 -2.028582 -3.273504 2.927232 38 1 0 0.091886 -4.500493 3.372320 39 1 0 2.190307 -3.762331 2.253566 40 1 0 2.164488 -1.872511 0.693879 41 6 0 0.469213 1.502618 0.840390 42 6 0 1.547801 1.407581 1.732928 43 6 0 1.897116 2.486181 2.545276 44 6 0 1.188604 3.686169 2.458899 45 6 0 0.118517 3.792377 1.570366 46 6 0 -0.249259 2.702807 0.778569 47 1 0 -1.113364 2.774134 0.129945 48 1 0 -0.444375 4.719710 1.502373 49 1 0 1.465164 4.530159 3.085425 50 1 0 2.724475 2.388337 3.243256 51 1 0 2.117166 0.485816 1.801533 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2132186 0.1727364 0.1568608 Standard basis: 6-31G(d) (6D, 7F) There are 444 symmetry adapted cartesian basis functions of A symmetry. There are 444 symmetry adapted basis functions of A symmetry. 444 basis functions, 852 primitive gaussians, 444 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2521.9145513261 Hartrees. NAtoms= 51 NActive= 51 NUniq= 51 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= 444 RedAO= T EigKep= 4.80D-04 NBF= 444 NBsUse= 444 1.00D-06 EigRej= -1.00D+00 NBFU= 444 Initial guess from the checkpoint file: "/scratch/webmo-5066/610391/Gau-1195.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 0.001605 0.000340 -0.000349 Ang= 0.19 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1346.14329331 A.U. after 10 cycles NFock= 10 Conv=0.74D-08 -V/T= 2.0083 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 0.000600819 -0.000186724 0.000882815 2 6 -0.000045625 0.000112627 -0.000262931 3 6 0.000118527 0.000117045 0.000323028 4 6 -0.000031048 -0.000140736 0.000180736 5 6 -0.000018979 0.000109160 -0.000139050 6 6 0.000125394 -0.000200509 0.000139908 7 6 -0.000173364 0.000117553 -0.000224867 8 1 0.000048723 -0.000024821 0.000011621 9 1 -0.000026261 -0.000040907 -0.000056327 10 1 -0.000063784 0.000013381 0.000057870 11 1 0.000033964 0.000021851 0.000029158 12 1 0.000017707 0.000044408 -0.000003780 13 1 -0.000053227 -0.000012633 -0.000048726 14 1 0.000045670 0.000012460 -0.000005025 15 1 0.000001531 -0.000032875 0.000007702 16 8 -0.000203366 -0.000034192 -0.000634878 17 1 -0.000053173 0.000064682 -0.000050843 18 1 0.000004982 -0.000003574 0.000045636 19 6 -0.000073729 0.000109568 -0.000282695 20 6 -0.000018627 -0.000071961 -0.000025292 21 6 -0.000022660 0.000044502 0.000002628 22 6 0.000017635 0.000044079 0.000013183 23 6 -0.000019580 -0.000030780 0.000042719 24 6 0.000090361 -0.000005614 0.000023108 25 1 -0.000015254 -0.000050036 -0.000016554 26 1 0.000006067 0.000008437 -0.000009059 27 1 -0.000008470 -0.000025921 -0.000022967 28 1 -0.000000549 -0.000000960 0.000016063 29 1 0.000054258 -0.000023177 -0.000008885 30 6 -0.000129710 -0.000011148 -0.000042986 31 6 0.000036466 0.000053528 -0.000013493 32 6 0.000030975 -0.000037523 -0.000061115 33 6 -0.000031893 -0.000015879 -0.000022254 34 6 0.000021199 0.000020446 0.000037106 35 6 0.000024326 -0.000056862 -0.000009720 36 1 -0.000044121 -0.000004253 -0.000001274 37 1 0.000016847 0.000019746 -0.000025725 38 1 0.000002251 0.000006215 0.000005206 39 1 -0.000013150 0.000006906 0.000040327 40 1 -0.000031809 -0.000013566 -0.000026470 41 6 -0.000328749 0.000020127 0.000021707 42 6 0.000030415 0.000075982 -0.000094968 43 6 -0.000036373 -0.000041755 0.000041208 44 6 0.000039258 0.000024812 0.000053040 45 6 0.000067694 0.000029736 -0.000092688 46 6 0.000076029 -0.000022955 0.000117375 47 1 0.000001645 0.000080066 0.000021344 48 1 -0.000018816 -0.000013081 0.000024017 49 1 -0.000011658 -0.000017726 -0.000008400 50 1 -0.000008495 0.000005601 0.000019525 51 1 -0.000030271 -0.000042749 0.000033941 ------------------------------------------------------------------- Cartesian Forces: Max 0.000882815 RMS 0.000127512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000318628 RMS 0.000050390 Search for a local minimum. Step number 49 out of a maximum of 306 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 44 46 47 48 49 DE= -3.78D-05 DEPred=-3.03D-05 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 2.23D-01 DXNew= 2.1562D+00 6.6844D-01 Trust test= 1.25D+00 RLast= 2.23D-01 DXMaxT set to 1.28D+00 ITU= 1 1 1 0 -1 0 1 1 1 -1 1 1 1 -1 1 -1 1 -1 1 1 ITU= 1 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00026 0.00071 0.00193 0.00476 0.00733 Eigenvalues --- 0.00937 0.01368 0.01598 0.01799 0.01909 Eigenvalues --- 0.02018 0.02093 0.02595 0.02650 0.02773 Eigenvalues --- 0.02809 0.02835 0.02844 0.02853 0.02854 Eigenvalues --- 0.02855 0.02855 0.02856 0.02856 0.02857 Eigenvalues --- 0.02857 0.02857 0.02858 0.02859 0.02860 Eigenvalues --- 0.02867 0.02870 0.02891 0.02913 0.02958 Eigenvalues --- 0.03078 0.03274 0.03765 0.04133 0.04201 Eigenvalues --- 0.04624 0.04699 0.04893 0.04983 0.05205 Eigenvalues --- 0.05400 0.05423 0.05600 0.05808 0.06001 Eigenvalues --- 0.06882 0.07085 0.07118 0.07359 0.07433 Eigenvalues --- 0.08763 0.09079 0.10455 0.11171 0.11423 Eigenvalues --- 0.12562 0.13407 0.14858 0.15521 0.15880 Eigenvalues --- 0.15985 0.15990 0.15997 0.15999 0.16000 Eigenvalues --- 0.16001 0.16010 0.16019 0.16048 0.16100 Eigenvalues --- 0.16129 0.16136 0.16266 0.18266 0.19670 Eigenvalues --- 0.19849 0.20581 0.21885 0.21983 0.21999 Eigenvalues --- 0.22009 0.22020 0.22066 0.22345 0.22718 Eigenvalues --- 0.23439 0.23858 0.24496 0.25659 0.26465 Eigenvalues --- 0.26995 0.27662 0.28154 0.29093 0.29485 Eigenvalues --- 0.30500 0.30898 0.31458 0.31958 0.31982 Eigenvalues --- 0.32001 0.32043 0.32096 0.32187 0.32199 Eigenvalues --- 0.32310 0.32370 0.32627 0.32828 0.33239 Eigenvalues --- 0.33243 0.33246 0.33249 0.33253 0.33258 Eigenvalues --- 0.33262 0.33270 0.33367 0.33653 0.33839 Eigenvalues --- 0.34114 0.35007 0.36571 0.41327 0.50440 Eigenvalues --- 0.50603 0.50637 0.51135 0.51199 0.51723 Eigenvalues --- 0.55411 0.55882 0.56166 0.56493 0.56676 Eigenvalues --- 0.56738 0.56755 0.56777 0.56820 0.56847 Eigenvalues --- 0.57101 0.57322 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-4.42513732D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.26490 -1.03417 -0.46899 -0.01349 -0.24193 RFO-DIIS coefs: 0.43025 0.06244 -0.12312 0.19797 -0.07386 Iteration 1 RMS(Cart)= 0.02078077 RMS(Int)= 0.00019179 Iteration 2 RMS(Cart)= 0.00028582 RMS(Int)= 0.00006218 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00006218 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.56786 -0.00019 -0.00300 -0.00086 -0.00383 3.56403 R2 3.47672 -0.00032 0.00067 -0.00153 -0.00084 3.47588 R3 3.66792 0.00003 0.00207 -0.00040 0.00167 3.66959 R4 3.52416 0.00010 0.00271 -0.00089 0.00182 3.52598 R5 3.51099 -0.00017 -0.00250 -0.00036 -0.00286 3.50814 R6 2.87985 0.00005 0.00084 0.00008 0.00090 2.88074 R7 2.06773 -0.00000 -0.00039 0.00013 -0.00026 2.06747 R8 2.07213 0.00000 0.00027 0.00009 0.00036 2.07249 R9 2.91821 0.00014 -0.00108 0.00048 -0.00053 2.91768 R10 2.90863 -0.00011 -0.00070 -0.00003 -0.00066 2.90797 R11 2.71251 0.00023 0.00058 0.00040 0.00096 2.71346 R12 2.92987 -0.00008 -0.00273 -0.00003 -0.00277 2.92710 R13 2.06741 -0.00003 0.00006 0.00007 0.00014 2.06755 R14 2.07541 -0.00000 0.00046 -0.00034 0.00012 2.07553 R15 2.94774 -0.00009 0.00165 -0.00019 0.00137 2.94911 R16 2.07006 -0.00001 -0.00031 0.00019 -0.00012 2.06993 R17 2.06871 0.00002 0.00007 -0.00006 0.00001 2.06873 R18 2.90867 0.00014 0.00261 -0.00019 0.00238 2.91106 R19 2.06961 0.00000 -0.00013 0.00006 -0.00007 2.06954 R20 2.06850 -0.00001 -0.00024 0.00008 -0.00016 2.06834 R21 2.07715 -0.00001 -0.00012 -0.00015 -0.00026 2.07689 R22 2.06994 -0.00000 -0.00023 0.00006 -0.00017 2.06976 R23 2.65155 -0.00006 -0.00022 -0.00006 -0.00028 2.65127 R24 2.66309 -0.00004 0.00006 -0.00013 -0.00006 2.66303 R25 2.64444 0.00004 0.00028 -0.00002 0.00026 2.64470 R26 2.05048 0.00004 0.00001 0.00005 0.00005 2.05053 R27 2.63243 0.00002 -0.00010 0.00003 -0.00008 2.63235 R28 2.05509 -0.00001 -0.00007 0.00005 -0.00002 2.05507 R29 2.63977 0.00004 0.00019 0.00001 0.00020 2.63997 R30 2.05405 -0.00001 -0.00006 0.00004 -0.00002 2.05404 R31 2.63495 0.00001 -0.00016 0.00002 -0.00014 2.63482 R32 2.05508 -0.00001 -0.00005 0.00002 -0.00004 2.05504 R33 2.05689 0.00004 0.00034 -0.00011 0.00023 2.05712 R34 2.65716 0.00003 0.00064 -0.00039 0.00025 2.65742 R35 2.65602 0.00002 0.00027 -0.00018 0.00009 2.65611 R36 2.63696 0.00004 -0.00010 0.00009 -0.00001 2.63695 R37 2.04634 0.00001 -0.00031 0.00027 -0.00003 2.04630 R38 2.63601 -0.00001 0.00002 0.00003 0.00004 2.63605 R39 2.05397 -0.00001 -0.00009 0.00006 -0.00003 2.05394 R40 2.63544 0.00002 -0.00017 0.00011 -0.00005 2.63539 R41 2.05417 -0.00001 -0.00002 -0.00000 -0.00003 2.05415 R42 2.63703 -0.00004 0.00007 -0.00015 -0.00008 2.63695 R43 2.05405 -0.00001 -0.00010 0.00007 -0.00003 2.05403 R44 2.04471 -0.00004 -0.00018 0.00005 -0.00013 2.04458 R45 2.65169 -0.00002 -0.00015 -0.00013 -0.00028 2.65141 R46 2.64594 0.00013 0.00053 -0.00025 0.00028 2.64622 R47 2.63568 -0.00007 -0.00003 -0.00001 -0.00004 2.63564 R48 2.05149 0.00004 0.00014 -0.00007 0.00007 2.05156 R49 2.63847 0.00005 -0.00006 0.00001 -0.00004 2.63842 R50 2.05387 -0.00001 -0.00009 0.00004 -0.00005 2.05383 R51 2.63605 -0.00001 0.00014 -0.00006 0.00008 2.63614 R52 2.05393 -0.00001 -0.00007 0.00004 -0.00003 2.05390 R53 2.63843 0.00005 -0.00011 0.00004 -0.00007 2.63836 R54 2.05400 -0.00002 -0.00011 0.00003 -0.00008 2.05392 R55 2.04621 0.00002 0.00041 -0.00019 0.00022 2.04643 A1 1.27870 0.00016 0.00052 0.00063 0.00112 1.27982 A2 1.58123 0.00008 0.00158 0.00032 0.00179 1.58302 A3 2.12863 0.00010 0.01290 -0.00018 0.01277 2.14141 A4 2.22954 -0.00008 -0.01616 0.00045 -0.01576 2.21378 A5 2.84800 0.00025 0.00443 0.00098 0.00566 2.85366 A6 1.64221 -0.00005 -0.00324 -0.00029 -0.00354 1.63868 A7 1.56922 -0.00006 0.00231 0.00001 0.00230 1.57152 A8 1.72111 -0.00012 -0.00407 -0.00047 -0.00452 1.71659 A9 1.68514 -0.00007 0.00014 -0.00030 -0.00013 1.68501 A10 1.88506 0.00000 0.00375 -0.00015 0.00358 1.88864 A11 1.60245 -0.00005 -0.00013 -0.00044 -0.00057 1.60188 A12 1.98647 0.00001 0.00566 -0.00091 0.00473 1.99120 A13 1.91428 0.00002 -0.00625 0.00132 -0.00497 1.90931 A14 2.05574 0.00002 0.00375 -0.00049 0.00325 2.05900 A15 2.00684 0.00004 -0.00307 0.00067 -0.00248 2.00436 A16 1.88380 -0.00003 -0.00031 -0.00008 -0.00034 1.88346 A17 2.03998 0.00001 -0.00104 0.00053 -0.00044 2.03954 A18 2.06583 0.00000 0.00084 -0.00012 0.00077 2.06660 A19 1.70058 -0.00004 -0.00057 0.00001 -0.00058 1.70000 A20 1.77115 0.00001 -0.00022 0.00044 0.00014 1.77130 A21 1.95990 0.00002 0.00009 -0.00076 -0.00068 1.95922 A22 1.93361 0.00000 0.00103 -0.00026 0.00077 1.93439 A23 1.83261 -0.00005 -0.00284 -0.00006 -0.00319 1.82942 A24 1.95505 0.00002 0.00045 0.00095 0.00147 1.95651 A25 1.89930 0.00003 0.00040 -0.00004 0.00046 1.89976 A26 1.98089 0.00000 -0.00099 0.00075 -0.00013 1.98077 A27 1.92289 0.00000 0.00212 -0.00158 0.00061 1.92349 A28 1.87241 -0.00000 0.00092 -0.00008 0.00079 1.87320 A29 1.84298 0.00009 0.00059 0.00028 0.00038 1.84336 A30 1.93907 -0.00005 0.00207 0.00041 0.00261 1.94169 A31 1.93978 -0.00003 -0.00313 -0.00081 -0.00380 1.93598 A32 1.95266 -0.00005 0.00179 0.00024 0.00216 1.95482 A33 1.92822 -0.00001 -0.00188 -0.00028 -0.00200 1.92622 A34 1.86267 0.00004 0.00048 0.00013 0.00054 1.86321 A35 1.83293 -0.00004 0.00255 0.00011 0.00214 1.83507 A36 1.96724 0.00002 -0.00082 -0.00073 -0.00139 1.96585 A37 1.91664 0.00001 -0.00004 0.00116 0.00124 1.91788 A38 1.96666 0.00002 -0.00287 -0.00072 -0.00342 1.96324 A39 1.90450 -0.00001 0.00284 -0.00028 0.00269 1.90719 A40 1.87539 0.00000 -0.00141 0.00049 -0.00100 1.87439 A41 1.80507 0.00002 0.00381 -0.00002 0.00350 1.80857 A42 1.90531 0.00000 -0.00065 0.00022 -0.00034 1.90497 A43 1.96323 -0.00002 -0.00167 0.00085 -0.00074 1.96249 A44 1.93086 -0.00005 -0.00011 -0.00083 -0.00090 1.92995 A45 1.98110 0.00002 -0.00111 -0.00025 -0.00123 1.97988 A46 1.87762 0.00002 -0.00021 0.00002 -0.00024 1.87737 A47 1.68922 -0.00006 -0.00154 -0.00031 -0.00181 1.68741 A48 2.15484 0.00002 0.00227 0.00034 0.00259 2.15743 A49 2.06916 -0.00009 -0.00164 -0.00061 -0.00227 2.06689 A50 2.03983 0.00007 -0.00011 0.00035 0.00022 2.04006 A51 2.12207 -0.00002 0.00001 -0.00019 -0.00017 2.12190 A52 2.09532 -0.00003 0.00009 -0.00005 0.00004 2.09536 A53 2.06579 0.00006 -0.00010 0.00024 0.00013 2.06592 A54 2.10131 -0.00002 0.00001 -0.00004 -0.00002 2.10129 A55 2.08583 0.00002 -0.00012 0.00011 -0.00001 2.08582 A56 2.09604 0.00001 0.00011 -0.00007 0.00003 2.09607 A57 2.07960 0.00001 -0.00000 0.00011 0.00011 2.07971 A58 2.10256 0.00000 0.00016 -0.00009 0.00007 2.10263 A59 2.10100 -0.00002 -0.00016 -0.00002 -0.00017 2.10083 A60 2.09548 -0.00001 -0.00016 -0.00002 -0.00018 2.09530 A61 2.09716 0.00000 -0.00000 -0.00002 -0.00002 2.09714 A62 2.09054 0.00001 0.00016 0.00003 0.00020 2.09074 A63 2.12774 -0.00003 0.00024 -0.00020 0.00005 2.12779 A64 2.08877 0.00001 -0.00027 0.00014 -0.00014 2.08863 A65 2.06655 0.00001 0.00001 0.00006 0.00007 2.06663 A66 2.13034 0.00004 -0.00021 0.00008 -0.00015 2.13020 A67 2.08885 -0.00002 0.00104 -0.00069 0.00034 2.08919 A68 2.06027 -0.00002 -0.00090 0.00065 -0.00025 2.06002 A69 2.11112 -0.00001 0.00044 -0.00046 -0.00001 2.11111 A70 2.09982 0.00005 0.00036 0.00011 0.00048 2.10029 A71 2.07225 -0.00003 -0.00081 0.00034 -0.00046 2.07179 A72 2.09980 0.00002 0.00011 0.00005 0.00016 2.09996 A73 2.08490 -0.00002 -0.00000 -0.00020 -0.00020 2.08470 A74 2.09848 0.00000 -0.00010 0.00014 0.00004 2.09852 A75 2.08360 -0.00001 -0.00024 0.00013 -0.00011 2.08349 A76 2.09888 0.00001 0.00008 -0.00002 0.00005 2.09894 A77 2.10067 0.00000 0.00017 -0.00011 0.00006 2.10074 A78 2.10139 0.00000 0.00014 -0.00014 -0.00000 2.10139 A79 2.09702 0.00001 0.00002 0.00014 0.00016 2.09718 A80 2.08475 -0.00001 -0.00016 -0.00000 -0.00016 2.08458 A81 2.10984 0.00003 0.00046 -0.00023 0.00024 2.11008 A82 2.06672 -0.00002 -0.00032 0.00006 -0.00026 2.06646 A83 2.10634 -0.00001 -0.00013 0.00016 0.00003 2.10637 A84 2.08675 0.00003 0.00119 0.00027 0.00146 2.08822 A85 2.12412 -0.00006 -0.00126 -0.00037 -0.00164 2.12249 A86 2.07209 0.00004 0.00007 0.00012 0.00019 2.07228 A87 2.10668 -0.00002 -0.00011 -0.00006 -0.00017 2.10651 A88 2.09536 -0.00003 -0.00017 -0.00022 -0.00039 2.09498 A89 2.08112 0.00005 0.00028 0.00027 0.00055 2.08167 A90 2.09615 0.00002 0.00009 -0.00000 0.00009 2.09624 A91 2.08871 -0.00002 -0.00025 0.00012 -0.00014 2.08858 A92 2.09832 -0.00000 0.00016 -0.00012 0.00005 2.09836 A93 2.08762 0.00003 0.00013 -0.00002 0.00011 2.08773 A94 2.09740 -0.00003 -0.00012 -0.00007 -0.00019 2.09721 A95 2.09814 0.00001 -0.00001 0.00008 0.00008 2.09822 A96 2.09889 -0.00002 -0.00016 -0.00001 -0.00017 2.09872 A97 2.09679 0.00004 0.00021 0.00005 0.00026 2.09705 A98 2.08738 -0.00002 -0.00006 -0.00003 -0.00009 2.08729 A99 2.10449 -0.00004 -0.00002 -0.00002 -0.00005 2.10444 A100 2.08564 0.00006 0.00068 0.00017 0.00086 2.08650 A101 2.09268 -0.00001 -0.00062 -0.00014 -0.00076 2.09192 D1 -0.09696 -0.00001 -0.00663 -0.00042 -0.00709 -0.10405 D2 -2.21905 -0.00000 -0.01252 0.00065 -0.01195 -2.23100 D3 1.95195 0.00002 -0.01147 0.00042 -0.01110 1.94086 D4 3.12873 -0.00007 -0.01748 -0.00068 -0.01801 3.11072 D5 1.00665 -0.00007 -0.02337 0.00039 -0.02287 0.98377 D6 -1.10554 -0.00005 -0.02232 0.00015 -0.02202 -1.12756 D7 1.37387 0.00000 -0.01515 -0.00030 -0.01542 1.35845 D8 -0.74821 0.00001 -0.02104 0.00077 -0.02029 -0.76850 D9 -2.86039 0.00002 -0.01999 0.00053 -0.01943 -2.87983 D10 -1.43069 -0.00010 -0.01806 -0.00076 -0.01882 -1.44951 D11 2.73041 -0.00010 -0.02395 0.00031 -0.02369 2.70672 D12 0.61822 -0.00008 -0.02290 0.00008 -0.02283 0.59539 D13 0.10364 -0.00000 0.00708 0.00043 0.00755 0.11119 D14 0.39813 0.00001 -0.02701 0.00048 -0.02655 0.37157 D15 -2.02890 -0.00011 -0.00747 0.00060 -0.00684 -2.03574 D16 2.36851 -0.00011 -0.01134 0.00075 -0.01052 2.35799 D17 1.80837 -0.00004 -0.00212 0.00001 -0.00214 1.80623 D18 -1.11627 -0.00004 -0.00473 -0.00043 -0.00519 -1.12145 D19 1.52669 -0.00006 0.03037 -0.00009 0.03032 1.55701 D20 -1.39794 -0.00007 0.02776 -0.00052 0.02728 -1.37067 D21 -2.33715 0.00007 0.01087 -0.00017 0.01068 -2.32646 D22 1.02140 0.00007 0.00826 -0.00060 0.00764 1.02904 D23 -0.42783 0.00004 0.01399 -0.00046 0.01354 -0.41429 D24 2.93072 0.00004 0.01138 -0.00090 0.01050 2.94121 D25 1.97042 -0.00002 0.00438 0.00087 0.00527 1.97569 D26 -1.26555 -0.00005 0.00300 0.00144 0.00446 -1.26109 D27 -3.04210 0.00012 0.00131 0.00146 0.00275 -3.03935 D28 0.00511 0.00009 -0.00007 0.00203 0.00194 0.00705 D29 0.29249 -0.00007 0.00241 0.00083 0.00327 0.29576 D30 -2.94349 -0.00010 0.00104 0.00141 0.00247 -2.94102 D31 -1.44971 0.00005 0.00296 0.00136 0.00429 -1.44542 D32 1.59750 0.00002 0.00158 0.00193 0.00348 1.60098 D33 -2.67287 0.00004 -0.00747 -0.00139 -0.00883 -2.68170 D34 0.49165 0.00005 -0.00727 -0.00254 -0.00978 0.48188 D35 2.41356 -0.00013 -0.01468 -0.00209 -0.01681 2.39675 D36 -0.70511 -0.00013 -0.01448 -0.00324 -0.01776 -0.72286 D37 -0.99972 0.00008 -0.00857 -0.00114 -0.00970 -1.00942 D38 2.16481 0.00008 -0.00837 -0.00229 -0.01065 2.15416 D39 0.76818 -0.00007 -0.01214 -0.00178 -0.01393 0.75425 D40 -2.35049 -0.00007 -0.01194 -0.00293 -0.01487 -2.36536 D41 -1.96862 -0.00001 0.00900 0.00115 0.01015 -1.95847 D42 2.18840 -0.00003 0.00953 0.00011 0.00964 2.19804 D43 0.12013 -0.00001 0.00827 0.00047 0.00875 0.12888 D44 0.09526 -0.00002 0.01674 -0.00035 0.01641 0.11167 D45 -2.03090 -0.00005 0.01728 -0.00139 0.01590 -2.01500 D46 2.18401 -0.00002 0.01602 -0.00102 0.01501 2.19902 D47 2.34696 -0.00001 0.01689 -0.00027 0.01660 2.36357 D48 0.22080 -0.00004 0.01742 -0.00131 0.01609 0.23689 D49 -1.84748 -0.00001 0.01617 -0.00094 0.01521 -1.83227 D50 -2.94335 -0.00001 -0.01645 0.00079 -0.01562 -2.95897 D51 1.18238 0.00000 -0.01360 -0.00064 -0.01421 1.16817 D52 -0.88492 -0.00002 -0.01526 -0.00109 -0.01638 -0.90130 D53 -0.66965 0.00000 -0.01623 0.00137 -0.01479 -0.68443 D54 -2.82710 0.00002 -0.01338 -0.00006 -0.01338 -2.84048 D55 1.38878 -0.00001 -0.01503 -0.00052 -0.01554 1.37324 D56 1.39575 0.00002 -0.01511 0.00098 -0.01411 1.38164 D57 -0.76171 0.00003 -0.01226 -0.00046 -0.01270 -0.77441 D58 -2.82901 0.00001 -0.01392 -0.00091 -0.01487 -2.84387 D59 3.02810 -0.00001 -0.00802 0.00037 -0.00769 3.02041 D60 0.97205 0.00004 -0.00958 0.00123 -0.00831 0.96374 D61 -1.11075 0.00002 -0.00782 0.00052 -0.00731 -1.11806 D62 0.77062 -0.00004 -0.00703 -0.00064 -0.00777 0.76286 D63 -1.28542 0.00001 -0.00859 0.00023 -0.00839 -1.29382 D64 2.91496 -0.00001 -0.00683 -0.00048 -0.00740 2.90757 D65 -1.31359 -0.00006 -0.00747 0.00011 -0.00740 -1.32099 D66 2.91355 -0.00001 -0.00903 0.00098 -0.00802 2.90552 D67 0.83075 -0.00003 -0.00727 0.00027 -0.00703 0.82372 D68 -0.12410 0.00001 -0.00836 -0.00051 -0.00891 -0.13301 D69 2.02469 0.00001 -0.00986 -0.00021 -0.01004 2.01466 D70 -2.29170 0.00003 -0.00946 -0.00027 -0.00980 -2.30149 D71 0.31721 0.00001 0.03265 -0.00157 0.03110 0.34831 D72 2.43768 -0.00001 0.03633 -0.00086 0.03543 2.47311 D73 -1.77416 -0.00002 0.03624 -0.00096 0.03533 -1.73884 D74 2.45806 0.00001 0.03064 0.00001 0.03065 2.48871 D75 -1.70466 -0.00002 0.03433 0.00071 0.03498 -1.66968 D76 0.36669 -0.00002 0.03424 0.00062 0.03488 0.40156 D77 -1.72516 0.00000 0.03269 -0.00072 0.03201 -1.69315 D78 0.39530 -0.00002 0.03637 -0.00001 0.03634 0.43165 D79 2.46665 -0.00002 0.03628 -0.00011 0.03624 2.50289 D80 0.15978 -0.00006 -0.03708 0.00110 -0.03599 0.12380 D81 2.30712 -0.00005 -0.03940 -0.00014 -0.03959 2.26753 D82 -1.88580 -0.00003 -0.04175 0.00080 -0.04091 -1.92671 D83 -1.95186 -0.00004 -0.04096 0.00028 -0.04064 -1.99251 D84 0.19548 -0.00003 -0.04328 -0.00096 -0.04425 0.15123 D85 2.28574 -0.00000 -0.04564 -0.00002 -0.04557 2.24017 D86 2.25875 -0.00005 -0.04148 0.00014 -0.04138 2.21737 D87 -1.87709 -0.00004 -0.04380 -0.00110 -0.04499 -1.92208 D88 0.21317 -0.00002 -0.04616 -0.00016 -0.04631 0.16686 D89 -0.57867 0.00004 0.02766 -0.00027 0.02738 -0.55129 D90 1.45946 0.00003 0.02892 -0.00040 0.02847 1.48793 D91 -2.71111 0.00004 0.02779 -0.00116 0.02664 -2.68447 D92 -2.72638 0.00004 0.02865 0.00098 0.02968 -2.69670 D93 -0.68826 0.00003 0.02991 0.00085 0.03077 -0.65748 D94 1.42436 0.00003 0.02878 0.00009 0.02894 1.45330 D95 1.47518 0.00002 0.03032 0.00100 0.03129 1.50646 D96 -2.76988 0.00001 0.03158 0.00087 0.03238 -2.73750 D97 -0.65726 0.00002 0.03045 0.00011 0.03055 -0.62672 D98 -2.94989 0.00003 -0.00231 0.00019 -0.00213 -2.95202 D99 0.19013 0.00001 -0.00335 0.00058 -0.00278 0.18736 D100 -0.02189 0.00001 0.00007 0.00051 0.00058 -0.02131 D101 3.11814 -0.00000 -0.00097 0.00090 -0.00007 3.11807 D102 2.96784 -0.00001 0.00285 -0.00030 0.00253 2.97037 D103 -0.19074 -0.00002 0.00217 -0.00041 0.00176 -0.18898 D104 0.02895 -0.00001 0.00008 -0.00072 -0.00063 0.02832 D105 -3.12963 -0.00002 -0.00059 -0.00082 -0.00140 -3.13103 D106 0.00341 -0.00001 -0.00031 0.00008 -0.00024 0.00317 D107 -3.13828 -0.00001 -0.00018 -0.00006 -0.00025 -3.13853 D108 -3.13665 0.00000 0.00071 -0.00031 0.00040 -3.13625 D109 0.00485 0.00001 0.00084 -0.00045 0.00039 0.00524 D110 0.00915 0.00000 0.00040 -0.00048 -0.00007 0.00907 D111 -3.13889 0.00002 0.00063 0.00010 0.00073 -3.13816 D112 -3.13235 0.00000 0.00028 -0.00034 -0.00007 -3.13242 D113 0.00279 0.00002 0.00050 0.00024 0.00074 0.00353 D114 -0.00229 0.00000 -0.00026 0.00028 0.00002 -0.00227 D115 3.13662 0.00001 -0.00005 0.00042 0.00037 3.13699 D116 -3.13744 -0.00002 -0.00049 -0.00030 -0.00079 -3.13823 D117 0.00147 -0.00001 -0.00028 -0.00015 -0.00043 0.00104 D118 -0.01741 -0.00000 0.00002 0.00034 0.00035 -0.01706 D119 3.14096 0.00002 0.00068 0.00044 0.00112 -3.14111 D120 3.12685 -0.00001 -0.00019 0.00019 -0.00000 3.12685 D121 0.00204 0.00001 0.00047 0.00029 0.00076 0.00280 D122 3.06906 -0.00002 -0.00139 0.00003 -0.00137 3.06769 D123 -0.07448 -0.00002 -0.00150 -0.00009 -0.00160 -0.07608 D124 0.02038 0.00000 -0.00014 -0.00047 -0.00061 0.01977 D125 -3.12317 0.00000 -0.00025 -0.00058 -0.00083 -3.12400 D126 -3.07841 0.00003 0.00162 0.00007 0.00167 -3.07673 D127 0.03782 0.00002 0.00234 -0.00017 0.00216 0.03998 D128 -0.02744 0.00001 0.00031 0.00059 0.00090 -0.02653 D129 3.08879 -0.00000 0.00104 0.00035 0.00139 3.09018 D130 0.00018 -0.00001 0.00003 -0.00001 0.00001 0.00019 D131 -3.14142 -0.00002 -0.00046 -0.00034 -0.00081 3.14096 D132 -3.13950 -0.00001 0.00014 0.00010 0.00023 -3.13926 D133 0.00210 -0.00002 -0.00036 -0.00023 -0.00059 0.00151 D134 -0.01415 0.00000 -0.00008 0.00038 0.00030 -0.01385 D135 3.13574 0.00000 -0.00042 0.00030 -0.00011 3.13562 D136 3.12744 0.00002 0.00041 0.00072 0.00113 3.12856 D137 -0.00586 0.00002 0.00007 0.00064 0.00071 -0.00515 D138 0.00712 0.00001 0.00025 -0.00025 -0.00000 0.00712 D139 -3.12633 0.00001 -0.00024 0.00034 0.00010 -3.12624 D140 3.14041 0.00001 0.00059 -0.00018 0.00041 3.14082 D141 0.00695 0.00001 0.00010 0.00041 0.00051 0.00747 D142 0.01405 -0.00001 -0.00036 -0.00025 -0.00061 0.01344 D143 -3.10160 -0.00000 -0.00110 -0.00000 -0.00111 -3.10271 D144 -3.13563 -0.00002 0.00013 -0.00083 -0.00071 -3.13633 D145 0.03191 -0.00001 -0.00061 -0.00059 -0.00120 0.03070 D146 -3.11730 0.00002 0.00004 -0.00056 -0.00053 -3.11783 D147 0.01780 -0.00000 -0.00008 -0.00058 -0.00066 0.01714 D148 0.00205 0.00002 -0.00018 0.00055 0.00037 0.00242 D149 3.13715 -0.00000 -0.00030 0.00053 0.00023 3.13738 D150 3.14151 -0.00002 -0.00005 0.00059 0.00053 -3.14114 D151 0.02915 -0.00004 -0.00140 0.00008 -0.00133 0.02782 D152 0.02266 -0.00002 0.00013 -0.00056 -0.00042 0.02224 D153 -3.08970 -0.00004 -0.00122 -0.00107 -0.00228 -3.09199 D154 -0.02158 -0.00000 0.00026 -0.00014 0.00012 -0.02147 D155 3.12269 -0.00000 0.00027 -0.00013 0.00014 3.12283 D156 3.12645 0.00002 0.00038 -0.00012 0.00025 3.12670 D157 -0.01246 0.00001 0.00039 -0.00011 0.00028 -0.01219 D158 0.01637 -0.00001 -0.00027 -0.00027 -0.00054 0.01582 D159 -3.13260 -0.00000 -0.00002 -0.00034 -0.00036 -3.13295 D160 -3.12792 -0.00001 -0.00028 -0.00028 -0.00057 -3.12849 D161 0.00630 -0.00000 -0.00003 -0.00035 -0.00038 0.00592 D162 0.00823 0.00001 0.00023 0.00026 0.00049 0.00872 D163 3.13233 0.00001 0.00041 0.00020 0.00061 3.13294 D164 -3.12599 0.00000 -0.00003 0.00033 0.00030 -3.12569 D165 -0.00189 0.00001 0.00016 0.00027 0.00042 -0.00147 D166 -0.02800 0.00001 -0.00015 0.00016 0.00000 -0.02800 D167 3.08425 0.00003 0.00122 0.00067 0.00190 3.08614 D168 3.13099 0.00000 -0.00034 0.00022 -0.00012 3.13087 D169 -0.03995 0.00002 0.00104 0.00074 0.00177 -0.03817 Item Value Threshold Converged? Maximum Force 0.000319 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.099643 0.001800 NO RMS Displacement 0.020751 0.001200 NO Predicted change in Energy=-2.101881D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C24H25OP Framework group C1[X(C24H25OP)] Deg. of freedom 147 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 0.005543 0.036915 -0.199299 2 6 0 -0.848020 0.058481 -1.880959 3 6 0 -2.222424 0.190246 -1.234801 4 6 0 -3.176991 -1.015294 -1.373775 5 6 0 -4.547549 -0.495083 -0.873565 6 6 0 -4.464247 1.060759 -0.962444 7 6 0 -3.130077 1.352222 -1.675237 8 1 0 -3.258837 1.315550 -2.766094 9 1 0 -2.707219 2.331103 -1.425026 10 1 0 -5.321913 1.499704 -1.483112 11 1 0 -4.437561 1.490266 0.043925 12 1 0 -5.368902 -0.897185 -1.476481 13 1 0 -4.731393 -0.808363 0.159138 14 1 0 -2.816561 -1.891032 -0.825849 15 1 0 -3.241680 -1.296344 -2.433559 16 8 0 -1.774420 0.376193 0.116693 17 1 0 -0.651419 -0.826884 -2.492876 18 1 0 -0.518052 0.938863 -2.445605 19 6 0 1.734700 -0.190207 -1.053272 20 6 0 2.670874 0.844569 -1.198890 21 6 0 3.801752 0.700796 -2.010730 22 6 0 4.024967 -0.486299 -2.704544 23 6 0 3.100183 -1.526914 -2.588190 24 6 0 1.972169 -1.371860 -1.783469 25 1 0 1.269310 -2.200026 -1.711788 26 1 0 3.256162 -2.459102 -3.126065 27 1 0 4.904503 -0.600468 -3.332909 28 1 0 4.507308 1.523829 -2.097060 29 1 0 2.526818 1.785135 -0.677340 30 6 0 0.042009 -1.475297 0.893103 31 6 0 1.235196 -2.164506 1.173853 32 6 0 1.250824 -3.239845 2.062999 33 6 0 0.075327 -3.651086 2.691444 34 6 0 -1.112635 -2.966880 2.435539 35 6 0 -1.129054 -1.886196 1.552915 36 1 0 -2.040318 -1.329673 1.378327 37 1 0 -2.033170 -3.267460 2.929211 38 1 0 0.087557 -4.492390 3.379662 39 1 0 2.186847 -3.755374 2.261576 40 1 0 2.162363 -1.868762 0.699011 41 6 0 0.470563 1.508894 0.831891 42 6 0 1.539701 1.413419 1.735455 43 6 0 1.889812 2.496694 2.541173 44 6 0 1.191741 3.701364 2.437138 45 6 0 0.131335 3.808195 1.537079 46 6 0 -0.237507 2.714344 0.751773 47 1 0 -1.093700 2.788001 0.092805 48 1 0 -0.423194 4.739349 1.454772 49 1 0 1.469015 4.548637 3.058871 50 1 0 2.709739 2.398706 3.247811 51 1 0 2.100609 0.487548 1.817681 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2134238 0.1730259 0.1566877 Standard basis: 6-31G(d) (6D, 7F) There are 444 symmetry adapted cartesian basis functions of A symmetry. There are 444 symmetry adapted basis functions of A symmetry. 444 basis functions, 852 primitive gaussians, 444 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2522.2982419457 Hartrees. NAtoms= 51 NActive= 51 NUniq= 51 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= 444 RedAO= T EigKep= 4.79D-04 NBF= 444 NBsUse= 444 1.00D-06 EigRej= -1.00D+00 NBFU= 444 Initial guess from the checkpoint file: "/scratch/webmo-5066/610391/Gau-1195.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999998 0.001808 0.000171 0.000415 Ang= 0.21 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1346.14331458 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0083 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 0.000098753 -0.000142034 0.000073836 2 6 0.000117896 0.000039276 -0.000069082 3 6 -0.000010735 0.000050623 0.000116624 4 6 0.000002606 0.000014631 0.000038045 5 6 0.000091745 0.000048007 -0.000104113 6 6 0.000018495 -0.000111272 0.000078989 7 6 -0.000052194 0.000036342 -0.000051683 8 1 -0.000007482 0.000001125 0.000001070 9 1 -0.000010203 -0.000030149 -0.000016805 10 1 -0.000017076 0.000006097 0.000032597 11 1 0.000010463 -0.000024748 0.000025249 12 1 0.000005093 0.000032345 -0.000004440 13 1 -0.000003512 -0.000025571 -0.000027136 14 1 0.000027098 -0.000000978 -0.000009205 15 1 -0.000026706 0.000022690 0.000023785 16 8 -0.000223566 0.000188918 -0.000064411 17 1 0.000005611 -0.000040698 0.000006667 18 1 -0.000028788 -0.000024711 0.000041849 19 6 0.000062438 0.000072156 -0.000033925 20 6 -0.000010703 0.000009002 0.000027680 21 6 0.000007405 -0.000000064 -0.000007695 22 6 -0.000002636 -0.000002315 0.000006213 23 6 -0.000016435 -0.000003486 -0.000000382 24 6 0.000027062 -0.000005898 0.000030042 25 1 0.000004339 -0.000012662 -0.000014284 26 1 -0.000006083 0.000006550 0.000002537 27 1 0.000000201 0.000004741 -0.000000916 28 1 -0.000007342 0.000004685 0.000004355 29 1 0.000002823 -0.000021688 -0.000008567 30 6 -0.000074621 -0.000004856 -0.000017038 31 6 0.000061120 0.000044520 0.000005919 32 6 0.000017858 -0.000057886 -0.000029503 33 6 -0.000037317 0.000010194 -0.000017532 34 6 0.000013274 0.000007399 0.000019625 35 6 -0.000000739 -0.000050466 0.000006183 36 1 -0.000025047 -0.000018918 -0.000032627 37 1 -0.000002774 -0.000004081 -0.000006314 38 1 -0.000000382 -0.000001339 -0.000006469 39 1 -0.000005715 0.000000685 0.000001954 40 1 0.000003789 0.000011490 0.000004902 41 6 -0.000016513 -0.000018799 -0.000039341 42 6 0.000021829 -0.000004166 -0.000007973 43 6 -0.000003199 -0.000008791 0.000002104 44 6 0.000005688 0.000016781 0.000010325 45 6 0.000012473 0.000015702 -0.000013933 46 6 -0.000045708 -0.000012511 0.000020084 47 1 0.000008859 0.000024220 0.000008958 48 1 0.000007136 -0.000002284 0.000000860 49 1 0.000003347 -0.000005847 -0.000001491 50 1 0.000001004 0.000007960 -0.000001896 51 1 -0.000002930 -0.000039921 -0.000003690 ------------------------------------------------------------------- Cartesian Forces: Max 0.000223566 RMS 0.000042147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000178023 RMS 0.000027772 Search for a local minimum. Step number 50 out of a maximum of 306 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 47 48 49 50 DE= -2.13D-05 DEPred=-2.10D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.20D-01 DXNew= 2.1562D+00 6.6086D-01 Trust test= 1.01D+00 RLast= 2.20D-01 DXMaxT set to 1.28D+00 ITU= 1 1 1 1 0 -1 0 1 1 1 -1 1 1 1 -1 1 -1 1 -1 1 ITU= 1 1 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00025 0.00073 0.00190 0.00480 0.00727 Eigenvalues --- 0.00933 0.01393 0.01613 0.01801 0.01915 Eigenvalues --- 0.02009 0.02080 0.02593 0.02635 0.02773 Eigenvalues --- 0.02799 0.02834 0.02844 0.02853 0.02854 Eigenvalues --- 0.02855 0.02855 0.02856 0.02856 0.02857 Eigenvalues --- 0.02857 0.02857 0.02858 0.02859 0.02860 Eigenvalues --- 0.02865 0.02873 0.02889 0.02913 0.02958 Eigenvalues --- 0.03076 0.03269 0.03759 0.04132 0.04170 Eigenvalues --- 0.04636 0.04695 0.04887 0.05006 0.05205 Eigenvalues --- 0.05398 0.05426 0.05607 0.05797 0.05971 Eigenvalues --- 0.06908 0.07102 0.07118 0.07350 0.07424 Eigenvalues --- 0.08786 0.09077 0.10411 0.11185 0.11420 Eigenvalues --- 0.12463 0.13407 0.14828 0.15602 0.15884 Eigenvalues --- 0.15977 0.15990 0.15997 0.15999 0.16000 Eigenvalues --- 0.16001 0.16011 0.16017 0.16044 0.16084 Eigenvalues --- 0.16127 0.16135 0.16264 0.18583 0.19687 Eigenvalues --- 0.19828 0.20628 0.21857 0.21985 0.21996 Eigenvalues --- 0.22011 0.22019 0.22066 0.22320 0.22654 Eigenvalues --- 0.23431 0.23845 0.24418 0.25535 0.26442 Eigenvalues --- 0.26947 0.27654 0.28178 0.29125 0.29579 Eigenvalues --- 0.30515 0.30891 0.31417 0.31958 0.31975 Eigenvalues --- 0.32003 0.32040 0.32100 0.32179 0.32202 Eigenvalues --- 0.32313 0.32374 0.32637 0.32816 0.33239 Eigenvalues --- 0.33243 0.33246 0.33249 0.33253 0.33258 Eigenvalues --- 0.33262 0.33270 0.33368 0.33656 0.33842 Eigenvalues --- 0.34094 0.34968 0.36547 0.41379 0.50439 Eigenvalues --- 0.50603 0.50620 0.51133 0.51168 0.51726 Eigenvalues --- 0.55430 0.55880 0.56165 0.56481 0.56670 Eigenvalues --- 0.56751 0.56760 0.56784 0.56822 0.56849 Eigenvalues --- 0.57105 0.57304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-9.63205852D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.18681 0.24235 -0.36565 -0.18704 -0.06465 RFO-DIIS coefs: 0.09059 0.01559 -0.02228 -0.02606 0.13035 Iteration 1 RMS(Cart)= 0.00918646 RMS(Int)= 0.00012519 Iteration 2 RMS(Cart)= 0.00006200 RMS(Int)= 0.00011628 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00011628 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.56403 0.00005 -0.00058 0.00117 0.00091 3.56494 R2 3.47588 -0.00016 -0.00359 -0.00019 -0.00348 3.47240 R3 3.66959 -0.00003 0.00090 -0.00087 0.00003 3.66963 R4 3.52598 0.00009 0.00128 -0.00068 0.00060 3.52658 R5 3.50814 0.00000 0.00055 0.00025 0.00080 3.50894 R6 2.88074 -0.00008 0.00042 -0.00058 -0.00054 2.88021 R7 2.06747 0.00001 -0.00005 -0.00000 -0.00005 2.06743 R8 2.07249 -0.00003 -0.00009 0.00005 -0.00003 2.07245 R9 2.91768 -0.00001 -0.00036 -0.00013 -0.00043 2.91725 R10 2.90797 -0.00002 -0.00081 0.00037 -0.00046 2.90751 R11 2.71346 0.00001 0.00106 -0.00033 0.00033 2.71380 R12 2.92710 0.00003 -0.00170 0.00046 -0.00119 2.92591 R13 2.06755 -0.00001 -0.00002 0.00003 0.00001 2.06756 R14 2.07553 0.00004 0.00006 0.00009 0.00015 2.07569 R15 2.94911 -0.00012 0.00062 -0.00041 0.00018 2.94929 R16 2.06993 -0.00001 -0.00006 -0.00003 -0.00009 2.06984 R17 2.06873 0.00003 0.00001 0.00008 0.00009 2.06882 R18 2.91106 0.00009 0.00155 -0.00013 0.00136 2.91242 R19 2.06954 0.00001 -0.00007 0.00007 0.00000 2.06954 R20 2.06834 -0.00001 -0.00008 0.00001 -0.00007 2.06827 R21 2.07689 0.00000 -0.00013 0.00004 -0.00010 2.07679 R22 2.06976 -0.00001 -0.00011 -0.00000 -0.00011 2.06965 R23 2.65127 -0.00002 -0.00002 -0.00009 -0.00011 2.65116 R24 2.66303 0.00000 0.00003 -0.00001 0.00002 2.66305 R25 2.64470 0.00001 0.00015 -0.00010 0.00006 2.64475 R26 2.05053 -0.00000 -0.00008 0.00005 -0.00003 2.05050 R27 2.63235 0.00001 -0.00000 -0.00000 -0.00001 2.63235 R28 2.05507 0.00000 -0.00006 0.00005 -0.00001 2.05506 R29 2.63997 0.00001 0.00007 -0.00002 0.00005 2.64003 R30 2.05404 0.00000 -0.00004 0.00004 -0.00000 2.05403 R31 2.63482 0.00002 0.00000 0.00001 0.00001 2.63483 R32 2.05504 0.00000 -0.00004 0.00004 -0.00000 2.05504 R33 2.05712 0.00000 0.00011 -0.00009 0.00001 2.05713 R34 2.65742 -0.00003 0.00014 -0.00027 -0.00013 2.65729 R35 2.65611 0.00005 0.00019 -0.00009 0.00010 2.65621 R36 2.63695 0.00004 0.00013 0.00002 0.00016 2.63711 R37 2.04630 0.00001 -0.00020 0.00013 -0.00007 2.04624 R38 2.63605 -0.00004 -0.00005 -0.00004 -0.00009 2.63597 R39 2.05394 0.00000 -0.00006 0.00005 -0.00000 2.05393 R40 2.63539 0.00002 0.00001 0.00006 0.00007 2.63546 R41 2.05415 0.00000 -0.00003 0.00002 -0.00000 2.05414 R42 2.63695 0.00001 -0.00007 0.00003 -0.00004 2.63690 R43 2.05403 0.00000 -0.00006 0.00005 -0.00001 2.05401 R44 2.04458 -0.00004 -0.00009 0.00008 -0.00001 2.04457 R45 2.65141 0.00000 0.00003 -0.00009 -0.00006 2.65136 R46 2.64622 -0.00000 0.00032 -0.00018 0.00015 2.64637 R47 2.63564 0.00001 -0.00015 0.00014 -0.00002 2.63562 R48 2.05156 0.00002 0.00010 -0.00004 0.00006 2.05163 R49 2.63842 0.00001 0.00012 -0.00009 0.00003 2.63846 R50 2.05383 0.00000 -0.00003 0.00004 0.00000 2.05383 R51 2.63614 -0.00001 -0.00007 0.00004 -0.00003 2.63611 R52 2.05390 0.00000 -0.00003 0.00002 -0.00001 2.05390 R53 2.63836 0.00002 0.00024 -0.00016 0.00008 2.63844 R54 2.05392 0.00000 -0.00007 0.00007 0.00000 2.05392 R55 2.04643 0.00001 0.00025 -0.00005 0.00019 2.04663 A1 1.27982 -0.00004 0.00060 -0.00027 -0.00007 1.27975 A2 1.58302 -0.00003 0.00097 -0.00020 0.00025 1.58327 A3 2.14141 0.00007 -0.00189 -0.00032 -0.00224 2.13916 A4 2.21378 -0.00000 0.00342 -0.00001 0.00358 2.21736 A5 2.85366 -0.00007 -0.00086 -0.00050 -0.00062 2.85305 A6 1.63868 0.00008 0.00171 0.00037 0.00182 1.64050 A7 1.57152 0.00001 -0.00100 0.00005 -0.00120 1.57032 A8 1.71659 -0.00002 0.00034 -0.00002 0.00018 1.71677 A9 1.68501 0.00002 -0.00097 0.00008 -0.00033 1.68468 A10 1.88864 -0.00006 -0.00158 0.00037 -0.00135 1.88729 A11 1.60188 0.00002 -0.00052 -0.00012 -0.00033 1.60155 A12 1.99120 -0.00001 0.00070 0.00057 0.00130 1.99250 A13 1.90931 0.00001 0.00028 -0.00027 -0.00018 1.90912 A14 2.05900 -0.00001 0.00045 -0.00040 -0.00012 2.05888 A15 2.00436 -0.00001 -0.00110 0.00026 -0.00074 2.00362 A16 1.88346 0.00000 0.00010 -0.00000 0.00010 1.88356 A17 2.03954 0.00004 0.00083 -0.00007 0.00070 2.04025 A18 2.06660 0.00002 0.00004 -0.00005 0.00004 2.06664 A19 1.70000 -0.00006 -0.00101 0.00028 -0.00082 1.69919 A20 1.77130 -0.00004 0.00069 -0.00036 0.00039 1.77169 A21 1.95922 0.00002 -0.00044 -0.00011 -0.00059 1.95863 A22 1.93439 0.00003 -0.00030 0.00037 0.00016 1.93455 A23 1.82942 0.00002 -0.00188 0.00037 -0.00122 1.82820 A24 1.95651 -0.00001 0.00024 0.00006 0.00017 1.95668 A25 1.89976 -0.00001 0.00085 -0.00054 0.00027 1.90004 A26 1.98077 -0.00001 -0.00056 0.00024 -0.00039 1.98037 A27 1.92349 0.00000 0.00116 -0.00034 0.00076 1.92425 A28 1.87320 0.00001 0.00025 0.00015 0.00044 1.87364 A29 1.84336 0.00002 0.00025 -0.00014 0.00027 1.84363 A30 1.94169 -0.00002 0.00140 -0.00016 0.00117 1.94286 A31 1.93598 0.00001 -0.00188 0.00022 -0.00169 1.93429 A32 1.95482 -0.00003 0.00079 -0.00017 0.00054 1.95536 A33 1.92622 0.00001 -0.00085 0.00013 -0.00075 1.92547 A34 1.86321 0.00001 0.00023 0.00013 0.00039 1.86360 A35 1.83507 -0.00002 0.00079 0.00009 0.00091 1.83598 A36 1.96585 0.00001 -0.00057 -0.00012 -0.00074 1.96511 A37 1.91788 -0.00001 0.00044 -0.00006 0.00040 1.91828 A38 1.96324 0.00001 -0.00169 -0.00012 -0.00180 1.96144 A39 1.90719 0.00002 0.00178 0.00018 0.00193 1.90911 A40 1.87439 0.00000 -0.00061 0.00004 -0.00055 1.87384 A41 1.80857 0.00003 0.00181 0.00037 0.00220 1.81077 A42 1.90497 -0.00002 -0.00025 -0.00014 -0.00037 1.90460 A43 1.96249 -0.00002 -0.00094 0.00002 -0.00096 1.96153 A44 1.92995 -0.00001 -0.00025 -0.00005 -0.00029 1.92966 A45 1.97988 -0.00000 -0.00037 -0.00016 -0.00055 1.97933 A46 1.87737 0.00001 0.00001 -0.00003 -0.00002 1.87735 A47 1.68741 0.00008 0.00043 0.00032 0.00112 1.68852 A48 2.15743 0.00004 0.00065 0.00003 0.00067 2.15809 A49 2.06689 -0.00005 -0.00023 -0.00017 -0.00040 2.06649 A50 2.04006 0.00001 -0.00009 0.00021 0.00012 2.04017 A51 2.12190 -0.00000 0.00002 -0.00010 -0.00008 2.12182 A52 2.09536 -0.00002 -0.00004 -0.00007 -0.00011 2.09525 A53 2.06592 0.00002 0.00001 0.00018 0.00019 2.06611 A54 2.10129 -0.00000 -0.00001 0.00001 0.00000 2.10129 A55 2.08582 0.00001 -0.00004 0.00007 0.00003 2.08585 A56 2.09607 -0.00001 0.00005 -0.00008 -0.00003 2.09604 A57 2.07971 0.00000 0.00001 0.00006 0.00006 2.07977 A58 2.10263 -0.00001 0.00016 -0.00016 -0.00000 2.10263 A59 2.10083 0.00000 -0.00016 0.00010 -0.00006 2.10077 A60 2.09530 -0.00001 -0.00007 -0.00001 -0.00008 2.09523 A61 2.09714 -0.00000 -0.00000 -0.00003 -0.00003 2.09711 A62 2.09074 0.00001 0.00007 0.00004 0.00011 2.09085 A63 2.12779 -0.00000 0.00011 -0.00014 -0.00002 2.12777 A64 2.08863 -0.00001 0.00010 -0.00005 0.00005 2.08869 A65 2.06663 0.00001 -0.00022 0.00019 -0.00003 2.06659 A66 2.13020 -0.00014 0.00155 -0.00087 0.00068 2.13088 A67 2.08919 0.00018 -0.00113 0.00059 -0.00055 2.08864 A68 2.06002 -0.00004 -0.00041 0.00032 -0.00009 2.05993 A69 2.11111 0.00003 0.00009 -0.00008 0.00001 2.11111 A70 2.10029 -0.00003 0.00047 -0.00035 0.00011 2.10040 A71 2.07179 -0.00000 -0.00055 0.00043 -0.00012 2.07167 A72 2.09996 0.00000 0.00016 -0.00008 0.00008 2.10004 A73 2.08470 -0.00000 -0.00007 -0.00000 -0.00007 2.08462 A74 2.09852 0.00000 -0.00009 0.00008 -0.00001 2.09852 A75 2.08349 -0.00001 -0.00015 0.00008 -0.00007 2.08341 A76 2.09894 0.00000 0.00009 -0.00005 0.00004 2.09898 A77 2.10074 0.00001 0.00007 -0.00003 0.00003 2.10077 A78 2.10139 0.00001 -0.00002 0.00000 -0.00002 2.10137 A79 2.09718 -0.00001 0.00003 -0.00006 -0.00002 2.09715 A80 2.08458 0.00000 -0.00001 0.00005 0.00004 2.08463 A81 2.11008 0.00001 0.00035 -0.00024 0.00011 2.11020 A82 2.06646 0.00001 -0.00015 0.00028 0.00013 2.06658 A83 2.10637 -0.00002 -0.00017 -0.00005 -0.00023 2.10614 A84 2.08822 0.00003 0.00064 0.00004 0.00067 2.08889 A85 2.12249 -0.00003 -0.00058 0.00007 -0.00050 2.12198 A86 2.07228 0.00000 -0.00005 -0.00009 -0.00014 2.07214 A87 2.10651 -0.00001 -0.00002 0.00007 0.00005 2.10656 A88 2.09498 -0.00000 -0.00032 0.00015 -0.00018 2.09480 A89 2.08167 0.00001 0.00034 -0.00022 0.00013 2.08180 A90 2.09624 0.00000 0.00011 -0.00004 0.00008 2.09632 A91 2.08858 0.00000 -0.00009 0.00007 -0.00001 2.08856 A92 2.09836 -0.00001 -0.00003 -0.00004 -0.00006 2.09830 A93 2.08773 0.00000 0.00007 -0.00011 -0.00003 2.08770 A94 2.09721 -0.00000 -0.00020 0.00014 -0.00007 2.09715 A95 2.09822 0.00000 0.00013 -0.00003 0.00010 2.09832 A96 2.09872 -0.00001 -0.00015 0.00008 -0.00007 2.09865 A97 2.09705 0.00000 0.00021 -0.00010 0.00011 2.09716 A98 2.08729 0.00000 -0.00006 0.00002 -0.00004 2.08725 A99 2.10444 0.00000 0.00005 0.00007 0.00012 2.10457 A100 2.08650 0.00001 0.00045 -0.00006 0.00039 2.08689 A101 2.09192 -0.00002 -0.00048 -0.00001 -0.00049 2.09143 D1 -0.10405 -0.00001 -0.00127 0.00079 -0.00040 -0.10445 D2 -2.23100 -0.00001 -0.00183 0.00113 -0.00050 -2.23150 D3 1.94086 -0.00001 -0.00255 0.00096 -0.00138 1.93948 D4 3.11072 0.00001 0.00215 0.00099 0.00274 3.11346 D5 0.98377 0.00001 0.00159 0.00134 0.00265 0.98642 D6 -1.12756 0.00001 0.00087 0.00116 0.00176 -1.12580 D7 1.35845 0.00004 0.00147 0.00119 0.00265 1.36110 D8 -0.76850 0.00004 0.00091 0.00153 0.00255 -0.76595 D9 -2.87983 0.00004 0.00019 0.00136 0.00167 -2.87816 D10 -1.44951 0.00002 0.00235 0.00095 0.00298 -1.44653 D11 2.70672 0.00002 0.00180 0.00129 0.00288 2.70960 D12 0.59539 0.00001 0.00108 0.00111 0.00200 0.59739 D13 0.11119 0.00001 0.00135 -0.00085 0.00041 0.11160 D14 0.37157 0.00001 0.01162 -0.00056 0.01128 0.38285 D15 -2.03574 -0.00004 0.00381 -0.00042 0.00333 -2.03241 D16 2.35799 0.00001 0.00549 -0.00081 0.00472 2.36271 D17 1.80623 -0.00002 0.00836 0.00084 0.00937 1.81559 D18 -1.12145 -0.00001 0.00664 0.00040 0.00721 -1.11424 D19 1.55701 -0.00002 -0.00138 0.00059 -0.00101 1.55601 D20 -1.37067 -0.00001 -0.00309 0.00015 -0.00316 -1.37383 D21 -2.32646 0.00004 0.00664 0.00048 0.00716 -2.31931 D22 1.02904 0.00005 0.00493 0.00004 0.00500 1.03404 D23 -0.41429 -0.00002 0.00485 0.00087 0.00574 -0.40855 D24 2.94121 -0.00001 0.00314 0.00043 0.00359 2.94480 D25 1.97569 0.00000 -0.00738 0.00139 -0.00609 1.96960 D26 -1.26109 -0.00001 -0.00736 0.00190 -0.00555 -1.26665 D27 -3.03935 0.00000 -0.00604 0.00135 -0.00470 -3.04405 D28 0.00705 -0.00002 -0.00602 0.00186 -0.00417 0.00288 D29 0.29576 0.00004 -0.00808 0.00171 -0.00602 0.28974 D30 -2.94102 0.00002 -0.00806 0.00222 -0.00549 -2.94651 D31 -1.44542 0.00003 -0.00676 0.00155 -0.00546 -1.45089 D32 1.60098 0.00001 -0.00674 0.00206 -0.00493 1.59605 D33 -2.68170 -0.00003 -0.00822 -0.00184 -0.00976 -2.69146 D34 0.48188 -0.00003 -0.00872 -0.00297 -0.01138 0.47050 D35 2.39675 0.00002 -0.00575 -0.00153 -0.00767 2.38908 D36 -0.72286 0.00002 -0.00624 -0.00266 -0.00929 -0.73216 D37 -1.00942 -0.00005 -0.00703 -0.00203 -0.00901 -1.01842 D38 2.15416 -0.00005 -0.00752 -0.00315 -0.01063 2.14353 D39 0.75425 -0.00007 -0.00725 -0.00195 -0.00917 0.74508 D40 -2.36536 -0.00007 -0.00775 -0.00308 -0.01079 -2.37615 D41 -1.95847 -0.00000 0.00231 -0.00099 0.00128 -1.95719 D42 2.19804 0.00000 0.00048 -0.00035 -0.00001 2.19804 D43 0.12888 0.00000 0.00148 -0.00097 0.00034 0.12921 D44 0.11167 -0.00000 0.00305 -0.00053 0.00256 0.11424 D45 -2.01500 0.00000 0.00121 0.00011 0.00128 -2.01372 D46 2.19902 -0.00000 0.00222 -0.00051 0.00162 2.20065 D47 2.36357 -0.00002 0.00249 -0.00068 0.00182 2.36538 D48 0.23689 -0.00002 0.00066 -0.00004 0.00054 0.23743 D49 -1.83227 -0.00002 0.00166 -0.00066 0.00088 -1.83139 D50 -2.95897 -0.00002 -0.00699 0.00084 -0.00621 -2.96517 D51 1.16817 -0.00001 -0.00519 0.00026 -0.00502 1.16315 D52 -0.90130 -0.00001 -0.00617 0.00038 -0.00584 -0.90714 D53 -0.68443 0.00000 -0.00576 0.00043 -0.00533 -0.68977 D54 -2.84048 0.00001 -0.00396 -0.00015 -0.00414 -2.84462 D55 1.37324 0.00001 -0.00494 -0.00003 -0.00497 1.36827 D56 1.38164 0.00002 -0.00591 0.00060 -0.00519 1.37646 D57 -0.77441 0.00003 -0.00410 0.00002 -0.00399 -0.77840 D58 -2.84387 0.00003 -0.00509 0.00014 -0.00482 -2.84869 D59 3.02041 0.00001 -0.00341 -0.00083 -0.00418 3.01623 D60 0.96374 0.00002 -0.00395 -0.00090 -0.00482 0.95892 D61 -1.11806 0.00002 -0.00320 -0.00078 -0.00395 -1.12201 D62 0.76286 -0.00002 -0.00513 -0.00039 -0.00549 0.75737 D63 -1.29382 -0.00001 -0.00567 -0.00046 -0.00613 -1.29995 D64 2.90757 -0.00001 -0.00492 -0.00034 -0.00526 2.90231 D65 -1.32099 -0.00003 -0.00486 -0.00022 -0.00509 -1.32608 D66 2.90552 -0.00003 -0.00540 -0.00029 -0.00573 2.89979 D67 0.82372 -0.00002 -0.00465 -0.00017 -0.00486 0.81886 D68 -0.13301 -0.00001 -0.00158 0.00095 -0.00054 -0.13355 D69 2.01466 0.00001 -0.00138 0.00098 -0.00044 2.01422 D70 -2.30149 -0.00001 -0.00098 0.00070 -0.00020 -2.30170 D71 0.34831 0.00003 0.01398 -0.00011 0.01392 0.36223 D72 2.47311 -0.00001 0.01588 -0.00050 0.01542 2.48852 D73 -1.73884 -0.00000 0.01585 -0.00030 0.01556 -1.72328 D74 2.48871 0.00002 0.01264 0.00036 0.01306 2.50177 D75 -1.66968 -0.00001 0.01455 -0.00003 0.01456 -1.65512 D76 0.40156 -0.00001 0.01451 0.00018 0.01470 0.41627 D77 -1.69315 0.00003 0.01342 0.00048 0.01391 -1.67925 D78 0.43165 -0.00001 0.01532 0.00009 0.01540 0.44705 D79 2.50289 -0.00000 0.01529 0.00029 0.01555 2.51844 D80 0.12380 -0.00003 -0.01734 0.00002 -0.01735 0.10644 D81 2.26753 -0.00003 -0.01922 -0.00015 -0.01940 2.24813 D82 -1.92671 -0.00004 -0.02006 -0.00022 -0.02031 -1.94702 D83 -1.99251 -0.00000 -0.01966 0.00040 -0.01927 -2.01178 D84 0.15123 -0.00000 -0.02154 0.00023 -0.02132 0.12990 D85 2.24017 -0.00001 -0.02238 0.00017 -0.02223 2.21794 D86 2.21737 -0.00001 -0.01988 0.00026 -0.01961 2.19776 D87 -1.92208 -0.00001 -0.02177 0.00009 -0.02166 -1.94374 D88 0.16686 -0.00001 -0.02260 0.00003 -0.02257 0.14429 D89 -0.55129 0.00002 0.01419 0.00011 0.01423 -0.53706 D90 1.48793 0.00001 0.01477 0.00012 0.01486 1.50279 D91 -2.68447 0.00002 0.01434 -0.00006 0.01424 -2.67023 D92 -2.69670 0.00002 0.01536 0.00028 0.01560 -2.68111 D93 -0.65748 0.00001 0.01594 0.00029 0.01623 -0.64125 D94 1.45330 0.00002 0.01551 0.00011 0.01561 1.46891 D95 1.50646 -0.00000 0.01599 0.00018 0.01614 1.52260 D96 -2.73750 -0.00001 0.01657 0.00019 0.01677 -2.72073 D97 -0.62672 -0.00000 0.01614 0.00001 0.01615 -0.61056 D98 -2.95202 0.00002 -0.00203 0.00021 -0.00183 -2.95385 D99 0.18736 0.00002 -0.00294 0.00102 -0.00192 0.18544 D100 -0.02131 0.00000 -0.00036 0.00060 0.00024 -0.02107 D101 3.11807 0.00000 -0.00126 0.00141 0.00015 3.11822 D102 2.97037 -0.00000 0.00253 -0.00045 0.00208 2.97245 D103 -0.18898 -0.00001 0.00236 -0.00049 0.00187 -0.18712 D104 0.02832 -0.00000 0.00084 -0.00084 -0.00000 0.02832 D105 -3.13103 -0.00001 0.00066 -0.00089 -0.00022 -3.13125 D106 0.00317 0.00000 -0.00042 0.00017 -0.00025 0.00292 D107 -3.13853 -0.00000 -0.00034 0.00002 -0.00032 -3.13885 D108 -3.13625 -0.00000 0.00047 -0.00062 -0.00015 -3.13640 D109 0.00524 -0.00000 0.00055 -0.00078 -0.00023 0.00501 D110 0.00907 -0.00000 0.00073 -0.00073 0.00000 0.00908 D111 -3.13816 -0.00000 0.00093 -0.00062 0.00031 -3.13785 D112 -3.13242 -0.00000 0.00065 -0.00057 0.00008 -3.13234 D113 0.00353 0.00000 0.00085 -0.00046 0.00039 0.00392 D114 -0.00227 0.00000 -0.00026 0.00049 0.00023 -0.00204 D115 3.13699 0.00000 -0.00013 0.00027 0.00014 3.13713 D116 -3.13823 0.00000 -0.00046 0.00038 -0.00008 -3.13831 D117 0.00104 -0.00000 -0.00033 0.00016 -0.00017 0.00087 D118 -0.01706 -0.00000 -0.00054 0.00031 -0.00023 -0.01729 D119 -3.14111 0.00001 -0.00038 0.00036 -0.00002 -3.14113 D120 3.12685 0.00000 -0.00068 0.00054 -0.00014 3.12671 D121 0.00280 0.00001 -0.00051 0.00058 0.00007 0.00288 D122 3.06769 -0.00001 0.00019 0.00014 0.00033 3.06802 D123 -0.07608 -0.00000 0.00069 -0.00003 0.00066 -0.07542 D124 0.01977 -0.00000 0.00021 -0.00038 -0.00017 0.01959 D125 -3.12400 0.00000 0.00071 -0.00055 0.00016 -3.12385 D126 -3.07673 0.00002 0.00039 -0.00047 -0.00009 -3.07682 D127 0.03998 0.00001 0.00121 -0.00092 0.00030 0.04028 D128 -0.02653 -0.00000 0.00051 -0.00004 0.00047 -0.02606 D129 3.09018 -0.00001 0.00134 -0.00049 0.00085 3.09103 D130 0.00019 0.00001 -0.00063 0.00045 -0.00018 0.00001 D131 3.14096 0.00000 -0.00085 0.00045 -0.00040 3.14057 D132 -3.13926 0.00000 -0.00112 0.00061 -0.00051 -3.13977 D133 0.00151 -0.00000 -0.00134 0.00062 -0.00072 0.00079 D134 -0.01385 -0.00000 0.00031 -0.00007 0.00024 -0.01361 D135 3.13562 -0.00000 0.00023 -0.00007 0.00016 3.13578 D136 3.12856 0.00000 0.00054 -0.00008 0.00046 3.12902 D137 -0.00515 0.00001 0.00045 -0.00008 0.00037 -0.00477 D138 0.00712 -0.00000 0.00041 -0.00036 0.00005 0.00717 D139 -3.12624 0.00001 0.00021 -0.00011 0.00010 -3.12613 D140 3.14082 -0.00001 0.00049 -0.00036 0.00014 3.14096 D141 0.00747 0.00000 0.00029 -0.00011 0.00018 0.00765 D142 0.01344 0.00001 -0.00083 0.00041 -0.00042 0.01302 D143 -3.10271 0.00001 -0.00168 0.00086 -0.00081 -3.10352 D144 -3.13633 -0.00000 -0.00063 0.00016 -0.00046 -3.13680 D145 0.03070 0.00001 -0.00148 0.00062 -0.00086 0.02984 D146 -3.11783 0.00000 0.00003 -0.00104 -0.00102 -3.11884 D147 0.01714 -0.00001 -0.00016 -0.00113 -0.00130 0.01584 D148 0.00242 -0.00000 0.00050 0.00006 0.00055 0.00297 D149 3.13738 -0.00002 0.00031 -0.00004 0.00027 3.13766 D150 -3.14114 0.00000 -0.00018 0.00106 0.00087 -3.14027 D151 0.02782 -0.00001 -0.00116 0.00107 -0.00009 0.02773 D152 0.02224 0.00000 -0.00068 -0.00006 -0.00074 0.02150 D153 -3.09199 -0.00001 -0.00165 -0.00005 -0.00170 -3.09369 D154 -0.02147 0.00000 0.00002 -0.00003 -0.00001 -0.02148 D155 3.12283 -0.00000 0.00007 -0.00001 0.00005 3.12288 D156 3.12670 0.00001 0.00021 0.00006 0.00027 3.12697 D157 -0.01219 0.00001 0.00026 0.00008 0.00033 -0.01185 D158 0.01582 0.00000 -0.00037 0.00002 -0.00035 0.01547 D159 -3.13295 -0.00000 -0.00012 -0.00013 -0.00024 -3.13320 D160 -3.12849 0.00000 -0.00041 -0.00001 -0.00042 -3.12891 D161 0.00592 -0.00000 -0.00016 -0.00015 -0.00031 0.00561 D162 0.00872 -0.00000 0.00019 -0.00002 0.00016 0.00888 D163 3.13294 -0.00000 0.00064 -0.00031 0.00034 3.13328 D164 -3.12569 0.00000 -0.00007 0.00012 0.00005 -3.12563 D165 -0.00147 0.00000 0.00039 -0.00016 0.00023 -0.00124 D166 -0.02800 -0.00000 0.00035 0.00004 0.00039 -0.02761 D167 3.08614 0.00001 0.00134 0.00003 0.00137 3.08751 D168 3.13087 0.00000 -0.00011 0.00033 0.00022 3.13109 D169 -0.03817 0.00001 0.00088 0.00031 0.00119 -0.03698 Item Value Threshold Converged? Maximum Force 0.000178 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.055144 0.001800 NO RMS Displacement 0.009186 0.001200 NO Predicted change in Energy=-3.548766D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C24H25OP Framework group C1[X(C24H25OP)] Deg. of freedom 147 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 0.004974 0.037202 -0.200743 2 6 0 -0.849211 0.056254 -1.882655 3 6 0 -2.222816 0.191051 -1.236092 4 6 0 -3.178933 -1.013554 -1.369908 5 6 0 -4.544845 -0.491013 -0.861438 6 6 0 -4.467135 1.063957 -0.970084 7 6 0 -3.129186 1.353027 -1.678313 8 1 0 -3.254390 1.316847 -2.769547 9 1 0 -2.706035 2.331287 -1.426438 10 1 0 -5.322434 1.491689 -1.503816 11 1 0 -4.451674 1.507172 0.030519 12 1 0 -5.372483 -0.903109 -1.448724 13 1 0 -4.714271 -0.791555 0.177549 14 1 0 -2.816724 -1.889485 -0.823450 15 1 0 -3.249891 -1.294668 -2.429359 16 8 0 -1.772608 0.379684 0.114483 17 1 0 -0.654603 -0.830053 -2.493802 18 1 0 -0.518955 0.935610 -2.448696 19 6 0 1.734444 -0.188577 -1.054478 20 6 0 2.674313 0.843906 -1.191792 21 6 0 3.806574 0.701119 -2.001927 22 6 0 4.027543 -0.482709 -2.702005 23 6 0 3.099193 -1.521056 -2.593714 24 6 0 1.969732 -1.366837 -1.790856 25 1 0 1.264061 -2.193143 -1.725497 26 1 0 3.253545 -2.450669 -3.136488 27 1 0 4.908269 -0.596228 -3.328815 28 1 0 4.514937 1.522357 -2.082055 29 1 0 2.532005 1.781803 -0.665015 30 6 0 0.041212 -1.476338 0.890373 31 6 0 1.232751 -2.170437 1.165685 32 6 0 1.247713 -3.246826 2.053703 33 6 0 0.073254 -3.654093 2.686561 34 6 0 -1.113092 -2.965044 2.436001 35 6 0 -1.128847 -1.883622 1.554304 36 1 0 -2.038923 -1.324020 1.383423 37 1 0 -2.032758 -3.262422 2.933206 38 1 0 0.085004 -4.496070 3.373961 39 1 0 2.182470 -3.766376 2.247713 40 1 0 2.159269 -1.877705 0.687800 41 6 0 0.470741 1.506935 0.834073 42 6 0 1.532470 1.406400 1.745741 43 6 0 1.882850 2.488591 2.552783 44 6 0 1.192682 3.697241 2.442167 45 6 0 0.139975 3.809341 1.533774 46 6 0 -0.229196 2.716723 0.746835 47 1 0 -1.079160 2.795566 0.080279 48 1 0 -0.408311 4.743682 1.445933 49 1 0 1.470194 4.543484 3.065190 50 1 0 2.696910 2.386687 3.265626 51 1 0 2.087101 0.477209 1.833352 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2134278 0.1730091 0.1567095 Standard basis: 6-31G(d) (6D, 7F) There are 444 symmetry adapted cartesian basis functions of A symmetry. There are 444 symmetry adapted basis functions of A symmetry. 444 basis functions, 852 primitive gaussians, 444 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2522.2657467646 Hartrees. NAtoms= 51 NActive= 51 NUniq= 51 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= 444 RedAO= T EigKep= 4.78D-04 NBF= 444 NBsUse= 444 1.00D-06 EigRej= -1.00D+00 NBFU= 444 Initial guess from the checkpoint file: "/scratch/webmo-5066/610391/Gau-1195.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000560 0.000152 0.000296 Ang= -0.07 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1346.14331925 A.U. after 9 cycles NFock= 9 Conv=0.98D-08 -V/T= 2.0083 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 -0.000089942 -0.000198294 0.000001190 2 6 0.000047386 0.000181384 -0.000005415 3 6 -0.000041082 -0.000128766 -0.000039921 4 6 -0.000034210 0.000038714 -0.000017590 5 6 0.000092971 -0.000002194 -0.000021548 6 6 -0.000049354 -0.000015618 0.000029110 7 6 0.000053246 0.000028618 0.000004835 8 1 -0.000001832 -0.000001951 -0.000001247 9 1 0.000004561 0.000012034 0.000003364 10 1 0.000001575 -0.000000321 0.000009647 11 1 -0.000004670 0.000007556 0.000005253 12 1 -0.000014577 -0.000013002 0.000002314 13 1 -0.000002957 -0.000001488 -0.000004010 14 1 -0.000011915 -0.000002835 0.000021486 15 1 0.000014570 0.000022012 0.000021046 16 8 0.000077503 -0.000045466 -0.000124868 17 1 -0.000021906 -0.000022869 -0.000021236 18 1 -0.000061330 0.000002372 0.000050873 19 6 0.000095837 0.000047378 -0.000057418 20 6 -0.000006929 -0.000005350 0.000016597 21 6 0.000014423 -0.000002686 0.000002230 22 6 -0.000004558 -0.000014117 -0.000006701 23 6 0.000009917 0.000006170 -0.000007935 24 6 -0.000016260 0.000000177 0.000024152 25 1 -0.000001333 -0.000017953 -0.000031934 26 1 -0.000003791 0.000000562 0.000003863 27 1 0.000003962 0.000013442 0.000007724 28 1 -0.000007754 0.000004732 -0.000004344 29 1 0.000001801 -0.000015931 -0.000019481 30 6 -0.000014820 0.000033333 0.000085810 31 6 0.000040579 0.000026297 -0.000028605 32 6 0.000007442 -0.000030089 -0.000005005 33 6 -0.000019319 0.000017616 -0.000004986 34 6 0.000010549 0.000008265 0.000002262 35 6 0.000003196 -0.000008206 0.000011033 36 1 0.000011211 0.000004276 -0.000016506 37 1 -0.000003037 -0.000007248 0.000006190 38 1 0.000001656 -0.000001940 -0.000004859 39 1 -0.000000120 0.000003445 -0.000010359 40 1 0.000002474 0.000036232 0.000012691 41 6 0.000035194 0.000120674 0.000027252 42 6 -0.000061227 -0.000042276 0.000077263 43 6 0.000033674 0.000019426 -0.000013935 44 6 -0.000025392 -0.000004201 -0.000018627 45 6 -0.000013465 -0.000004433 0.000041363 46 6 -0.000065550 -0.000001014 0.000021039 47 1 0.000002040 -0.000012490 -0.000005180 48 1 0.000007791 0.000000518 -0.000006232 49 1 0.000008244 0.000001699 0.000003772 50 1 0.000002351 -0.000000520 -0.000002135 51 1 -0.000006825 -0.000035672 -0.000012284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000198294 RMS 0.000038780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110683 RMS 0.000021000 Search for a local minimum. Step number 51 out of a maximum of 306 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 47 48 49 50 51 DE= -4.67D-06 DEPred=-3.55D-06 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 9.99D-02 DXNew= 2.1562D+00 2.9959D-01 Trust test= 1.32D+00 RLast= 9.99D-02 DXMaxT set to 1.28D+00 ITU= 1 1 1 1 1 0 -1 0 1 1 1 -1 1 1 1 -1 1 -1 1 -1 ITU= 1 1 1 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00020 0.00077 0.00187 0.00419 0.00724 Eigenvalues --- 0.00863 0.01376 0.01616 0.01822 0.01907 Eigenvalues --- 0.02002 0.02066 0.02606 0.02627 0.02773 Eigenvalues --- 0.02787 0.02837 0.02843 0.02852 0.02854 Eigenvalues --- 0.02855 0.02855 0.02856 0.02856 0.02857 Eigenvalues --- 0.02857 0.02858 0.02858 0.02859 0.02860 Eigenvalues --- 0.02864 0.02872 0.02888 0.02918 0.02962 Eigenvalues --- 0.03071 0.03295 0.03820 0.04128 0.04186 Eigenvalues --- 0.04643 0.04692 0.04885 0.05001 0.05211 Eigenvalues --- 0.05404 0.05427 0.05592 0.05801 0.05979 Eigenvalues --- 0.06925 0.07103 0.07142 0.07337 0.07432 Eigenvalues --- 0.08791 0.09092 0.10360 0.11201 0.11439 Eigenvalues --- 0.12453 0.13519 0.14796 0.15608 0.15865 Eigenvalues --- 0.15964 0.15991 0.15998 0.15999 0.16000 Eigenvalues --- 0.16001 0.16011 0.16016 0.16045 0.16072 Eigenvalues --- 0.16133 0.16136 0.16265 0.18266 0.19675 Eigenvalues --- 0.19900 0.20506 0.21862 0.21986 0.21993 Eigenvalues --- 0.22011 0.22021 0.22064 0.22342 0.22592 Eigenvalues --- 0.23475 0.23860 0.25056 0.25414 0.26390 Eigenvalues --- 0.26956 0.27684 0.28299 0.29165 0.29636 Eigenvalues --- 0.30526 0.31298 0.31536 0.31958 0.31971 Eigenvalues --- 0.32012 0.32038 0.32105 0.32191 0.32241 Eigenvalues --- 0.32324 0.32367 0.32637 0.32890 0.33239 Eigenvalues --- 0.33243 0.33246 0.33249 0.33253 0.33258 Eigenvalues --- 0.33262 0.33270 0.33369 0.33656 0.33844 Eigenvalues --- 0.34088 0.35403 0.36707 0.41210 0.50451 Eigenvalues --- 0.50611 0.50650 0.51123 0.51303 0.51773 Eigenvalues --- 0.55412 0.55871 0.56167 0.56498 0.56669 Eigenvalues --- 0.56732 0.56758 0.56781 0.56820 0.56855 Eigenvalues --- 0.57107 0.57355 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-5.78485424D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.70301 -0.58006 -0.24981 0.08679 0.06264 RFO-DIIS coefs: 0.04013 -0.19322 0.23650 -0.01954 -0.08644 Iteration 1 RMS(Cart)= 0.00917468 RMS(Int)= 0.00015379 Iteration 2 RMS(Cart)= 0.00007700 RMS(Int)= 0.00014227 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00014227 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.56494 0.00002 -0.00171 0.00020 -0.00181 3.56313 R2 3.47240 0.00002 0.00001 0.00057 0.00030 3.47270 R3 3.66963 -0.00005 0.00050 -0.00023 0.00027 3.66989 R4 3.52658 -0.00010 0.00077 -0.00056 0.00021 3.52679 R5 3.50894 -0.00011 -0.00085 -0.00023 -0.00109 3.50786 R6 2.88021 0.00007 0.00018 0.00026 0.00078 2.88099 R7 2.06743 0.00001 -0.00002 0.00004 0.00002 2.06744 R8 2.07245 -0.00000 0.00003 0.00004 0.00007 2.07252 R9 2.91725 -0.00002 -0.00091 -0.00004 -0.00094 2.91631 R10 2.90751 0.00005 -0.00021 0.00035 0.00024 2.90775 R11 2.71380 0.00005 0.00025 -0.00021 0.00043 2.71422 R12 2.92591 0.00005 -0.00120 0.00001 -0.00127 2.92464 R13 2.06756 -0.00000 0.00002 0.00012 0.00014 2.06770 R14 2.07569 0.00002 0.00021 -0.00000 0.00021 2.07590 R15 2.94929 -0.00003 0.00103 0.00002 0.00097 2.95026 R16 2.06984 0.00000 -0.00018 0.00010 -0.00008 2.06976 R17 2.06882 0.00000 0.00004 -0.00004 -0.00000 2.06882 R18 2.91242 -0.00001 0.00135 -0.00020 0.00119 2.91361 R19 2.06954 0.00001 -0.00002 0.00002 -0.00000 2.06954 R20 2.06827 -0.00001 -0.00016 0.00001 -0.00015 2.06812 R21 2.07679 -0.00000 -0.00015 -0.00001 -0.00016 2.07663 R22 2.06965 0.00001 -0.00009 0.00004 -0.00005 2.06960 R23 2.65116 -0.00002 -0.00009 0.00005 -0.00004 2.65113 R24 2.66305 0.00001 0.00004 -0.00004 -0.00000 2.66304 R25 2.64475 -0.00001 0.00010 -0.00010 -0.00000 2.64475 R26 2.05050 0.00001 0.00004 -0.00003 0.00001 2.05051 R27 2.63235 0.00000 0.00002 -0.00001 0.00001 2.63235 R28 2.05506 0.00001 -0.00001 0.00003 0.00002 2.05507 R29 2.64003 0.00000 0.00009 -0.00008 0.00001 2.64003 R30 2.05403 0.00000 -0.00001 0.00002 0.00001 2.05405 R31 2.63483 0.00000 0.00001 -0.00000 0.00001 2.63484 R32 2.05504 0.00000 -0.00001 0.00002 0.00001 2.05505 R33 2.05713 -0.00000 0.00010 -0.00004 0.00006 2.05720 R34 2.65729 -0.00004 0.00010 -0.00011 -0.00001 2.65728 R35 2.65621 0.00000 0.00006 -0.00003 0.00003 2.65624 R36 2.63711 0.00001 0.00010 -0.00006 0.00004 2.63714 R37 2.04624 0.00002 -0.00008 0.00010 0.00002 2.04625 R38 2.63597 -0.00001 -0.00003 -0.00002 -0.00005 2.63592 R39 2.05393 0.00001 -0.00002 0.00002 0.00001 2.05394 R40 2.63546 0.00002 0.00003 0.00000 0.00004 2.63550 R41 2.05414 0.00000 -0.00001 0.00001 0.00001 2.05415 R42 2.63690 0.00000 -0.00000 -0.00001 -0.00001 2.63689 R43 2.05401 0.00001 -0.00002 0.00003 0.00001 2.05402 R44 2.04457 0.00000 -0.00015 0.00007 -0.00008 2.04449 R45 2.65136 -0.00003 0.00004 -0.00011 -0.00007 2.65129 R46 2.64637 -0.00008 0.00017 -0.00029 -0.00013 2.64624 R47 2.63562 0.00003 -0.00008 0.00010 0.00002 2.63564 R48 2.05163 0.00003 0.00005 -0.00003 0.00002 2.05164 R49 2.63846 -0.00000 0.00007 -0.00006 0.00001 2.63846 R50 2.05383 0.00000 -0.00002 0.00002 -0.00000 2.05383 R51 2.63611 0.00002 -0.00005 0.00004 -0.00001 2.63610 R52 2.05390 0.00000 -0.00002 0.00001 -0.00000 2.05389 R53 2.63844 -0.00002 0.00008 -0.00013 -0.00004 2.63839 R54 2.05392 0.00001 -0.00003 0.00003 0.00000 2.05392 R55 2.04663 -0.00001 0.00005 -0.00002 0.00002 2.04665 A1 1.27975 0.00003 0.00050 -0.00001 0.00085 1.28059 A2 1.58327 0.00002 0.00025 -0.00032 0.00031 1.58358 A3 2.13916 0.00002 0.00461 -0.00013 0.00456 2.14372 A4 2.21736 -0.00004 -0.00590 -0.00026 -0.00637 2.21099 A5 2.85305 0.00005 0.00286 -0.00029 0.00204 2.85508 A6 1.64050 -0.00002 -0.00179 0.00034 -0.00123 1.63927 A7 1.57032 0.00000 0.00105 -0.00005 0.00126 1.57158 A8 1.71677 -0.00001 -0.00142 -0.00027 -0.00152 1.71525 A9 1.68468 -0.00004 -0.00067 0.00025 -0.00097 1.68371 A10 1.88729 0.00003 0.00176 0.00049 0.00236 1.88966 A11 1.60155 -0.00003 0.00001 -0.00012 -0.00033 1.60122 A12 1.99250 -0.00001 0.00061 -0.00048 0.00009 1.99259 A13 1.90912 0.00003 -0.00100 0.00061 -0.00022 1.90890 A14 2.05888 -0.00000 0.00057 -0.00030 0.00048 2.05936 A15 2.00362 0.00004 -0.00008 0.00066 0.00048 2.00410 A16 1.88356 -0.00002 -0.00016 -0.00028 -0.00049 1.88307 A17 2.04025 -0.00000 -0.00001 0.00003 0.00017 2.04042 A18 2.06664 -0.00001 0.00043 -0.00024 0.00021 2.06685 A19 1.69919 0.00001 0.00002 0.00021 0.00030 1.69949 A20 1.77169 -0.00001 -0.00110 0.00003 -0.00125 1.77044 A21 1.95863 0.00000 0.00011 -0.00027 -0.00012 1.95850 A22 1.93455 0.00000 0.00072 0.00023 0.00087 1.93542 A23 1.82820 0.00000 -0.00200 0.00002 -0.00269 1.82551 A24 1.95668 -0.00000 0.00156 0.00025 0.00208 1.95877 A25 1.90004 0.00000 -0.00065 -0.00009 -0.00058 1.89946 A26 1.98037 0.00000 0.00040 0.00012 0.00076 1.98113 A27 1.92425 -0.00001 0.00018 -0.00034 -0.00000 1.92424 A28 1.87364 0.00000 0.00044 0.00002 0.00034 1.87398 A29 1.84363 -0.00001 -0.00015 0.00003 -0.00096 1.84267 A30 1.94286 -0.00001 0.00132 0.00012 0.00168 1.94454 A31 1.93429 0.00000 -0.00163 -0.00045 -0.00187 1.93242 A32 1.95536 0.00000 0.00174 0.00023 0.00225 1.95761 A33 1.92547 0.00002 -0.00139 -0.00005 -0.00126 1.92422 A34 1.86360 -0.00000 0.00011 0.00010 0.00010 1.86370 A35 1.83598 0.00002 0.00160 0.00007 0.00100 1.83698 A36 1.96511 -0.00001 -0.00057 -0.00001 -0.00033 1.96478 A37 1.91828 -0.00000 0.00012 0.00006 0.00032 1.91860 A38 1.96144 -0.00001 -0.00167 -0.00007 -0.00153 1.95991 A39 1.90911 -0.00001 0.00139 -0.00012 0.00146 1.91057 A40 1.87384 0.00000 -0.00075 0.00006 -0.00080 1.87304 A41 1.81077 -0.00001 0.00158 -0.00007 0.00113 1.81190 A42 1.90460 -0.00000 -0.00038 -0.00015 -0.00045 1.90415 A43 1.96153 0.00001 -0.00028 0.00040 0.00027 1.96180 A44 1.92966 -0.00000 0.00003 -0.00008 -0.00001 1.92965 A45 1.97933 0.00001 -0.00075 0.00011 -0.00046 1.97887 A46 1.87735 -0.00000 -0.00017 -0.00022 -0.00045 1.87690 A47 1.68852 -0.00002 -0.00069 -0.00013 -0.00109 1.68744 A48 2.15809 -0.00003 0.00052 -0.00018 0.00036 2.15845 A49 2.06649 0.00002 -0.00078 0.00033 -0.00043 2.06606 A50 2.04017 0.00001 0.00008 -0.00006 0.00002 2.04019 A51 2.12182 0.00000 -0.00004 0.00003 -0.00001 2.12182 A52 2.09525 -0.00001 -0.00017 0.00010 -0.00007 2.09518 A53 2.06611 0.00001 0.00020 -0.00013 0.00007 2.06618 A54 2.10129 -0.00000 -0.00003 0.00001 -0.00001 2.10128 A55 2.08585 0.00001 0.00008 0.00001 0.00008 2.08593 A56 2.09604 -0.00000 -0.00005 -0.00002 -0.00007 2.09597 A57 2.07977 0.00000 0.00006 -0.00002 0.00004 2.07981 A58 2.10263 -0.00001 -0.00002 -0.00004 -0.00006 2.10257 A59 2.10077 0.00001 -0.00004 0.00006 0.00002 2.10080 A60 2.09523 0.00000 -0.00007 0.00002 -0.00005 2.09517 A61 2.09711 -0.00000 -0.00005 0.00002 -0.00004 2.09707 A62 2.09085 0.00000 0.00013 -0.00004 0.00009 2.09094 A63 2.12777 -0.00001 0.00001 0.00002 0.00003 2.12780 A64 2.08869 -0.00001 -0.00009 -0.00008 -0.00017 2.08852 A65 2.06659 0.00002 0.00008 0.00005 0.00013 2.06673 A66 2.13088 -0.00010 -0.00024 -0.00065 -0.00089 2.12999 A67 2.08864 0.00007 0.00034 0.00051 0.00085 2.08949 A68 2.05993 0.00003 -0.00020 0.00017 -0.00003 2.05989 A69 2.11111 -0.00000 0.00009 -0.00002 0.00008 2.11119 A70 2.10040 -0.00003 0.00011 -0.00026 -0.00015 2.10026 A71 2.07167 0.00003 -0.00021 0.00028 0.00007 2.07174 A72 2.10004 -0.00001 0.00003 -0.00009 -0.00006 2.09999 A73 2.08462 0.00000 -0.00006 0.00004 -0.00002 2.08461 A74 2.09852 0.00001 0.00003 0.00005 0.00007 2.09859 A75 2.08341 0.00001 -0.00008 0.00009 0.00001 2.08342 A76 2.09898 -0.00000 0.00005 -0.00004 0.00001 2.09898 A77 2.10077 -0.00000 0.00003 -0.00005 -0.00001 2.10076 A78 2.10137 -0.00000 0.00004 0.00001 0.00004 2.10141 A79 2.09715 -0.00000 -0.00001 -0.00003 -0.00004 2.09711 A80 2.08463 0.00000 -0.00002 0.00003 0.00000 2.08463 A81 2.11020 -0.00002 0.00013 -0.00016 -0.00003 2.11016 A82 2.06658 0.00001 -0.00016 0.00008 -0.00008 2.06651 A83 2.10614 0.00001 0.00003 0.00007 0.00010 2.10625 A84 2.08889 -0.00007 0.00015 0.00010 0.00024 2.08913 A85 2.12198 -0.00000 -0.00007 -0.00031 -0.00038 2.12160 A86 2.07214 0.00007 -0.00007 0.00021 0.00014 2.07229 A87 2.10656 -0.00004 0.00002 -0.00017 -0.00015 2.10642 A88 2.09480 0.00003 -0.00015 0.00024 0.00009 2.09489 A89 2.08180 0.00002 0.00013 -0.00007 0.00006 2.08186 A90 2.09632 -0.00001 0.00004 0.00000 0.00005 2.09637 A91 2.08856 0.00001 -0.00003 0.00003 -0.00000 2.08856 A92 2.09830 0.00000 -0.00001 -0.00003 -0.00005 2.09825 A93 2.08770 0.00000 0.00002 -0.00000 0.00001 2.08771 A94 2.09715 0.00001 -0.00009 0.00009 -0.00001 2.09714 A95 2.09832 -0.00001 0.00008 -0.00008 -0.00001 2.09831 A96 2.09865 -0.00000 -0.00004 -0.00002 -0.00006 2.09859 A97 2.09716 -0.00001 0.00013 -0.00010 0.00004 2.09720 A98 2.08725 0.00001 -0.00009 0.00011 0.00002 2.08726 A99 2.10457 -0.00002 0.00003 -0.00003 -0.00000 2.10456 A100 2.08689 0.00001 0.00031 -0.00006 0.00025 2.08714 A101 2.09143 0.00001 -0.00033 0.00009 -0.00025 2.09118 D1 -0.10445 -0.00000 -0.00071 -0.00017 -0.00100 -0.10545 D2 -2.23150 0.00002 -0.00154 0.00038 -0.00139 -2.23289 D3 1.93948 0.00003 -0.00101 0.00062 -0.00066 1.93881 D4 3.11346 -0.00001 -0.00486 -0.00027 -0.00465 3.10881 D5 0.98642 0.00001 -0.00569 0.00029 -0.00505 0.98137 D6 -1.12580 0.00002 -0.00516 0.00052 -0.00432 -1.13011 D7 1.36110 -0.00001 -0.00395 0.00028 -0.00363 1.35747 D8 -0.76595 0.00001 -0.00478 0.00084 -0.00403 -0.76998 D9 -2.87816 0.00002 -0.00425 0.00107 -0.00330 -2.88146 D10 -1.44653 -0.00006 -0.00655 -0.00022 -0.00644 -1.45298 D11 2.70960 -0.00004 -0.00738 0.00033 -0.00684 2.70276 D12 0.59739 -0.00002 -0.00685 0.00057 -0.00611 0.59128 D13 0.11160 0.00000 0.00074 0.00020 0.00107 0.11267 D14 0.38285 0.00002 -0.00977 -0.00040 -0.01037 0.37248 D15 -2.03241 -0.00002 -0.00453 0.00044 -0.00400 -2.03642 D16 2.36271 -0.00005 -0.00640 -0.00005 -0.00644 2.35628 D17 1.81559 -0.00001 -0.00431 0.00012 -0.00439 1.81121 D18 -1.11424 -0.00001 -0.00349 -0.00041 -0.00409 -1.11833 D19 1.55601 -0.00003 0.00553 0.00070 0.00647 1.56248 D20 -1.37383 -0.00003 0.00635 0.00018 0.00677 -1.36706 D21 -2.31931 0.00001 0.00028 -0.00010 0.00013 -2.31917 D22 1.03404 0.00001 0.00109 -0.00062 0.00043 1.03447 D23 -0.40855 0.00003 0.00170 0.00041 0.00211 -0.40644 D24 2.94480 0.00003 0.00252 -0.00012 0.00240 2.94720 D25 1.96960 0.00001 0.00563 0.00005 0.00576 1.97537 D26 -1.26665 -0.00001 0.00421 0.00046 0.00476 -1.26189 D27 -3.04405 0.00004 0.00514 0.00027 0.00540 -3.03865 D28 0.00288 0.00002 0.00371 0.00068 0.00439 0.00728 D29 0.28974 -0.00001 0.00509 0.00064 0.00540 0.29514 D30 -2.94651 -0.00003 0.00367 0.00105 0.00439 -2.94212 D31 -1.45089 0.00004 0.00590 0.00036 0.00650 -1.44438 D32 1.59605 0.00002 0.00447 0.00078 0.00549 1.60154 D33 -2.69146 0.00001 -0.00090 -0.00080 -0.00199 -2.69345 D34 0.47050 0.00001 -0.00141 -0.00076 -0.00247 0.46803 D35 2.38908 -0.00005 -0.00547 -0.00082 -0.00592 2.38315 D36 -0.73216 -0.00005 -0.00598 -0.00078 -0.00640 -0.73855 D37 -1.01842 -0.00001 -0.00247 -0.00105 -0.00356 -1.02198 D38 2.14353 -0.00001 -0.00298 -0.00102 -0.00403 2.13950 D39 0.74508 -0.00003 -0.00391 -0.00117 -0.00510 0.73998 D40 -2.37615 -0.00003 -0.00442 -0.00113 -0.00558 -2.38173 D41 -1.95719 -0.00001 0.00069 0.00042 0.00115 -1.95605 D42 2.19804 0.00001 0.00191 0.00057 0.00263 2.20066 D43 0.12921 0.00000 0.00085 0.00025 0.00127 0.13048 D44 0.11424 -0.00003 0.00157 -0.00031 0.00120 0.11544 D45 -2.01372 -0.00001 0.00279 -0.00017 0.00268 -2.01104 D46 2.20065 -0.00002 0.00173 -0.00048 0.00132 2.20197 D47 2.36538 -0.00003 0.00182 -0.00035 0.00146 2.36684 D48 0.23743 -0.00001 0.00304 -0.00020 0.00294 0.24036 D49 -1.83139 -0.00002 0.00197 -0.00052 0.00158 -1.82982 D50 -2.96517 0.00001 -0.01300 0.00049 -0.01241 -2.97759 D51 1.16315 0.00001 -0.01309 0.00018 -0.01278 1.15038 D52 -0.90714 0.00000 -0.01417 0.00006 -0.01410 -0.92124 D53 -0.68977 -0.00001 -0.01337 0.00022 -0.01306 -0.70283 D54 -2.84462 -0.00001 -0.01346 -0.00009 -0.01343 -2.85805 D55 1.36827 -0.00002 -0.01454 -0.00021 -0.01475 1.35352 D56 1.37646 -0.00001 -0.01311 0.00039 -0.01282 1.36364 D57 -0.77840 -0.00001 -0.01320 0.00008 -0.01318 -0.79158 D58 -2.84869 -0.00001 -0.01428 -0.00004 -0.01451 -2.86320 D59 3.01623 -0.00002 -0.00208 -0.00015 -0.00235 3.01389 D60 0.95892 -0.00001 -0.00277 0.00004 -0.00272 0.95620 D61 -1.12201 -0.00001 -0.00213 0.00016 -0.00202 -1.12403 D62 0.75737 -0.00000 -0.00143 -0.00005 -0.00164 0.75573 D63 -1.29995 0.00001 -0.00212 0.00014 -0.00201 -1.30196 D64 2.90231 0.00001 -0.00148 0.00027 -0.00131 2.90100 D65 -1.32608 -0.00000 -0.00129 0.00014 -0.00120 -1.32727 D66 2.89979 0.00001 -0.00197 0.00033 -0.00157 2.89822 D67 0.81886 0.00001 -0.00134 0.00045 -0.00087 0.81799 D68 -0.13355 -0.00000 -0.00086 -0.00024 -0.00121 -0.13476 D69 2.01422 0.00000 -0.00080 -0.00020 -0.00090 2.01332 D70 -2.30170 -0.00000 -0.00165 -0.00018 -0.00198 -2.30368 D71 0.36223 0.00002 0.02274 -0.00026 0.02240 0.38463 D72 2.48852 0.00001 0.02548 0.00011 0.02549 2.51401 D73 -1.72328 0.00000 0.02543 0.00002 0.02548 -1.69780 D74 2.50177 0.00002 0.02356 0.00014 0.02359 2.52536 D75 -1.65512 0.00001 0.02629 0.00051 0.02668 -1.62844 D76 0.41627 0.00001 0.02624 0.00042 0.02667 0.44293 D77 -1.67925 0.00002 0.02453 -0.00000 0.02455 -1.65469 D78 0.44705 0.00001 0.02726 0.00037 0.02764 0.47469 D79 2.51844 0.00000 0.02721 0.00028 0.02762 2.54606 D80 0.10644 -0.00001 -0.02352 0.00028 -0.02322 0.08322 D81 2.24813 -0.00000 -0.02483 0.00024 -0.02464 2.22349 D82 -1.94702 -0.00001 -0.02608 0.00035 -0.02565 -1.97267 D83 -2.01178 0.00001 -0.02598 -0.00002 -0.02595 -2.03772 D84 0.12990 0.00001 -0.02730 -0.00006 -0.02736 0.10254 D85 2.21794 0.00001 -0.02854 0.00005 -0.02837 2.18957 D86 2.19776 -0.00000 -0.02635 -0.00027 -0.02668 2.17108 D87 -1.94374 -0.00000 -0.02767 -0.00031 -0.02810 -1.97184 D88 0.14429 -0.00000 -0.02891 -0.00019 -0.02911 0.11519 D89 -0.53706 0.00001 0.01560 -0.00011 0.01556 -0.52150 D90 1.50279 -0.00000 0.01603 -0.00036 0.01565 1.51844 D91 -2.67023 -0.00000 0.01531 -0.00062 0.01474 -2.65549 D92 -2.68111 0.00001 0.01620 -0.00011 0.01621 -2.66490 D93 -0.64125 -0.00000 0.01663 -0.00035 0.01629 -0.62496 D94 1.46891 -0.00000 0.01591 -0.00061 0.01538 1.48430 D95 1.52260 0.00001 0.01727 -0.00007 0.01720 1.53980 D96 -2.72073 0.00000 0.01769 -0.00031 0.01729 -2.70344 D97 -0.61056 0.00000 0.01698 -0.00057 0.01638 -0.59419 D98 -2.95385 0.00001 0.00123 -0.00044 0.00080 -2.95305 D99 0.18544 0.00001 0.00117 -0.00003 0.00115 0.18658 D100 -0.02107 0.00001 0.00033 0.00012 0.00045 -0.02062 D101 3.11822 0.00002 0.00027 0.00053 0.00080 3.11902 D102 2.97245 -0.00001 -0.00104 0.00021 -0.00082 2.97163 D103 -0.18712 -0.00002 -0.00157 0.00025 -0.00131 -0.18843 D104 0.02832 -0.00001 -0.00033 -0.00027 -0.00060 0.02772 D105 -3.13125 -0.00002 -0.00086 -0.00022 -0.00108 -3.13234 D106 0.00292 -0.00000 -0.00010 0.00013 0.00003 0.00295 D107 -3.13885 -0.00000 -0.00015 0.00013 -0.00001 -3.13886 D108 -3.13640 -0.00001 -0.00004 -0.00027 -0.00031 -3.13671 D109 0.00501 -0.00001 -0.00009 -0.00027 -0.00036 0.00466 D110 0.00908 -0.00001 -0.00015 -0.00024 -0.00040 0.00868 D111 -3.13785 -0.00001 0.00032 -0.00051 -0.00019 -3.13805 D112 -3.13234 -0.00001 -0.00011 -0.00025 -0.00035 -3.13269 D113 0.00392 -0.00001 0.00036 -0.00051 -0.00015 0.00377 D114 -0.00204 0.00001 0.00016 0.00010 0.00026 -0.00179 D115 3.13713 0.00001 0.00027 0.00001 0.00028 3.13741 D116 -3.13831 0.00001 -0.00031 0.00037 0.00005 -3.13825 D117 0.00087 0.00001 -0.00020 0.00027 0.00008 0.00094 D118 -0.01729 0.00000 0.00009 0.00016 0.00025 -0.01704 D119 -3.14113 0.00001 0.00061 0.00012 0.00074 -3.14039 D120 3.12671 0.00000 -0.00002 0.00025 0.00023 3.12694 D121 0.00288 0.00001 0.00050 0.00021 0.00071 0.00359 D122 3.06802 -0.00001 -0.00150 0.00025 -0.00125 3.06677 D123 -0.07542 -0.00001 -0.00166 0.00001 -0.00165 -0.07706 D124 0.01959 0.00000 -0.00012 -0.00018 -0.00030 0.01929 D125 -3.12385 0.00001 -0.00028 -0.00042 -0.00070 -3.12454 D126 -3.07682 0.00001 0.00136 -0.00041 0.00096 -3.07586 D127 0.04028 0.00001 0.00105 -0.00049 0.00056 0.04084 D128 -0.02606 -0.00001 -0.00000 -0.00005 -0.00006 -0.02612 D129 3.09103 -0.00002 -0.00031 -0.00014 -0.00045 3.09058 D130 0.00001 0.00000 0.00017 0.00021 0.00038 0.00038 D131 3.14057 0.00000 -0.00024 0.00037 0.00014 3.14070 D132 -3.13977 0.00000 0.00032 0.00045 0.00077 -3.13900 D133 0.00079 0.00000 -0.00008 0.00061 0.00053 0.00132 D134 -0.01361 -0.00001 -0.00009 -0.00000 -0.00009 -0.01370 D135 3.13578 -0.00000 -0.00011 0.00003 -0.00008 3.13570 D136 3.12902 -0.00001 0.00032 -0.00017 0.00016 3.12918 D137 -0.00477 -0.00000 0.00030 -0.00013 0.00017 -0.00460 D138 0.00717 -0.00000 -0.00004 -0.00023 -0.00027 0.00690 D139 -3.12613 0.00000 0.00019 -0.00027 -0.00007 -3.12621 D140 3.14096 -0.00001 -0.00002 -0.00027 -0.00028 3.14067 D141 0.00765 -0.00000 0.00021 -0.00030 -0.00009 0.00756 D142 0.01302 0.00001 0.00009 0.00026 0.00035 0.01337 D143 -3.10352 0.00002 0.00040 0.00035 0.00075 -3.10277 D144 -3.13680 0.00000 -0.00014 0.00029 0.00015 -3.13665 D145 0.02984 0.00001 0.00018 0.00038 0.00056 0.03040 D146 -3.11884 -0.00000 -0.00032 -0.00032 -0.00065 -3.11949 D147 0.01584 -0.00002 -0.00080 -0.00019 -0.00100 0.01485 D148 0.00297 -0.00000 0.00017 -0.00036 -0.00019 0.00278 D149 3.13766 -0.00002 -0.00031 -0.00023 -0.00054 3.13711 D150 -3.14027 0.00000 0.00034 0.00044 0.00078 -3.13949 D151 0.02773 0.00001 -0.00019 0.00074 0.00056 0.02829 D152 0.02150 0.00001 -0.00017 0.00047 0.00031 0.02180 D153 -3.09369 0.00001 -0.00070 0.00078 0.00008 -3.09360 D154 -0.02148 -0.00000 -0.00007 0.00004 -0.00003 -0.02151 D155 3.12288 -0.00000 -0.00001 0.00001 -0.00000 3.12288 D156 3.12697 0.00001 0.00041 -0.00009 0.00032 3.12729 D157 -0.01185 0.00001 0.00047 -0.00012 0.00035 -0.01151 D158 0.01547 0.00000 -0.00005 0.00018 0.00014 0.01561 D159 -3.13320 -0.00000 -0.00007 -0.00001 -0.00008 -3.13327 D160 -3.12891 0.00001 -0.00010 0.00022 0.00011 -3.12879 D161 0.00561 0.00000 -0.00013 0.00003 -0.00010 0.00551 D162 0.00888 -0.00000 0.00005 -0.00007 -0.00002 0.00886 D163 3.13328 -0.00001 0.00013 -0.00035 -0.00023 3.13305 D164 -3.12563 0.00000 0.00008 0.00011 0.00019 -3.12544 D165 -0.00124 -0.00000 0.00015 -0.00016 -0.00001 -0.00125 D166 -0.02761 -0.00000 0.00006 -0.00026 -0.00020 -0.02781 D167 3.08751 -0.00001 0.00060 -0.00057 0.00003 3.08754 D168 3.13109 0.00000 -0.00002 0.00002 0.00000 3.13109 D169 -0.03698 -0.00000 0.00052 -0.00029 0.00023 -0.03675 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.062473 0.001800 NO RMS Displacement 0.009176 0.001200 NO Predicted change in Energy=-1.502346D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C24H25OP Framework group C1[X(C24H25OP)] Deg. of freedom 147 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 0.003689 0.037580 -0.199862 2 6 0 -0.848114 0.071881 -1.881668 3 6 0 -2.222831 0.198361 -1.234812 4 6 0 -3.176391 -1.006344 -1.379773 5 6 0 -4.536845 -0.492797 -0.849997 6 6 0 -4.472007 1.062700 -0.966609 7 6 0 -3.132209 1.361283 -1.668742 8 1 0 -3.254214 1.334274 -2.760519 9 1 0 -2.713036 2.338788 -1.407581 10 1 0 -5.327238 1.479631 -1.508924 11 1 0 -4.468797 1.511761 0.031411 12 1 0 -5.372490 -0.915253 -1.418195 13 1 0 -4.682696 -0.788765 0.193867 14 1 0 -2.808413 -1.891380 -0.852007 15 1 0 -3.257078 -1.268701 -2.443445 16 8 0 -1.774325 0.376186 0.118034 17 1 0 -0.651231 -0.807891 -2.501480 18 1 0 -0.518066 0.957140 -2.438631 19 6 0 1.733900 -0.186300 -1.052921 20 6 0 2.674968 0.845654 -1.185713 21 6 0 3.807260 0.704935 -1.996166 22 6 0 4.027006 -0.476223 -2.701132 23 6 0 3.097680 -1.514134 -2.597053 24 6 0 1.968293 -1.361981 -1.793689 25 1 0 1.262067 -2.188064 -1.730999 26 1 0 3.251276 -2.441732 -3.143491 27 1 0 4.907682 -0.588034 -3.328331 28 1 0 4.516634 1.525647 -2.072780 29 1 0 2.533707 1.781372 -0.654788 30 6 0 0.040456 -1.480714 0.884804 31 6 0 1.233858 -2.170960 1.161698 32 6 0 1.250307 -3.250397 2.046011 33 6 0 0.075347 -3.664893 2.673159 34 6 0 -1.113034 -2.979991 2.420771 35 6 0 -1.130222 -1.895297 1.543136 36 1 0 -2.041827 -1.338516 1.371464 37 1 0 -2.033199 -3.283126 2.913566 38 1 0 0.088203 -4.509258 3.357610 39 1 0 2.186576 -3.766708 2.241386 40 1 0 2.160640 -1.872947 0.687583 41 6 0 0.470028 1.504932 0.837043 42 6 0 1.528778 1.401384 1.751776 43 6 0 1.879655 2.482656 2.559848 44 6 0 1.193111 3.693185 2.447192 45 6 0 0.143313 3.808121 1.535797 46 6 0 -0.226523 2.716456 0.747889 47 1 0 -1.074386 2.797794 0.078941 48 1 0 -0.402317 4.743876 1.446468 49 1 0 1.471029 4.538638 3.071102 50 1 0 2.691319 2.378589 3.275105 51 1 0 2.080417 0.470579 1.841228 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2134945 0.1731953 0.1566528 Standard basis: 6-31G(d) (6D, 7F) There are 444 symmetry adapted cartesian basis functions of A symmetry. There are 444 symmetry adapted basis functions of A symmetry. 444 basis functions, 852 primitive gaussians, 444 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2522.5365879593 Hartrees. NAtoms= 51 NActive= 51 NUniq= 51 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= 444 RedAO= T EigKep= 4.78D-04 NBF= 444 NBsUse= 444 1.00D-06 EigRej= -1.00D+00 NBFU= 444 Initial guess from the checkpoint file: "/scratch/webmo-5066/610391/Gau-1195.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.001474 -0.000041 -0.000098 Ang= -0.17 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1346.14332062 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0083 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 -0.000162582 -0.000033655 -0.000316321 2 6 0.000164059 0.000008382 0.000098166 3 6 -0.000119590 0.000073021 -0.000033795 4 6 0.000046026 -0.000042600 -0.000030935 5 6 0.000036300 0.000055005 0.000005089 6 6 -0.000019302 -0.000071068 0.000076227 7 6 0.000063226 0.000002873 -0.000079544 8 1 -0.000008297 -0.000001110 -0.000006601 9 1 0.000005913 -0.000015049 -0.000014345 10 1 -0.000022004 -0.000011836 0.000036474 11 1 0.000006308 -0.000014362 -0.000005593 12 1 0.000015787 0.000053488 0.000032767 13 1 -0.000036860 0.000009865 -0.000041635 14 1 0.000032394 -0.000025601 -0.000047130 15 1 -0.000001341 -0.000015332 0.000011027 16 8 -0.000101090 0.000105389 0.000177905 17 1 0.000022120 -0.000073170 0.000017221 18 1 -0.000014242 -0.000023563 0.000007813 19 6 0.000028689 0.000035391 0.000074411 20 6 0.000001289 0.000000012 -0.000000125 21 6 -0.000006323 -0.000003287 0.000008452 22 6 -0.000006356 -0.000003420 -0.000014902 23 6 0.000013043 -0.000006039 -0.000001456 24 6 -0.000038486 0.000004565 0.000004188 25 1 0.000002678 0.000005053 -0.000002806 26 1 -0.000001129 -0.000003533 0.000000725 27 1 0.000003413 0.000008424 0.000009219 28 1 -0.000000911 -0.000001270 -0.000006675 29 1 -0.000014607 0.000010523 0.000006476 30 6 0.000049211 0.000026453 0.000018813 31 6 -0.000012210 -0.000007904 -0.000019421 32 6 -0.000009754 0.000014125 0.000008920 33 6 0.000008141 0.000004913 0.000005627 34 6 0.000006090 -0.000006519 0.000001288 35 6 -0.000017150 0.000028989 0.000011792 36 1 0.000018010 -0.000009152 0.000001777 37 1 -0.000004299 -0.000003461 0.000007472 38 1 0.000001977 -0.000000761 -0.000001851 39 1 0.000005276 0.000000470 -0.000011200 40 1 0.000002733 0.000024509 -0.000002349 41 6 0.000100690 -0.000045495 -0.000034647 42 6 -0.000005453 -0.000058590 0.000055739 43 6 0.000035550 0.000034237 -0.000025337 44 6 -0.000034971 -0.000016298 -0.000034759 45 6 -0.000001828 0.000001166 0.000054988 46 6 -0.000045460 -0.000002418 -0.000001487 47 1 0.000003147 -0.000004775 0.000013168 48 1 0.000004059 0.000003179 -0.000008841 49 1 0.000006250 0.000005418 0.000005165 50 1 0.000001930 -0.000001170 -0.000002853 51 1 -0.000000064 -0.000014013 -0.000006301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000316321 RMS 0.000047094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000105832 RMS 0.000022853 Search for a local minimum. Step number 52 out of a maximum of 306 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 49 50 51 52 DE= -1.37D-06 DEPred=-1.50D-06 R= 9.12D-01 TightC=F SS= 1.41D+00 RLast= 1.32D-01 DXNew= 2.1562D+00 3.9581D-01 Trust test= 9.12D-01 RLast= 1.32D-01 DXMaxT set to 1.28D+00 ITU= 1 1 1 1 1 1 0 -1 0 1 1 1 -1 1 1 1 -1 1 -1 1 ITU= -1 1 1 1 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00020 0.00076 0.00187 0.00430 0.00692 Eigenvalues --- 0.00853 0.01338 0.01622 0.01821 0.01905 Eigenvalues --- 0.02015 0.02049 0.02588 0.02635 0.02773 Eigenvalues --- 0.02791 0.02841 0.02844 0.02851 0.02854 Eigenvalues --- 0.02855 0.02856 0.02856 0.02856 0.02857 Eigenvalues --- 0.02857 0.02858 0.02859 0.02859 0.02860 Eigenvalues --- 0.02864 0.02870 0.02882 0.02914 0.02961 Eigenvalues --- 0.03072 0.03251 0.03783 0.04121 0.04200 Eigenvalues --- 0.04691 0.04699 0.04888 0.05026 0.05213 Eigenvalues --- 0.05400 0.05424 0.05636 0.05774 0.05978 Eigenvalues --- 0.06935 0.07088 0.07158 0.07323 0.07425 Eigenvalues --- 0.08786 0.09087 0.10432 0.11204 0.11432 Eigenvalues --- 0.12602 0.13524 0.14819 0.15609 0.15868 Eigenvalues --- 0.15981 0.15990 0.15997 0.15999 0.16001 Eigenvalues --- 0.16002 0.16008 0.16017 0.16048 0.16075 Eigenvalues --- 0.16132 0.16135 0.16265 0.18175 0.19656 Eigenvalues --- 0.19883 0.20477 0.21869 0.21987 0.21997 Eigenvalues --- 0.22012 0.22022 0.22064 0.22335 0.22706 Eigenvalues --- 0.23466 0.23985 0.25297 0.25480 0.26361 Eigenvalues --- 0.27006 0.27664 0.28303 0.29160 0.29656 Eigenvalues --- 0.30512 0.31078 0.31480 0.31958 0.31969 Eigenvalues --- 0.32003 0.32033 0.32097 0.32188 0.32215 Eigenvalues --- 0.32326 0.32369 0.32629 0.32928 0.33239 Eigenvalues --- 0.33243 0.33246 0.33249 0.33253 0.33258 Eigenvalues --- 0.33262 0.33270 0.33365 0.33667 0.33845 Eigenvalues --- 0.34086 0.35309 0.36608 0.40975 0.50462 Eigenvalues --- 0.50597 0.50664 0.51131 0.51252 0.51752 Eigenvalues --- 0.55443 0.55866 0.56160 0.56514 0.56684 Eigenvalues --- 0.56714 0.56754 0.56801 0.56820 0.56849 Eigenvalues --- 0.57102 0.57421 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-4.24633439D-06. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.38375 0.82528 -1.43622 0.13982 -0.02262 RFO-DIIS coefs: 0.18911 0.05901 -0.04251 -0.09562 0.00000 Iteration 1 RMS(Cart)= 0.00696608 RMS(Int)= 0.00003506 Iteration 2 RMS(Cart)= 0.00003465 RMS(Int)= 0.00002496 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002496 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.56313 0.00010 0.00084 0.00034 0.00113 3.56426 R2 3.47270 -0.00002 -0.00260 0.00067 -0.00198 3.47073 R3 3.66989 0.00003 -0.00047 0.00027 -0.00020 3.66969 R4 3.52679 -0.00009 -0.00006 -0.00046 -0.00052 3.52627 R5 3.50786 -0.00002 0.00062 -0.00022 0.00039 3.50825 R6 2.88099 -0.00008 -0.00044 0.00003 -0.00035 2.88064 R7 2.06744 0.00001 -0.00004 0.00010 0.00007 2.06751 R8 2.07252 -0.00002 -0.00006 -0.00004 -0.00010 2.07242 R9 2.91631 0.00001 0.00007 -0.00015 -0.00010 2.91621 R10 2.90775 0.00004 -0.00014 0.00026 0.00009 2.90784 R11 2.71422 -0.00011 0.00011 -0.00020 -0.00002 2.71420 R12 2.92464 -0.00004 -0.00065 -0.00026 -0.00090 2.92374 R13 2.06770 0.00002 -0.00002 0.00005 0.00003 2.06773 R14 2.07590 0.00001 0.00005 0.00005 0.00010 2.07599 R15 2.95026 -0.00010 -0.00046 0.00016 -0.00027 2.94999 R16 2.06976 0.00001 0.00005 -0.00008 -0.00003 2.06973 R17 2.06882 0.00001 0.00004 0.00001 0.00005 2.06887 R18 2.91361 0.00003 0.00106 -0.00024 0.00083 2.91444 R19 2.06954 0.00001 0.00003 0.00001 0.00004 2.06958 R20 2.06812 0.00001 0.00001 -0.00002 -0.00001 2.06810 R21 2.07663 -0.00000 -0.00009 0.00001 -0.00007 2.07656 R22 2.06960 0.00000 -0.00015 0.00009 -0.00006 2.06954 R23 2.65113 0.00001 -0.00016 0.00016 -0.00000 2.65112 R24 2.66304 0.00002 -0.00004 0.00009 0.00005 2.66309 R25 2.64475 0.00001 -0.00005 0.00007 0.00002 2.64477 R26 2.05051 -0.00001 -0.00002 -0.00003 -0.00005 2.05046 R27 2.63235 -0.00001 -0.00002 0.00004 0.00002 2.63237 R28 2.05507 0.00000 -0.00001 0.00002 0.00000 2.05507 R29 2.64003 -0.00000 -0.00002 0.00004 0.00002 2.64006 R30 2.05405 0.00000 -0.00001 0.00002 0.00001 2.05405 R31 2.63484 -0.00001 -0.00002 0.00002 -0.00000 2.63483 R32 2.05505 0.00000 -0.00001 0.00001 0.00000 2.05505 R33 2.05720 -0.00001 -0.00004 0.00003 -0.00000 2.05720 R34 2.65728 0.00000 -0.00029 0.00017 -0.00012 2.65716 R35 2.65624 -0.00001 -0.00003 0.00002 -0.00001 2.65623 R36 2.63714 -0.00001 0.00014 -0.00003 0.00011 2.63725 R37 2.04625 0.00002 0.00000 0.00004 0.00004 2.04630 R38 2.63592 0.00001 -0.00016 0.00014 -0.00002 2.63589 R39 2.05394 0.00000 -0.00001 0.00001 0.00000 2.05394 R40 2.63550 0.00000 0.00007 0.00004 0.00011 2.63561 R41 2.05415 0.00000 -0.00001 0.00001 -0.00000 2.05415 R42 2.63689 -0.00000 -0.00009 0.00005 -0.00005 2.63685 R43 2.05402 0.00000 -0.00002 0.00002 0.00000 2.05402 R44 2.04449 0.00002 -0.00010 0.00017 0.00007 2.04456 R45 2.65129 -0.00002 -0.00006 -0.00000 -0.00007 2.65122 R46 2.64624 -0.00005 -0.00016 0.00010 -0.00007 2.64617 R47 2.63564 0.00004 -0.00007 0.00015 0.00009 2.63573 R48 2.05164 0.00001 0.00010 -0.00005 0.00005 2.05170 R49 2.63846 -0.00002 0.00004 -0.00004 0.00000 2.63846 R50 2.05383 0.00000 0.00000 0.00001 0.00001 2.05384 R51 2.63610 0.00003 -0.00008 0.00012 0.00004 2.63614 R52 2.05389 0.00000 -0.00002 0.00002 0.00000 2.05389 R53 2.63839 -0.00002 -0.00001 0.00005 0.00004 2.63843 R54 2.05392 0.00000 0.00000 0.00000 0.00001 2.05393 R55 2.04665 0.00001 0.00019 -0.00010 0.00009 2.04674 A1 1.28059 -0.00008 -0.00010 -0.00008 -0.00010 1.28049 A2 1.58358 -0.00002 0.00005 0.00006 0.00022 1.58380 A3 2.14372 -0.00001 -0.00245 -0.00030 -0.00275 2.14097 A4 2.21099 0.00001 0.00354 -0.00020 0.00332 2.21432 A5 2.85508 -0.00009 -0.00042 -0.00001 -0.00061 2.85447 A6 1.63927 0.00004 0.00162 -0.00050 0.00118 1.64046 A7 1.57158 0.00000 -0.00083 -0.00038 -0.00119 1.57039 A8 1.71525 0.00002 0.00012 0.00046 0.00060 1.71585 A9 1.68371 0.00004 -0.00047 0.00036 -0.00020 1.68351 A10 1.88966 -0.00002 -0.00099 0.00024 -0.00073 1.88893 A11 1.60122 0.00002 -0.00011 -0.00003 -0.00020 1.60102 A12 1.99259 -0.00001 -0.00026 0.00006 -0.00020 1.99239 A13 1.90890 0.00001 0.00108 -0.00013 0.00100 1.90990 A14 2.05936 -0.00001 -0.00101 0.00007 -0.00090 2.05847 A15 2.00410 -0.00002 0.00047 -0.00012 0.00035 2.00445 A16 1.88307 0.00002 -0.00002 0.00010 0.00006 1.88314 A17 2.04042 0.00003 0.00090 -0.00056 0.00033 2.04074 A18 2.06685 0.00002 -0.00038 -0.00007 -0.00046 2.06639 A19 1.69949 -0.00001 -0.00055 0.00028 -0.00025 1.69923 A20 1.77044 -0.00003 0.00022 0.00019 0.00042 1.77086 A21 1.95850 -0.00001 -0.00051 0.00006 -0.00044 1.95807 A22 1.93542 0.00001 0.00024 0.00012 0.00035 1.93577 A23 1.82551 0.00002 -0.00048 -0.00024 -0.00065 1.82486 A24 1.95877 -0.00001 0.00002 0.00000 0.00000 1.95877 A25 1.89946 0.00000 0.00038 0.00005 0.00040 1.89986 A26 1.98113 -0.00000 -0.00028 -0.00004 -0.00035 1.98078 A27 1.92424 -0.00003 0.00013 0.00010 0.00020 1.92445 A28 1.87398 0.00002 0.00026 0.00013 0.00041 1.87439 A29 1.84267 0.00004 -0.00005 0.00019 0.00028 1.84295 A30 1.94454 -0.00001 0.00133 -0.00051 0.00078 1.94532 A31 1.93242 -0.00003 -0.00141 -0.00008 -0.00153 1.93089 A32 1.95761 -0.00003 0.00028 -0.00005 0.00019 1.95780 A33 1.92422 -0.00001 -0.00068 0.00028 -0.00044 1.92378 A34 1.86370 0.00003 0.00045 0.00017 0.00064 1.86434 A35 1.83698 -0.00000 0.00060 -0.00003 0.00071 1.83769 A36 1.96478 -0.00001 -0.00090 0.00012 -0.00082 1.96396 A37 1.91860 -0.00001 0.00042 0.00012 0.00050 1.91910 A38 1.95991 0.00001 -0.00147 0.00012 -0.00139 1.95851 A39 1.91057 0.00000 0.00181 -0.00035 0.00143 1.91201 A40 1.87304 0.00001 -0.00036 0.00001 -0.00032 1.87272 A41 1.81190 0.00002 0.00199 -0.00011 0.00194 1.81384 A42 1.90415 -0.00002 -0.00028 -0.00020 -0.00050 1.90365 A43 1.96180 0.00000 -0.00077 0.00020 -0.00058 1.96122 A44 1.92965 -0.00002 -0.00027 -0.00018 -0.00045 1.92920 A45 1.97887 0.00001 -0.00046 0.00022 -0.00027 1.97860 A46 1.87690 0.00001 -0.00018 0.00005 -0.00013 1.87677 A47 1.68744 0.00007 0.00109 -0.00009 0.00092 1.68836 A48 2.15845 0.00004 0.00017 0.00012 0.00030 2.15875 A49 2.06606 -0.00001 -0.00023 0.00016 -0.00007 2.06600 A50 2.04019 -0.00002 0.00021 -0.00017 0.00005 2.04024 A51 2.12182 0.00000 -0.00013 0.00008 -0.00004 2.12177 A52 2.09518 0.00001 -0.00018 0.00017 -0.00001 2.09517 A53 2.06618 -0.00002 0.00031 -0.00025 0.00006 2.06624 A54 2.10128 0.00001 -0.00000 0.00001 0.00001 2.10129 A55 2.08593 -0.00001 0.00008 -0.00005 0.00003 2.08597 A56 2.09597 -0.00000 -0.00008 0.00003 -0.00004 2.09593 A57 2.07981 -0.00001 0.00009 -0.00006 0.00003 2.07984 A58 2.10257 0.00000 -0.00007 0.00005 -0.00002 2.10254 A59 2.10080 0.00000 -0.00001 0.00001 -0.00000 2.10079 A60 2.09517 0.00000 -0.00007 0.00005 -0.00002 2.09515 A61 2.09707 0.00000 -0.00004 0.00003 -0.00000 2.09707 A62 2.09094 -0.00000 0.00011 -0.00008 0.00003 2.09096 A63 2.12780 0.00001 -0.00009 0.00008 -0.00001 2.12778 A64 2.08852 -0.00001 -0.00000 -0.00000 -0.00001 2.08852 A65 2.06673 -0.00000 0.00009 -0.00008 0.00001 2.06674 A66 2.12999 -0.00004 0.00022 0.00006 0.00027 2.13026 A67 2.08949 0.00001 -0.00031 -0.00014 -0.00045 2.08904 A68 2.05989 0.00003 0.00011 0.00011 0.00021 2.06011 A69 2.11119 -0.00001 -0.00005 -0.00008 -0.00013 2.11106 A70 2.10026 -0.00001 -0.00009 0.00003 -0.00006 2.10020 A71 2.07174 0.00002 0.00014 0.00005 0.00019 2.07193 A72 2.09999 -0.00001 0.00001 -0.00004 -0.00003 2.09996 A73 2.08461 0.00001 -0.00004 0.00004 0.00000 2.08461 A74 2.09859 0.00000 0.00003 -0.00001 0.00003 2.09862 A75 2.08342 0.00001 -0.00001 0.00011 0.00009 2.08352 A76 2.09898 -0.00000 0.00002 -0.00003 -0.00001 2.09897 A77 2.10076 -0.00001 -0.00001 -0.00007 -0.00008 2.10067 A78 2.10141 -0.00001 -0.00001 -0.00007 -0.00007 2.10134 A79 2.09711 0.00000 -0.00007 0.00005 -0.00002 2.09709 A80 2.08463 0.00000 0.00007 0.00002 0.00009 2.08472 A81 2.11016 -0.00001 -0.00004 -0.00003 -0.00007 2.11009 A82 2.06651 0.00002 0.00012 0.00001 0.00013 2.06664 A83 2.10625 -0.00001 -0.00008 0.00002 -0.00005 2.10619 A84 2.08913 0.00000 0.00027 -0.00009 0.00018 2.08931 A85 2.12160 -0.00004 -0.00026 0.00002 -0.00024 2.12136 A86 2.07229 0.00003 0.00002 0.00007 0.00009 2.07238 A87 2.10642 -0.00002 -0.00004 -0.00006 -0.00010 2.10631 A88 2.09489 0.00001 -0.00001 0.00005 0.00004 2.09493 A89 2.08186 0.00001 0.00005 0.00001 0.00006 2.08192 A90 2.09637 -0.00001 0.00004 0.00002 0.00005 2.09642 A91 2.08856 0.00001 0.00003 -0.00002 0.00001 2.08857 A92 2.09825 0.00000 -0.00006 0.00000 -0.00006 2.09819 A93 2.08771 0.00000 -0.00002 0.00002 -0.00000 2.08771 A94 2.09714 0.00001 -0.00003 0.00004 0.00001 2.09715 A95 2.09831 -0.00001 0.00006 -0.00006 -0.00001 2.09831 A96 2.09859 -0.00000 -0.00005 -0.00001 -0.00005 2.09854 A97 2.09720 -0.00001 0.00011 -0.00013 -0.00002 2.09719 A98 2.08726 0.00001 -0.00006 0.00014 0.00007 2.08733 A99 2.10456 -0.00001 0.00007 -0.00005 0.00002 2.10459 A100 2.08714 -0.00000 0.00033 -0.00004 0.00029 2.08744 A101 2.09118 0.00001 -0.00038 0.00008 -0.00031 2.09088 D1 -0.10545 -0.00000 0.00104 0.00030 0.00134 -0.10411 D2 -2.23289 0.00001 0.00234 0.00021 0.00253 -2.23036 D3 1.93881 -0.00001 0.00175 0.00013 0.00185 1.94066 D4 3.10881 0.00002 0.00391 0.00030 0.00426 3.11308 D5 0.98137 0.00003 0.00521 0.00021 0.00546 0.98683 D6 -1.13011 0.00001 0.00462 0.00013 0.00478 -1.12534 D7 1.35747 0.00000 0.00403 -0.00026 0.00376 1.36123 D8 -0.76998 0.00001 0.00532 -0.00035 0.00495 -0.76502 D9 -2.88146 -0.00001 0.00474 -0.00043 0.00427 -2.87719 D10 -1.45298 0.00006 0.00379 0.00077 0.00460 -1.44838 D11 2.70276 0.00007 0.00508 0.00068 0.00579 2.70856 D12 0.59128 0.00005 0.00450 0.00060 0.00511 0.59640 D13 0.11267 0.00000 -0.00113 -0.00031 -0.00143 0.11124 D14 0.37248 -0.00000 0.00904 -0.00032 0.00869 0.38116 D15 -2.03642 0.00002 0.00198 -0.00016 0.00182 -2.03460 D16 2.35628 0.00004 0.00298 -0.00036 0.00261 2.35889 D17 1.81121 0.00000 0.00679 -0.00020 0.00657 1.81778 D18 -1.11833 0.00000 0.00577 -0.00080 0.00495 -1.11339 D19 1.56248 0.00001 -0.00293 -0.00019 -0.00309 1.55939 D20 -1.36706 0.00001 -0.00395 -0.00079 -0.00471 -1.37177 D21 -2.31917 -0.00001 0.00433 -0.00044 0.00388 -2.31530 D22 1.03447 -0.00001 0.00330 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-0.00918 -0.00001 -0.00920 -2.39093 D41 -1.95605 0.00001 -0.00086 -0.00034 -0.00119 -1.95724 D42 2.20066 0.00001 -0.00169 -0.00002 -0.00169 2.19897 D43 0.13048 0.00000 -0.00144 -0.00033 -0.00174 0.12874 D44 0.11544 0.00001 -0.00157 -0.00026 -0.00184 0.11360 D45 -2.01104 0.00000 -0.00239 0.00005 -0.00234 -2.01338 D46 2.20197 -0.00000 -0.00215 -0.00025 -0.00239 2.19958 D47 2.36684 -0.00000 -0.00214 -0.00015 -0.00229 2.36455 D48 0.24036 -0.00000 -0.00297 0.00016 -0.00279 0.23757 D49 -1.82982 -0.00001 -0.00272 -0.00015 -0.00284 -1.83266 D50 -2.97759 0.00003 -0.00251 0.00019 -0.00231 -2.97990 D51 1.15038 0.00002 -0.00186 0.00040 -0.00146 1.14892 D52 -0.92124 0.00000 -0.00245 0.00021 -0.00223 -0.92346 D53 -0.70283 0.00005 -0.00220 -0.00013 -0.00234 -0.70517 D54 -2.85805 0.00004 -0.00155 0.00008 -0.00148 -2.85953 D55 1.35352 0.00002 -0.00214 -0.00012 -0.00225 1.35126 D56 1.36364 0.00003 -0.00202 0.00015 -0.00188 1.36175 D57 -0.79158 0.00002 -0.00137 0.00036 -0.00103 -0.79261 D58 -2.86320 0.00000 -0.00196 0.00016 -0.00180 -2.86500 D59 3.01389 -0.00002 -0.00437 -0.00067 -0.00503 3.00886 D60 0.95620 -0.00000 -0.00497 -0.00031 -0.00529 0.95091 D61 -1.12403 0.00000 -0.00407 -0.00036 -0.00443 -1.12846 D62 0.75573 -0.00005 -0.00550 -0.00004 -0.00551 0.75022 D63 -1.30196 -0.00003 -0.00610 0.00032 -0.00576 -1.30772 D64 2.90100 -0.00003 -0.00520 0.00027 -0.00490 2.89609 D65 -1.32727 -0.00003 -0.00514 -0.00027 -0.00539 -1.33266 D66 2.89822 -0.00000 -0.00573 0.00009 -0.00565 2.89258 D67 0.81799 -0.00000 -0.00484 0.00004 -0.00479 0.81321 D68 -0.13476 -0.00001 0.00131 0.00036 0.00166 -0.13309 D69 2.01332 0.00002 0.00183 -0.00011 0.00171 2.01504 D70 -2.30368 -0.00002 0.00194 0.00024 0.00219 -2.30149 D71 0.38463 -0.00001 0.00899 0.00030 0.00929 0.39392 D72 2.51401 -0.00003 0.01007 0.00007 0.01015 2.52416 D73 -1.69780 -0.00001 0.01057 -0.00010 0.01046 -1.68734 D74 2.52536 -0.00000 0.00853 0.00011 0.00865 2.53401 D75 -1.62844 -0.00002 0.00961 -0.00012 0.00951 -1.61893 D76 0.44293 -0.00000 0.01011 -0.00029 0.00982 0.45275 D77 -1.65469 -0.00000 0.00876 0.00033 0.00907 -1.64562 D78 0.47469 -0.00002 0.00983 0.00010 0.00994 0.48463 D79 2.54606 -0.00000 0.01034 -0.00007 0.01025 2.55631 D80 0.08322 -0.00001 -0.01228 -0.00035 -0.01262 0.07060 D81 2.22349 -0.00000 -0.01421 -0.00015 -0.01435 2.20914 D82 -1.97267 -0.00000 -0.01496 0.00002 -0.01495 -1.98761 D83 -2.03772 -0.00001 -0.01405 0.00018 -0.01387 -2.05160 D84 0.10254 0.00000 -0.01598 0.00038 -0.01560 0.08694 D85 2.18957 -0.00000 -0.01673 0.00055 -0.01620 2.17337 D86 2.17108 -0.00003 -0.01433 -0.00019 -0.01451 2.15657 D87 -1.97184 -0.00002 -0.01627 0.00001 -0.01624 -1.98808 D88 0.11519 -0.00002 -0.01702 0.00018 -0.01684 0.09835 D89 -0.52150 0.00003 0.01085 0.00035 0.01121 -0.51029 D90 1.51844 0.00000 0.01148 -0.00003 0.01147 1.52991 D91 -2.65549 0.00001 0.01073 0.00006 0.01079 -2.64470 D92 -2.66490 0.00003 0.01242 0.00016 0.01257 -2.65233 D93 -0.62496 0.00001 0.01305 -0.00022 0.01283 -0.61213 D94 1.48430 0.00001 0.01230 -0.00014 0.01215 1.49644 D95 1.53980 0.00001 0.01259 0.00030 0.01290 1.55271 D96 -2.70344 -0.00001 0.01322 -0.00008 0.01316 -2.69028 D97 -0.59419 -0.00001 0.01247 0.00001 0.01248 -0.58171 D98 -2.95305 -0.00000 -0.00050 -0.00053 -0.00104 -2.95409 D99 0.18658 -0.00000 -0.00013 -0.00093 -0.00106 0.18552 D100 -0.02062 0.00000 0.00045 0.00010 0.00055 -0.02007 D101 3.11902 -0.00000 0.00082 -0.00030 0.00052 3.11954 D102 2.97163 0.00001 0.00065 0.00047 0.00112 2.97274 D103 -0.18843 0.00001 0.00048 0.00039 0.00087 -0.18756 D104 0.02772 -0.00000 -0.00030 -0.00012 -0.00043 0.02729 D105 -3.13234 -0.00000 -0.00047 -0.00020 -0.00067 -3.13301 D106 0.00295 0.00000 -0.00019 -0.00007 -0.00027 0.00269 D107 -3.13886 0.00000 -0.00023 -0.00002 -0.00025 -3.13911 D108 -3.13671 0.00000 -0.00056 0.00032 -0.00024 -3.13695 D109 0.00466 0.00000 -0.00060 0.00038 -0.00022 0.00443 D110 0.00868 -0.00000 -0.00024 0.00007 -0.00016 0.00852 D111 -3.13805 -0.00001 0.00001 -0.00012 -0.00011 -3.13815 D112 -3.13269 -0.00000 -0.00020 0.00002 -0.00018 -3.13287 D113 0.00377 -0.00001 0.00005 -0.00018 -0.00012 0.00365 D114 -0.00179 -0.00000 0.00038 -0.00010 0.00028 -0.00150 D115 3.13741 -0.00000 0.00021 0.00008 0.00029 3.13770 D116 -3.13825 0.00000 0.00013 0.00010 0.00023 -3.13802 D117 0.00094 0.00000 -0.00004 0.00027 0.00024 0.00118 D118 -0.01704 0.00000 -0.00011 0.00013 0.00002 -0.01702 D119 -3.14039 0.00000 0.00006 0.00020 0.00026 -3.14013 D120 3.12694 0.00000 0.00006 -0.00005 0.00001 3.12695 D121 0.00359 0.00000 0.00023 0.00003 0.00026 0.00385 D122 3.06677 0.00000 -0.00005 0.00035 0.00030 3.06707 D123 -0.07706 0.00001 -0.00008 0.00051 0.00043 -0.07664 D124 0.01929 0.00000 -0.00018 0.00006 -0.00012 0.01917 D125 -3.12454 0.00000 -0.00021 0.00022 0.00001 -3.12454 D126 -3.07586 -0.00001 0.00009 -0.00048 -0.00039 -3.07625 D127 0.04084 -0.00000 0.00007 -0.00039 -0.00032 0.04052 D128 -0.02612 -0.00001 0.00025 -0.00019 0.00006 -0.02606 D129 3.09058 -0.00000 0.00022 -0.00010 0.00013 3.09071 D130 0.00038 0.00000 -0.00006 0.00015 0.00009 0.00047 D131 3.14070 0.00001 -0.00018 0.00027 0.00009 3.14079 D132 -3.13900 -0.00000 -0.00003 -0.00000 -0.00004 -3.13904 D133 0.00132 0.00000 -0.00015 0.00011 -0.00004 0.00128 D134 -0.01370 -0.00000 0.00024 -0.00023 0.00001 -0.01369 D135 3.13570 -0.00000 0.00023 -0.00018 0.00006 3.13576 D136 3.12918 -0.00001 0.00036 -0.00035 0.00002 3.12919 D137 -0.00460 -0.00000 0.00035 -0.00029 0.00006 -0.00454 D138 0.00690 -0.00000 -0.00018 0.00010 -0.00007 0.00683 D139 -3.12621 -0.00000 0.00003 -0.00013 -0.00010 -3.12630 D140 3.14067 -0.00000 -0.00017 0.00005 -0.00012 3.14055 D141 0.00756 -0.00000 0.00004 -0.00018 -0.00014 0.00743 D142 0.01337 0.00001 -0.00007 0.00011 0.00004 0.01340 D143 -3.10277 0.00000 -0.00005 0.00002 -0.00004 -3.10280 D144 -3.13665 0.00001 -0.00028 0.00034 0.00006 -3.13659 D145 0.03040 0.00000 -0.00026 0.00025 -0.00002 0.03039 D146 -3.11949 -0.00001 -0.00123 -0.00015 -0.00138 -3.12086 D147 0.01485 -0.00001 -0.00155 -0.00015 -0.00170 0.01315 D148 0.00278 -0.00001 0.00040 -0.00025 0.00015 0.00293 D149 3.13711 -0.00001 0.00007 -0.00025 -0.00018 3.13694 D150 -3.13949 0.00001 0.00114 0.00017 0.00131 -3.13818 D151 0.02829 0.00000 0.00040 0.00051 0.00091 0.02920 D152 0.02180 0.00001 -0.00053 0.00028 -0.00025 0.02155 D153 -3.09360 0.00001 -0.00126 0.00061 -0.00065 -3.09425 D154 -0.02151 0.00000 -0.00003 0.00003 0.00001 -0.02150 D155 3.12288 0.00000 0.00004 -0.00004 -0.00000 3.12288 D156 3.12729 0.00000 0.00030 0.00003 0.00033 3.12762 D157 -0.01151 0.00000 0.00036 -0.00004 0.00032 -0.01118 D158 0.01561 0.00000 -0.00023 0.00016 -0.00006 0.01554 D159 -3.13327 0.00000 -0.00023 0.00016 -0.00007 -3.13334 D160 -3.12879 0.00000 -0.00029 0.00024 -0.00006 -3.12885 D161 0.00551 0.00000 -0.00029 0.00023 -0.00006 0.00545 D162 0.00886 -0.00000 0.00010 -0.00013 -0.00003 0.00882 D163 3.13305 -0.00000 0.00014 -0.00013 0.00002 3.13307 D164 -3.12544 0.00000 0.00010 -0.00013 -0.00003 -3.12547 D165 -0.00125 -0.00000 0.00015 -0.00012 0.00002 -0.00123 D166 -0.02781 -0.00000 0.00028 -0.00009 0.00019 -0.02761 D167 3.08754 -0.00000 0.00103 -0.00043 0.00060 3.08814 D168 3.13109 -0.00000 0.00023 -0.00009 0.00014 3.13123 D169 -0.03675 0.00000 0.00098 -0.00043 0.00055 -0.03620 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.034643 0.001800 NO RMS Displacement 0.006966 0.001200 NO Predicted change in Energy=-1.830248D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C24H25OP Framework group C1[X(C24H25OP)] Deg. of freedom 147 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 0.003546 0.037065 -0.200160 2 6 0 -0.850023 0.070074 -1.881765 3 6 0 -2.223679 0.199332 -1.233642 4 6 0 -3.179940 -1.003367 -1.376922 5 6 0 -4.537012 -0.486979 -0.842641 6 6 0 -4.474405 1.067545 -0.970938 7 6 0 -3.130592 1.364428 -1.667058 8 1 0 -3.248696 1.340383 -2.759294 9 1 0 -2.710488 2.340471 -1.402080 10 1 0 -5.326432 1.477599 -1.523487 11 1 0 -4.480736 1.524945 0.023268 12 1 0 -5.376453 -0.914392 -1.401424 13 1 0 -4.674137 -0.775085 0.204631 14 1 0 -2.812529 -1.889367 -0.850351 15 1 0 -3.264470 -1.264961 -2.440535 16 8 0 -1.773154 0.376021 0.118669 17 1 0 -0.655713 -0.811520 -2.499861 18 1 0 -0.519552 0.953457 -2.441342 19 6 0 1.733678 -0.182168 -1.054338 20 6 0 2.675465 0.849934 -1.180703 21 6 0 3.808327 0.712924 -1.991011 22 6 0 4.028077 -0.464629 -2.702001 23 6 0 3.098304 -1.502742 -2.603963 24 6 0 1.968286 -1.354228 -1.800806 25 1 0 1.261830 -2.180446 -1.742674 26 1 0 3.252062 -2.427627 -3.154939 27 1 0 4.909150 -0.573497 -3.329166 28 1 0 4.518176 1.533664 -2.062782 29 1 0 2.534301 1.782794 -0.644801 30 6 0 0.041575 -1.483771 0.880417 31 6 0 1.234819 -2.175843 1.153091 32 6 0 1.251800 -3.257743 2.034471 33 6 0 0.077549 -3.672778 2.662563 34 6 0 -1.110712 -2.986083 2.414197 35 6 0 -1.128390 -1.898963 1.539619 36 1 0 -2.039828 -1.340878 1.371085 37 1 0 -2.030263 -3.289797 2.907786 38 1 0 0.090798 -4.518978 3.344734 39 1 0 2.187914 -3.775490 2.226767 40 1 0 2.160969 -1.877253 0.678049 41 6 0 0.469093 1.501439 0.841672 42 6 0 1.521871 1.392979 1.762655 43 6 0 1.872653 2.472621 2.573024 44 6 0 1.192158 3.686197 2.456517 45 6 0 0.148380 3.805961 1.538821 46 6 0 -0.221439 2.716057 0.748432 47 1 0 -1.064612 2.801717 0.074045 48 1 0 -0.392547 4.744151 1.446420 49 1 0 1.470029 4.530288 3.082291 50 1 0 2.679552 2.364895 3.293125 51 1 0 2.068650 0.459602 1.855425 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2134831 0.1731800 0.1566559 Standard basis: 6-31G(d) (6D, 7F) There are 444 symmetry adapted cartesian basis functions of A symmetry. There are 444 symmetry adapted basis functions of A symmetry. 444 basis functions, 852 primitive gaussians, 444 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2522.4919563466 Hartrees. NAtoms= 51 NActive= 51 NUniq= 51 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= 444 RedAO= T EigKep= 4.78D-04 NBF= 444 NBsUse= 444 1.00D-06 EigRej= -1.00D+00 NBFU= 444 Initial guess from the checkpoint file: "/scratch/webmo-5066/610391/Gau-1195.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 -0.001351 0.000006 -0.000064 Ang= -0.16 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1346.14332300 A.U. after 9 cycles NFock= 9 Conv=0.94D-08 -V/T= 2.0083 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 -0.000169417 -0.000005067 -0.000181556 2 6 0.000068295 0.000065315 0.000071782 3 6 -0.000079677 -0.000040718 -0.000090261 4 6 0.000036050 0.000017449 -0.000020950 5 6 0.000002177 -0.000026350 0.000023569 6 6 -0.000015550 0.000013413 0.000015414 7 6 0.000038120 0.000006422 0.000004548 8 1 -0.000005520 0.000008636 -0.000003483 9 1 0.000003532 -0.000004535 0.000002931 10 1 0.000000784 -0.000009341 -0.000003169 11 1 0.000003399 -0.000007102 -0.000003861 12 1 0.000005984 -0.000003752 0.000012405 13 1 -0.000004024 0.000009701 -0.000003104 14 1 -0.000001374 -0.000006918 -0.000013244 15 1 -0.000000910 -0.000001679 -0.000003708 16 8 0.000120564 -0.000014985 0.000119546 17 1 0.000005109 -0.000036084 -0.000016092 18 1 -0.000015753 0.000000020 0.000004592 19 6 0.000003646 0.000012183 0.000024965 20 6 0.000008356 -0.000030435 0.000000078 21 6 -0.000012767 -0.000006501 0.000014948 22 6 0.000004555 -0.000000511 -0.000015026 23 6 0.000020221 -0.000004524 -0.000005053 24 6 -0.000037005 0.000003167 -0.000006877 25 1 -0.000001154 0.000009100 -0.000002404 26 1 0.000001175 -0.000003811 0.000000306 27 1 0.000003468 0.000004343 0.000006377 28 1 0.000002291 -0.000004087 -0.000008617 29 1 0.000010477 0.000009231 -0.000003747 30 6 0.000062246 0.000039850 0.000059764 31 6 -0.000036153 -0.000043054 -0.000033790 32 6 -0.000005396 0.000042007 0.000022281 33 6 0.000031000 -0.000005885 0.000012509 34 6 -0.000028955 -0.000008279 -0.000020623 35 6 -0.000010648 0.000004599 0.000005250 36 1 0.000001924 -0.000001519 -0.000006823 37 1 -0.000002867 -0.000000370 0.000004506 38 1 -0.000002506 -0.000001256 -0.000000754 39 1 0.000005524 -0.000003086 -0.000009438 40 1 0.000008337 0.000008922 -0.000003898 41 6 0.000026888 0.000032567 -0.000013874 42 6 -0.000024012 -0.000031338 0.000064941 43 6 0.000042692 0.000035867 -0.000020895 44 6 -0.000042554 -0.000026208 -0.000035140 45 6 -0.000017480 -0.000013939 0.000064843 46 6 -0.000005285 0.000017964 -0.000026893 47 1 -0.000003420 -0.000007449 0.000017565 48 1 0.000000799 0.000002844 -0.000004837 49 1 0.000004323 0.000005905 0.000006556 50 1 0.000001392 -0.000005994 0.000000271 51 1 -0.000000900 0.000005270 -0.000001832 ------------------------------------------------------------------- Cartesian Forces: Max 0.000181556 RMS 0.000033730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000122869 RMS 0.000014719 Search for a local minimum. Step number 53 out of a maximum of 306 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 49 50 51 52 53 DE= -2.38D-06 DEPred=-1.83D-06 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 7.56D-02 DXNew= 2.1562D+00 2.2670D-01 Trust test= 1.30D+00 RLast= 7.56D-02 DXMaxT set to 1.28D+00 ITU= 1 1 1 1 1 1 1 0 -1 0 1 1 1 -1 1 1 1 -1 1 -1 ITU= 1 -1 1 1 1 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00017 0.00076 0.00184 0.00394 0.00673 Eigenvalues --- 0.00821 0.01336 0.01612 0.01821 0.01905 Eigenvalues --- 0.02020 0.02040 0.02546 0.02631 0.02773 Eigenvalues --- 0.02801 0.02829 0.02845 0.02849 0.02854 Eigenvalues --- 0.02854 0.02855 0.02856 0.02856 0.02856 Eigenvalues --- 0.02857 0.02858 0.02859 0.02860 0.02860 Eigenvalues --- 0.02864 0.02870 0.02879 0.02912 0.02962 Eigenvalues --- 0.03072 0.03269 0.03828 0.04117 0.04169 Eigenvalues --- 0.04686 0.04705 0.04889 0.05003 0.05218 Eigenvalues --- 0.05405 0.05430 0.05626 0.05780 0.05987 Eigenvalues --- 0.06950 0.07087 0.07164 0.07321 0.07408 Eigenvalues --- 0.08797 0.09089 0.10430 0.11205 0.11443 Eigenvalues --- 0.12513 0.13346 0.14841 0.15491 0.15875 Eigenvalues --- 0.15983 0.15986 0.15996 0.15999 0.16001 Eigenvalues --- 0.16003 0.16008 0.16016 0.16050 0.16081 Eigenvalues --- 0.16134 0.16140 0.16265 0.18246 0.19726 Eigenvalues --- 0.19908 0.20705 0.21887 0.21987 0.22000 Eigenvalues --- 0.22013 0.22019 0.22066 0.22335 0.22825 Eigenvalues --- 0.23488 0.23897 0.25156 0.25599 0.26354 Eigenvalues --- 0.27032 0.27652 0.28234 0.29137 0.29667 Eigenvalues --- 0.30530 0.31154 0.31615 0.31960 0.31967 Eigenvalues --- 0.32004 0.32052 0.32096 0.32196 0.32257 Eigenvalues --- 0.32327 0.32379 0.32584 0.32977 0.33239 Eigenvalues --- 0.33244 0.33246 0.33249 0.33253 0.33258 Eigenvalues --- 0.33262 0.33270 0.33362 0.33685 0.33844 Eigenvalues --- 0.34084 0.35423 0.36698 0.40703 0.50455 Eigenvalues --- 0.50601 0.50672 0.51092 0.51146 0.51680 Eigenvalues --- 0.55535 0.55862 0.56135 0.56569 0.56693 Eigenvalues --- 0.56721 0.56754 0.56803 0.56829 0.56871 Eigenvalues --- 0.57089 0.57486 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-5.64395603D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.07394 0.20609 -0.08784 -0.23471 -0.04396 RFO-DIIS coefs: 0.09411 0.02377 0.00393 -0.05965 0.02432 Iteration 1 RMS(Cart)= 0.00251802 RMS(Int)= 0.00002241 Iteration 2 RMS(Cart)= 0.00000373 RMS(Int)= 0.00002229 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002229 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.56426 0.00004 0.00000 0.00007 0.00003 3.56429 R2 3.47073 0.00012 -0.00032 0.00088 0.00053 3.47125 R3 3.66969 -0.00001 0.00009 -0.00020 -0.00011 3.66958 R4 3.52627 -0.00004 -0.00017 0.00001 -0.00016 3.52611 R5 3.50825 -0.00004 -0.00014 -0.00013 -0.00027 3.50798 R6 2.88064 0.00001 0.00007 -0.00005 0.00007 2.88071 R7 2.06751 -0.00000 -0.00001 -0.00000 -0.00001 2.06750 R8 2.07242 -0.00000 0.00002 -0.00003 -0.00001 2.07242 R9 2.91621 -0.00001 0.00000 0.00005 0.00005 2.91626 R10 2.90784 0.00003 0.00017 0.00003 0.00018 2.90802 R11 2.71420 -0.00006 0.00001 -0.00028 -0.00022 2.71398 R12 2.92374 0.00000 -0.00021 0.00000 -0.00019 2.92355 R13 2.06773 0.00001 0.00004 -0.00003 0.00001 2.06774 R14 2.07599 -0.00000 0.00004 -0.00002 0.00002 2.07602 R15 2.94999 0.00000 -0.00018 0.00005 -0.00011 2.94988 R16 2.06973 0.00001 0.00003 -0.00001 0.00002 2.06975 R17 2.06887 -0.00001 0.00002 -0.00003 -0.00000 2.06887 R18 2.91444 0.00001 0.00017 0.00006 0.00023 2.91467 R19 2.06958 -0.00000 0.00003 -0.00003 -0.00000 2.06958 R20 2.06810 0.00001 0.00001 0.00001 0.00002 2.06812 R21 2.07656 0.00000 -0.00003 0.00003 -0.00000 2.07655 R22 2.06954 -0.00000 -0.00002 -0.00002 -0.00004 2.06950 R23 2.65112 -0.00002 -0.00008 0.00005 -0.00003 2.65109 R24 2.66309 0.00001 0.00005 -0.00004 0.00001 2.66310 R25 2.64477 -0.00000 0.00005 -0.00006 -0.00001 2.64476 R26 2.05046 0.00001 0.00000 0.00000 0.00001 2.05047 R27 2.63237 -0.00002 -0.00003 0.00001 -0.00002 2.63235 R28 2.05507 0.00000 0.00002 -0.00002 -0.00000 2.05507 R29 2.64006 -0.00000 0.00004 -0.00005 -0.00001 2.64005 R30 2.05405 -0.00000 0.00001 -0.00002 -0.00000 2.05405 R31 2.63483 -0.00002 -0.00002 -0.00002 -0.00004 2.63480 R32 2.05505 0.00000 0.00002 -0.00002 -0.00000 2.05505 R33 2.05720 -0.00001 -0.00001 -0.00000 -0.00001 2.05718 R34 2.65716 0.00003 -0.00004 0.00007 0.00004 2.65720 R35 2.65623 -0.00001 0.00000 -0.00001 -0.00000 2.65622 R36 2.63725 -0.00003 0.00003 -0.00006 -0.00003 2.63722 R37 2.04630 0.00000 -0.00001 0.00001 -0.00000 2.04630 R38 2.63589 0.00001 -0.00001 -0.00001 -0.00002 2.63588 R39 2.05394 0.00000 0.00001 -0.00002 -0.00001 2.05394 R40 2.63561 -0.00003 0.00002 -0.00005 -0.00003 2.63558 R41 2.05415 0.00000 0.00001 -0.00000 0.00001 2.05415 R42 2.63685 0.00001 0.00002 -0.00002 0.00000 2.63685 R43 2.05402 -0.00000 0.00001 -0.00002 -0.00001 2.05402 R44 2.04456 -0.00000 -0.00001 -0.00002 -0.00004 2.04452 R45 2.65122 -0.00003 -0.00001 -0.00008 -0.00009 2.65113 R46 2.64617 -0.00003 -0.00013 0.00004 -0.00009 2.64608 R47 2.63573 0.00003 0.00006 0.00000 0.00007 2.63579 R48 2.05170 -0.00000 -0.00001 0.00001 0.00000 2.05170 R49 2.63846 -0.00003 -0.00002 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0.00334 -0.00019 0.00316 1.55586 D96 -2.69028 -0.00000 0.00350 -0.00026 0.00325 -2.68703 D97 -0.58171 -0.00000 0.00325 -0.00019 0.00306 -0.57864 D98 -2.95409 -0.00001 -0.00046 -0.00004 -0.00050 -2.95459 D99 0.18552 -0.00001 -0.00035 -0.00013 -0.00048 0.18504 D100 -0.02007 0.00000 0.00027 -0.00007 0.00020 -0.01986 D101 3.11954 0.00000 0.00038 -0.00016 0.00022 3.11977 D102 2.97274 -0.00000 0.00044 -0.00002 0.00042 2.97316 D103 -0.18756 0.00000 0.00033 0.00004 0.00036 -0.18720 D104 0.02729 -0.00000 -0.00030 0.00006 -0.00025 0.02705 D105 -3.13301 0.00000 -0.00041 0.00011 -0.00030 -3.13331 D106 0.00269 0.00000 -0.00004 0.00001 -0.00003 0.00266 D107 -3.13911 0.00000 -0.00002 0.00006 0.00004 -3.13907 D108 -3.13695 -0.00000 -0.00015 0.00010 -0.00005 -3.13700 D109 0.00443 0.00000 -0.00013 0.00015 0.00002 0.00445 D110 0.00852 -0.00000 -0.00016 0.00005 -0.00011 0.00841 D111 -3.13815 -0.00000 -0.00019 0.00003 -0.00015 -3.13831 D112 -3.13287 -0.00000 -0.00019 0.00001 -0.00018 -3.13304 D113 0.00365 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3.14079 0.00000 0.00012 0.00004 0.00016 3.14095 D132 -3.13904 -0.00000 0.00002 0.00016 0.00018 -3.13885 D133 0.00128 0.00000 0.00006 0.00018 0.00024 0.00152 D134 -0.01369 -0.00000 -0.00001 -0.00003 -0.00004 -0.01373 D135 3.13576 -0.00000 0.00006 -0.00009 -0.00004 3.13572 D136 3.12919 -0.00001 -0.00006 -0.00004 -0.00010 3.12909 D137 -0.00454 -0.00000 0.00001 -0.00011 -0.00010 -0.00464 D138 0.00683 -0.00000 -0.00007 -0.00002 -0.00009 0.00674 D139 -3.12630 -0.00000 -0.00002 -0.00010 -0.00012 -3.12643 D140 3.14055 -0.00000 -0.00014 0.00004 -0.00009 3.14046 D141 0.00743 -0.00000 -0.00009 -0.00004 -0.00013 0.00730 D142 0.01340 0.00000 0.00009 0.00007 0.00016 0.01357 D143 -3.10280 0.00000 0.00014 0.00006 0.00019 -3.10261 D144 -3.13659 0.00001 0.00004 0.00015 0.00020 -3.13639 D145 0.03039 0.00000 0.00010 0.00014 0.00023 0.03062 D146 -3.12086 -0.00000 -0.00029 -0.00037 -0.00066 -3.12152 D147 0.01315 -0.00000 -0.00047 -0.00025 -0.00072 0.01242 D148 0.00293 0.00000 0.00003 -0.00002 0.00001 0.00294 D149 3.13694 0.00000 -0.00015 0.00010 -0.00005 3.13689 D150 -3.13818 0.00000 0.00031 0.00042 0.00073 -3.13745 D151 0.02920 0.00000 0.00021 0.00042 0.00063 0.02983 D152 0.02155 0.00000 -0.00001 0.00005 0.00004 0.02160 D153 -3.09425 -0.00000 -0.00011 0.00005 -0.00006 -3.09431 D154 -0.02150 -0.00000 -0.00003 -0.00001 -0.00004 -0.02154 D155 3.12288 -0.00000 -0.00009 0.00003 -0.00007 3.12281 D156 3.12762 -0.00000 0.00015 -0.00013 0.00002 3.12764 D157 -0.01118 -0.00000 0.00009 -0.00010 -0.00000 -0.01119 D158 0.01554 0.00000 0.00001 0.00002 0.00003 0.01557 D159 -3.13334 0.00000 -0.00011 0.00018 0.00006 -3.13328 D160 -3.12885 0.00000 0.00007 -0.00002 0.00005 -3.12880 D161 0.00545 0.00000 -0.00005 0.00014 0.00008 0.00553 D162 0.00882 0.00000 0.00001 0.00002 0.00003 0.00885 D163 3.13307 0.00000 -0.00007 0.00006 -0.00000 3.13306 D164 -3.12547 0.00000 0.00013 -0.00014 -0.00001 -3.12548 D165 -0.00123 -0.00000 0.00006 -0.00010 -0.00004 -0.00126 D166 -0.02761 -0.00000 -0.00001 -0.00005 -0.00006 -0.02767 D167 3.08814 -0.00000 0.00009 -0.00005 0.00004 3.08819 D168 3.13123 -0.00000 0.00007 -0.00010 -0.00003 3.13120 D169 -0.03620 -0.00000 0.00017 -0.00010 0.00007 -0.03612 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.016113 0.001800 NO RMS Displacement 0.002518 0.001200 NO Predicted change in Energy=-2.589606D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C24H25OP Framework group C1[X(C24H25OP)] Deg. of freedom 147 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 0.003294 0.037280 -0.199697 2 6 0 -0.851162 0.073433 -1.880804 3 6 0 -2.224488 0.201635 -1.231682 4 6 0 -3.180557 -1.001087 -1.376324 5 6 0 -4.537342 -0.485930 -0.840425 6 6 0 -4.476459 1.068560 -0.969281 7 6 0 -3.131815 1.367199 -1.663311 8 1 0 -3.248715 1.345489 -2.755725 9 1 0 -2.712375 2.342823 -1.395833 10 1 0 -5.327992 1.477039 -1.523753 11 1 0 -4.485654 1.526476 0.024674 12 1 0 -5.377282 -0.914392 -1.397670 13 1 0 -4.672279 -0.773735 0.207213 14 1 0 -2.812611 -1.887748 -0.851232 15 1 0 -3.265686 -1.261109 -2.440289 16 8 0 -1.773406 0.376392 0.120573 17 1 0 -0.657411 -0.807292 -2.500304 18 1 0 -0.520698 0.957559 -2.439207 19 6 0 1.732998 -0.181982 -1.054602 20 6 0 2.676005 0.849258 -1.178687 21 6 0 3.808878 0.712528 -1.989016 22 6 0 4.027428 -0.463861 -2.702276 23 6 0 3.096506 -1.501138 -2.606392 24 6 0 1.966523 -1.352929 -1.803164 25 1 0 1.259235 -2.178537 -1.746609 26 1 0 3.249357 -2.425148 -3.159085 27 1 0 4.908443 -0.572442 -3.329570 28 1 0 4.519718 1.532567 -2.058957 29 1 0 2.535826 1.781207 -0.640936 30 6 0 0.041358 -1.484760 0.879036 31 6 0 1.234758 -2.177085 1.150484 32 6 0 1.252136 -3.260142 2.030408 33 6 0 0.078087 -3.676210 2.658175 34 6 0 -1.110326 -2.989374 2.411001 35 6 0 -1.128373 -1.900996 1.537993 36 1 0 -2.039879 -1.342729 1.370558 37 1 0 -2.029724 -3.294008 2.904299 38 1 0 0.091612 -4.523336 3.339194 39 1 0 2.188377 -3.777957 2.221888 40 1 0 2.160688 -1.877751 0.675484 41 6 0 0.469838 1.500843 0.842574 42 6 0 1.520479 1.390596 1.765712 43 6 0 1.872213 2.470184 2.575801 44 6 0 1.194910 3.685266 2.456756 45 6 0 0.153262 3.806705 1.536815 46 6 0 -0.217596 2.716962 0.746766 47 1 0 -1.059197 2.804053 0.070538 48 1 0 -0.385173 4.746131 1.442460 49 1 0 1.473546 4.529311 3.082246 50 1 0 2.677357 2.361167 3.297669 51 1 0 2.064787 0.455975 1.860483 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2134981 0.1732160 0.1566059 Standard basis: 6-31G(d) (6D, 7F) There are 444 symmetry adapted cartesian basis functions of A symmetry. There are 444 symmetry adapted basis functions of A symmetry. 444 basis functions, 852 primitive gaussians, 444 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2522.4812042843 Hartrees. NAtoms= 51 NActive= 51 NUniq= 51 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= 444 RedAO= T EigKep= 4.78D-04 NBF= 444 NBsUse= 444 1.00D-06 EigRej= -1.00D+00 NBFU= 444 Initial guess from the checkpoint file: "/scratch/webmo-5066/610391/Gau-1195.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000383 -0.000150 0.000153 Ang= -0.05 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) = -1346.14332326 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0083 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 -0.000132008 0.000019220 -0.000130086 2 6 0.000037958 0.000008154 0.000046956 3 6 -0.000022659 -0.000021386 -0.000049840 4 6 0.000017737 0.000018485 -0.000011236 5 6 -0.000022583 -0.000028530 0.000016590 6 6 -0.000003525 0.000033664 -0.000005550 7 6 0.000011402 0.000001703 0.000016483 8 1 0.000003239 0.000000967 -0.000000779 9 1 0.000008748 -0.000002073 0.000000286 10 1 0.000005451 -0.000000012 -0.000007826 11 1 -0.000003675 0.000003390 -0.000002837 12 1 -0.000002932 -0.000012401 -0.000000775 13 1 0.000004139 0.000003580 0.000004105 14 1 -0.000009756 -0.000007483 -0.000000424 15 1 -0.000001057 0.000002068 -0.000005890 16 8 0.000088109 -0.000021979 0.000069712 17 1 -0.000002980 -0.000021917 -0.000008061 18 1 0.000000075 -0.000003408 -0.000001251 19 6 -0.000001253 0.000021996 0.000027901 20 6 0.000013642 -0.000024176 -0.000006430 21 6 -0.000017106 0.000000847 0.000007502 22 6 0.000004007 0.000009143 -0.000012265 23 6 0.000011080 -0.000009536 0.000000982 24 6 -0.000020991 0.000003902 -0.000002447 25 1 0.000001210 0.000003654 0.000002214 26 1 0.000000053 -0.000002774 0.000000485 27 1 0.000000035 0.000001581 0.000002482 28 1 0.000002219 -0.000001087 -0.000005727 29 1 0.000001701 0.000009430 0.000002631 30 6 0.000047623 0.000014582 0.000033495 31 6 -0.000039545 -0.000030088 -0.000024113 32 6 -0.000004605 0.000038257 0.000012330 33 6 0.000026321 -0.000014943 0.000009464 34 6 -0.000019361 -0.000011506 -0.000013918 35 6 -0.000010880 0.000015534 0.000001380 36 1 0.000013599 0.000001541 0.000004986 37 1 0.000003769 0.000000905 0.000001692 38 1 -0.000002273 -0.000000258 0.000001267 39 1 0.000001187 -0.000000182 -0.000005500 40 1 0.000007408 0.000000796 -0.000012006 41 6 0.000005029 -0.000003898 0.000000373 42 6 -0.000006351 -0.000023307 0.000040541 43 6 0.000027664 0.000023895 -0.000015011 44 6 -0.000027657 -0.000015096 -0.000023412 45 6 -0.000006616 -0.000007443 0.000040902 46 6 0.000017506 0.000015658 -0.000006926 47 1 -0.000006187 0.000001486 0.000006061 48 1 0.000001584 0.000002301 -0.000003458 49 1 0.000003637 0.000003726 0.000002881 50 1 0.000001169 -0.000003225 -0.000000709 51 1 -0.000003298 0.000006244 0.000002776 ------------------------------------------------------------------- Cartesian Forces: Max 0.000132008 RMS 0.000023212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000082804 RMS 0.000009289 Search for a local minimum. Step number 54 out of a maximum of 306 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 49 50 51 52 53 54 DE= -2.55D-07 DEPred=-2.59D-07 R= 9.83D-01 Trust test= 9.83D-01 RLast= 2.03D-02 DXMaxT set to 1.28D+00 ITU= 0 1 1 1 1 1 1 1 0 -1 0 1 1 1 -1 1 1 1 -1 1 ITU= -1 1 -1 1 1 1 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00015 0.00073 0.00183 0.00319 0.00657 Eigenvalues --- 0.00822 0.01337 0.01609 0.01789 0.01911 Eigenvalues --- 0.01996 0.02051 0.02499 0.02628 0.02759 Eigenvalues --- 0.02794 0.02815 0.02843 0.02848 0.02852 Eigenvalues --- 0.02854 0.02855 0.02856 0.02856 0.02856 Eigenvalues --- 0.02857 0.02857 0.02858 0.02859 0.02860 Eigenvalues --- 0.02864 0.02871 0.02879 0.02906 0.02964 Eigenvalues --- 0.03077 0.03261 0.03728 0.04125 0.04171 Eigenvalues --- 0.04600 0.04716 0.04878 0.04965 0.05184 Eigenvalues --- 0.05411 0.05439 0.05610 0.05809 0.05987 Eigenvalues --- 0.06965 0.07088 0.07213 0.07329 0.07419 Eigenvalues --- 0.08808 0.09092 0.10361 0.11208 0.11485 Eigenvalues --- 0.11902 0.13250 0.14832 0.15421 0.15883 Eigenvalues --- 0.15951 0.15990 0.15998 0.15999 0.16000 Eigenvalues --- 0.16003 0.16011 0.16016 0.16041 0.16080 Eigenvalues --- 0.16119 0.16135 0.16272 0.18331 0.19402 Eigenvalues --- 0.19919 0.20399 0.21616 0.21981 0.21992 Eigenvalues --- 0.22016 0.22020 0.22066 0.22272 0.22479 Eigenvalues --- 0.23331 0.23701 0.24936 0.25837 0.26413 Eigenvalues --- 0.27284 0.27654 0.28060 0.29207 0.29999 Eigenvalues --- 0.30198 0.30560 0.31382 0.31955 0.31961 Eigenvalues --- 0.31997 0.32035 0.32100 0.32185 0.32226 Eigenvalues --- 0.32351 0.32377 0.32597 0.33016 0.33239 Eigenvalues --- 0.33244 0.33246 0.33249 0.33253 0.33258 Eigenvalues --- 0.33262 0.33270 0.33362 0.33752 0.33858 Eigenvalues --- 0.34128 0.34526 0.36506 0.41947 0.50399 Eigenvalues --- 0.50573 0.50734 0.50961 0.51136 0.51570 Eigenvalues --- 0.55276 0.55886 0.56130 0.56354 0.56667 Eigenvalues --- 0.56730 0.56755 0.56779 0.56819 0.56851 Eigenvalues --- 0.57109 0.57172 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-4.52695679D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.19483 -1.55121 0.56163 0.16604 -0.64349 RFO-DIIS coefs: 0.32648 -0.00124 -0.05305 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00240723 RMS(Int)= 0.00001792 Iteration 2 RMS(Cart)= 0.00000335 RMS(Int)= 0.00001781 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001781 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.56429 0.00002 0.00013 0.00001 0.00010 3.56439 R2 3.47125 0.00008 0.00099 -0.00004 0.00092 3.47217 R3 3.66958 0.00001 -0.00018 0.00015 -0.00003 3.66955 R4 3.52611 -0.00002 -0.00008 -0.00026 -0.00033 3.52577 R5 3.50798 -0.00003 -0.00012 -0.00028 -0.00040 3.50758 R6 2.88071 0.00000 0.00009 -0.00009 0.00005 2.88076 R7 2.06750 0.00000 -0.00002 0.00003 0.00001 2.06751 R8 2.07242 -0.00000 -0.00001 -0.00001 -0.00002 2.07240 R9 2.91626 -0.00001 0.00003 0.00003 0.00006 2.91632 R10 2.90802 0.00002 0.00026 -0.00004 0.00021 2.90823 R11 2.71398 -0.00003 -0.00042 0.00005 -0.00031 2.71367 R12 2.92355 -0.00000 -0.00008 -0.00007 -0.00013 2.92341 R13 2.06774 0.00001 0.00004 -0.00000 0.00003 2.06777 R14 2.07602 -0.00000 0.00007 -0.00007 0.00001 2.07602 R15 2.94988 0.00003 -0.00016 0.00013 -0.00001 2.94987 R16 2.06975 0.00000 0.00004 -0.00002 0.00002 2.06977 R17 2.06887 -0.00000 0.00002 -0.00003 -0.00001 2.06886 R18 2.91467 -0.00002 0.00012 -0.00010 0.00002 2.91469 R19 2.06958 -0.00000 0.00001 -0.00001 0.00000 2.06958 R20 2.06812 0.00000 0.00002 -0.00001 0.00001 2.06813 R21 2.07655 -0.00000 0.00002 -0.00002 -0.00001 2.07655 R22 2.06950 0.00000 -0.00004 0.00003 -0.00000 2.06950 R23 2.65109 -0.00001 -0.00005 0.00003 -0.00001 2.65107 R24 2.66310 0.00001 0.00003 -0.00000 0.00003 2.66313 R25 2.64476 0.00001 -0.00002 0.00004 0.00002 2.64478 R26 2.05047 0.00000 0.00001 -0.00003 -0.00002 2.05045 R27 2.63235 -0.00001 -0.00004 0.00002 -0.00002 2.63233 R28 2.05507 0.00000 0.00000 -0.00000 0.00000 2.05507 R29 2.64005 0.00001 -0.00002 0.00004 0.00002 2.64006 R30 2.05405 0.00000 -0.00000 -0.00000 -0.00000 2.05405 R31 2.63480 -0.00001 -0.00003 -0.00001 -0.00004 2.63476 R32 2.05505 0.00000 0.00001 -0.00001 0.00000 2.05505 R33 2.05718 -0.00000 -0.00004 0.00004 0.00000 2.05719 R34 2.65720 0.00003 0.00003 0.00006 0.00009 2.65729 R35 2.65622 -0.00001 0.00002 -0.00004 -0.00002 2.65620 R36 2.63722 -0.00002 -0.00004 -0.00002 -0.00006 2.63716 R37 2.04630 -0.00000 -0.00005 0.00006 0.00001 2.04631 R38 2.63588 0.00002 -0.00005 0.00009 0.00005 2.63592 R39 2.05394 0.00000 0.00000 -0.00000 -0.00000 2.05393 R40 2.63558 -0.00001 -0.00005 0.00002 -0.00002 2.63556 R41 2.05415 0.00000 0.00002 -0.00002 0.00000 2.05415 R42 2.63685 0.00001 0.00004 -0.00003 0.00001 2.63687 R43 2.05402 0.00000 -0.00001 0.00000 -0.00000 2.05402 R44 2.04452 0.00001 -0.00008 0.00011 0.00003 2.04455 R45 2.65113 -0.00002 -0.00005 -0.00006 -0.00011 2.65102 R46 2.64608 0.00000 -0.00015 0.00012 -0.00003 2.64605 R47 2.63579 0.00002 0.00007 0.00003 0.00011 2.63590 R48 2.05170 -0.00000 -0.00002 0.00004 0.00002 2.05172 R49 2.63841 -0.00002 -0.00005 -0.00002 -0.00008 2.63833 R50 2.05384 0.00000 0.00000 -0.00000 0.00000 2.05384 R51 2.63620 0.00002 0.00004 0.00006 0.00010 2.63630 R52 2.05389 0.00000 -0.00001 0.00000 -0.00000 2.05388 R53 2.63835 -0.00002 -0.00009 0.00000 -0.00009 2.63826 R54 2.05393 0.00000 0.00001 -0.00001 -0.00000 2.05393 R55 2.04681 0.00000 0.00009 -0.00004 0.00005 2.04686 A1 1.28042 -0.00002 -0.00018 -0.00002 -0.00015 1.28028 A2 1.58409 0.00001 0.00005 0.00029 0.00041 1.58450 A3 2.14141 -0.00002 0.00049 -0.00018 0.00032 2.14173 A4 2.21326 -0.00001 -0.00112 -0.00003 -0.00117 2.21209 A5 2.85479 -0.00001 0.00019 0.00027 0.00037 2.85517 A6 1.64037 -0.00001 0.00001 -0.00042 -0.00037 1.64000 A7 1.57044 0.00000 0.00024 -0.00042 -0.00016 1.57028 A8 1.71555 0.00001 -0.00033 0.00022 -0.00009 1.71546 A9 1.68338 -0.00000 -0.00016 0.00030 0.00006 1.68344 A10 1.88955 0.00002 0.00073 -0.00004 0.00071 1.89026 A11 1.60100 0.00001 0.00004 0.00006 0.00006 1.60106 A12 1.99218 -0.00001 -0.00040 0.00028 -0.00012 1.99206 A13 1.91004 0.00000 0.00024 -0.00036 -0.00009 1.90994 A14 2.05822 -0.00000 -0.00037 0.00023 -0.00011 2.05811 A15 2.00478 -0.00000 0.00055 -0.00039 0.00015 2.00492 A16 1.88315 0.00001 -0.00003 0.00013 0.00009 1.88324 A17 2.04056 -0.00001 -0.00022 -0.00010 -0.00033 2.04023 A18 2.06626 0.00000 -0.00013 0.00013 -0.00002 2.06623 A19 1.69936 0.00002 0.00021 -0.00002 0.00020 1.69957 A20 1.77086 0.00001 -0.00011 0.00010 0.00001 1.77087 A21 1.95807 -0.00001 0.00003 0.00008 0.00012 1.95819 A22 1.93598 -0.00001 0.00028 -0.00022 0.00004 1.93602 A23 1.82486 0.00001 0.00019 -0.00019 0.00007 1.82494 A24 1.95868 -0.00000 -0.00025 0.00026 -0.00002 1.95866 A25 1.89996 -0.00000 0.00008 -0.00004 0.00003 1.89998 A26 1.98068 -0.00000 -0.00021 0.00020 -0.00004 1.98065 A27 1.92446 0.00000 0.00018 -0.00024 -0.00007 1.92439 A28 1.87447 -0.00000 0.00003 -0.00001 0.00003 1.87450 A29 1.84294 -0.00001 -0.00014 0.00003 -0.00002 1.84292 A30 1.94556 0.00001 0.00020 -0.00011 0.00007 1.94564 A31 1.93054 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D149 3.13689 0.00000 -0.00019 0.00023 0.00004 3.13692 D150 -3.13745 -0.00000 0.00070 -0.00007 0.00063 -3.13682 D151 0.02983 -0.00000 0.00080 -0.00028 0.00053 0.03035 D152 0.02160 -0.00000 0.00016 -0.00011 0.00005 0.02164 D153 -3.09431 -0.00000 0.00027 -0.00032 -0.00006 -3.09437 D154 -0.02154 -0.00000 -0.00006 0.00003 -0.00003 -0.02158 D155 3.12281 -0.00000 -0.00010 0.00002 -0.00008 3.12273 D156 3.12764 -0.00000 0.00005 -0.00012 -0.00007 3.12757 D157 -0.01119 -0.00000 0.00001 -0.00013 -0.00012 -0.01131 D158 0.01557 -0.00000 0.00011 -0.00009 0.00002 0.01559 D159 -3.13328 0.00000 0.00007 0.00001 0.00007 -3.13321 D160 -3.12880 0.00000 0.00016 -0.00009 0.00007 -3.12874 D161 0.00553 0.00000 0.00011 0.00001 0.00012 0.00565 D162 0.00885 0.00000 -0.00003 0.00005 0.00003 0.00888 D163 3.13306 0.00000 -0.00013 0.00014 0.00002 3.13308 D164 -3.12548 0.00000 0.00002 -0.00005 -0.00003 -3.12550 D165 -0.00126 0.00000 -0.00008 0.00004 -0.00004 -0.00131 D166 -0.02767 -0.00000 -0.00011 0.00005 -0.00006 -0.02774 D167 3.08819 0.00000 -0.00022 0.00026 0.00004 3.08823 D168 3.13120 -0.00000 -0.00001 -0.00004 -0.00005 3.13116 D169 -0.03612 0.00000 -0.00012 0.00018 0.00006 -0.03607 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.015714 0.001800 NO RMS Displacement 0.002407 0.001200 NO Predicted change in Energy=-1.912909D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C24H25OP Framework group C1[X(C24H25OP)] Deg. of freedom 147 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 0.003443 0.037338 -0.199347 2 6 0 -0.851681 0.075907 -1.880122 3 6 0 -2.224817 0.203229 -1.230364 4 6 0 -3.180619 -0.999547 -1.376647 5 6 0 -4.537503 -0.485579 -0.840064 6 6 0 -4.477523 1.069026 -0.967862 7 6 0 -3.132471 1.369260 -1.660431 8 1 0 -3.248625 1.349535 -2.752959 9 1 0 -2.713604 2.344547 -1.390845 10 1 0 -5.328836 1.477230 -1.522876 11 1 0 -4.488073 1.526311 0.026377 12 1 0 -5.377401 -0.914198 -1.397274 13 1 0 -4.671754 -0.774114 0.207455 14 1 0 -2.812435 -1.886843 -0.852759 15 1 0 -3.265749 -1.258131 -2.440965 16 8 0 -1.773617 0.376278 0.121894 17 1 0 -0.658217 -0.804055 -2.500802 18 1 0 -0.521219 0.960747 -2.437378 19 6 0 1.733031 -0.181843 -1.054465 20 6 0 2.677300 0.848521 -1.176116 21 6 0 3.810591 0.711861 -1.985891 22 6 0 4.028324 -0.463556 -2.700978 23 6 0 3.096215 -1.499988 -2.607398 24 6 0 1.965897 -1.351894 -1.804658 25 1 0 1.257783 -2.176908 -1.749747 26 1 0 3.248434 -2.423286 -3.161455 27 1 0 4.909576 -0.572014 -3.327959 28 1 0 4.522427 1.531202 -2.053867 29 1 0 2.537843 1.779765 -0.636976 30 6 0 0.041167 -1.485443 0.878045 31 6 0 1.234588 -2.177982 1.149105 32 6 0 1.251761 -3.262000 2.027798 33 6 0 0.077482 -3.678909 2.654632 34 6 0 -1.110897 -2.991889 2.407878 35 6 0 -1.128738 -1.902453 1.536177 36 1 0 -2.040204 -1.343968 1.369144 37 1 0 -2.030461 -3.297245 2.900418 38 1 0 0.090829 -4.526857 3.334630 39 1 0 2.187991 -3.779876 2.219157 40 1 0 2.160625 -1.877954 0.674733 41 6 0 0.469972 1.500592 0.842990 42 6 0 1.518043 1.389116 1.768808 43 6 0 1.870014 2.468979 2.578525 44 6 0 1.195587 3.685300 2.456304 45 6 0 0.156468 3.807860 1.533574 46 6 0 -0.214722 2.717981 0.743953 47 1 0 -1.054431 2.806046 0.065460 48 1 0 -0.379678 4.748347 1.436793 49 1 0 1.474418 4.529563 3.081409 50 1 0 2.673071 2.359102 3.302584 51 1 0 2.060162 0.453461 1.866002 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2135213 0.1732556 0.1565511 Standard basis: 6-31G(d) (6D, 7F) There are 444 symmetry adapted cartesian basis functions of A symmetry. There are 444 symmetry adapted basis functions of A symmetry. 444 basis functions, 852 primitive gaussians, 444 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2522.4745626442 Hartrees. NAtoms= 51 NActive= 51 NUniq= 51 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= 444 RedAO= T EigKep= 4.77D-04 NBF= 444 NBsUse= 444 1.00D-06 EigRej= -1.00D+00 NBFU= 444 Initial guess from the checkpoint file: "/scratch/webmo-5066/610391/Gau-1195.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000247 0.000039 0.000096 Ang= -0.03 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) = -1346.14332339 A.U. after 8 cycles NFock= 8 Conv=0.51D-08 -V/T= 2.0083 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 -0.000058592 0.000038145 -0.000022001 2 6 0.000015662 -0.000011953 -0.000012119 3 6 0.000014879 -0.000005274 -0.000007372 4 6 0.000008972 0.000017958 0.000003303 5 6 -0.000026292 -0.000020233 0.000006472 6 6 0.000017036 0.000022978 -0.000026822 7 6 -0.000035388 0.000001804 0.000037450 8 1 0.000005514 0.000001334 0.000002587 9 1 0.000004378 -0.000005347 0.000005552 10 1 0.000004428 0.000004710 -0.000008028 11 1 -0.000002224 -0.000000621 0.000002463 12 1 -0.000001218 -0.000014012 -0.000011114 13 1 0.000013436 -0.000004741 0.000008576 14 1 -0.000009177 0.000001268 0.000006551 15 1 -0.000007167 0.000005286 -0.000006410 16 8 0.000049047 -0.000000787 0.000026900 17 1 -0.000002205 -0.000008281 -0.000004740 18 1 0.000001260 0.000002379 0.000002965 19 6 -0.000004026 0.000012853 0.000013778 20 6 0.000010855 -0.000015379 0.000000124 21 6 -0.000012562 0.000000099 0.000000266 22 6 0.000006792 0.000008869 -0.000002526 23 6 -0.000000372 -0.000008259 0.000000681 24 6 0.000008053 -0.000007011 0.000000886 25 1 0.000002359 0.000003069 0.000003885 26 1 -0.000001018 0.000000402 0.000000153 27 1 -0.000002413 -0.000001696 -0.000002385 28 1 0.000001067 0.000001335 -0.000000406 29 1 0.000006903 0.000000732 -0.000000320 30 6 0.000005831 -0.000010527 -0.000001496 31 6 -0.000015619 -0.000009702 -0.000003138 32 6 0.000004154 0.000015333 0.000001011 33 6 0.000013593 -0.000012889 0.000002645 34 6 -0.000019905 -0.000006174 -0.000007405 35 6 -0.000003301 -0.000002973 0.000000800 36 1 -0.000004346 0.000000448 -0.000002705 37 1 0.000005494 0.000000822 -0.000003841 38 1 -0.000002787 -0.000000341 -0.000000338 39 1 -0.000002813 -0.000000577 -0.000000007 40 1 0.000004960 -0.000004794 -0.000008611 41 6 -0.000020407 -0.000016698 -0.000000504 42 6 0.000011173 0.000001100 0.000004203 43 6 0.000006009 0.000003568 -0.000001480 44 6 -0.000006241 -0.000000679 -0.000001775 45 6 -0.000002834 -0.000002325 0.000006379 46 6 0.000019998 0.000006941 -0.000002460 47 1 -0.000007531 0.000011703 -0.000003801 48 1 0.000001953 0.000000361 0.000001144 49 1 0.000001698 -0.000000325 -0.000000818 50 1 0.000001144 0.000001297 -0.000001195 51 1 0.000001787 0.000006806 0.000005041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058592 RMS 0.000011756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048690 RMS 0.000006527 Search for a local minimum. Step number 55 out of a maximum of 306 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 49 50 51 52 53 54 55 DE= -1.32D-07 DEPred=-1.91D-07 R= 6.89D-01 Trust test= 6.89D-01 RLast= 1.42D-02 DXMaxT set to 1.28D+00 ITU= 0 0 1 1 1 1 1 1 1 0 -1 0 1 1 1 -1 1 1 1 -1 ITU= 1 -1 1 -1 1 1 1 -1 1 -1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00014 0.00062 0.00184 0.00320 0.00603 Eigenvalues --- 0.00827 0.01326 0.01613 0.01781 0.01907 Eigenvalues --- 0.01992 0.02048 0.02526 0.02620 0.02747 Eigenvalues --- 0.02798 0.02829 0.02843 0.02848 0.02851 Eigenvalues --- 0.02854 0.02855 0.02856 0.02856 0.02856 Eigenvalues --- 0.02857 0.02857 0.02858 0.02860 0.02860 Eigenvalues --- 0.02864 0.02872 0.02880 0.02904 0.02968 Eigenvalues --- 0.03073 0.03244 0.03642 0.04123 0.04198 Eigenvalues --- 0.04479 0.04718 0.04894 0.04956 0.05166 Eigenvalues --- 0.05397 0.05427 0.05665 0.05808 0.06049 Eigenvalues --- 0.06971 0.07086 0.07213 0.07361 0.07416 Eigenvalues --- 0.08809 0.09117 0.10139 0.11215 0.11493 Eigenvalues --- 0.11792 0.13496 0.14860 0.15505 0.15858 Eigenvalues --- 0.15949 0.15992 0.15998 0.15999 0.16001 Eigenvalues --- 0.16002 0.16012 0.16016 0.16034 0.16070 Eigenvalues --- 0.16121 0.16135 0.16293 0.18278 0.19200 Eigenvalues --- 0.19925 0.20246 0.21684 0.21981 0.21991 Eigenvalues --- 0.22018 0.22024 0.22068 0.22218 0.22473 Eigenvalues --- 0.23429 0.23777 0.25381 0.26058 0.26416 Eigenvalues --- 0.27387 0.27660 0.28071 0.29208 0.29794 Eigenvalues --- 0.30186 0.30621 0.31405 0.31959 0.31972 Eigenvalues --- 0.31998 0.32055 0.32101 0.32189 0.32228 Eigenvalues --- 0.32356 0.32395 0.32603 0.33008 0.33239 Eigenvalues --- 0.33244 0.33246 0.33249 0.33253 0.33258 Eigenvalues --- 0.33263 0.33270 0.33363 0.33788 0.33859 Eigenvalues --- 0.34121 0.34554 0.36516 0.41823 0.50419 Eigenvalues --- 0.50568 0.50741 0.51011 0.51189 0.51678 Eigenvalues --- 0.54846 0.55870 0.56129 0.56319 0.56665 Eigenvalues --- 0.56713 0.56760 0.56799 0.56825 0.56853 Eigenvalues --- 0.57110 0.57279 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-2.62141165D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.80780 1.01219 -0.83451 -0.07282 0.08733 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00167779 RMS(Int)= 0.00000225 Iteration 2 RMS(Cart)= 0.00000161 RMS(Int)= 0.00000204 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000204 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.56439 -0.00000 0.00015 0.00001 0.00016 3.56455 R2 3.47217 0.00005 0.00026 0.00007 0.00033 3.47250 R3 3.66955 -0.00002 -0.00010 0.00000 -0.00010 3.66944 R4 3.52577 0.00004 -0.00008 -0.00002 -0.00010 3.52568 R5 3.50758 0.00000 -0.00006 0.00004 -0.00002 3.50756 R6 2.88076 -0.00001 -0.00001 0.00000 -0.00001 2.88075 R7 2.06751 0.00000 -0.00001 0.00001 -0.00000 2.06751 R8 2.07240 0.00000 -0.00001 0.00001 0.00001 2.07241 R9 2.91632 -0.00001 0.00011 -0.00015 -0.00004 2.91628 R10 2.90823 -0.00001 0.00009 0.00001 0.00009 2.90832 R11 2.71367 0.00000 -0.00016 0.00002 -0.00013 2.71354 R12 2.92341 0.00001 -0.00001 0.00002 0.00002 2.92343 R13 2.06777 0.00000 -0.00001 0.00003 0.00001 2.06779 R14 2.07602 -0.00000 -0.00000 0.00001 0.00001 2.07603 R15 2.94987 0.00003 -0.00017 0.00021 0.00004 2.94991 R16 2.06977 -0.00001 0.00002 -0.00001 0.00000 2.06977 R17 2.06886 0.00000 0.00000 0.00000 0.00000 2.06886 R18 2.91469 -0.00000 0.00007 -0.00009 -0.00003 2.91466 R19 2.06958 -0.00000 -0.00000 0.00000 -0.00000 2.06958 R20 2.06813 -0.00000 0.00002 -0.00002 0.00000 2.06814 R21 2.07655 0.00000 0.00001 -0.00001 0.00001 2.07655 R22 2.06950 -0.00000 -0.00002 0.00002 -0.00000 2.06950 R23 2.65107 -0.00001 -0.00002 0.00002 -0.00000 2.65107 R24 2.66313 -0.00001 0.00000 0.00001 0.00002 2.66315 R25 2.64478 0.00001 -0.00001 0.00002 0.00000 2.64478 R26 2.05045 0.00001 0.00001 -0.00002 -0.00001 2.05044 R27 2.63233 -0.00000 -0.00001 0.00000 -0.00001 2.63232 R28 2.05507 0.00000 -0.00000 0.00001 0.00001 2.05508 R29 2.64006 0.00001 -0.00001 0.00001 0.00000 2.64006 R30 2.05405 0.00000 -0.00000 0.00001 0.00000 2.05405 R31 2.63476 0.00000 -0.00002 0.00001 -0.00001 2.63475 R32 2.05505 0.00000 -0.00000 0.00001 0.00001 2.05506 R33 2.05719 -0.00000 -0.00002 -0.00000 -0.00002 2.05717 R34 2.65729 0.00002 0.00002 0.00001 0.00003 2.65732 R35 2.65620 0.00000 -0.00000 0.00001 0.00001 2.65621 R36 2.63716 -0.00001 -0.00002 -0.00000 -0.00002 2.63714 R37 2.04631 -0.00000 -0.00001 0.00000 -0.00000 2.04631 R38 2.63592 0.00001 -0.00002 0.00003 0.00001 2.63594 R39 2.05393 0.00000 -0.00000 0.00001 0.00001 2.05394 R40 2.63556 -0.00001 -0.00002 0.00001 -0.00001 2.63555 R41 2.05415 0.00000 0.00000 0.00000 0.00001 2.05416 R42 2.63687 0.00001 0.00000 0.00002 0.00002 2.63688 R43 2.05402 0.00000 -0.00001 0.00001 0.00001 2.05402 R44 2.04455 -0.00000 -0.00003 0.00005 0.00002 2.04457 R45 2.65102 -0.00001 -0.00004 -0.00002 -0.00007 2.65096 R46 2.64605 0.00002 -0.00006 0.00005 -0.00000 2.64605 R47 2.63590 0.00000 0.00003 0.00003 0.00007 2.63596 R48 2.05172 -0.00001 -0.00000 -0.00001 -0.00001 2.05171 R49 2.63833 -0.00001 -0.00003 -0.00002 -0.00005 2.63829 R50 2.05384 0.00000 -0.00000 0.00001 0.00001 2.05385 R51 2.63630 0.00000 0.00003 0.00002 0.00005 2.63635 R52 2.05388 0.00000 -0.00000 0.00001 0.00000 2.05389 R53 2.63826 -0.00000 -0.00004 -0.00001 -0.00005 2.63821 R54 2.05393 0.00000 -0.00000 0.00001 0.00001 2.05394 R55 2.04686 -0.00001 0.00005 -0.00003 0.00002 2.04688 A1 1.28028 -0.00001 -0.00010 0.00001 -0.00009 1.28019 A2 1.58450 -0.00000 0.00013 0.00004 0.00017 1.58468 A3 2.14173 -0.00000 -0.00005 -0.00032 -0.00037 2.14136 A4 2.21209 0.00000 -0.00013 0.00023 0.00010 2.21220 A5 2.85517 -0.00001 0.00003 -0.00004 -0.00001 2.85516 A6 1.64000 0.00001 0.00009 0.00002 0.00011 1.64011 A7 1.57028 0.00000 -0.00002 -0.00021 -0.00023 1.57006 A8 1.71546 -0.00000 -0.00011 0.00018 0.00007 1.71553 A9 1.68344 0.00000 -0.00003 -0.00003 -0.00006 1.68337 A10 1.89026 0.00000 0.00018 0.00003 0.00021 1.89047 A11 1.60106 0.00002 0.00000 -0.00002 -0.00002 1.60104 A12 1.99206 -0.00001 -0.00015 0.00017 0.00002 1.99208 A13 1.90994 0.00000 0.00013 -0.00016 -0.00003 1.90992 A14 2.05811 -0.00000 -0.00021 0.00014 -0.00006 2.05805 A15 2.00492 -0.00001 0.00020 -0.00018 0.00002 2.00494 A16 1.88324 0.00001 0.00004 0.00002 0.00006 1.88330 A17 2.04023 -0.00000 -0.00011 -0.00004 -0.00015 2.04008 A18 2.06623 -0.00000 -0.00012 0.00018 0.00006 2.06630 A19 1.69957 -0.00000 0.00004 0.00003 0.00007 1.69964 A20 1.77087 0.00000 0.00010 -0.00015 -0.00005 1.77083 A21 1.95819 -0.00000 -0.00000 0.00006 0.00006 1.95826 A22 1.93602 0.00000 0.00008 -0.00007 0.00001 1.93603 A23 1.82494 0.00000 0.00023 -0.00021 0.00003 1.82497 A24 1.95866 -0.00000 -0.00025 0.00026 0.00000 1.95867 A25 1.89998 -0.00001 0.00012 -0.00020 -0.00008 1.89990 A26 1.98065 -0.00000 -0.00013 0.00021 0.00007 1.98071 A27 1.92439 0.00001 0.00002 -0.00004 -0.00001 1.92437 A28 1.87450 -0.00000 0.00002 -0.00004 -0.00001 1.87448 A29 1.84292 -0.00001 0.00008 -0.00015 -0.00005 1.84286 A30 1.94564 0.00001 0.00002 -0.00008 -0.00006 1.94558 A31 1.93037 0.00001 -0.00007 0.00016 0.00008 1.93045 A32 1.95794 0.00001 -0.00016 0.00018 0.00001 1.95796 A33 1.92359 0.00000 0.00003 0.00002 0.00005 1.92364 A34 1.86461 -0.00001 0.00009 -0.00013 -0.00003 1.86457 A35 1.83810 -0.00000 0.00006 -0.00006 0.00001 1.83811 A36 1.96365 0.00000 -0.00014 0.00020 0.00005 1.96369 A37 1.91918 0.00000 0.00002 -0.00005 -0.00003 1.91915 A38 1.95818 -0.00000 -0.00006 0.00014 0.00007 1.95825 A39 1.91240 0.00000 0.00016 -0.00023 -0.00007 1.91233 A40 1.87252 -0.00000 -0.00003 -0.00000 -0.00003 1.87249 A41 1.81456 -0.00000 0.00026 -0.00033 -0.00007 1.81450 A42 1.90348 0.00001 -0.00007 0.00012 0.00005 1.90353 A43 1.96101 0.00000 -0.00013 0.00012 -0.00001 1.96100 A44 1.92918 0.00000 -0.00001 0.00006 0.00005 1.92923 A45 1.97835 -0.00001 -0.00002 -0.00003 -0.00005 1.97830 A46 1.87671 -0.00000 -0.00002 0.00005 0.00003 1.87674 A47 1.68808 -0.00001 0.00000 -0.00006 -0.00005 1.68803 A48 2.15892 -0.00001 -0.00004 0.00009 0.00006 2.15898 A49 2.06611 -0.00000 0.00009 -0.00002 0.00008 2.06619 A50 2.04026 0.00001 0.00001 -0.00001 -0.00000 2.04026 A51 2.12174 -0.00000 -0.00001 0.00000 -0.00001 2.12173 A52 2.09527 -0.00000 -0.00000 0.00004 0.00004 2.09530 A53 2.06618 0.00000 0.00001 -0.00004 -0.00003 2.06615 A54 2.10133 -0.00000 0.00001 0.00001 0.00001 2.10134 A55 2.08591 0.00000 -0.00001 -0.00001 -0.00002 2.08588 A56 2.09595 0.00000 0.00000 0.00001 0.00001 2.09596 A57 2.07982 0.00000 -0.00000 -0.00001 -0.00001 2.07982 A58 2.10254 0.00000 -0.00000 0.00000 -0.00000 2.10254 A59 2.10081 -0.00000 0.00000 0.00000 0.00001 2.10081 A60 2.09516 -0.00000 0.00000 0.00000 0.00000 2.09516 A61 2.09710 -0.00000 0.00001 0.00000 0.00001 2.09711 A62 2.09093 0.00000 -0.00001 -0.00000 -0.00001 2.09091 A63 2.12779 -0.00001 -0.00001 0.00001 -0.00000 2.12779 A64 2.08849 0.00000 0.00002 0.00000 0.00002 2.08851 A65 2.06676 0.00000 -0.00001 -0.00001 -0.00002 2.06674 A66 2.12991 -0.00001 -0.00009 0.00007 -0.00002 2.12989 A67 2.08942 0.00002 0.00014 -0.00008 0.00006 2.08948 A68 2.06011 -0.00002 -0.00004 0.00002 -0.00002 2.06009 A69 2.11108 0.00001 0.00003 -0.00002 0.00001 2.11110 A70 2.10005 0.00000 -0.00005 0.00002 -0.00004 2.10001 A71 2.07206 -0.00001 0.00002 0.00001 0.00002 2.07208 A72 2.09991 0.00001 -0.00001 0.00001 -0.00000 2.09991 A73 2.08469 -0.00000 0.00003 -0.00002 0.00001 2.08470 A74 2.09859 -0.00000 -0.00002 0.00001 -0.00001 2.09858 A75 2.08356 -0.00001 -0.00000 -0.00000 -0.00000 2.08356 A76 2.09895 0.00000 0.00000 -0.00001 -0.00001 2.09894 A77 2.10065 0.00001 0.00000 0.00001 0.00001 2.10066 A78 2.10136 0.00000 0.00002 -0.00001 0.00001 2.10137 A79 2.09707 -0.00000 -0.00003 0.00002 -0.00000 2.09706 A80 2.08473 -0.00000 0.00001 -0.00002 -0.00001 2.08472 A81 2.11005 0.00001 0.00000 -0.00001 -0.00000 2.11004 A82 2.06661 -0.00000 -0.00000 0.00001 0.00001 2.06662 A83 2.10625 -0.00000 0.00000 -0.00000 -0.00000 2.10625 A84 2.08948 0.00000 0.00009 0.00002 0.00010 2.08958 A85 2.12089 0.00001 -0.00015 0.00001 -0.00014 2.12075 A86 2.07269 -0.00001 0.00007 -0.00002 0.00005 2.07273 A87 2.10610 0.00001 -0.00005 0.00002 -0.00003 2.10607 A88 2.09508 -0.00001 0.00005 -0.00003 0.00002 2.09511 A89 2.08198 -0.00000 0.00000 0.00001 0.00001 2.08199 A90 2.09641 -0.00000 -0.00000 -0.00000 -0.00000 2.09641 A91 2.08853 0.00000 -0.00001 0.00001 -0.00001 2.08852 A92 2.09824 -0.00000 0.00001 -0.00001 0.00001 2.09825 A93 2.08777 -0.00000 0.00001 -0.00001 0.00000 2.08777 A94 2.09723 -0.00000 0.00002 0.00001 0.00003 2.09727 A95 2.09816 0.00000 -0.00003 -0.00000 -0.00003 2.09813 A96 2.09849 0.00000 -0.00001 0.00001 -0.00000 2.09849 A97 2.09710 -0.00000 -0.00001 -0.00003 -0.00004 2.09706 A98 2.08747 -0.00000 0.00002 0.00002 0.00004 2.08751 A99 2.10448 0.00000 -0.00002 0.00000 -0.00001 2.10446 A100 2.08757 0.00000 0.00001 0.00000 0.00001 2.08758 A101 2.09086 -0.00000 0.00001 -0.00000 0.00000 2.09086 D1 -0.10451 -0.00000 -0.00017 -0.00016 -0.00033 -0.10484 D2 -2.23027 -0.00000 0.00012 -0.00037 -0.00025 -2.23053 D3 1.94081 -0.00000 0.00007 -0.00040 -0.00033 1.94048 D4 3.11178 0.00000 -0.00016 0.00019 0.00003 3.11181 D5 0.98601 0.00000 0.00013 -0.00002 0.00011 0.98612 D6 -1.12609 0.00000 0.00009 -0.00005 0.00004 -1.12605 D7 1.35984 0.00001 -0.00010 -0.00002 -0.00012 1.35972 D8 -0.76593 0.00000 0.00018 -0.00023 -0.00004 -0.76597 D9 -2.87803 0.00001 0.00014 -0.00026 -0.00011 -2.87814 D10 -1.44952 0.00000 -0.00012 0.00022 0.00010 -1.44942 D11 2.70790 0.00000 0.00017 0.00001 0.00017 2.70808 D12 0.59580 0.00000 0.00012 -0.00002 0.00010 0.59590 D13 0.11169 0.00000 0.00018 0.00017 0.00036 0.11205 D14 0.37896 0.00001 0.00025 0.00142 0.00167 0.38064 D15 -2.03513 0.00001 0.00026 0.00051 0.00077 -2.03435 D16 2.35704 0.00001 0.00008 0.00050 0.00058 2.35762 D17 1.82010 0.00001 0.00086 0.00094 0.00180 1.82190 D18 -1.11280 0.00000 0.00047 0.00058 0.00105 -1.11174 D19 1.56426 0.00000 0.00080 -0.00026 0.00055 1.56481 D20 -1.36864 0.00000 0.00042 -0.00061 -0.00020 -1.36884 D21 -2.31210 0.00000 0.00082 0.00065 0.00146 -2.31064 D22 1.03818 0.00000 0.00043 0.00029 0.00072 1.03890 D23 -0.39877 0.00001 0.00097 0.00070 0.00168 -0.39710 D24 2.95151 0.00000 0.00059 0.00034 0.00093 2.95244 D25 1.97413 0.00000 -0.00016 -0.00067 -0.00083 1.97329 D26 -1.26223 0.00000 -0.00001 -0.00052 -0.00053 -1.26276 D27 -3.03954 -0.00000 -0.00021 -0.00061 -0.00082 -3.04036 D28 0.00729 -0.00000 -0.00006 -0.00046 -0.00052 0.00676 D29 0.29308 0.00000 -0.00023 -0.00078 -0.00101 0.29207 D30 -2.94328 0.00001 -0.00008 -0.00063 -0.00071 -2.94399 D31 -1.44635 0.00000 -0.00019 -0.00082 -0.00101 -1.44736 D32 1.60048 0.00000 -0.00004 -0.00067 -0.00071 1.59977 D33 -2.70907 -0.00001 -0.00160 -0.00080 -0.00240 -2.71146 D34 0.44956 -0.00001 -0.00199 -0.00085 -0.00285 0.44671 D35 2.36929 0.00001 -0.00149 -0.00058 -0.00207 2.36722 D36 -0.75527 0.00001 -0.00189 -0.00063 -0.00252 -0.75779 D37 -1.03643 -0.00001 -0.00149 -0.00072 -0.00221 -1.03863 D38 2.12220 -0.00001 -0.00188 -0.00078 -0.00266 2.11954 D39 0.72576 -0.00001 -0.00159 -0.00053 -0.00212 0.72365 D40 -2.39880 -0.00001 -0.00198 -0.00058 -0.00256 -2.40136 D41 -1.95682 0.00001 0.00024 0.00013 0.00037 -1.95645 D42 2.20000 0.00001 0.00030 0.00022 0.00052 2.20052 D43 0.12931 0.00000 0.00022 0.00021 0.00043 0.12974 D44 0.11354 0.00000 -0.00000 0.00037 0.00036 0.11390 D45 -2.01282 0.00000 0.00006 0.00046 0.00052 -2.01231 D46 2.19967 -0.00000 -0.00002 0.00044 0.00042 2.20009 D47 2.36480 -0.00000 0.00004 0.00036 0.00041 2.36520 D48 0.23843 0.00000 0.00011 0.00045 0.00056 0.23899 D49 -1.83226 -0.00000 0.00003 0.00044 0.00047 -1.83180 D50 -2.97979 -0.00001 0.00097 -0.00098 -0.00001 -2.97980 D51 1.14920 -0.00001 0.00113 -0.00124 -0.00012 1.14909 D52 -0.92333 0.00000 0.00117 -0.00122 -0.00005 -0.92338 D53 -0.70562 -0.00001 0.00082 -0.00089 -0.00007 -0.70569 D54 -2.85980 -0.00001 0.00098 -0.00116 -0.00018 -2.85998 D55 1.35085 -0.00000 0.00103 -0.00114 -0.00011 1.35074 D56 1.36167 -0.00000 0.00098 -0.00103 -0.00005 1.36161 D57 -0.79252 -0.00000 0.00114 -0.00130 -0.00016 -0.79268 D58 -2.86506 0.00001 0.00118 -0.00128 -0.00009 -2.86515 D59 3.00580 0.00001 -0.00099 0.00094 -0.00005 3.00575 D60 0.94757 0.00000 -0.00108 0.00099 -0.00010 0.94748 D61 -1.13147 -0.00000 -0.00093 0.00076 -0.00016 -1.13164 D62 0.74795 0.00001 -0.00086 0.00100 0.00015 0.74809 D63 -1.31027 0.00001 -0.00095 0.00104 0.00010 -1.31018 D64 2.89386 0.00000 -0.00079 0.00082 0.00003 2.89390 D65 -1.33520 0.00001 -0.00095 0.00104 0.00009 -1.33511 D66 2.88976 0.00000 -0.00104 0.00108 0.00004 2.88980 D67 0.81071 -0.00000 -0.00088 0.00086 -0.00002 0.81069 D68 -0.13363 -0.00000 -0.00022 -0.00021 -0.00043 -0.13406 D69 2.01415 -0.00001 -0.00032 -0.00021 -0.00054 2.01362 D70 -2.30213 -0.00000 -0.00015 -0.00040 -0.00055 -2.30268 D71 0.39690 0.00000 -0.00045 0.00040 -0.00005 0.39685 D72 2.52748 0.00001 -0.00058 0.00048 -0.00010 2.52738 D73 -1.68384 0.00000 -0.00049 0.00038 -0.00012 -1.68395 D74 2.53683 0.00000 -0.00068 0.00070 0.00002 2.53685 D75 -1.61578 0.00000 -0.00081 0.00078 -0.00003 -1.61581 D76 0.45610 0.00000 -0.00073 0.00068 -0.00005 0.45605 D77 -1.64280 0.00000 -0.00072 0.00077 0.00004 -1.64276 D78 0.48778 0.00001 -0.00086 0.00085 -0.00001 0.48777 D79 2.55965 0.00000 -0.00077 0.00074 -0.00003 2.55962 D80 0.06638 0.00000 -0.00004 0.00020 0.00016 0.06654 D81 2.20459 0.00000 -0.00016 0.00044 0.00028 2.20487 D82 -1.99257 0.00000 -0.00028 0.00053 0.00026 -1.99231 D83 -2.05627 0.00000 -0.00003 0.00029 0.00026 -2.05601 D84 0.08195 -0.00000 -0.00015 0.00053 0.00038 0.08233 D85 2.16797 -0.00000 -0.00026 0.00062 0.00035 2.16832 D86 2.15159 0.00001 -0.00007 0.00032 0.00026 2.15185 D87 -1.99338 0.00000 -0.00019 0.00056 0.00037 -1.99300 D88 0.09265 0.00001 -0.00030 0.00065 0.00035 0.09300 D89 -0.50634 -0.00001 0.00051 -0.00069 -0.00019 -0.50653 D90 1.53405 0.00000 0.00056 -0.00070 -0.00015 1.53390 D91 -2.64084 -0.00000 0.00051 -0.00061 -0.00010 -2.64094 D92 -2.64807 -0.00001 0.00068 -0.00097 -0.00029 -2.64836 D93 -0.60768 0.00000 0.00073 -0.00098 -0.00025 -0.60793 D94 1.50062 -0.00000 0.00068 -0.00089 -0.00021 1.50041 D95 1.55717 -0.00001 0.00065 -0.00090 -0.00025 1.55692 D96 -2.68563 0.00000 0.00070 -0.00091 -0.00021 -2.68584 D97 -0.57733 -0.00000 0.00065 -0.00082 -0.00017 -0.57750 D98 -2.95538 -0.00000 -0.00032 -0.00036 -0.00068 -2.95606 D99 0.18415 -0.00000 -0.00031 -0.00038 -0.00069 0.18346 D100 -0.01963 -0.00000 0.00007 -0.00001 0.00006 -0.01957 D101 3.11990 -0.00000 0.00008 -0.00003 0.00005 3.11995 D102 2.97383 0.00000 0.00027 0.00033 0.00060 2.97443 D103 -0.18656 0.00000 0.00028 0.00034 0.00062 -0.18595 D104 0.02674 0.00000 -0.00009 -0.00002 -0.00010 0.02664 D105 -3.13365 0.00000 -0.00008 -0.00001 -0.00008 -3.13374 D106 0.00262 0.00000 -0.00002 0.00003 0.00002 0.00264 D107 -3.13902 0.00000 0.00003 0.00000 0.00003 -3.13899 D108 -3.13695 -0.00000 -0.00002 0.00005 0.00002 -3.13692 D109 0.00460 -0.00000 0.00002 0.00002 0.00004 0.00463 D110 0.00831 0.00000 -0.00003 -0.00003 -0.00006 0.00825 D111 -3.13848 0.00000 -0.00008 -0.00001 -0.00008 -3.13856 D112 -3.13323 0.00000 -0.00008 0.00000 -0.00007 -3.13330 D113 0.00317 0.00000 -0.00012 0.00002 -0.00010 0.00307 D114 -0.00141 -0.00000 0.00002 0.00000 0.00002 -0.00139 D115 3.13790 -0.00000 0.00003 -0.00001 0.00002 3.13792 D116 -3.13782 -0.00000 0.00007 -0.00002 0.00004 -3.13777 D117 0.00149 -0.00000 0.00007 -0.00003 0.00005 0.00154 D118 -0.01672 -0.00000 0.00004 0.00002 0.00006 -0.01666 D119 -3.13974 -0.00000 0.00003 0.00001 0.00004 -3.13969 D120 3.12715 -0.00000 0.00003 0.00003 0.00006 3.12721 D121 0.00413 -0.00000 0.00002 0.00002 0.00004 0.00417 D122 3.06755 0.00000 0.00015 0.00020 0.00035 3.06789 D123 -0.07621 0.00001 0.00010 0.00032 0.00043 -0.07578 D124 0.01919 0.00000 -0.00001 0.00005 0.00005 0.01924 D125 -3.12456 0.00000 -0.00005 0.00018 0.00013 -3.12443 D126 -3.07690 -0.00000 -0.00019 -0.00015 -0.00033 -3.07724 D127 0.03985 -0.00000 -0.00018 -0.00009 -0.00027 0.03957 D128 -0.02631 -0.00000 -0.00005 0.00000 -0.00005 -0.02636 D129 3.09044 -0.00000 -0.00004 0.00006 0.00001 3.09045 D130 0.00065 -0.00000 0.00003 -0.00005 -0.00001 0.00064 D131 3.14112 -0.00000 0.00008 -0.00003 0.00006 3.14118 D132 -3.13881 -0.00000 0.00008 -0.00017 -0.00009 -3.13891 D133 0.00166 -0.00000 0.00013 -0.00015 -0.00002 0.00164 D134 -0.01384 -0.00000 -0.00001 -0.00002 -0.00002 -0.01386 D135 3.13562 -0.00000 -0.00001 -0.00002 -0.00002 3.13560 D136 3.12889 0.00000 -0.00006 -0.00004 -0.00010 3.12879 D137 -0.00484 0.00000 -0.00006 -0.00004 -0.00009 -0.00494 D138 0.00675 0.00000 -0.00005 0.00007 0.00003 0.00677 D139 -3.12651 0.00000 -0.00008 0.00006 -0.00002 -3.12652 D140 3.14047 0.00000 -0.00005 0.00007 0.00002 3.14049 D141 0.00721 0.00000 -0.00008 0.00006 -0.00002 0.00719 D142 0.01369 -0.00000 0.00008 -0.00007 0.00001 0.01370 D143 -3.10250 -0.00000 0.00007 -0.00012 -0.00005 -3.10255 D144 -3.13618 -0.00000 0.00011 -0.00006 0.00005 -3.13613 D145 0.03082 -0.00000 0.00010 -0.00011 -0.00001 0.03081 D146 -3.12209 0.00000 -0.00036 -0.00001 -0.00037 -3.12246 D147 0.01189 0.00000 -0.00038 0.00004 -0.00034 0.01155 D148 0.00294 0.00000 0.00002 0.00005 0.00007 0.00301 D149 3.13692 0.00000 0.00000 0.00009 0.00009 3.13702 D150 -3.13682 -0.00000 0.00039 0.00001 0.00041 -3.13641 D151 0.03035 -0.00001 0.00035 -0.00002 0.00033 0.03069 D152 0.02164 -0.00000 0.00000 -0.00004 -0.00004 0.02160 D153 -3.09437 -0.00001 -0.00004 -0.00007 -0.00011 -3.09448 D154 -0.02158 -0.00000 -0.00003 -0.00002 -0.00005 -0.02162 D155 3.12273 -0.00000 -0.00004 -0.00002 -0.00006 3.12267 D156 3.12757 -0.00000 -0.00001 -0.00007 -0.00007 3.12750 D157 -0.01131 -0.00000 -0.00002 -0.00007 -0.00009 -0.01139 D158 0.01559 -0.00000 0.00001 -0.00001 -0.00000 0.01559 D159 -3.13321 -0.00000 0.00004 -0.00002 0.00003 -3.13318 D160 -3.12874 -0.00000 0.00002 -0.00001 0.00001 -3.12873 D161 0.00565 -0.00000 0.00005 -0.00002 0.00004 0.00569 D162 0.00888 0.00000 0.00002 0.00002 0.00003 0.00891 D163 3.13308 0.00000 0.00001 0.00000 0.00002 3.13310 D164 -3.12550 0.00000 -0.00002 0.00002 0.00000 -3.12550 D165 -0.00131 0.00000 -0.00002 0.00001 -0.00001 -0.00132 D166 -0.02774 0.00000 -0.00002 0.00001 -0.00001 -0.02775 D167 3.08823 0.00000 0.00002 0.00004 0.00006 3.08829 D168 3.13116 0.00000 -0.00002 0.00002 0.00001 3.13116 D169 -0.03607 0.00000 0.00002 0.00006 0.00008 -0.03599 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.010343 0.001800 NO RMS Displacement 0.001678 0.001200 NO Predicted change in Energy=-1.144421D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C24H25OP Framework group C1[X(C24H25OP)] Deg. of freedom 147 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 0.003467 0.037506 -0.199345 2 6 0 -0.851913 0.076342 -1.880076 3 6 0 -2.224877 0.204406 -1.230111 4 6 0 -3.180944 -0.998201 -1.375817 5 6 0 -4.537671 -0.483788 -0.839237 6 6 0 -4.477317 1.070782 -0.967571 7 6 0 -3.132392 1.370452 -1.660599 8 1 0 -3.248761 1.350268 -2.753099 9 1 0 -2.713304 2.345775 -1.391488 10 1 0 -5.328718 1.479083 -1.522379 11 1 0 -4.487381 1.528364 0.026538 12 1 0 -5.377677 -0.912411 -1.396284 13 1 0 -4.671971 -0.771984 0.208369 14 1 0 -2.812824 -1.885424 -0.851744 15 1 0 -3.266254 -1.257062 -2.440059 16 8 0 -1.773478 0.377958 0.121942 17 1 0 -0.659051 -0.803800 -2.500689 18 1 0 -0.521068 0.960973 -2.437444 19 6 0 1.732931 -0.182556 -1.054362 20 6 0 2.678567 0.846754 -1.174278 21 6 0 3.812268 0.709501 -1.983382 22 6 0 4.029050 -0.465438 -2.699530 23 6 0 3.095610 -1.500824 -2.607637 24 6 0 1.964924 -1.352165 -1.805529 25 1 0 1.255807 -2.176390 -1.751925 26 1 0 3.247075 -2.423753 -3.162520 27 1 0 4.910584 -0.574317 -3.326047 28 1 0 4.525178 1.528026 -2.049975 29 1 0 2.539911 1.777633 -0.634309 30 6 0 0.040062 -1.485441 0.877762 31 6 0 1.232840 -2.179495 1.147849 32 6 0 1.249261 -3.263921 2.026037 33 6 0 0.074855 -3.679749 2.653363 34 6 0 -1.112853 -2.991222 2.407624 35 6 0 -1.129941 -1.901366 1.536417 36 1 0 -2.040872 -1.341765 1.370148 37 1 0 -2.032493 -3.295741 2.900547 38 1 0 0.087611 -4.528035 3.332958 39 1 0 2.185009 -3.782938 2.216684 40 1 0 2.158954 -1.880255 0.673133 41 6 0 0.470811 1.500496 0.842980 42 6 0 1.517015 1.387792 1.770706 43 6 0 1.869681 2.467740 2.580066 44 6 0 1.197896 3.685255 2.455502 45 6 0 0.160661 3.809014 1.530774 46 6 0 -0.211286 2.719142 0.741545 47 1 0 -1.049572 2.808250 0.061412 48 1 0 -0.373414 4.750495 1.432174 49 1 0 1.477270 4.529578 3.080289 50 1 0 2.671215 2.356942 3.305677 51 1 0 2.057142 0.451178 1.869689 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2135381 0.1732756 0.1565250 Standard basis: 6-31G(d) (6D, 7F) There are 444 symmetry adapted cartesian basis functions of A symmetry. There are 444 symmetry adapted basis functions of A symmetry. 444 basis functions, 852 primitive gaussians, 444 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2522.4715003286 Hartrees. NAtoms= 51 NActive= 51 NUniq= 51 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= 444 RedAO= T EigKep= 4.77D-04 NBF= 444 NBsUse= 444 1.00D-06 EigRej= -1.00D+00 NBFU= 444 Initial guess from the checkpoint file: "/scratch/webmo-5066/610391/Gau-1195.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000015 0.000053 0.000290 Ang= -0.03 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) = -1346.14332344 A.U. after 8 cycles NFock= 8 Conv=0.31D-08 -V/T= 2.0083 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 -0.000024688 0.000044158 0.000025856 2 6 0.000010522 -0.000020478 -0.000037178 3 6 0.000031002 0.000015053 0.000016350 4 6 0.000003193 0.000006057 0.000011996 5 6 -0.000030079 -0.000007896 0.000014806 6 6 0.000021601 0.000008905 -0.000031794 7 6 -0.000048888 -0.000002100 0.000023264 8 1 0.000005277 -0.000001588 0.000000621 9 1 0.000003502 -0.000004789 0.000001093 10 1 -0.000000052 0.000004537 -0.000003723 11 1 -0.000002748 -0.000001695 0.000002614 12 1 0.000002506 -0.000011701 -0.000010888 13 1 0.000011300 -0.000000593 0.000004498 14 1 -0.000000916 0.000001689 0.000009986 15 1 -0.000004836 -0.000001777 -0.000004741 16 8 0.000025518 -0.000004932 -0.000009867 17 1 -0.000004707 0.000001557 -0.000005355 18 1 0.000002488 -0.000000875 0.000003915 19 6 -0.000009732 0.000014713 -0.000005616 20 6 0.000009294 -0.000014902 -0.000001965 21 6 -0.000010576 0.000006206 -0.000000600 22 6 0.000005685 0.000010945 -0.000001340 23 6 -0.000003126 -0.000009977 0.000004849 24 6 0.000015093 0.000000483 0.000004833 25 1 0.000002985 -0.000004301 0.000003374 26 1 0.000000248 0.000001621 -0.000001436 27 1 -0.000002108 -0.000004708 -0.000004133 28 1 0.000000354 0.000000692 0.000003278 29 1 0.000004721 -0.000003923 0.000000450 30 6 -0.000014795 -0.000019731 -0.000010251 31 6 -0.000006696 0.000002930 -0.000003438 32 6 0.000005964 0.000002439 -0.000007049 33 6 0.000004723 -0.000009670 -0.000000922 34 6 -0.000010350 -0.000002155 -0.000001647 35 6 0.000004331 -0.000000672 0.000000594 36 1 -0.000007218 0.000003760 -0.000000815 37 1 0.000005578 0.000003507 -0.000005609 38 1 -0.000001162 0.000001577 0.000000613 39 1 -0.000002208 0.000000510 0.000004206 40 1 0.000003765 -0.000009776 -0.000009058 41 6 -0.000023037 -0.000015869 0.000014387 42 6 0.000014826 0.000007883 -0.000012805 43 6 -0.000008313 -0.000007458 0.000005482 44 6 0.000006121 0.000006701 0.000009444 45 6 0.000005565 0.000002099 -0.000011198 46 6 0.000017793 -0.000001727 0.000005072 47 1 -0.000002916 0.000016484 0.000000077 48 1 -0.000000576 -0.000001524 0.000003729 49 1 -0.000000247 -0.000002656 -0.000000583 50 1 0.000000525 0.000002877 0.000001708 51 1 -0.000004507 0.000000090 0.000004916 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048888 RMS 0.000011314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040184 RMS 0.000005981 Search for a local minimum. Step number 56 out of a maximum of 306 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 49 50 51 52 53 54 55 56 DE= -5.03D-08 DEPred=-1.14D-07 R= 4.40D-01 Trust test= 4.40D-01 RLast= 8.68D-03 DXMaxT set to 1.28D+00 ITU= 0 0 0 1 1 1 1 1 1 1 0 -1 0 1 1 1 -1 1 1 1 ITU= -1 1 -1 1 -1 1 1 1 -1 1 -1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00015 0.00059 0.00181 0.00278 0.00537 Eigenvalues --- 0.00831 0.01291 0.01637 0.01806 0.01908 Eigenvalues --- 0.01997 0.02075 0.02533 0.02605 0.02771 Eigenvalues --- 0.02804 0.02841 0.02845 0.02850 0.02854 Eigenvalues --- 0.02854 0.02855 0.02856 0.02856 0.02857 Eigenvalues --- 0.02857 0.02858 0.02859 0.02860 0.02863 Eigenvalues --- 0.02872 0.02878 0.02895 0.02917 0.02968 Eigenvalues --- 0.03073 0.03262 0.03832 0.04119 0.04199 Eigenvalues --- 0.04512 0.04711 0.04895 0.04958 0.05168 Eigenvalues --- 0.05389 0.05428 0.05669 0.05849 0.06004 Eigenvalues --- 0.06971 0.07085 0.07209 0.07326 0.07520 Eigenvalues --- 0.08789 0.09120 0.10192 0.11209 0.11511 Eigenvalues --- 0.11906 0.13681 0.14816 0.15612 0.15865 Eigenvalues --- 0.15971 0.15990 0.15995 0.15999 0.16001 Eigenvalues --- 0.16004 0.16015 0.16019 0.16033 0.16087 Eigenvalues --- 0.16128 0.16135 0.16307 0.18188 0.19297 Eigenvalues --- 0.19929 0.20508 0.21720 0.21976 0.21991 Eigenvalues --- 0.22018 0.22027 0.22056 0.22166 0.22590 Eigenvalues --- 0.23480 0.23788 0.25516 0.26374 0.26599 Eigenvalues --- 0.27185 0.27610 0.28694 0.29232 0.29780 Eigenvalues --- 0.30489 0.30721 0.31392 0.31959 0.31977 Eigenvalues --- 0.32000 0.32071 0.32105 0.32193 0.32270 Eigenvalues --- 0.32357 0.32419 0.32769 0.33087 0.33239 Eigenvalues --- 0.33245 0.33246 0.33250 0.33254 0.33258 Eigenvalues --- 0.33263 0.33271 0.33382 0.33827 0.34119 Eigenvalues --- 0.34210 0.34745 0.36463 0.42393 0.50419 Eigenvalues --- 0.50563 0.50812 0.51039 0.51167 0.51802 Eigenvalues --- 0.54683 0.55864 0.56163 0.56406 0.56666 Eigenvalues --- 0.56704 0.56761 0.56809 0.56830 0.56860 Eigenvalues --- 0.57161 0.57575 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-1.61455524D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.65896 -0.14483 -0.73055 0.15754 0.03364 RFO-DIIS coefs: 0.02524 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00149685 RMS(Int)= 0.00000122 Iteration 2 RMS(Cart)= 0.00000127 RMS(Int)= 0.00000095 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.56455 -0.00002 0.00013 -0.00024 -0.00011 3.56444 R2 3.47250 0.00002 0.00069 -0.00012 0.00056 3.47307 R3 3.66944 -0.00001 -0.00006 -0.00003 -0.00009 3.66935 R4 3.52568 0.00004 -0.00018 0.00023 0.00005 3.52573 R5 3.50756 -0.00001 -0.00015 0.00003 -0.00012 3.50744 R6 2.88075 -0.00000 0.00000 0.00003 0.00003 2.88079 R7 2.06751 0.00000 0.00000 -0.00001 -0.00001 2.06750 R8 2.07241 -0.00000 0.00000 0.00001 0.00001 2.07242 R9 2.91628 0.00001 0.00002 0.00003 0.00005 2.91634 R10 2.90832 -0.00003 0.00012 -0.00014 -0.00002 2.90830 R11 2.71354 0.00001 -0.00021 0.00012 -0.00009 2.71345 R12 2.92343 -0.00000 0.00007 -0.00001 0.00006 2.92349 R13 2.06779 -0.00001 0.00002 -0.00002 -0.00000 2.06779 R14 2.07603 -0.00000 -0.00001 0.00000 -0.00001 2.07603 R15 2.94991 0.00002 0.00004 -0.00002 0.00002 2.94993 R16 2.06977 -0.00001 0.00001 -0.00001 0.00000 2.06978 R17 2.06886 0.00000 -0.00001 0.00001 0.00000 2.06886 R18 2.91466 -0.00000 -0.00014 0.00007 -0.00007 2.91459 R19 2.06958 -0.00000 -0.00000 -0.00000 -0.00000 2.06957 R20 2.06814 -0.00000 0.00001 -0.00001 0.00000 2.06814 R21 2.07655 -0.00000 0.00001 -0.00001 0.00000 2.07656 R22 2.06950 -0.00000 0.00001 -0.00001 -0.00000 2.06950 R23 2.65107 -0.00001 -0.00000 -0.00002 -0.00002 2.65104 R24 2.66315 -0.00001 0.00002 -0.00002 -0.00000 2.66314 R25 2.64478 0.00001 0.00001 0.00001 0.00002 2.64480 R26 2.05044 0.00000 -0.00001 0.00001 -0.00000 2.05044 R27 2.63232 -0.00000 -0.00002 0.00001 -0.00001 2.63231 R28 2.05508 -0.00000 0.00000 -0.00000 0.00000 2.05508 R29 2.64006 0.00001 0.00001 0.00001 0.00002 2.64008 R30 2.05405 -0.00000 0.00000 -0.00000 -0.00000 2.05405 R31 2.63475 0.00000 -0.00002 0.00001 -0.00001 2.63473 R32 2.05506 -0.00000 0.00000 -0.00000 -0.00000 2.05506 R33 2.05717 0.00001 -0.00001 0.00002 0.00001 2.05718 R34 2.65732 0.00001 0.00006 -0.00001 0.00005 2.65737 R35 2.65621 -0.00000 -0.00001 0.00001 0.00000 2.65621 R36 2.63714 0.00000 -0.00004 0.00002 -0.00002 2.63712 R37 2.04631 -0.00001 0.00000 -0.00003 -0.00002 2.04629 R38 2.63594 0.00000 0.00004 -0.00002 0.00002 2.63595 R39 2.05394 -0.00000 0.00000 -0.00000 0.00000 2.05394 R40 2.63555 -0.00001 -0.00002 0.00000 -0.00002 2.63552 R41 2.05416 -0.00000 0.00000 -0.00000 -0.00000 2.05416 R42 2.63688 0.00000 0.00002 -0.00000 0.00002 2.63690 R43 2.05402 -0.00000 0.00000 -0.00000 0.00000 2.05402 R44 2.04457 -0.00001 0.00003 -0.00003 -0.00000 2.04457 R45 2.65096 -0.00000 -0.00008 0.00002 -0.00006 2.65090 R46 2.64605 0.00002 0.00001 0.00003 0.00004 2.64609 R47 2.63596 -0.00001 0.00008 -0.00004 0.00004 2.63600 R48 2.05171 0.00000 -0.00000 0.00000 0.00000 2.05171 R49 2.63829 0.00001 -0.00006 0.00002 -0.00004 2.63825 R50 2.05385 -0.00000 0.00000 -0.00001 -0.00000 2.05385 R51 2.63635 -0.00001 0.00007 -0.00003 0.00004 2.63639 R52 2.05389 -0.00000 0.00000 -0.00000 -0.00000 2.05389 R53 2.63821 0.00000 -0.00006 0.00002 -0.00004 2.63817 R54 2.05394 -0.00000 0.00000 -0.00000 -0.00000 2.05394 R55 2.04688 -0.00000 0.00002 0.00001 0.00003 2.04691 A1 1.28019 -0.00000 -0.00014 0.00006 -0.00008 1.28011 A2 1.58468 -0.00000 0.00024 -0.00001 0.00023 1.58491 A3 2.14136 0.00001 -0.00013 0.00015 0.00003 2.14139 A4 2.21220 -0.00000 -0.00034 -0.00006 -0.00040 2.21180 A5 2.85516 -0.00000 0.00010 0.00004 0.00014 2.85530 A6 1.64011 0.00001 -0.00014 0.00012 -0.00002 1.64010 A7 1.57006 -0.00001 -0.00020 -0.00001 -0.00021 1.56985 A8 1.71553 -0.00000 0.00007 -0.00011 -0.00004 1.71549 A9 1.68337 0.00001 0.00006 -0.00005 0.00001 1.68338 A10 1.89047 -0.00001 0.00035 -0.00005 0.00030 1.89077 A11 1.60104 0.00001 0.00004 0.00005 0.00010 1.60114 A12 1.99208 -0.00001 0.00001 -0.00002 -0.00001 1.99207 A13 1.90992 -0.00000 -0.00015 0.00006 -0.00009 1.90982 A14 2.05805 0.00000 -0.00000 0.00005 0.00005 2.05809 A15 2.00494 -0.00001 -0.00002 -0.00004 -0.00006 2.00489 A16 1.88330 0.00000 0.00009 -0.00008 0.00001 1.88331 A17 2.04008 0.00000 -0.00025 0.00014 -0.00011 2.03997 A18 2.06630 -0.00000 0.00008 -0.00001 0.00007 2.06636 A19 1.69964 -0.00001 0.00013 -0.00009 0.00005 1.69969 A20 1.77083 0.00000 -0.00002 -0.00002 -0.00003 1.77080 A21 1.95826 0.00000 0.00013 -0.00002 0.00011 1.95837 A22 1.93603 0.00000 -0.00006 -0.00001 -0.00007 1.93596 A23 1.82497 -0.00000 0.00017 -0.00005 0.00012 1.82509 A24 1.95867 0.00000 -0.00004 -0.00002 -0.00006 1.95861 A25 1.89990 -0.00000 -0.00007 0.00007 -0.00001 1.89989 A26 1.98071 -0.00000 0.00005 -0.00006 -0.00001 1.98070 A27 1.92437 0.00001 -0.00006 0.00007 0.00001 1.92438 A28 1.87448 -0.00000 -0.00004 -0.00001 -0.00005 1.87443 A29 1.84286 -0.00001 -0.00004 0.00002 -0.00001 1.84285 A30 1.94558 0.00000 -0.00014 0.00008 -0.00006 1.94552 A31 1.93045 0.00001 0.00018 0.00000 0.00018 1.93063 A32 1.95796 0.00001 -0.00003 -0.00003 -0.00006 1.95789 A33 1.92364 -0.00000 0.00008 -0.00005 0.00003 1.92367 A34 1.86457 -0.00001 -0.00004 -0.00003 -0.00007 1.86450 A35 1.83811 -0.00000 -0.00002 -0.00006 -0.00007 1.83804 A36 1.96369 0.00000 0.00010 -0.00002 0.00008 1.96377 A37 1.91915 0.00000 -0.00007 0.00001 -0.00007 1.91908 A38 1.95825 -0.00000 0.00020 -0.00005 0.00014 1.95839 A39 1.91233 0.00000 -0.00024 0.00009 -0.00015 1.91217 A40 1.87249 -0.00000 0.00002 0.00004 0.00006 1.87255 A41 1.81450 0.00000 -0.00019 -0.00001 -0.00020 1.81430 A42 1.90353 0.00001 0.00009 0.00006 0.00015 1.90368 A43 1.96100 -0.00000 0.00003 -0.00003 -0.00000 1.96100 A44 1.92923 0.00000 0.00007 0.00000 0.00007 1.92930 A45 1.97830 -0.00001 -0.00005 -0.00003 -0.00009 1.97821 A46 1.87674 0.00000 0.00006 0.00002 0.00008 1.87682 A47 1.68803 -0.00001 -0.00011 -0.00001 -0.00012 1.68791 A48 2.15898 0.00000 0.00007 0.00004 0.00011 2.15909 A49 2.06619 -0.00002 0.00007 -0.00010 -0.00003 2.06616 A50 2.04026 0.00001 -0.00001 0.00004 0.00003 2.04029 A51 2.12173 -0.00000 -0.00001 -0.00002 -0.00003 2.12171 A52 2.09530 -0.00000 0.00007 -0.00005 0.00002 2.09532 A53 2.06615 0.00001 -0.00006 0.00007 0.00000 2.06616 A54 2.10134 -0.00000 0.00002 -0.00001 0.00000 2.10134 A55 2.08588 0.00000 -0.00004 0.00002 -0.00002 2.08587 A56 2.09596 0.00000 0.00002 -0.00001 0.00001 2.09597 A57 2.07982 0.00000 -0.00002 0.00002 0.00001 2.07982 A58 2.10254 0.00000 0.00001 -0.00000 0.00000 2.10255 A59 2.10081 -0.00000 0.00001 -0.00002 -0.00001 2.10080 A60 2.09516 -0.00000 0.00001 -0.00002 -0.00001 2.09515 A61 2.09711 -0.00000 0.00002 -0.00001 0.00000 2.09711 A62 2.09091 0.00000 -0.00002 0.00003 0.00000 2.09092 A63 2.12779 -0.00001 0.00001 -0.00002 -0.00001 2.12778 A64 2.08851 0.00000 0.00001 -0.00001 0.00000 2.08851 A65 2.06674 0.00001 -0.00001 0.00002 0.00001 2.06675 A66 2.12989 0.00002 -0.00002 0.00006 0.00004 2.12993 A67 2.08948 -0.00002 0.00004 -0.00004 0.00000 2.08949 A68 2.06009 -0.00001 0.00000 -0.00004 -0.00004 2.06006 A69 2.11110 -0.00000 -0.00000 0.00001 0.00001 2.11110 A70 2.10001 0.00001 -0.00003 0.00004 0.00002 2.10002 A71 2.07208 -0.00001 0.00003 -0.00006 -0.00002 2.07206 A72 2.09991 0.00000 -0.00000 0.00002 0.00002 2.09992 A73 2.08470 -0.00000 0.00002 -0.00002 -0.00000 2.08470 A74 2.09858 -0.00000 -0.00001 0.00000 -0.00001 2.09856 A75 2.08356 -0.00001 0.00001 -0.00003 -0.00002 2.08354 A76 2.09894 0.00000 -0.00001 0.00001 -0.00000 2.09894 A77 2.10066 0.00000 0.00000 0.00002 0.00002 2.10068 A78 2.10137 0.00000 0.00000 0.00001 0.00002 2.10139 A79 2.09706 0.00000 0.00001 0.00000 0.00002 2.09708 A80 2.08472 -0.00000 -0.00002 -0.00001 -0.00003 2.08469 A81 2.11004 0.00001 -0.00001 0.00003 0.00001 2.11006 A82 2.06662 -0.00001 -0.00000 -0.00004 -0.00004 2.06658 A83 2.10625 0.00000 0.00002 0.00001 0.00003 2.10628 A84 2.08958 -0.00000 0.00004 0.00000 0.00004 2.08962 A85 2.12075 0.00001 -0.00011 0.00005 -0.00006 2.12069 A86 2.07273 -0.00001 0.00008 -0.00005 0.00003 2.07276 A87 2.10607 0.00000 -0.00004 0.00003 -0.00001 2.10606 A88 2.09511 -0.00001 0.00003 -0.00005 -0.00002 2.09509 A89 2.08199 0.00000 0.00002 0.00001 0.00003 2.08202 A90 2.09641 0.00000 -0.00001 0.00001 -0.00000 2.09641 A91 2.08852 -0.00000 -0.00001 0.00000 -0.00001 2.08852 A92 2.09825 -0.00000 0.00002 -0.00001 0.00001 2.09826 A93 2.08777 0.00000 0.00002 -0.00001 0.00001 2.08778 A94 2.09727 -0.00000 0.00004 -0.00003 0.00001 2.09728 A95 2.09813 0.00000 -0.00005 0.00003 -0.00002 2.09811 A96 2.09849 -0.00000 -0.00000 -0.00000 -0.00000 2.09849 A97 2.09706 0.00000 -0.00005 0.00004 -0.00001 2.09704 A98 2.08751 -0.00000 0.00005 -0.00004 0.00001 2.08752 A99 2.10446 -0.00000 -0.00004 0.00002 -0.00002 2.10444 A100 2.08758 0.00001 0.00001 0.00005 0.00006 2.08764 A101 2.09086 -0.00001 0.00003 -0.00007 -0.00004 2.09082 D1 -0.10484 -0.00000 -0.00025 0.00004 -0.00021 -0.10505 D2 -2.23053 -0.00001 -0.00027 -0.00004 -0.00031 -2.23084 D3 1.94048 -0.00000 -0.00028 0.00003 -0.00025 1.94023 D4 3.11181 0.00000 -0.00024 0.00005 -0.00019 3.11162 D5 0.98612 -0.00000 -0.00026 -0.00003 -0.00029 0.98583 D6 -1.12605 -0.00000 -0.00027 0.00004 -0.00023 -1.12629 D7 1.35972 0.00000 -0.00047 0.00017 -0.00030 1.35942 D8 -0.76597 -0.00000 -0.00049 0.00009 -0.00040 -0.76637 D9 -2.87814 0.00000 -0.00050 0.00016 -0.00034 -2.87848 D10 -1.44942 0.00001 -0.00003 -0.00003 -0.00006 -1.44948 D11 2.70808 0.00000 -0.00005 -0.00011 -0.00016 2.70792 D12 0.59590 0.00000 -0.00006 -0.00004 -0.00010 0.59580 D13 0.11205 0.00000 0.00028 -0.00004 0.00023 0.11228 D14 0.38064 0.00000 0.00041 0.00003 0.00044 0.38108 D15 -2.03435 -0.00001 0.00035 -0.00016 0.00019 -2.03416 D16 2.35762 0.00000 0.00002 -0.00012 -0.00010 2.35753 D17 1.82190 0.00000 0.00137 0.00007 0.00145 1.82335 D18 -1.11174 0.00000 0.00059 0.00019 0.00078 -1.11096 D19 1.56481 -0.00000 0.00125 -0.00000 0.00125 1.56606 D20 -1.36884 0.00000 0.00047 0.00011 0.00059 -1.36825 D21 -2.31064 0.00001 0.00129 0.00022 0.00151 -2.30913 D22 1.03890 0.00001 0.00052 0.00033 0.00085 1.03974 D23 -0.39710 0.00000 0.00167 0.00014 0.00181 -0.39529 D24 2.95244 0.00000 0.00090 0.00025 0.00115 2.95359 D25 1.97329 0.00000 -0.00021 0.00004 -0.00017 1.97312 D26 -1.26276 -0.00000 0.00010 -0.00015 -0.00005 -1.26282 D27 -3.04036 0.00000 -0.00045 0.00017 -0.00028 -3.04064 D28 0.00676 0.00000 -0.00014 -0.00003 -0.00016 0.00660 D29 0.29207 0.00001 -0.00052 0.00010 -0.00043 0.29164 D30 -2.94399 0.00000 -0.00021 -0.00010 -0.00031 -2.94430 D31 -1.44736 0.00000 -0.00068 0.00020 -0.00048 -1.44784 D32 1.59977 -0.00000 -0.00037 0.00000 -0.00036 1.59940 D33 -2.71146 -0.00000 -0.00218 -0.00004 -0.00223 -2.71369 D34 0.44671 -0.00000 -0.00253 0.00009 -0.00244 0.44427 D35 2.36722 -0.00000 -0.00194 -0.00013 -0.00207 2.36515 D36 -0.75779 0.00000 -0.00229 0.00000 -0.00229 -0.76007 D37 -1.03863 -0.00000 -0.00190 -0.00011 -0.00201 -1.04064 D38 2.11954 -0.00000 -0.00224 0.00002 -0.00222 2.11732 D39 0.72365 -0.00000 -0.00174 -0.00025 -0.00199 0.72166 D40 -2.40136 -0.00000 -0.00208 -0.00012 -0.00221 -2.40357 D41 -1.95645 -0.00000 0.00021 -0.00003 0.00018 -1.95627 D42 2.20052 -0.00000 0.00040 -0.00013 0.00026 2.20079 D43 0.12974 0.00000 0.00034 -0.00006 0.00029 0.13002 D44 0.11390 -0.00000 0.00024 -0.00001 0.00024 0.11414 D45 -2.01231 -0.00000 0.00043 -0.00011 0.00033 -2.01198 D46 2.20009 0.00000 0.00038 -0.00003 0.00035 2.20044 D47 2.36520 -0.00000 0.00036 -0.00012 0.00024 2.36545 D48 0.23899 -0.00000 0.00055 -0.00022 0.00033 0.23932 D49 -1.83180 -0.00000 0.00049 -0.00014 0.00035 -1.83144 D50 -2.97980 -0.00001 0.00059 -0.00016 0.00043 -2.97938 D51 1.14909 -0.00000 0.00044 -0.00005 0.00039 1.14948 D52 -0.92338 -0.00000 0.00057 -0.00008 0.00049 -0.92288 D53 -0.70569 -0.00001 0.00051 -0.00009 0.00041 -0.70527 D54 -2.85998 -0.00000 0.00036 0.00002 0.00038 -2.85961 D55 1.35074 -0.00000 0.00049 -0.00001 0.00048 1.35122 D56 1.36161 -0.00000 0.00049 -0.00012 0.00036 1.36198 D57 -0.79268 -0.00000 0.00034 -0.00001 0.00033 -0.79236 D58 -2.86515 0.00000 0.00047 -0.00004 0.00043 -2.86472 D59 3.00575 0.00001 0.00009 0.00031 0.00041 3.00615 D60 0.94748 0.00001 0.00007 0.00029 0.00036 0.94784 D61 -1.13164 0.00000 -0.00008 0.00025 0.00017 -1.13147 D62 0.74809 0.00001 0.00039 0.00015 0.00054 0.74863 D63 -1.31018 0.00000 0.00037 0.00013 0.00049 -1.30968 D64 2.89390 0.00000 0.00021 0.00008 0.00030 2.89419 D65 -1.33511 0.00001 0.00027 0.00019 0.00046 -1.33465 D66 2.88980 -0.00000 0.00025 0.00016 0.00041 2.89022 D67 0.81069 -0.00001 0.00010 0.00012 0.00022 0.81091 D68 -0.13406 0.00000 -0.00033 0.00006 -0.00027 -0.13433 D69 2.01362 0.00000 -0.00049 0.00016 -0.00033 2.01329 D70 -2.30268 0.00001 -0.00047 0.00013 -0.00034 -2.30302 D71 0.39685 -0.00000 -0.00121 -0.00000 -0.00121 0.39564 D72 2.52738 0.00000 -0.00135 0.00002 -0.00133 2.52605 D73 -1.68395 0.00000 -0.00138 0.00004 -0.00134 -1.68529 D74 2.53685 -0.00000 -0.00112 -0.00009 -0.00120 2.53565 D75 -1.61581 0.00000 -0.00126 -0.00006 -0.00132 -1.61713 D76 0.45605 0.00000 -0.00129 -0.00005 -0.00133 0.45471 D77 -1.64276 -0.00000 -0.00119 -0.00009 -0.00127 -1.64403 D78 0.48777 0.00000 -0.00133 -0.00006 -0.00139 0.48638 D79 2.55962 0.00000 -0.00136 -0.00005 -0.00140 2.55822 D80 0.06654 0.00000 0.00147 0.00006 0.00154 0.06808 D81 2.20487 -0.00000 0.00176 -0.00006 0.00171 2.20658 D82 -1.99231 0.00000 0.00181 -0.00002 0.00179 -1.99053 D83 -2.05601 -0.00000 0.00169 -0.00003 0.00166 -2.05435 D84 0.08233 -0.00001 0.00198 -0.00015 0.00183 0.08415 D85 2.16832 -0.00000 0.00202 -0.00011 0.00191 2.17023 D86 2.15185 0.00001 0.00171 0.00005 0.00177 2.15362 D87 -1.99300 0.00000 0.00200 -0.00007 0.00194 -1.99106 D88 0.09300 0.00000 0.00204 -0.00003 0.00202 0.09501 D89 -0.50653 -0.00001 -0.00116 -0.00014 -0.00129 -0.50782 D90 1.53390 0.00000 -0.00112 -0.00008 -0.00120 1.53270 D91 -2.64094 -0.00000 -0.00103 -0.00007 -0.00111 -2.64205 D92 -2.64836 -0.00001 -0.00139 -0.00003 -0.00142 -2.64979 D93 -0.60793 0.00000 -0.00135 0.00002 -0.00133 -0.60926 D94 1.50041 -0.00000 -0.00126 0.00003 -0.00124 1.49917 D95 1.55692 -0.00001 -0.00137 -0.00011 -0.00149 1.55543 D96 -2.68584 0.00000 -0.00134 -0.00006 -0.00139 -2.68723 D97 -0.57750 -0.00000 -0.00125 -0.00005 -0.00130 -0.57880 D98 -2.95606 0.00000 -0.00070 0.00013 -0.00057 -2.95663 D99 0.18346 0.00000 -0.00077 0.00015 -0.00062 0.18285 D100 -0.01957 -0.00000 0.00007 0.00000 0.00008 -0.01950 D101 3.11995 -0.00000 0.00001 0.00002 0.00003 3.11998 D102 2.97443 0.00000 0.00060 -0.00006 0.00055 2.97497 D103 -0.18595 0.00000 0.00063 -0.00013 0.00051 -0.18544 D104 0.02664 0.00000 -0.00013 0.00005 -0.00008 0.02656 D105 -3.13374 0.00000 -0.00010 -0.00002 -0.00012 -3.13385 D106 0.00264 -0.00000 0.00001 -0.00004 -0.00003 0.00261 D107 -3.13899 -0.00000 0.00005 -0.00006 -0.00000 -3.13900 D108 -3.13692 -0.00000 0.00008 -0.00006 0.00002 -3.13690 D109 0.00463 -0.00000 0.00012 -0.00007 0.00004 0.00468 D110 0.00825 0.00000 -0.00005 0.00003 -0.00002 0.00823 D111 -3.13856 0.00000 -0.00010 0.00012 0.00003 -3.13853 D112 -3.13330 0.00000 -0.00009 0.00004 -0.00004 -3.13334 D113 0.00307 0.00000 -0.00013 0.00014 0.00000 0.00308 D114 -0.00139 -0.00000 -0.00001 0.00002 0.00001 -0.00138 D115 3.13792 -0.00000 0.00002 0.00001 0.00003 3.13795 D116 -3.13777 -0.00000 0.00004 -0.00007 -0.00003 -3.13780 D117 0.00154 -0.00000 0.00007 -0.00009 -0.00002 0.00152 D118 -0.01666 -0.00000 0.00010 -0.00006 0.00004 -0.01662 D119 -3.13969 -0.00000 0.00007 0.00001 0.00008 -3.13962 D120 3.12721 -0.00000 0.00007 -0.00004 0.00002 3.12723 D121 0.00417 -0.00000 0.00004 0.00002 0.00006 0.00423 D122 3.06789 -0.00000 0.00039 -0.00019 0.00020 3.06810 D123 -0.07578 0.00000 0.00048 -0.00018 0.00030 -0.07548 D124 0.01924 0.00000 0.00008 0.00000 0.00008 0.01933 D125 -3.12443 0.00000 0.00017 0.00001 0.00018 -3.12425 D126 -3.07724 0.00000 -0.00039 0.00024 -0.00014 -3.07738 D127 0.03957 0.00000 -0.00033 0.00024 -0.00009 0.03949 D128 -0.02636 -0.00000 -0.00009 0.00006 -0.00003 -0.02638 D129 3.09045 -0.00000 -0.00003 0.00006 0.00003 3.09048 D130 0.00064 -0.00000 -0.00001 -0.00005 -0.00006 0.00058 D131 3.14118 -0.00000 0.00008 -0.00014 -0.00005 3.14113 D132 -3.13891 -0.00000 -0.00010 -0.00006 -0.00016 -3.13907 D133 0.00164 -0.00001 -0.00001 -0.00015 -0.00015 0.00148 D134 -0.01386 -0.00000 -0.00006 0.00004 -0.00002 -0.01388 D135 3.13560 -0.00000 -0.00006 0.00003 -0.00003 3.13557 D136 3.12879 0.00000 -0.00015 0.00012 -0.00003 3.12876 D137 -0.00494 0.00000 -0.00015 0.00011 -0.00004 -0.00497 D138 0.00677 0.00000 0.00005 0.00003 0.00008 0.00685 D139 -3.12652 0.00000 -0.00002 0.00009 0.00008 -3.12645 D140 3.14049 0.00000 0.00005 0.00004 0.00009 3.14058 D141 0.00719 0.00000 -0.00002 0.00010 0.00009 0.00728 D142 0.01370 -0.00000 0.00002 -0.00008 -0.00006 0.01364 D143 -3.10255 -0.00000 -0.00004 -0.00008 -0.00011 -3.10266 D144 -3.13613 -0.00000 0.00009 -0.00014 -0.00005 -3.13618 D145 0.03081 -0.00000 0.00003 -0.00014 -0.00011 0.03070 D146 -3.12246 0.00000 -0.00029 0.00020 -0.00010 -3.12256 D147 0.01155 0.00000 -0.00022 0.00016 -0.00005 0.01150 D148 0.00301 0.00000 0.00004 0.00007 0.00011 0.00312 D149 3.13702 0.00000 0.00012 0.00004 0.00015 3.13717 D150 -3.13641 -0.00001 0.00034 -0.00023 0.00010 -3.13631 D151 0.03069 -0.00001 0.00029 -0.00036 -0.00007 0.03062 D152 0.02160 -0.00000 -0.00000 -0.00010 -0.00011 0.02150 D153 -3.09448 -0.00001 -0.00005 -0.00023 -0.00028 -3.09476 D154 -0.02162 -0.00000 -0.00004 0.00001 -0.00003 -0.02165 D155 3.12267 -0.00000 -0.00007 0.00002 -0.00004 3.12263 D156 3.12750 0.00000 -0.00011 0.00005 -0.00007 3.12743 D157 -0.01139 0.00000 -0.00014 0.00006 -0.00009 -0.01148 D158 0.01559 -0.00000 0.00000 -0.00006 -0.00006 0.01552 D159 -3.13318 -0.00000 0.00005 -0.00007 -0.00002 -3.13321 D160 -3.12873 -0.00000 0.00003 -0.00007 -0.00004 -3.12877 D161 0.00569 -0.00000 0.00008 -0.00008 -0.00001 0.00569 D162 0.00891 0.00000 0.00003 0.00003 0.00007 0.00898 D163 3.13310 0.00000 0.00002 0.00005 0.00007 3.13317 D164 -3.12550 0.00000 -0.00001 0.00004 0.00003 -3.12548 D165 -0.00132 0.00000 -0.00002 0.00006 0.00003 -0.00129 D166 -0.02775 0.00000 -0.00003 0.00005 0.00002 -0.02772 D167 3.08829 0.00001 0.00002 0.00018 0.00020 3.08849 D168 3.13116 0.00000 -0.00002 0.00004 0.00001 3.13118 D169 -0.03599 0.00000 0.00003 0.00016 0.00019 -0.03580 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.008788 0.001800 NO RMS Displacement 0.001497 0.001200 NO Predicted change in Energy=-7.976628D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C24H25OP Framework group C1[X(C24H25OP)] Deg. of freedom 147 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 0.003546 0.037552 -0.199376 2 6 0 -0.852067 0.076978 -1.879912 3 6 0 -2.225003 0.204883 -1.229817 4 6 0 -3.180930 -0.997845 -1.375745 5 6 0 -4.537976 -0.483687 -0.839630 6 6 0 -4.477182 1.071010 -0.966316 7 6 0 -3.132709 1.370856 -1.660063 8 1 0 -3.249605 1.350689 -2.752508 9 1 0 -2.713630 2.346206 -1.391040 10 1 0 -5.328935 1.480304 -1.519847 11 1 0 -4.486049 1.527436 0.028337 12 1 0 -5.377612 -0.911498 -1.397862 13 1 0 -4.673352 -0.772962 0.207541 14 1 0 -2.812818 -1.884981 -0.851521 15 1 0 -3.265834 -1.256814 -2.439990 16 8 0 -1.773583 0.378385 0.122186 17 1 0 -0.659248 -0.802921 -2.500876 18 1 0 -0.521246 0.961834 -2.436946 19 6 0 1.732983 -0.182665 -1.054304 20 6 0 2.679595 0.845926 -1.172522 21 6 0 3.813676 0.708508 -1.981085 22 6 0 4.029853 -0.465868 -2.698326 23 6 0 3.095450 -1.500543 -2.608073 24 6 0 1.964416 -1.351724 -1.806498 25 1 0 1.254574 -2.175408 -1.754111 26 1 0 3.246455 -2.423034 -3.163809 27 1 0 4.911683 -0.574887 -3.324400 28 1 0 4.527355 1.526468 -2.046361 29 1 0 2.541424 1.776367 -0.631679 30 6 0 0.039878 -1.485618 0.877475 31 6 0 1.232460 -2.180237 1.147114 32 6 0 1.248636 -3.264957 2.024926 33 6 0 0.074208 -3.680527 2.652405 34 6 0 -1.113252 -2.991406 2.407200 35 6 0 -1.130120 -1.901283 1.536308 36 1 0 -2.040866 -1.341284 1.370366 37 1 0 -2.032899 -3.295647 2.900284 38 1 0 0.086786 -4.529067 3.331686 39 1 0 2.184216 -3.784423 2.215178 40 1 0 2.158618 -1.881153 0.672414 41 6 0 0.470891 1.500582 0.842774 42 6 0 1.515436 1.387285 1.772251 43 6 0 1.868080 2.467409 2.581421 44 6 0 1.197975 3.685623 2.454875 45 6 0 0.162442 3.809993 1.528291 46 6 0 -0.209523 2.720017 0.739252 47 1 0 -1.046448 2.809765 0.057506 48 1 0 -0.370279 4.752073 1.428102 49 1 0 1.477316 4.530061 3.079518 50 1 0 2.668278 2.356159 3.308435 51 1 0 2.054295 0.450098 1.872727 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2135475 0.1732934 0.1565008 Standard basis: 6-31G(d) (6D, 7F) There are 444 symmetry adapted cartesian basis functions of A symmetry. There are 444 symmetry adapted basis functions of A symmetry. 444 basis functions, 852 primitive gaussians, 444 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2522.4596909323 Hartrees. NAtoms= 51 NActive= 51 NUniq= 51 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= 444 RedAO= T EigKep= 4.77D-04 NBF= 444 NBsUse= 444 1.00D-06 EigRej= -1.00D+00 NBFU= 444 Initial guess from the checkpoint file: "/scratch/webmo-5066/610391/Gau-1195.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000033 0.000053 0.000069 Ang= -0.01 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) = -1346.14332352 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0083 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 0.000012594 0.000034063 0.000041855 2 6 0.000007018 -0.000020143 -0.000037097 3 6 0.000024757 0.000016173 0.000025968 4 6 -0.000006584 -0.000003247 0.000007580 5 6 -0.000014662 -0.000000980 0.000011084 6 6 0.000014413 0.000002767 -0.000023009 7 6 -0.000032149 -0.000004808 0.000009643 8 1 0.000002660 -0.000003147 0.000001050 9 1 0.000002398 -0.000000260 0.000002314 10 1 -0.000000825 0.000004451 -0.000001419 11 1 -0.000003242 0.000001069 0.000002530 12 1 0.000000030 -0.000007409 -0.000008595 13 1 0.000006302 -0.000000152 0.000002657 14 1 0.000000215 0.000001469 0.000009559 15 1 -0.000002085 -0.000001512 -0.000003675 16 8 -0.000018166 -0.000006611 -0.000024844 17 1 -0.000001642 0.000005404 0.000000786 18 1 0.000000005 -0.000000806 0.000004082 19 6 -0.000003808 0.000005471 -0.000013823 20 6 0.000002566 -0.000004768 -0.000000201 21 6 -0.000004575 0.000004568 -0.000002752 22 6 0.000004065 0.000005671 0.000000856 23 6 -0.000003513 -0.000006917 0.000003449 24 6 0.000014473 -0.000003375 0.000004979 25 1 0.000001956 -0.000004431 0.000000116 26 1 -0.000000037 0.000001946 -0.000001635 27 1 -0.000001541 -0.000003711 -0.000003317 28 1 -0.000000675 0.000000995 0.000004552 29 1 0.000000568 -0.000005899 0.000000806 30 6 -0.000019172 -0.000023462 -0.000020637 31 6 0.000010341 0.000017007 0.000006096 32 6 0.000005609 -0.000009856 -0.000009567 33 6 -0.000003721 -0.000000744 -0.000003666 34 6 0.000001311 0.000001354 0.000005643 35 6 0.000004587 0.000003246 0.000001545 36 1 -0.000003166 0.000003389 -0.000001010 37 1 0.000003259 0.000002321 -0.000004216 38 1 0.000000877 0.000001750 -0.000000496 39 1 -0.000001410 0.000001486 0.000003864 40 1 -0.000002717 0.000000146 -0.000002358 41 6 -0.000008879 -0.000011293 0.000013247 42 6 0.000012008 0.000008785 -0.000019603 43 6 -0.000013541 -0.000011747 0.000008270 44 6 0.000012499 0.000010329 0.000013833 45 6 0.000005826 0.000004826 -0.000018964 46 6 0.000000922 -0.000010511 0.000009479 47 1 -0.000000215 0.000012911 -0.000001527 48 1 -0.000000699 -0.000001869 0.000004315 49 1 -0.000000492 -0.000002964 -0.000000774 50 1 0.000000020 0.000004217 0.000001660 51 1 -0.000003765 -0.000005194 0.000001367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041855 RMS 0.000010192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026635 RMS 0.000004765 Search for a local minimum. Step number 57 out of a maximum of 306 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 49 50 51 52 53 54 55 56 57 DE= -7.67D-08 DEPred=-7.98D-08 R= 9.61D-01 Trust test= 9.61D-01 RLast= 1.09D-02 DXMaxT set to 1.28D+00 ITU= 0 0 0 0 1 1 1 1 1 1 1 0 -1 0 1 1 1 -1 1 1 ITU= 1 -1 1 -1 1 -1 1 1 1 -1 1 -1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00014 0.00038 0.00181 0.00341 0.00479 Eigenvalues --- 0.00840 0.01310 0.01634 0.01810 0.01909 Eigenvalues --- 0.01993 0.02077 0.02468 0.02595 0.02789 Eigenvalues --- 0.02807 0.02830 0.02843 0.02848 0.02854 Eigenvalues --- 0.02854 0.02855 0.02856 0.02856 0.02857 Eigenvalues --- 0.02857 0.02858 0.02859 0.02860 0.02863 Eigenvalues --- 0.02869 0.02878 0.02885 0.02932 0.02956 Eigenvalues --- 0.03079 0.03279 0.03930 0.04100 0.04215 Eigenvalues --- 0.04464 0.04699 0.04893 0.04955 0.05168 Eigenvalues --- 0.05391 0.05437 0.05637 0.05838 0.05987 Eigenvalues --- 0.06945 0.07084 0.07191 0.07310 0.07525 Eigenvalues --- 0.08781 0.09099 0.10561 0.11207 0.11507 Eigenvalues --- 0.12405 0.13293 0.14871 0.15506 0.15881 Eigenvalues --- 0.15973 0.15984 0.15998 0.15999 0.16001 Eigenvalues --- 0.16006 0.16011 0.16016 0.16066 0.16107 Eigenvalues --- 0.16133 0.16202 0.16252 0.18277 0.19480 Eigenvalues --- 0.19941 0.20662 0.21902 0.21983 0.21995 Eigenvalues --- 0.22002 0.22020 0.22071 0.22257 0.22541 Eigenvalues --- 0.23389 0.23787 0.25083 0.26378 0.27030 Eigenvalues --- 0.27356 0.27715 0.28787 0.29258 0.29748 Eigenvalues --- 0.30598 0.30935 0.31544 0.31959 0.31982 Eigenvalues --- 0.32001 0.32068 0.32103 0.32188 0.32273 Eigenvalues --- 0.32359 0.32452 0.32793 0.33149 0.33239 Eigenvalues --- 0.33245 0.33246 0.33251 0.33255 0.33258 Eigenvalues --- 0.33264 0.33272 0.33394 0.33836 0.34180 Eigenvalues --- 0.34583 0.34839 0.36468 0.42257 0.50418 Eigenvalues --- 0.50571 0.50872 0.51023 0.51102 0.51873 Eigenvalues --- 0.55545 0.55929 0.56161 0.56613 0.56678 Eigenvalues --- 0.56683 0.56764 0.56814 0.56836 0.57025 Eigenvalues --- 0.57173 0.57814 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-1.12927158D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.85289 -0.48126 -0.44475 0.07313 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00171643 RMS(Int)= 0.00000095 Iteration 2 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.56444 -0.00002 -0.00004 -0.00008 -0.00012 3.56432 R2 3.47307 -0.00002 0.00054 -0.00021 0.00032 3.47339 R3 3.66935 -0.00001 -0.00011 0.00003 -0.00008 3.66927 R4 3.52573 0.00001 0.00003 0.00001 0.00004 3.52577 R5 3.50744 -0.00001 -0.00008 -0.00006 -0.00015 3.50729 R6 2.88079 -0.00001 0.00002 -0.00000 0.00002 2.88080 R7 2.06750 0.00000 -0.00001 -0.00001 -0.00002 2.06748 R8 2.07242 -0.00000 0.00001 0.00000 0.00001 2.07243 R9 2.91634 0.00001 0.00003 0.00001 0.00004 2.91638 R10 2.90830 -0.00002 0.00000 -0.00006 -0.00006 2.90824 R11 2.71345 0.00002 -0.00010 0.00006 -0.00004 2.71341 R12 2.92349 0.00000 0.00007 0.00001 0.00008 2.92357 R13 2.06779 -0.00001 0.00000 -0.00001 -0.00000 2.06778 R14 2.07603 -0.00000 -0.00000 -0.00001 -0.00001 2.07602 R15 2.94993 0.00001 0.00003 0.00001 0.00004 2.94997 R16 2.06978 -0.00001 0.00000 -0.00001 -0.00000 2.06977 R17 2.06886 -0.00000 0.00000 -0.00000 0.00000 2.06886 R18 2.91459 -0.00000 -0.00007 -0.00000 -0.00007 2.91452 R19 2.06957 -0.00000 -0.00000 -0.00000 -0.00000 2.06957 R20 2.06814 -0.00000 0.00000 -0.00001 -0.00001 2.06813 R21 2.07656 -0.00000 0.00001 -0.00000 0.00000 2.07656 R22 2.06950 -0.00000 -0.00000 0.00000 0.00000 2.06950 R23 2.65104 -0.00001 -0.00002 -0.00001 -0.00003 2.65101 R24 2.66314 -0.00001 0.00000 -0.00000 -0.00000 2.66314 R25 2.64480 0.00001 0.00002 0.00000 0.00002 2.64482 R26 2.05044 -0.00000 -0.00000 -0.00001 -0.00001 2.05043 R27 2.63231 0.00000 -0.00001 -0.00000 -0.00002 2.63229 R28 2.05508 -0.00000 0.00000 -0.00000 -0.00000 2.05508 R29 2.64008 0.00001 0.00002 0.00000 0.00002 2.64010 R30 2.05405 -0.00000 0.00000 -0.00000 -0.00000 2.05405 R31 2.63473 0.00000 -0.00001 -0.00000 -0.00001 2.63472 R32 2.05506 -0.00000 0.00000 -0.00000 -0.00000 2.05505 R33 2.05718 0.00000 -0.00000 0.00001 0.00000 2.05718 R34 2.65737 -0.00001 0.00005 -0.00003 0.00001 2.65738 R35 2.65621 -0.00001 0.00001 -0.00001 -0.00000 2.65621 R36 2.63712 0.00001 -0.00002 0.00002 -0.00001 2.63712 R37 2.04629 0.00000 -0.00002 0.00001 -0.00001 2.04628 R38 2.63595 -0.00000 0.00002 -0.00001 0.00001 2.63597 R39 2.05394 -0.00000 0.00000 -0.00000 -0.00000 2.05394 R40 2.63552 0.00000 -0.00002 0.00001 -0.00001 2.63551 R41 2.05416 -0.00000 0.00000 -0.00001 -0.00000 2.05416 R42 2.63690 -0.00000 0.00002 -0.00002 0.00000 2.63690 R43 2.05402 -0.00000 0.00000 -0.00000 -0.00000 2.05402 R44 2.04457 -0.00000 0.00000 0.00000 0.00001 2.04458 R45 2.65090 0.00001 -0.00007 0.00002 -0.00005 2.65085 R46 2.64609 0.00001 0.00004 -0.00001 0.00003 2.64612 R47 2.63600 -0.00001 0.00005 -0.00003 0.00002 2.63603 R48 2.05171 0.00001 -0.00000 0.00002 0.00002 2.05173 R49 2.63825 0.00001 -0.00004 0.00002 -0.00002 2.63823 R50 2.05385 -0.00000 0.00000 -0.00000 -0.00000 2.05385 R51 2.63639 -0.00001 0.00004 -0.00002 0.00003 2.63642 R52 2.05389 -0.00000 0.00000 -0.00000 -0.00000 2.05388 R53 2.63817 0.00001 -0.00005 0.00001 -0.00003 2.63814 R54 2.05394 -0.00000 0.00000 -0.00001 -0.00000 2.05393 R55 2.04691 -0.00000 0.00003 0.00001 0.00003 2.04694 A1 1.28011 0.00000 -0.00009 0.00004 -0.00005 1.28006 A2 1.58491 -0.00000 0.00023 0.00007 0.00030 1.58520 A3 2.14139 0.00001 -0.00014 0.00020 0.00006 2.14145 A4 2.21180 0.00000 -0.00022 -0.00013 -0.00035 2.21145 A5 2.85530 0.00000 0.00009 0.00015 0.00024 2.85553 A6 1.64010 0.00000 0.00005 -0.00011 -0.00005 1.64004 A7 1.56985 -0.00001 -0.00025 0.00002 -0.00023 1.56962 A8 1.71549 -0.00000 0.00000 -0.00006 -0.00006 1.71543 A9 1.68338 0.00001 -0.00002 0.00002 0.00000 1.68338 A10 1.89077 -0.00001 0.00028 -0.00008 0.00020 1.89097 A11 1.60114 0.00000 0.00007 -0.00001 0.00006 1.60120 A12 1.99207 0.00000 0.00001 0.00018 0.00019 1.99226 A13 1.90982 -0.00000 -0.00008 -0.00011 -0.00019 1.90963 A14 2.05809 0.00000 0.00002 0.00009 0.00011 2.05821 A15 2.00489 -0.00000 -0.00005 -0.00009 -0.00014 2.00474 A16 1.88331 -0.00000 0.00002 -0.00005 -0.00003 1.88328 A17 2.03997 0.00000 -0.00013 0.00007 -0.00006 2.03991 A18 2.06636 -0.00000 0.00008 0.00001 0.00009 2.06646 A19 1.69969 -0.00001 0.00005 -0.00005 -0.00000 1.69968 A20 1.77080 0.00000 -0.00004 0.00002 -0.00003 1.77077 A21 1.95837 0.00000 0.00011 -0.00003 0.00008 1.95844 A22 1.93596 0.00000 -0.00006 -0.00003 -0.00009 1.93588 A23 1.82509 -0.00001 0.00011 -0.00005 0.00006 1.82516 A24 1.95861 0.00000 -0.00005 0.00004 -0.00001 1.95860 A25 1.89989 0.00000 -0.00004 0.00001 -0.00003 1.89986 A26 1.98070 -0.00000 0.00002 -0.00001 0.00001 1.98071 A27 1.92438 0.00000 0.00001 0.00001 0.00002 1.92440 A28 1.87443 -0.00000 -0.00005 0.00000 -0.00005 1.87438 A29 1.84285 -0.00000 -0.00003 0.00002 -0.00001 1.84285 A30 1.94552 0.00000 -0.00008 0.00001 -0.00007 1.94544 A31 1.93063 0.00000 0.00020 -0.00002 0.00018 1.93081 A32 1.95789 0.00000 -0.00005 0.00001 -0.00004 1.95785 A33 1.92367 -0.00000 0.00005 -0.00001 0.00004 1.92371 A34 1.86450 -0.00000 -0.00008 -0.00001 -0.00009 1.86441 A35 1.83804 -0.00000 -0.00007 -0.00002 -0.00009 1.83795 A36 1.96377 0.00000 0.00009 0.00001 0.00010 1.96387 A37 1.91908 0.00000 -0.00007 0.00002 -0.00004 1.91903 A38 1.95839 -0.00000 0.00015 -0.00002 0.00013 1.95852 A39 1.91217 0.00000 -0.00016 -0.00001 -0.00017 1.91201 A40 1.87255 -0.00000 0.00005 0.00002 0.00006 1.87261 A41 1.81430 0.00000 -0.00021 -0.00000 -0.00021 1.81408 A42 1.90368 0.00000 0.00014 -0.00001 0.00013 1.90381 A43 1.96100 -0.00000 -0.00000 0.00003 0.00003 1.96102 A44 1.92930 0.00000 0.00008 -0.00003 0.00005 1.92935 A45 1.97821 -0.00001 -0.00009 0.00002 -0.00007 1.97814 A46 1.87682 0.00000 0.00008 -0.00000 0.00008 1.87690 A47 1.68791 -0.00000 -0.00011 0.00002 -0.00009 1.68781 A48 2.15909 0.00002 0.00010 0.00010 0.00020 2.15929 A49 2.06616 -0.00003 -0.00000 -0.00012 -0.00012 2.06604 A50 2.04029 0.00001 0.00003 0.00001 0.00004 2.04033 A51 2.12171 -0.00000 -0.00002 -0.00000 -0.00003 2.12168 A52 2.09532 -0.00000 0.00002 -0.00002 0.00001 2.09533 A53 2.06616 0.00001 -0.00000 0.00002 0.00002 2.06618 A54 2.10134 -0.00000 0.00001 -0.00001 0.00000 2.10134 A55 2.08587 0.00000 -0.00002 0.00001 -0.00000 2.08586 A56 2.09597 -0.00000 0.00001 -0.00001 0.00000 2.09598 A57 2.07982 0.00000 0.00000 0.00001 0.00001 2.07984 A58 2.10255 -0.00000 0.00000 -0.00000 0.00000 2.10255 A59 2.10080 -0.00000 -0.00001 -0.00001 -0.00001 2.10079 A60 2.09515 -0.00000 -0.00001 -0.00001 -0.00001 2.09514 A61 2.09711 -0.00000 0.00000 -0.00001 -0.00000 2.09711 A62 2.09092 0.00000 0.00000 0.00002 0.00002 2.09093 A63 2.12778 -0.00000 -0.00001 -0.00000 -0.00001 2.12776 A64 2.08851 -0.00000 0.00001 -0.00001 0.00000 2.08852 A65 2.06675 0.00000 -0.00000 0.00001 0.00001 2.06675 A66 2.12993 0.00001 0.00004 0.00003 0.00007 2.13000 A67 2.08949 -0.00002 0.00002 -0.00009 -0.00007 2.08942 A68 2.06006 0.00001 -0.00004 0.00005 0.00002 2.06007 A69 2.11110 -0.00001 0.00001 -0.00004 -0.00003 2.11108 A70 2.10002 0.00001 0.00000 0.00003 0.00003 2.10006 A71 2.07206 0.00000 -0.00002 0.00001 -0.00001 2.07205 A72 2.09992 0.00000 0.00002 0.00000 0.00002 2.09994 A73 2.08470 -0.00000 -0.00000 -0.00002 -0.00002 2.08468 A74 2.09856 0.00000 -0.00001 0.00001 -0.00000 2.09856 A75 2.08354 -0.00000 -0.00002 0.00002 -0.00001 2.08353 A76 2.09894 0.00000 -0.00000 -0.00000 -0.00001 2.09893 A77 2.10068 0.00000 0.00003 -0.00001 0.00001 2.10070 A78 2.10139 -0.00000 0.00002 -0.00002 0.00000 2.10139 A79 2.09708 0.00000 0.00001 0.00001 0.00002 2.09710 A80 2.08469 -0.00000 -0.00003 0.00000 -0.00002 2.08467 A81 2.11006 -0.00000 0.00001 -0.00002 -0.00000 2.11005 A82 2.06658 -0.00000 -0.00003 0.00000 -0.00003 2.06655 A83 2.10628 0.00000 0.00002 0.00002 0.00004 2.10632 A84 2.08962 -0.00000 0.00007 -0.00001 0.00006 2.08968 A85 2.12069 0.00001 -0.00009 0.00001 -0.00009 2.12060 A86 2.07276 -0.00000 0.00003 0.00000 0.00003 2.07279 A87 2.10606 0.00000 -0.00001 -0.00000 -0.00002 2.10604 A88 2.09509 -0.00000 -0.00001 -0.00001 -0.00002 2.09507 A89 2.08202 0.00000 0.00003 0.00001 0.00004 2.08205 A90 2.09641 0.00000 -0.00000 0.00000 0.00000 2.09641 A91 2.08852 -0.00000 -0.00001 -0.00000 -0.00001 2.08851 A92 2.09826 -0.00000 0.00001 -0.00000 0.00001 2.09826 A93 2.08778 0.00000 0.00001 0.00000 0.00001 2.08779 A94 2.09728 -0.00000 0.00002 -0.00002 -0.00000 2.09727 A95 2.09811 0.00000 -0.00002 0.00002 -0.00001 2.09810 A96 2.09849 -0.00000 -0.00000 -0.00000 -0.00000 2.09849 A97 2.09704 0.00000 -0.00002 0.00003 0.00001 2.09705 A98 2.08752 -0.00000 0.00002 -0.00002 -0.00000 2.08752 A99 2.10444 -0.00000 -0.00001 -0.00000 -0.00002 2.10443 A100 2.08764 0.00001 0.00005 0.00004 0.00009 2.08773 A101 2.09082 -0.00001 -0.00003 -0.00004 -0.00007 2.09075 D1 -0.10505 -0.00000 -0.00030 -0.00000 -0.00030 -0.10535 D2 -2.23084 -0.00000 -0.00037 -0.00016 -0.00052 -2.23137 D3 1.94023 -0.00000 -0.00034 -0.00013 -0.00047 1.93976 D4 3.11162 -0.00000 -0.00011 -0.00019 -0.00030 3.11132 D5 0.98583 -0.00000 -0.00018 -0.00034 -0.00052 0.98531 D6 -1.12629 -0.00000 -0.00016 -0.00031 -0.00047 -1.12676 D7 1.35942 0.00000 -0.00024 -0.00018 -0.00042 1.35900 D8 -0.76637 -0.00000 -0.00031 -0.00034 -0.00065 -0.76701 D9 -2.87848 -0.00000 -0.00029 -0.00031 -0.00060 -2.87908 D10 -1.44948 0.00000 0.00001 -0.00012 -0.00012 -1.44959 D11 2.70792 0.00000 -0.00006 -0.00028 -0.00034 2.70758 D12 0.59580 0.00000 -0.00004 -0.00025 -0.00029 0.59551 D13 0.11228 -0.00000 0.00032 -0.00000 0.00032 0.11260 D14 0.38108 -0.00000 0.00109 -0.00053 0.00056 0.38164 D15 -2.03416 -0.00001 0.00048 -0.00024 0.00024 -2.03393 D16 2.35753 0.00000 0.00021 -0.00016 0.00005 2.35758 D17 1.82335 -0.00000 0.00180 -0.00007 0.00174 1.82509 D18 -1.11096 0.00000 0.00104 -0.00002 0.00101 -1.10995 D19 1.56606 0.00000 0.00108 0.00044 0.00152 1.56758 D20 -1.36825 0.00000 0.00031 0.00048 0.00079 -1.36746 D21 -2.30913 0.00001 0.00171 0.00014 0.00185 -2.30729 D22 1.03974 0.00001 0.00094 0.00018 0.00112 1.04087 D23 -0.39529 -0.00001 0.00199 0.00005 0.00204 -0.39324 D24 2.95359 -0.00000 0.00122 0.00009 0.00132 2.95491 D25 1.97312 -0.00000 -0.00052 -0.00011 -0.00063 1.97249 D26 -1.26282 -0.00000 -0.00033 -0.00015 -0.00048 -1.26330 D27 -3.04064 0.00000 -0.00057 -0.00016 -0.00073 -3.04137 D28 0.00660 0.00000 -0.00038 -0.00020 -0.00058 0.00602 D29 0.29164 0.00000 -0.00077 -0.00019 -0.00096 0.29068 D30 -2.94430 -0.00000 -0.00057 -0.00024 -0.00081 -2.94511 D31 -1.44784 -0.00000 -0.00080 -0.00018 -0.00098 -1.44882 D32 1.59940 -0.00000 -0.00061 -0.00022 -0.00083 1.59857 D33 -2.71369 -0.00000 -0.00253 0.00006 -0.00247 -2.71616 D34 0.44427 -0.00000 -0.00283 0.00015 -0.00268 0.44159 D35 2.36515 -0.00001 -0.00227 -0.00005 -0.00232 2.36283 D36 -0.76007 -0.00000 -0.00258 0.00005 -0.00253 -0.76261 D37 -1.04064 -0.00000 -0.00229 0.00013 -0.00216 -1.04280 D38 2.11732 0.00000 -0.00260 0.00023 -0.00237 2.11495 D39 0.72166 -0.00000 -0.00225 0.00006 -0.00219 0.71946 D40 -2.40357 -0.00000 -0.00256 0.00015 -0.00240 -2.40597 D41 -1.95627 -0.00000 0.00029 0.00003 0.00031 -1.95596 D42 2.20079 -0.00000 0.00039 -0.00008 0.00032 2.20110 D43 0.13002 -0.00000 0.00039 -0.00001 0.00038 0.13041 D44 0.11414 0.00000 0.00035 0.00026 0.00061 0.11475 D45 -2.01198 -0.00000 0.00046 0.00016 0.00061 -2.01137 D46 2.20044 0.00000 0.00045 0.00023 0.00068 2.20112 D47 2.36545 -0.00000 0.00035 0.00018 0.00053 2.36598 D48 0.23932 -0.00000 0.00046 0.00007 0.00053 0.23986 D49 -1.83144 -0.00000 0.00046 0.00014 0.00060 -1.83084 D50 -2.97938 -0.00001 0.00034 -0.00012 0.00023 -2.97915 D51 1.14948 -0.00000 0.00027 -0.00009 0.00018 1.14966 D52 -0.92288 -0.00000 0.00039 -0.00012 0.00027 -0.92262 D53 -0.70527 -0.00001 0.00033 -0.00004 0.00029 -0.70498 D54 -2.85961 -0.00000 0.00026 -0.00001 0.00025 -2.85936 D55 1.35122 -0.00000 0.00037 -0.00004 0.00033 1.35155 D56 1.36198 -0.00000 0.00028 -0.00007 0.00021 1.36218 D57 -0.79236 0.00000 0.00021 -0.00005 0.00016 -0.79219 D58 -2.86472 0.00000 0.00033 -0.00008 0.00025 -2.86447 D59 3.00615 0.00001 0.00042 0.00017 0.00059 3.00674 D60 0.94784 0.00001 0.00037 0.00021 0.00058 0.94842 D61 -1.13147 0.00000 0.00017 0.00020 0.00038 -1.13109 D62 0.74863 0.00001 0.00057 0.00005 0.00062 0.74924 D63 -1.30968 0.00000 0.00052 0.00009 0.00061 -1.30908 D64 2.89419 0.00000 0.00032 0.00008 0.00041 2.89460 D65 -1.33465 0.00000 0.00049 0.00008 0.00058 -1.33408 D66 2.89022 -0.00000 0.00045 0.00012 0.00057 2.89079 D67 0.81091 -0.00000 0.00025 0.00012 0.00037 0.81127 D68 -0.13433 0.00000 -0.00038 0.00000 -0.00038 -0.13471 D69 2.01329 0.00000 -0.00045 0.00004 -0.00041 2.01288 D70 -2.30302 0.00001 -0.00048 0.00003 -0.00045 -2.30347 D71 0.39564 -0.00000 -0.00111 0.00001 -0.00109 0.39454 D72 2.52605 0.00000 -0.00124 0.00005 -0.00119 2.52486 D73 -1.68529 0.00000 -0.00126 0.00003 -0.00123 -1.68652 D74 2.53565 0.00000 -0.00108 0.00002 -0.00106 2.53459 D75 -1.61713 0.00000 -0.00120 0.00005 -0.00115 -1.61828 D76 0.45471 0.00000 -0.00123 0.00004 -0.00119 0.45352 D77 -1.64403 -0.00000 -0.00113 0.00002 -0.00110 -1.64514 D78 0.48638 0.00000 -0.00125 0.00006 -0.00120 0.48518 D79 2.55822 0.00000 -0.00128 0.00004 -0.00124 2.55698 D80 0.06808 0.00000 0.00146 -0.00001 0.00145 0.06953 D81 2.20658 -0.00000 0.00165 -0.00004 0.00161 2.20819 D82 -1.99053 0.00000 0.00172 0.00001 0.00172 -1.98880 D83 -2.05435 -0.00000 0.00161 -0.00004 0.00157 -2.05279 D84 0.08415 -0.00000 0.00180 -0.00007 0.00172 0.08588 D85 2.17023 -0.00000 0.00186 -0.00003 0.00184 2.17207 D86 2.15362 0.00000 0.00171 -0.00002 0.00168 2.15530 D87 -1.99106 0.00000 0.00190 -0.00006 0.00184 -1.98922 D88 0.09501 0.00000 0.00197 -0.00001 0.00195 0.09697 D89 -0.50782 -0.00001 -0.00126 -0.00002 -0.00128 -0.50910 D90 1.53270 -0.00000 -0.00117 -0.00005 -0.00122 1.53148 D91 -2.64205 -0.00000 -0.00107 -0.00006 -0.00113 -2.64318 D92 -2.64979 -0.00001 -0.00141 -0.00000 -0.00141 -2.65120 D93 -0.60926 0.00000 -0.00132 -0.00004 -0.00136 -0.61062 D94 1.49917 -0.00000 -0.00122 -0.00005 -0.00127 1.49791 D95 1.55543 -0.00000 -0.00146 -0.00001 -0.00147 1.55396 D96 -2.68723 0.00000 -0.00137 -0.00004 -0.00141 -2.68864 D97 -0.57880 -0.00000 -0.00127 -0.00005 -0.00132 -0.58011 D98 -2.95663 0.00000 -0.00068 0.00009 -0.00059 -2.95722 D99 0.18285 0.00000 -0.00072 0.00009 -0.00063 0.18221 D100 -0.01950 -0.00000 0.00007 0.00004 0.00011 -0.01939 D101 3.11998 -0.00000 0.00003 0.00003 0.00006 3.12005 D102 2.97497 0.00000 0.00064 -0.00004 0.00060 2.97557 D103 -0.18544 -0.00000 0.00062 -0.00009 0.00053 -0.18491 D104 0.02656 0.00000 -0.00009 -0.00001 -0.00010 0.02646 D105 -3.13385 -0.00000 -0.00011 -0.00006 -0.00017 -3.13402 D106 0.00261 -0.00000 -0.00001 -0.00003 -0.00005 0.00256 D107 -3.13900 -0.00000 0.00000 -0.00005 -0.00005 -3.13905 D108 -3.13690 -0.00000 0.00002 -0.00003 -0.00000 -3.13691 D109 0.00468 -0.00000 0.00004 -0.00005 -0.00001 0.00467 D110 0.00823 0.00000 -0.00003 0.00000 -0.00003 0.00820 D111 -3.13853 0.00000 0.00001 0.00004 0.00005 -3.13848 D112 -3.13334 0.00000 -0.00005 0.00002 -0.00003 -3.13337 D113 0.00308 0.00000 -0.00001 0.00006 0.00005 0.00313 D114 -0.00138 -0.00000 0.00002 0.00002 0.00004 -0.00134 D115 3.13795 0.00000 0.00003 0.00002 0.00004 3.13799 D116 -3.13780 -0.00000 -0.00002 -0.00002 -0.00004 -3.13784 D117 0.00152 -0.00000 -0.00001 -0.00002 -0.00003 0.00149 D118 -0.01662 -0.00000 0.00004 -0.00002 0.00003 -0.01659 D119 -3.13962 0.00000 0.00006 0.00003 0.00009 -3.13952 D120 3.12723 -0.00000 0.00003 -0.00001 0.00002 3.12725 D121 0.00423 0.00000 0.00006 0.00004 0.00009 0.00432 D122 3.06810 -0.00000 0.00028 -0.00009 0.00018 3.06828 D123 -0.07548 -0.00000 0.00039 -0.00013 0.00026 -0.07521 D124 0.01933 0.00000 0.00009 -0.00004 0.00004 0.01937 D125 -3.12425 0.00000 0.00020 -0.00008 0.00012 -3.12413 D126 -3.07738 0.00000 -0.00022 0.00010 -0.00012 -3.07750 D127 0.03949 0.00000 -0.00015 0.00011 -0.00003 0.03945 D128 -0.02638 0.00000 -0.00003 0.00006 0.00003 -0.02636 D129 3.09048 -0.00000 0.00004 0.00007 0.00011 3.09059 D130 0.00058 -0.00000 -0.00006 -0.00000 -0.00006 0.00051 D131 3.14113 -0.00000 -0.00004 -0.00006 -0.00010 3.14103 D132 -3.13907 -0.00000 -0.00017 0.00003 -0.00014 -3.13921 D133 0.00148 -0.00000 -0.00015 -0.00002 -0.00017 0.00131 D134 -0.01388 0.00000 -0.00002 0.00003 0.00001 -0.01387 D135 3.13557 0.00000 -0.00003 0.00001 -0.00002 3.13555 D136 3.12876 0.00000 -0.00005 0.00009 0.00004 3.12880 D137 -0.00497 0.00000 -0.00005 0.00007 0.00002 -0.00496 D138 0.00685 0.00000 0.00008 -0.00002 0.00006 0.00691 D139 -3.12645 0.00000 0.00007 0.00001 0.00007 -3.12637 D140 3.14058 0.00000 0.00008 0.00000 0.00009 3.14067 D141 0.00728 0.00000 0.00007 0.00003 0.00010 0.00738 D142 0.01364 -0.00000 -0.00005 -0.00003 -0.00008 0.01356 D143 -3.10266 0.00000 -0.00012 -0.00004 -0.00016 -3.10283 D144 -3.13618 -0.00000 -0.00004 -0.00005 -0.00009 -3.13628 D145 0.03070 -0.00000 -0.00011 -0.00007 -0.00018 0.03052 D146 -3.12256 0.00000 -0.00018 0.00007 -0.00011 -3.12267 D147 0.01150 0.00000 -0.00013 0.00005 -0.00009 0.01141 D148 0.00312 0.00000 0.00012 -0.00002 0.00010 0.00321 D149 3.13717 -0.00000 0.00016 -0.00004 0.00012 3.13729 D150 -3.13631 -0.00000 0.00019 -0.00010 0.00009 -3.13622 D151 0.03062 -0.00001 0.00002 -0.00015 -0.00012 0.03049 D152 0.02150 -0.00000 -0.00011 -0.00001 -0.00012 0.02138 D153 -3.09476 -0.00000 -0.00028 -0.00005 -0.00033 -3.09509 D154 -0.02165 0.00000 -0.00004 0.00004 0.00000 -0.02164 D155 3.12263 0.00000 -0.00005 0.00005 -0.00001 3.12263 D156 3.12743 0.00000 -0.00008 0.00006 -0.00002 3.12741 D157 -0.01148 0.00000 -0.00010 0.00007 -0.00003 -0.01151 D158 0.01552 -0.00000 -0.00006 -0.00003 -0.00008 0.01544 D159 -3.13321 -0.00000 -0.00002 -0.00005 -0.00007 -3.13327 D160 -3.12877 -0.00000 -0.00004 -0.00004 -0.00008 -3.12885 D161 0.00569 -0.00000 0.00000 -0.00006 -0.00006 0.00563 D162 0.00898 0.00000 0.00007 -0.00000 0.00006 0.00904 D163 3.13317 0.00000 0.00007 -0.00000 0.00006 3.13323 D164 -3.12548 0.00000 0.00003 0.00002 0.00004 -3.12543 D165 -0.00129 0.00000 0.00003 0.00002 0.00005 -0.00124 D166 -0.02772 0.00000 0.00002 0.00002 0.00004 -0.02768 D167 3.08849 0.00000 0.00019 0.00007 0.00026 3.08874 D168 3.13118 0.00000 0.00002 0.00002 0.00004 3.13122 D169 -0.03580 0.00000 0.00019 0.00007 0.00025 -0.03554 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.009206 0.001800 NO RMS Displacement 0.001716 0.001200 NO Predicted change in Energy=-5.532661D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C24H25OP Framework group C1[X(C24H25OP)] Deg. of freedom 147 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 0.003627 0.037631 -0.199575 2 6 0 -0.852071 0.077310 -1.879992 3 6 0 -2.225016 0.205059 -1.229862 4 6 0 -3.180696 -0.997909 -1.375663 5 6 0 -4.538007 -0.483965 -0.839900 6 6 0 -4.476940 1.070837 -0.965412 7 6 0 -3.133021 1.370753 -1.660116 8 1 0 -3.250574 1.350229 -2.752485 9 1 0 -2.713996 2.346257 -1.391559 10 1 0 -5.329129 1.480889 -1.517706 11 1 0 -4.484526 1.526420 0.029632 12 1 0 -5.377335 -0.911225 -1.399013 13 1 0 -4.674232 -0.774023 0.206944 14 1 0 -2.812466 -1.884855 -0.851202 15 1 0 -3.265319 -1.257151 -2.439860 16 8 0 -1.773582 0.378894 0.122070 17 1 0 -0.659204 -0.802290 -2.501350 18 1 0 -0.521326 0.962429 -2.436669 19 6 0 1.733165 -0.182956 -1.054102 20 6 0 2.681003 0.844693 -1.170461 21 6 0 3.815572 0.706846 -1.978283 22 6 0 4.031011 -0.467028 -2.696552 23 6 0 3.095418 -1.500793 -2.608070 24 6 0 1.963921 -1.351539 -1.807241 25 1 0 1.253182 -2.174534 -1.756154 26 1 0 3.245874 -2.422889 -3.164606 27 1 0 4.913232 -0.576402 -3.322013 28 1 0 4.530202 1.524084 -2.042165 29 1 0 2.543422 1.774720 -0.628767 30 6 0 0.039580 -1.485487 0.877398 31 6 0 1.231812 -2.180956 1.146425 32 6 0 1.247618 -3.265734 2.024168 33 6 0 0.073205 -3.680472 2.652240 34 6 0 -1.113865 -2.990462 2.407681 35 6 0 -1.130391 -1.900327 1.536794 36 1 0 -2.040827 -1.339713 1.371207 37 1 0 -2.033479 -3.293986 2.901266 38 1 0 0.085515 -4.529070 3.331450 39 1 0 2.182905 -3.785924 2.213878 40 1 0 2.157979 -1.882468 0.671375 41 6 0 0.470880 1.500840 0.842227 42 6 0 1.513488 1.387028 1.773773 43 6 0 1.866014 2.467460 2.582604 44 6 0 1.197757 3.686421 2.453641 45 6 0 0.164206 3.811316 1.524896 46 6 0 -0.207672 2.721111 0.736164 47 1 0 -1.043006 2.811488 0.052526 48 1 0 -0.367045 4.754016 1.422767 49 1 0 1.476978 4.531060 3.078063 50 1 0 2.664677 2.355837 3.311246 51 1 0 2.050917 0.449212 1.876116 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2135676 0.1733126 0.1564831 Standard basis: 6-31G(d) (6D, 7F) There are 444 symmetry adapted cartesian basis functions of A symmetry. There are 444 symmetry adapted basis functions of A symmetry. 444 basis functions, 852 primitive gaussians, 444 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2522.4756191888 Hartrees. NAtoms= 51 NActive= 51 NUniq= 51 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= 444 RedAO= T EigKep= 4.77D-04 NBF= 444 NBsUse= 444 1.00D-06 EigRej= -1.00D+00 NBFU= 444 Initial guess from the checkpoint file: "/scratch/webmo-5066/610391/Gau-1195.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000076 0.000095 0.000076 Ang= 0.02 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) = -1346.14332359 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0083 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 0.000032239 0.000015437 0.000036313 2 6 0.000006136 -0.000006574 -0.000031641 3 6 0.000014856 0.000011198 0.000022812 4 6 -0.000010543 -0.000007894 0.000001875 5 6 -0.000000174 0.000005700 0.000009305 6 6 0.000002672 -0.000003528 -0.000011598 7 6 -0.000012031 -0.000004498 -0.000000138 8 1 -0.000000351 -0.000002411 0.000001566 9 1 0.000000703 0.000001580 0.000002097 10 1 -0.000002075 0.000002213 0.000001679 11 1 -0.000001695 0.000000294 0.000000710 12 1 -0.000000365 -0.000002065 -0.000003018 13 1 0.000000468 0.000001401 -0.000001017 14 1 0.000002775 0.000000815 0.000005457 15 1 0.000000948 -0.000003023 -0.000000877 16 8 -0.000041741 -0.000001074 -0.000020294 17 1 -0.000001496 0.000003228 0.000003026 18 1 -0.000002103 -0.000000045 0.000005398 19 6 0.000003995 -0.000003705 -0.000009746 20 6 -0.000001668 0.000003582 0.000002191 21 6 0.000001112 0.000003138 -0.000003631 22 6 0.000000635 0.000000644 0.000001524 23 6 -0.000003449 -0.000003466 0.000002187 24 6 0.000008628 -0.000001400 0.000006275 25 1 0.000001312 -0.000004220 -0.000000772 26 1 -0.000000761 0.000001094 -0.000001474 27 1 -0.000000999 -0.000001832 -0.000001554 28 1 -0.000001197 0.000001078 0.000003815 29 1 -0.000001104 -0.000005173 0.000000250 30 6 -0.000020507 -0.000014317 -0.000017145 31 6 0.000017792 0.000019815 0.000006007 32 6 0.000003329 -0.000017559 -0.000009491 33 6 -0.000010378 0.000005157 -0.000004991 34 6 0.000009083 0.000004380 0.000006547 35 6 0.000005270 -0.000002248 0.000001236 36 1 -0.000003344 0.000002554 -0.000002316 37 1 0.000000220 0.000000108 -0.000002269 38 1 0.000002021 0.000000642 -0.000001993 39 1 -0.000000265 0.000000790 0.000001480 40 1 -0.000002810 0.000001515 0.000001515 41 6 0.000004252 -0.000001563 0.000010699 42 6 0.000003642 0.000006309 -0.000020765 43 6 -0.000013119 -0.000011745 0.000008158 44 6 0.000014623 0.000010651 0.000013789 45 6 0.000006856 0.000006310 -0.000021733 46 6 -0.000012187 -0.000012949 0.000011056 47 1 0.000001121 0.000007089 -0.000002937 48 1 -0.000000172 -0.000000885 0.000003086 49 1 -0.000000280 -0.000001513 -0.000000754 50 1 0.000000251 0.000004230 0.000000584 51 1 -0.000000127 -0.000007264 -0.000000481 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041741 RMS 0.000009211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030923 RMS 0.000004439 Search for a local minimum. Step number 58 out of a maximum of 306 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 49 50 51 52 53 54 55 56 57 58 DE= -7.90D-08 DEPred=-5.53D-08 R= 1.43D+00 Trust test= 1.43D+00 RLast= 1.16D-02 DXMaxT set to 1.28D+00 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 0 -1 0 1 1 1 -1 1 ITU= 1 1 -1 1 -1 1 -1 1 1 1 -1 1 -1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00015 0.00037 0.00188 0.00299 0.00485 Eigenvalues --- 0.00820 0.01309 0.01623 0.01791 0.01913 Eigenvalues --- 0.01989 0.02072 0.02408 0.02599 0.02782 Eigenvalues --- 0.02790 0.02815 0.02843 0.02848 0.02853 Eigenvalues --- 0.02855 0.02855 0.02856 0.02857 0.02857 Eigenvalues --- 0.02857 0.02858 0.02859 0.02860 0.02861 Eigenvalues --- 0.02867 0.02876 0.02883 0.02916 0.02956 Eigenvalues --- 0.03085 0.03270 0.03887 0.04160 0.04232 Eigenvalues --- 0.04433 0.04707 0.04883 0.04959 0.05177 Eigenvalues --- 0.05412 0.05446 0.05626 0.05834 0.05986 Eigenvalues --- 0.06931 0.07085 0.07178 0.07334 0.07531 Eigenvalues --- 0.08784 0.09086 0.10537 0.11209 0.11507 Eigenvalues --- 0.11980 0.13157 0.14864 0.15448 0.15882 Eigenvalues --- 0.15948 0.15989 0.15998 0.15999 0.16001 Eigenvalues --- 0.16008 0.16012 0.16016 0.16059 0.16107 Eigenvalues --- 0.16132 0.16175 0.16225 0.18534 0.19631 Eigenvalues --- 0.19970 0.20784 0.21619 0.21980 0.21991 Eigenvalues --- 0.22014 0.22023 0.22099 0.22261 0.22479 Eigenvalues --- 0.23273 0.23755 0.24764 0.26464 0.26966 Eigenvalues --- 0.27398 0.27801 0.28567 0.29207 0.29819 Eigenvalues --- 0.30477 0.30914 0.31441 0.31953 0.31967 Eigenvalues --- 0.32002 0.32041 0.32115 0.32189 0.32261 Eigenvalues --- 0.32363 0.32454 0.32675 0.33099 0.33239 Eigenvalues --- 0.33244 0.33246 0.33250 0.33253 0.33259 Eigenvalues --- 0.33263 0.33270 0.33384 0.33840 0.34119 Eigenvalues --- 0.34508 0.34642 0.36396 0.42569 0.50420 Eigenvalues --- 0.50586 0.50814 0.51056 0.51119 0.51737 Eigenvalues --- 0.55597 0.56031 0.56175 0.56579 0.56660 Eigenvalues --- 0.56741 0.56757 0.56814 0.56858 0.57081 Eigenvalues --- 0.57168 0.57873 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-4.74549135D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.37014 -0.29119 -0.02527 -0.05369 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00086743 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.56432 -0.00001 -0.00004 -0.00009 -0.00013 3.56419 R2 3.47339 -0.00003 0.00018 -0.00018 0.00000 3.47340 R3 3.66927 -0.00001 -0.00004 -0.00000 -0.00005 3.66922 R4 3.52577 0.00001 0.00001 0.00007 0.00009 3.52586 R5 3.50729 0.00000 -0.00007 0.00000 -0.00006 3.50723 R6 2.88080 -0.00001 0.00001 0.00001 0.00002 2.88082 R7 2.06748 0.00000 -0.00001 0.00000 -0.00001 2.06748 R8 2.07243 0.00000 0.00001 0.00001 0.00001 2.07245 R9 2.91638 0.00001 0.00002 0.00001 0.00003 2.91641 R10 2.90824 -0.00001 -0.00002 -0.00004 -0.00006 2.90818 R11 2.71341 0.00001 -0.00003 0.00006 0.00003 2.71343 R12 2.92357 0.00000 0.00003 -0.00000 0.00003 2.92360 R13 2.06778 -0.00000 -0.00000 -0.00000 -0.00001 2.06778 R14 2.07602 -0.00000 -0.00000 -0.00000 -0.00001 2.07601 R15 2.94997 -0.00000 0.00002 -0.00001 0.00001 2.94998 R16 2.06977 -0.00000 -0.00000 -0.00000 -0.00000 2.06977 R17 2.06886 -0.00000 0.00000 0.00000 0.00000 2.06886 R18 2.91452 -0.00000 -0.00003 0.00000 -0.00003 2.91449 R19 2.06957 0.00000 -0.00000 0.00000 0.00000 2.06957 R20 2.06813 -0.00000 -0.00000 -0.00000 -0.00001 2.06812 R21 2.07656 -0.00000 0.00000 -0.00000 0.00000 2.07656 R22 2.06950 0.00000 0.00000 0.00000 0.00000 2.06950 R23 2.65101 -0.00000 -0.00001 -0.00000 -0.00002 2.65099 R24 2.66314 -0.00000 -0.00000 0.00000 -0.00000 2.66314 R25 2.64482 0.00000 0.00001 0.00000 0.00001 2.64484 R26 2.05043 -0.00000 -0.00001 -0.00000 -0.00001 2.05042 R27 2.63229 0.00000 -0.00001 0.00001 -0.00000 2.63229 R28 2.05508 -0.00000 -0.00000 -0.00000 -0.00000 2.05508 R29 2.64010 0.00000 0.00001 0.00000 0.00001 2.64011 R30 2.05405 -0.00000 -0.00000 0.00000 0.00000 2.05405 R31 2.63472 0.00000 -0.00001 0.00000 -0.00000 2.63472 R32 2.05505 -0.00000 -0.00000 0.00000 -0.00000 2.05505 R33 2.05718 0.00000 0.00000 0.00001 0.00001 2.05719 R34 2.65738 -0.00001 0.00001 -0.00002 -0.00001 2.65737 R35 2.65621 -0.00000 -0.00000 0.00001 0.00001 2.65622 R36 2.63712 0.00001 -0.00000 0.00002 0.00002 2.63713 R37 2.04628 0.00000 -0.00000 -0.00000 -0.00001 2.04627 R38 2.63597 -0.00001 0.00001 -0.00001 -0.00000 2.63596 R39 2.05394 -0.00000 0.00000 0.00000 0.00000 2.05394 R40 2.63551 0.00001 -0.00001 0.00001 0.00001 2.63552 R41 2.05416 -0.00000 -0.00000 0.00000 -0.00000 2.05416 R42 2.63690 -0.00001 0.00000 -0.00001 -0.00000 2.63690 R43 2.05402 -0.00000 0.00000 0.00000 0.00000 2.05402 R44 2.04458 -0.00000 0.00000 -0.00001 -0.00000 2.04457 R45 2.65085 0.00001 -0.00003 0.00002 -0.00000 2.65084 R46 2.64612 -0.00000 0.00001 -0.00000 0.00001 2.64613 R47 2.63603 -0.00001 0.00002 -0.00002 0.00000 2.63603 R48 2.05173 0.00000 0.00001 0.00000 0.00001 2.05174 R49 2.63823 0.00001 -0.00001 0.00002 0.00000 2.63823 R50 2.05385 -0.00000 -0.00000 0.00000 -0.00000 2.05385 R51 2.63642 -0.00001 0.00002 -0.00002 -0.00000 2.63642 R52 2.05388 -0.00000 -0.00000 0.00000 -0.00000 2.05388 R53 2.63814 0.00001 -0.00002 0.00002 0.00000 2.63814 R54 2.05393 -0.00000 -0.00000 -0.00000 -0.00000 2.05393 R55 2.04694 -0.00000 0.00002 -0.00000 0.00001 2.04695 A1 1.28006 0.00000 -0.00003 0.00004 0.00001 1.28007 A2 1.58520 -0.00001 0.00014 -0.00002 0.00011 1.58531 A3 2.14145 0.00001 0.00000 0.00020 0.00021 2.14166 A4 2.21145 0.00001 -0.00015 -0.00013 -0.00028 2.21117 A5 2.85553 -0.00000 0.00010 0.00004 0.00014 2.85568 A6 1.64004 0.00000 -0.00002 -0.00001 -0.00003 1.64001 A7 1.56962 -0.00000 -0.00011 0.00004 -0.00007 1.56955 A8 1.71543 0.00000 -0.00002 -0.00005 -0.00008 1.71535 A9 1.68338 0.00001 -0.00000 -0.00000 -0.00000 1.68338 A10 1.89097 -0.00002 0.00011 -0.00005 0.00006 1.89103 A11 1.60120 -0.00000 0.00003 -0.00000 0.00002 1.60122 A12 1.99226 0.00000 0.00007 0.00010 0.00017 1.99243 A13 1.90963 0.00000 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3.00674 0.00001 0.00025 0.00006 0.00030 3.00704 D60 0.94842 0.00001 0.00024 0.00009 0.00032 0.94874 D61 -1.13109 0.00001 0.00014 0.00008 0.00023 -1.13087 D62 0.74924 0.00000 0.00028 -0.00002 0.00026 0.74950 D63 -1.30908 0.00000 0.00027 0.00001 0.00028 -1.30880 D64 2.89460 0.00000 0.00018 0.00000 0.00018 2.89478 D65 -1.33408 -0.00000 0.00025 -0.00000 0.00025 -1.33382 D66 2.89079 -0.00000 0.00025 0.00003 0.00027 2.89106 D67 0.81127 -0.00000 0.00015 0.00002 0.00017 0.81145 D68 -0.13471 0.00000 -0.00018 0.00001 -0.00017 -0.13488 D69 2.01288 0.00000 -0.00021 0.00002 -0.00018 2.01269 D70 -2.30347 0.00001 -0.00022 0.00004 -0.00018 -2.30366 D71 0.39454 -0.00000 -0.00050 0.00003 -0.00047 0.39407 D72 2.52486 0.00000 -0.00055 0.00005 -0.00050 2.52436 D73 -1.68652 0.00000 -0.00057 0.00005 -0.00052 -1.68705 D74 2.53459 0.00000 -0.00049 0.00000 -0.00048 2.53410 D75 -1.61828 0.00000 -0.00053 0.00002 -0.00051 -1.61879 D76 0.45352 0.00000 -0.00055 0.00002 -0.00053 0.45298 D77 -1.64514 -0.00000 -0.00051 0.00001 -0.00050 -1.64563 D78 0.48518 0.00000 -0.00055 0.00003 -0.00052 0.48466 D79 2.55698 0.00000 -0.00057 0.00003 -0.00055 2.55643 D80 0.06953 0.00000 0.00067 -0.00006 0.00061 0.07014 D81 2.20819 -0.00000 0.00075 -0.00011 0.00063 2.20882 D82 -1.98880 0.00000 0.00079 -0.00008 0.00071 -1.98810 D83 -2.05279 -0.00000 0.00072 -0.00009 0.00064 -2.05215 D84 0.08588 -0.00000 0.00080 -0.00015 0.00066 0.08654 D85 2.17207 -0.00000 0.00085 -0.00012 0.00073 2.17280 D86 2.15530 0.00000 0.00078 -0.00009 0.00069 2.15598 D87 -1.98922 -0.00000 0.00085 -0.00014 0.00071 -1.98851 D88 0.09697 0.00000 0.00090 -0.00012 0.00078 0.09775 D89 -0.50910 -0.00000 -0.00059 0.00005 -0.00053 -0.50964 D90 1.53148 -0.00000 -0.00055 0.00004 -0.00052 1.53097 D91 -2.64318 -0.00000 -0.00051 0.00002 -0.00049 -2.64367 D92 -2.65120 -0.00000 -0.00065 0.00009 -0.00056 -2.65176 D93 -0.61062 0.00000 -0.00062 0.00008 -0.00054 -0.61116 D94 1.49791 -0.00000 -0.00058 0.00006 -0.00051 1.49740 D95 1.55396 -0.00000 -0.00067 0.00008 -0.00059 1.55337 D96 -2.68864 0.00000 -0.00064 0.00007 -0.00057 -2.68921 D97 -0.58011 -0.00000 -0.00060 0.00005 -0.00055 -0.58066 D98 -2.95722 0.00001 -0.00030 0.00007 -0.00023 -2.95745 D99 0.18221 0.00000 -0.00032 0.00009 -0.00023 0.18198 D100 -0.01939 -0.00000 0.00005 0.00001 0.00006 -0.01933 D101 3.12005 -0.00000 0.00003 0.00003 0.00006 3.12010 D102 2.97557 0.00000 0.00030 -0.00003 0.00026 2.97584 D103 -0.18491 -0.00000 0.00027 -0.00007 0.00020 -0.18471 D104 0.02646 0.00000 -0.00005 0.00001 -0.00004 0.02642 D105 -3.13402 -0.00000 -0.00008 -0.00003 -0.00011 -3.13413 D106 0.00256 -0.00000 -0.00002 -0.00001 -0.00003 0.00253 D107 -3.13905 -0.00000 -0.00002 -0.00004 -0.00005 -3.13910 D108 -3.13691 -0.00000 0.00000 -0.00003 -0.00003 -3.13693 D109 0.00467 -0.00000 0.00000 -0.00005 -0.00005 0.00462 D110 0.00820 0.00000 -0.00002 -0.00000 -0.00002 0.00819 D111 -3.13848 0.00000 0.00002 0.00002 0.00004 -3.13844 D112 -3.13337 0.00000 -0.00002 0.00002 0.00000 -3.13337 D113 0.00313 0.00000 0.00001 0.00005 0.00006 0.00319 D114 -0.00134 0.00000 0.00002 0.00002 0.00004 -0.00130 D115 3.13799 0.00000 0.00002 0.00001 0.00003 3.13802 D116 -3.13784 -0.00000 -0.00001 -0.00001 -0.00002 -3.13786 D117 0.00149 -0.00000 -0.00001 -0.00001 -0.00003 0.00146 D118 -0.01659 -0.00000 0.00002 -0.00002 -0.00000 -0.01660 D119 -3.13952 0.00000 0.00004 0.00002 0.00006 -3.13946 D120 3.12725 -0.00000 0.00001 -0.00001 -0.00000 3.12725 D121 0.00432 0.00000 0.00004 0.00003 0.00007 0.00439 D122 3.06828 -0.00000 0.00010 -0.00014 -0.00003 3.06825 D123 -0.07521 -0.00000 0.00014 -0.00015 -0.00000 -0.07522 D124 0.01937 -0.00000 0.00003 -0.00004 -0.00001 0.01936 D125 -3.12413 -0.00000 0.00007 -0.00005 0.00002 -3.12411 D126 -3.07750 0.00000 -0.00007 0.00014 0.00007 -3.07743 D127 0.03945 0.00000 -0.00003 0.00013 0.00010 0.03955 D128 -0.02636 0.00000 0.00001 0.00004 0.00005 -0.02631 D129 3.09059 -0.00000 0.00004 0.00004 0.00008 3.09067 D130 0.00051 0.00000 -0.00003 0.00000 -0.00002 0.00049 D131 3.14103 -0.00000 -0.00004 -0.00003 -0.00007 3.14096 D132 -3.13921 0.00000 -0.00007 0.00002 -0.00005 -3.13926 D133 0.00131 -0.00000 -0.00008 -0.00002 -0.00010 0.00121 D134 -0.01387 0.00000 0.00000 0.00002 0.00002 -0.01385 D135 3.13555 0.00000 -0.00001 0.00002 0.00001 3.13556 D136 3.12880 0.00000 0.00001 0.00006 0.00006 3.12887 D137 -0.00496 0.00000 -0.00000 0.00006 0.00005 -0.00490 D138 0.00691 -0.00000 0.00003 -0.00001 0.00002 0.00693 D139 -3.12637 0.00000 0.00003 0.00000 0.00004 -3.12634 D140 3.14067 -0.00000 0.00004 -0.00001 0.00003 3.14069 D141 0.00738 0.00000 0.00004 0.00000 0.00005 0.00743 D142 0.01356 0.00000 -0.00003 -0.00002 -0.00005 0.01351 D143 -3.10283 0.00000 -0.00007 -0.00001 -0.00009 -3.10291 D144 -3.13628 -0.00000 -0.00004 -0.00004 -0.00007 -3.13635 D145 0.03052 0.00000 -0.00008 -0.00003 -0.00011 0.03041 D146 -3.12267 0.00000 -0.00007 0.00006 -0.00001 -3.12268 D147 0.01141 -0.00000 -0.00005 0.00001 -0.00004 0.01137 D148 0.00321 -0.00000 0.00005 0.00000 0.00005 0.00327 D149 3.13729 -0.00000 0.00006 -0.00004 0.00002 3.13731 D150 -3.13622 -0.00000 0.00006 -0.00008 -0.00002 -3.13624 D151 0.03049 -0.00000 -0.00003 -0.00012 -0.00015 0.03034 D152 0.02138 -0.00000 -0.00005 -0.00003 -0.00008 0.02130 D153 -3.09509 -0.00000 -0.00015 -0.00007 -0.00022 -3.09531 D154 -0.02164 0.00000 -0.00000 0.00002 0.00001 -0.02163 D155 3.12263 0.00000 -0.00001 0.00003 0.00002 3.12265 D156 3.12741 0.00000 -0.00002 0.00006 0.00005 3.12746 D157 -0.01151 0.00000 -0.00002 0.00007 0.00005 -0.01145 D158 0.01544 -0.00000 -0.00004 -0.00002 -0.00005 0.01538 D159 -3.13327 -0.00000 -0.00003 -0.00003 -0.00006 -3.13333 D160 -3.12885 -0.00000 -0.00003 -0.00003 -0.00006 -3.12891 D161 0.00563 -0.00000 -0.00002 -0.00005 -0.00007 0.00556 D162 0.00904 -0.00000 0.00003 -0.00000 0.00003 0.00907 D163 3.13323 -0.00000 0.00003 0.00000 0.00003 3.13326 D164 -3.12543 0.00000 0.00002 0.00001 0.00003 -3.12540 D165 -0.00124 0.00000 0.00002 0.00002 0.00004 -0.00120 D166 -0.02768 0.00000 0.00002 0.00003 0.00004 -0.02764 D167 3.08874 0.00000 0.00011 0.00007 0.00018 3.08893 D168 3.13122 0.00000 0.00002 0.00002 0.00004 3.13125 D169 -0.03554 0.00000 0.00011 0.00006 0.00018 -0.03536 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.004693 0.001800 NO RMS Displacement 0.000867 0.001200 YES Predicted change in Energy=-2.359790D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C24H25OP Framework group C1[X(C24H25OP)] Deg. of freedom 147 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 0.003607 0.037647 -0.199699 2 6 0 -0.852109 0.077665 -1.880022 3 6 0 -2.225081 0.205021 -1.229851 4 6 0 -3.180501 -0.998159 -1.375766 5 6 0 -4.537960 -0.484545 -0.840010 6 6 0 -4.476982 1.070328 -0.964752 7 6 0 -3.133358 1.370553 -1.659858 8 1 0 -3.251249 1.350048 -2.752191 9 1 0 -2.714467 2.346130 -1.391352 10 1 0 -5.329409 1.480678 -1.516457 11 1 0 -4.484064 1.525396 0.030527 12 1 0 -5.377138 -0.911576 -1.399519 13 1 0 -4.674441 -0.775132 0.206655 14 1 0 -2.812101 -1.885049 -0.851336 15 1 0 -3.265017 -1.257376 -2.439975 16 8 0 -1.773601 0.378789 0.122089 17 1 0 -0.659090 -0.801581 -2.501829 18 1 0 -0.521539 0.963102 -2.436312 19 6 0 1.733182 -0.182885 -1.054110 20 6 0 2.681568 0.844350 -1.169532 21 6 0 3.816305 0.706421 -1.977117 22 6 0 4.031356 -0.467129 -2.696030 23 6 0 3.095234 -1.500500 -2.608432 24 6 0 1.963574 -1.351149 -1.807853 25 1 0 1.252434 -2.173844 -1.757394 26 1 0 3.245419 -2.422338 -3.165465 27 1 0 4.913719 -0.576585 -3.321277 28 1 0 4.531359 1.523340 -2.040323 29 1 0 2.544288 1.774096 -0.627286 30 6 0 0.039698 -1.485503 0.877304 31 6 0 1.231907 -2.181108 1.146054 32 6 0 1.247782 -3.265856 2.023846 33 6 0 0.073482 -3.680396 2.652255 34 6 0 -1.113561 -2.990235 2.407968 35 6 0 -1.130169 -1.900166 1.537004 36 1 0 -2.040576 -1.339470 1.371544 37 1 0 -2.033082 -3.293577 2.901840 38 1 0 0.085857 -4.528961 3.331505 39 1 0 2.183039 -3.786198 2.213290 40 1 0 2.158004 -1.882758 0.670788 41 6 0 0.470703 1.500942 0.841991 42 6 0 1.512343 1.386915 1.774588 43 6 0 1.864696 2.467472 2.583328 44 6 0 1.197243 3.686757 2.453251 45 6 0 0.164692 3.811882 1.523426 46 6 0 -0.207015 2.721579 0.734744 47 1 0 -1.041522 2.812291 0.050131 48 1 0 -0.365924 4.754840 1.420389 49 1 0 1.476311 4.531462 3.077652 50 1 0 2.662603 2.355698 3.312773 51 1 0 2.049115 0.448816 1.877832 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2135724 0.1733200 0.1564808 Standard basis: 6-31G(d) (6D, 7F) There are 444 symmetry adapted cartesian basis functions of A symmetry. There are 444 symmetry adapted basis functions of A symmetry. 444 basis functions, 852 primitive gaussians, 444 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2522.4850252965 Hartrees. NAtoms= 51 NActive= 51 NUniq= 51 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= 444 RedAO= T EigKep= 4.77D-04 NBF= 444 NBsUse= 444 1.00D-06 EigRej= -1.00D+00 NBFU= 444 Initial guess from the checkpoint file: "/scratch/webmo-5066/610391/Gau-1195.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000016 0.000022 -0.000020 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) = -1346.14332363 A.U. after 7 cycles NFock= 7 Conv=0.71D-08 -V/T= 2.0083 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 0.000030726 0.000007262 0.000011386 2 6 0.000007899 0.000004022 -0.000013569 3 6 0.000000662 0.000003262 0.000012530 4 6 -0.000007915 -0.000004750 -0.000003416 5 6 0.000007606 0.000003570 0.000006753 6 6 -0.000004548 -0.000003187 -0.000002698 7 6 0.000002274 -0.000003905 -0.000003164 8 1 -0.000003030 -0.000001130 0.000000786 9 1 -0.000000365 0.000001805 0.000002292 10 1 -0.000001178 -0.000000135 0.000001472 11 1 -0.000000616 -0.000000797 -0.000000399 12 1 -0.000000875 -0.000000193 -0.000000066 13 1 -0.000001010 0.000001721 -0.000001555 14 1 0.000001943 0.000000482 0.000002733 15 1 0.000001657 -0.000002177 0.000000096 16 8 -0.000042201 -0.000000203 -0.000005450 17 1 0.000000865 -0.000001307 0.000002614 18 1 -0.000003346 -0.000000841 0.000004246 19 6 0.000003434 -0.000009873 -0.000003526 20 6 -0.000003299 0.000005862 0.000002292 21 6 0.000003077 0.000000668 -0.000001444 22 6 -0.000000959 -0.000002151 0.000000901 23 6 -0.000001153 -0.000001025 0.000000402 24 6 0.000000998 -0.000001157 0.000002972 25 1 0.000000477 -0.000001855 -0.000001301 26 1 -0.000000558 0.000000118 -0.000001353 27 1 -0.000000064 -0.000000474 -0.000000184 28 1 -0.000000959 0.000000329 0.000002087 29 1 -0.000001655 -0.000003100 0.000000234 30 6 -0.000010560 -0.000004802 -0.000009914 31 6 0.000015310 0.000014321 0.000003656 32 6 0.000001295 -0.000013705 -0.000005551 33 6 -0.000009022 0.000006799 -0.000004109 34 6 0.000009497 0.000004802 0.000005118 35 6 0.000003123 -0.000002328 0.000001158 36 1 -0.000000750 0.000001415 -0.000002703 37 1 -0.000001439 -0.000000518 -0.000000437 38 1 0.000002384 0.000000329 -0.000002263 39 1 0.000001158 0.000000565 -0.000000578 40 1 -0.000003342 0.000004441 0.000003414 41 6 0.000010709 0.000001800 0.000001920 42 6 0.000000138 0.000002742 -0.000013715 43 6 -0.000008453 -0.000006734 0.000005783 44 6 0.000010131 0.000006735 0.000009137 45 6 0.000004113 0.000004956 -0.000013912 46 6 -0.000015383 -0.000009503 0.000006698 47 1 0.000001939 0.000001711 -0.000000706 48 1 -0.000000184 -0.000000117 0.000002126 49 1 -0.000000079 -0.000000013 0.000000332 50 1 0.000000408 0.000002886 0.000000521 51 1 0.000001124 -0.000006624 -0.000001644 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042201 RMS 0.000006577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028619 RMS 0.000003433 Search for a local minimum. Step number 59 out of a maximum of 306 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 49 50 51 52 53 54 55 56 57 58 59 DE= -3.91D-08 DEPred=-2.36D-08 R= 1.66D+00 Trust test= 1.66D+00 RLast= 5.62D-03 DXMaxT set to 1.28D+00 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 0 -1 0 1 1 1 -1 ITU= 1 1 1 -1 1 -1 1 -1 1 1 1 -1 1 -1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00014 0.00031 0.00187 0.00319 0.00506 Eigenvalues --- 0.00805 0.01319 0.01604 0.01780 0.01908 Eigenvalues --- 0.01994 0.02050 0.02413 0.02597 0.02691 Eigenvalues --- 0.02795 0.02818 0.02846 0.02849 0.02852 Eigenvalues --- 0.02855 0.02855 0.02856 0.02857 0.02857 Eigenvalues --- 0.02857 0.02858 0.02859 0.02859 0.02860 Eigenvalues --- 0.02869 0.02878 0.02882 0.02907 0.02959 Eigenvalues --- 0.03088 0.03270 0.03722 0.04159 0.04214 Eigenvalues --- 0.04463 0.04722 0.04885 0.04965 0.05180 Eigenvalues --- 0.05408 0.05434 0.05653 0.05954 0.06069 Eigenvalues --- 0.06953 0.07087 0.07202 0.07348 0.07527 Eigenvalues --- 0.08774 0.09074 0.10135 0.11216 0.11337 Eigenvalues --- 0.11522 0.13429 0.14871 0.15499 0.15847 Eigenvalues --- 0.15915 0.15990 0.15997 0.15999 0.16002 Eigenvalues --- 0.16006 0.16016 0.16018 0.16047 0.16103 Eigenvalues --- 0.16123 0.16141 0.16236 0.18703 0.19171 Eigenvalues --- 0.19892 0.20107 0.21571 0.21980 0.21994 Eigenvalues --- 0.22015 0.22029 0.22093 0.22198 0.22581 Eigenvalues --- 0.23399 0.23825 0.25283 0.26487 0.26951 Eigenvalues --- 0.27444 0.27980 0.28278 0.29124 0.29824 Eigenvalues --- 0.29985 0.30757 0.31432 0.31949 0.31966 Eigenvalues --- 0.31998 0.32056 0.32155 0.32193 0.32271 Eigenvalues --- 0.32355 0.32420 0.32622 0.33104 0.33239 Eigenvalues --- 0.33245 0.33246 0.33250 0.33254 0.33259 Eigenvalues --- 0.33263 0.33270 0.33386 0.33862 0.33978 Eigenvalues --- 0.34287 0.34715 0.36417 0.43102 0.50406 Eigenvalues --- 0.50569 0.50835 0.51043 0.51246 0.51690 Eigenvalues --- 0.55326 0.55903 0.56180 0.56201 0.56665 Eigenvalues --- 0.56733 0.56759 0.56814 0.56863 0.56920 Eigenvalues --- 0.57144 0.57657 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-3.14377269D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.80356 -0.80356 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00080424 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.56419 0.00000 -0.00010 0.00003 -0.00007 3.56412 R2 3.47340 -0.00003 0.00000 -0.00011 -0.00011 3.47329 R3 3.66922 -0.00001 -0.00004 -0.00001 -0.00005 3.66917 R4 3.52586 -0.00001 0.00007 -0.00003 0.00004 3.52590 R5 3.50723 0.00000 -0.00005 -0.00001 -0.00006 3.50717 R6 2.88082 -0.00001 0.00001 -0.00000 0.00001 2.88083 R7 2.06748 0.00000 -0.00000 -0.00000 -0.00001 2.06747 R8 2.07245 -0.00000 0.00001 -0.00000 0.00001 2.07246 R9 2.91641 0.00000 0.00002 -0.00000 0.00002 2.91643 R10 2.90818 -0.00000 -0.00005 0.00001 -0.00004 2.90813 R11 2.71343 0.00000 0.00002 -0.00000 0.00002 2.71345 R12 2.92360 0.00000 0.00003 0.00000 0.00003 2.92363 R13 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0.00002 0.00329 D149 3.13731 -0.00000 0.00002 -0.00005 -0.00003 3.13728 D150 -3.13624 0.00000 -0.00001 0.00006 0.00005 -3.13619 D151 0.03034 -0.00000 -0.00012 0.00006 -0.00007 0.03027 D152 0.02130 0.00000 -0.00006 0.00001 -0.00005 0.02124 D153 -3.09531 0.00000 -0.00018 0.00000 -0.00017 -3.09548 D154 -0.02163 0.00000 0.00001 0.00001 0.00002 -0.02160 D155 3.12265 0.00000 0.00002 0.00002 0.00003 3.12268 D156 3.12746 0.00000 0.00004 0.00004 0.00008 3.12753 D157 -0.01145 0.00000 0.00004 0.00004 0.00008 -0.01137 D158 0.01538 0.00000 -0.00004 0.00000 -0.00004 0.01534 D159 -3.13333 -0.00000 -0.00005 -0.00000 -0.00005 -3.13338 D160 -3.12891 0.00000 -0.00005 0.00000 -0.00005 -3.12895 D161 0.00556 -0.00000 -0.00005 -0.00001 -0.00006 0.00550 D162 0.00907 -0.00000 0.00002 -0.00001 0.00001 0.00908 D163 3.13326 -0.00000 0.00002 -0.00001 0.00001 3.13328 D164 -3.12540 0.00000 0.00003 -0.00000 0.00002 -3.12538 D165 -0.00120 0.00000 0.00003 -0.00000 0.00003 -0.00118 D166 -0.02764 -0.00000 0.00003 0.00001 0.00004 -0.02760 D167 3.08893 0.00000 0.00015 0.00001 0.00016 3.08909 D168 3.13125 -0.00000 0.00003 0.00000 0.00003 3.13129 D169 -0.03536 0.00000 0.00014 0.00001 0.00015 -0.03521 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.004415 0.001800 NO RMS Displacement 0.000804 0.001200 YES Predicted change in Energy=-1.571896D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C24H25OP Framework group C1[X(C24H25OP)] Deg. of freedom 147 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 0.003553 0.037658 -0.199803 2 6 0 -0.852227 0.078053 -1.880041 3 6 0 -2.225194 0.204979 -1.229767 4 6 0 -3.180389 -0.998376 -1.375844 5 6 0 -4.537944 -0.485115 -0.839947 6 6 0 -4.477148 1.069809 -0.964062 7 6 0 -3.133740 1.370408 -1.659406 8 1 0 -3.251862 1.350055 -2.751717 9 1 0 -2.714990 2.346021 -1.390811 10 1 0 -5.329759 1.480319 -1.515363 11 1 0 -4.483959 1.524462 0.031405 12 1 0 -5.377041 -0.912015 -1.399673 13 1 0 -4.674469 -0.776136 0.206591 14 1 0 -2.811805 -1.885272 -0.851559 15 1 0 -3.264893 -1.257452 -2.440086 16 8 0 -1.773610 0.378547 0.122175 17 1 0 -0.659102 -0.800851 -2.502292 18 1 0 -0.521845 0.963791 -2.435975 19 6 0 1.733146 -0.182755 -1.054148 20 6 0 2.681986 0.844140 -1.168742 21 6 0 3.816833 0.706202 -1.976180 22 6 0 4.031539 -0.467026 -2.695717 23 6 0 3.094992 -1.500083 -2.608882 24 6 0 1.963225 -1.350711 -1.808467 25 1 0 1.251763 -2.173165 -1.758547 26 1 0 3.244944 -2.421673 -3.166388 27 1 0 4.913991 -0.576496 -3.320833 28 1 0 4.532236 1.522860 -2.038795 29 1 0 2.544980 1.773602 -0.625945 30 6 0 0.039881 -1.485540 0.877162 31 6 0 1.232130 -2.181168 1.145606 32 6 0 1.248181 -3.265899 2.023434 33 6 0 0.074029 -3.680366 2.652153 34 6 0 -1.113064 -2.990185 2.408129 35 6 0 -1.129852 -1.900153 1.537131 36 1 0 -2.040281 -1.339450 1.371821 37 1 0 -2.032467 -3.293481 2.902247 38 1 0 0.086545 -4.528902 3.331436 39 1 0 2.183460 -3.786293 2.212623 40 1 0 2.158114 -1.882874 0.670083 41 6 0 0.470508 1.500981 0.841854 42 6 0 1.511242 1.386712 1.775434 43 6 0 1.863470 2.467383 2.584070 44 6 0 1.196808 3.686994 2.452943 45 6 0 0.165186 3.812355 1.522127 46 6 0 -0.206398 2.721962 0.733504 47 1 0 -1.040148 2.812999 0.047998 48 1 0 -0.364817 4.755563 1.418242 49 1 0 1.475769 4.531759 3.077310 50 1 0 2.660672 2.355454 3.314261 51 1 0 2.047350 0.448324 1.879551 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2135783 0.1733270 0.1564801 Standard basis: 6-31G(d) (6D, 7F) There are 444 symmetry adapted cartesian basis functions of A symmetry. There are 444 symmetry adapted basis functions of A symmetry. 444 basis functions, 852 primitive gaussians, 444 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2522.5000890804 Hartrees. NAtoms= 51 NActive= 51 NUniq= 51 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= 444 RedAO= T EigKep= 4.77D-04 NBF= 444 NBsUse= 444 1.00D-06 EigRej= -1.00D+00 NBFU= 444 Initial guess from the checkpoint file: "/scratch/webmo-5066/610391/Gau-1195.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000002 0.000003 -0.000031 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) = -1346.14332366 A.U. after 7 cycles NFock= 7 Conv=0.67D-08 -V/T= 2.0083 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 0.000023795 0.000000753 -0.000008212 2 6 0.000006099 0.000012380 0.000000833 3 6 -0.000005336 -0.000003971 0.000003396 4 6 -0.000004496 -0.000001678 -0.000005422 5 6 0.000007509 0.000000827 0.000002691 6 6 -0.000007583 -0.000000583 0.000002743 7 6 0.000009923 -0.000001225 -0.000002694 8 1 -0.000003129 -0.000000188 0.000000806 9 1 -0.000000579 0.000001288 0.000001973 10 1 -0.000000338 -0.000001087 0.000000763 11 1 -0.000000091 -0.000000487 -0.000001144 12 1 -0.000001537 0.000000438 0.000001829 13 1 -0.000001793 0.000001126 -0.000000963 14 1 0.000000341 -0.000000102 0.000000276 15 1 0.000001448 -0.000001468 0.000000553 16 8 -0.000029927 -0.000000533 0.000005683 17 1 0.000000713 -0.000005458 0.000000812 18 1 -0.000002615 -0.000000937 0.000002958 19 6 0.000001370 -0.000012368 0.000004787 20 6 -0.000002308 0.000006189 0.000001466 21 6 0.000002892 -0.000000501 -0.000000131 22 6 -0.000002117 -0.000002734 0.000000014 23 6 -0.000000097 0.000000542 -0.000000554 24 6 -0.000003675 0.000000406 0.000000674 25 1 -0.000000032 -0.000000032 -0.000000651 26 1 -0.000000700 -0.000000928 -0.000000941 27 1 0.000000188 0.000000462 0.000000671 28 1 -0.000000527 0.000000009 0.000000227 29 1 -0.000001535 -0.000000302 0.000000789 30 6 -0.000000738 0.000004334 -0.000000317 31 6 0.000007141 0.000005244 -0.000000941 32 6 -0.000000610 -0.000006386 -0.000001921 33 6 -0.000005037 0.000004293 -0.000002488 34 6 0.000006632 0.000003044 0.000001603 35 6 0.000000843 -0.000003779 0.000000224 36 1 0.000000413 0.000000411 -0.000002616 37 1 -0.000001751 -0.000001105 0.000000489 38 1 0.000001909 -0.000000294 -0.000002197 39 1 0.000001608 0.000000022 -0.000002342 40 1 -0.000001398 0.000002970 0.000002529 41 6 0.000007895 0.000001657 -0.000004086 42 6 -0.000002002 -0.000000131 -0.000005570 43 6 -0.000002381 -0.000001034 0.000002325 44 6 0.000004425 0.000002451 0.000003223 45 6 0.000002126 0.000003204 -0.000004899 46 6 -0.000010160 -0.000002556 0.000003656 47 1 0.000001360 -0.000002162 -0.000000214 48 1 0.000000187 0.000000876 0.000000913 49 1 0.000000319 0.000001574 0.000000765 50 1 0.000000773 0.000001337 -0.000000079 51 1 0.000002584 -0.000003806 -0.000001288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029927 RMS 0.000004517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017745 RMS 0.000002268 Search for a local minimum. Step number 60 out of a maximum of 306 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 49 50 51 52 53 54 55 56 57 58 59 60 DE= -2.33D-08 DEPred=-1.57D-08 R= 1.48D+00 Trust test= 1.48D+00 RLast= 4.68D-03 DXMaxT set to 1.28D+00 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 -1 0 1 1 1 ITU= -1 1 1 1 -1 1 -1 1 -1 1 1 1 -1 1 -1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00014 0.00030 0.00186 0.00301 0.00510 Eigenvalues --- 0.00801 0.01294 0.01597 0.01818 0.01893 Eigenvalues --- 0.01997 0.02030 0.02497 0.02594 0.02605 Eigenvalues --- 0.02794 0.02821 0.02845 0.02850 0.02851 Eigenvalues --- 0.02855 0.02855 0.02856 0.02856 0.02857 Eigenvalues --- 0.02857 0.02858 0.02859 0.02860 0.02861 Eigenvalues --- 0.02872 0.02874 0.02882 0.02908 0.02955 Eigenvalues --- 0.03090 0.03305 0.03625 0.04146 0.04215 Eigenvalues --- 0.04589 0.04719 0.04888 0.04964 0.05189 Eigenvalues --- 0.05398 0.05422 0.05661 0.05932 0.06049 Eigenvalues --- 0.06971 0.07082 0.07219 0.07344 0.07568 Eigenvalues --- 0.08710 0.09080 0.09310 0.11121 0.11218 Eigenvalues --- 0.11532 0.13596 0.14863 0.15331 0.15743 Eigenvalues --- 0.15914 0.15991 0.15994 0.15999 0.16001 Eigenvalues --- 0.16004 0.16016 0.16026 0.16033 0.16088 Eigenvalues --- 0.16114 0.16138 0.16232 0.17253 0.19317 Eigenvalues --- 0.19868 0.20276 0.21718 0.21978 0.21997 Eigenvalues --- 0.22015 0.22032 0.22067 0.22184 0.22630 Eigenvalues --- 0.23484 0.23921 0.26019 0.26419 0.26859 Eigenvalues --- 0.27185 0.27552 0.28478 0.29064 0.29671 Eigenvalues --- 0.30261 0.30688 0.31458 0.31951 0.31965 Eigenvalues --- 0.31997 0.32062 0.32170 0.32192 0.32303 Eigenvalues --- 0.32368 0.32410 0.32671 0.33146 0.33240 Eigenvalues --- 0.33246 0.33247 0.33251 0.33256 0.33259 Eigenvalues --- 0.33264 0.33272 0.33402 0.33834 0.33955 Eigenvalues --- 0.34355 0.34769 0.36440 0.42771 0.50389 Eigenvalues --- 0.50543 0.50896 0.51034 0.51391 0.51615 Eigenvalues --- 0.54062 0.55797 0.56164 0.56242 0.56665 Eigenvalues --- 0.56719 0.56762 0.56815 0.56872 0.56900 Eigenvalues --- 0.57146 0.57345 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-1.81248037D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.13204 0.25397 -0.38602 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00044629 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.56412 0.00001 -0.00006 0.00003 -0.00003 3.56410 R2 3.47329 -0.00002 -0.00001 -0.00010 -0.00011 3.47318 R3 3.66917 -0.00000 -0.00002 -0.00001 -0.00003 3.66914 R4 3.52590 -0.00001 0.00004 -0.00002 0.00002 3.52592 R5 3.50717 0.00001 -0.00003 0.00001 -0.00003 3.50714 R6 2.88083 -0.00000 0.00001 -0.00000 0.00000 2.88083 R7 2.06747 0.00000 -0.00000 0.00000 -0.00000 2.06747 R8 2.07246 -0.00000 0.00001 -0.00000 0.00000 2.07246 R9 2.91643 -0.00000 0.00001 0.00000 0.00001 2.91644 R10 2.90813 0.00000 -0.00003 0.00001 -0.00001 2.90812 R11 2.71345 -0.00000 0.00001 -0.00000 0.00001 2.71346 R12 2.92363 0.00000 0.00002 0.00001 0.00003 2.92366 R13 2.06777 -0.00000 -0.00000 -0.00000 -0.00000 2.06777 R14 2.07601 -0.00000 -0.00000 -0.00000 -0.00000 2.07601 R15 2.94996 -0.00000 0.00000 -0.00002 -0.00002 2.94995 R16 2.06976 0.00000 -0.00000 0.00000 -0.00000 2.06976 R17 2.06886 -0.00000 0.00000 -0.00000 -0.00000 2.06886 R18 2.91447 -0.00000 -0.00001 -0.00001 -0.00002 2.91445 R19 2.06957 0.00000 0.00000 0.00000 0.00000 2.06957 R20 2.06812 0.00000 -0.00000 0.00000 -0.00000 2.06811 R21 2.07656 0.00000 0.00000 0.00000 0.00000 2.07656 R22 2.06950 0.00000 0.00000 -0.00000 -0.00000 2.06950 R23 2.65097 0.00000 -0.00001 0.00000 -0.00001 2.65096 R24 2.66314 0.00000 0.00000 0.00000 0.00000 2.66315 R25 2.64485 -0.00000 0.00001 -0.00000 0.00000 2.64485 R26 2.05042 -0.00000 -0.00000 0.00000 -0.00000 2.05042 R27 2.63229 0.00000 -0.00000 0.00000 0.00000 2.63229 R28 2.05507 -0.00000 -0.00000 0.00000 -0.00000 2.05507 R29 2.64012 -0.00000 0.00001 -0.00000 0.00000 2.64013 R30 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 R31 2.63471 -0.00000 -0.00000 -0.00000 -0.00000 2.63471 R32 2.05505 0.00000 -0.00000 0.00000 -0.00000 2.05505 R33 2.05720 -0.00000 0.00000 -0.00000 0.00000 2.05720 R34 2.65735 -0.00000 -0.00001 -0.00001 -0.00002 2.65733 R35 2.65622 0.00000 0.00000 0.00000 0.00000 2.65622 R36 2.63715 0.00000 0.00001 0.00001 0.00002 2.63717 R37 2.04628 0.00000 -0.00000 0.00000 0.00000 2.04628 R38 2.63595 -0.00000 -0.00000 -0.00001 -0.00001 2.63594 R39 2.05394 -0.00000 -0.00000 -0.00000 -0.00000 2.05394 R40 2.63553 0.00000 0.00000 0.00001 0.00001 2.63555 R41 2.05415 0.00000 -0.00000 0.00000 0.00000 2.05415 R42 2.63689 -0.00000 -0.00000 -0.00001 -0.00001 2.63688 R43 2.05402 -0.00000 0.00000 -0.00000 -0.00000 2.05402 R44 2.04457 -0.00000 -0.00000 -0.00000 -0.00000 2.04457 R45 2.65085 0.00001 -0.00000 0.00001 0.00001 2.65085 R46 2.64611 -0.00001 0.00000 -0.00002 -0.00002 2.64610 R47 2.63602 -0.00000 -0.00000 -0.00000 -0.00000 2.63601 R48 2.05175 0.00000 0.00000 -0.00000 0.00000 2.05175 R49 2.63824 0.00000 0.00000 0.00001 0.00001 2.63825 R50 2.05385 0.00000 -0.00000 0.00000 0.00000 2.05385 R51 2.63641 -0.00000 -0.00000 -0.00001 -0.00001 2.63640 R52 2.05388 0.00000 -0.00000 -0.00000 -0.00000 2.05388 R53 2.63815 0.00001 0.00000 0.00001 0.00001 2.63816 R54 2.05393 0.00000 -0.00000 0.00000 -0.00000 2.05393 R55 2.04697 -0.00000 0.00001 0.00000 0.00001 2.04698 A1 1.28008 -0.00000 0.00001 0.00001 0.00001 1.28010 A2 1.58542 -0.00000 0.00006 -0.00002 0.00003 1.58545 A3 2.14187 0.00000 0.00011 0.00006 0.00016 2.14204 A4 2.21092 0.00000 -0.00014 -0.00003 -0.00017 2.21075 A5 2.85583 -0.00000 0.00008 -0.00000 0.00007 2.85590 A6 1.63997 0.00000 -0.00002 -0.00001 -0.00003 1.63995 A7 1.56952 0.00000 -0.00003 0.00005 0.00002 1.56954 A8 1.71526 0.00000 -0.00004 -0.00002 -0.00006 1.71520 A9 1.68338 0.00000 -0.00000 0.00000 0.00000 1.68338 A10 1.89106 -0.00001 0.00003 -0.00002 0.00001 1.89107 A11 1.60122 -0.00000 0.00001 -0.00002 -0.00001 1.60122 A12 1.99258 0.00000 0.00008 -0.00002 0.00006 1.99264 A13 1.90944 0.00000 -0.00006 0.00004 -0.00001 1.90943 A14 2.05836 -0.00000 0.00004 -0.00004 0.00001 2.05836 A15 2.00457 0.00000 -0.00005 0.00004 -0.00001 2.00456 A16 1.88318 -0.00000 -0.00003 -0.00000 -0.00003 1.88314 A17 2.03994 0.00000 0.00001 0.00000 0.00001 2.03995 A18 2.06653 0.00000 0.00002 -0.00001 0.00001 2.06653 A19 1.69959 -0.00000 -0.00002 -0.00001 -0.00003 1.69956 A20 1.77079 -0.00000 0.00000 0.00001 0.00001 1.77080 A21 1.95845 0.00000 0.00000 -0.00001 -0.00001 1.95844 A22 1.93584 0.00000 -0.00001 0.00001 0.00000 1.93584 A23 1.82516 0.00000 0.00000 0.00002 0.00002 1.82518 A24 1.95860 0.00000 -0.00000 -0.00001 -0.00001 1.95859 A25 1.89989 0.00000 0.00001 0.00001 0.00001 1.89990 A26 1.98068 0.00000 -0.00001 -0.00001 -0.00001 1.98067 A27 1.92442 -0.00000 0.00001 -0.00001 -0.00001 1.92441 A28 1.87437 0.00000 -0.00000 0.00001 0.00000 1.87437 A29 1.84288 0.00000 0.00001 0.00001 0.00002 1.84289 A30 1.94542 -0.00000 -0.00001 -0.00001 -0.00002 1.94540 A31 1.93088 -0.00000 0.00002 -0.00001 0.00001 1.93089 A32 1.95783 -0.00000 -0.00001 -0.00001 -0.00001 1.95781 A33 1.92371 0.00000 0.00000 0.00001 0.00001 1.92372 A34 1.86436 0.00000 -0.00002 0.00002 -0.00000 1.86436 A35 1.83787 0.00000 -0.00002 0.00001 -0.00001 1.83786 A36 1.96391 -0.00000 0.00001 -0.00001 0.00000 1.96392 A37 1.91904 -0.00000 0.00000 0.00000 0.00000 1.91904 A38 1.95856 -0.00000 0.00001 -0.00000 0.00001 1.95857 A39 1.91192 -0.00000 -0.00003 0.00001 -0.00002 1.91190 A40 1.87268 0.00000 0.00002 -0.00000 0.00002 1.87270 A41 1.81397 -0.00000 -0.00004 0.00002 -0.00002 1.81395 A42 1.90387 -0.00000 0.00002 -0.00003 -0.00000 1.90387 A43 1.96106 0.00000 0.00001 0.00000 0.00002 1.96108 A44 1.92935 0.00000 0.00000 -0.00000 -0.00000 1.92935 A45 1.97809 0.00000 -0.00001 0.00001 -0.00000 1.97809 A46 1.87696 -0.00000 0.00002 -0.00001 0.00001 1.87697 A47 1.68780 0.00001 -0.00001 0.00003 0.00002 1.68782 A48 2.15958 0.00000 0.00008 -0.00000 0.00007 2.15966 A49 2.06579 -0.00000 -0.00007 0.00000 -0.00006 2.06573 A50 2.04038 -0.00000 0.00001 -0.00000 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-0.00000 0.00009 -0.00001 0.00008 3.08916 D168 3.13129 -0.00000 0.00002 -0.00000 0.00002 3.13131 D169 -0.03521 -0.00000 0.00009 -0.00001 0.00007 -0.03513 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.002479 0.001800 NO RMS Displacement 0.000446 0.001200 YES Predicted change in Energy=-8.626908D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C24H25OP Framework group C1[X(C24H25OP)] Deg. of freedom 147 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 0.003495 0.037649 -0.199825 2 6 0 -0.852356 0.078386 -1.880003 3 6 0 -2.225307 0.204985 -1.229625 4 6 0 -3.180373 -0.998454 -1.375929 5 6 0 -4.538018 -0.485451 -0.839973 6 6 0 -4.477287 1.069517 -0.963453 7 6 0 -3.134008 1.370420 -1.658891 8 1 0 -3.252263 1.350293 -2.751193 9 1 0 -2.715336 2.346019 -1.390126 10 1 0 -5.330003 1.480237 -1.514437 11 1 0 -4.483914 1.523758 0.032203 12 1 0 -5.377023 -0.912154 -1.399986 13 1 0 -4.674670 -0.776909 0.206427 14 1 0 -2.811701 -1.885388 -0.851776 15 1 0 -3.264827 -1.257371 -2.440212 16 8 0 -1.773631 0.378253 0.122331 17 1 0 -0.659179 -0.800295 -2.502551 18 1 0 -0.522105 0.964322 -2.435704 19 6 0 1.733062 -0.182587 -1.054230 20 6 0 2.682077 0.844186 -1.168423 21 6 0 3.816925 0.706340 -1.975876 22 6 0 4.031461 -0.466680 -2.695804 23 6 0 3.094759 -1.499630 -2.609334 24 6 0 1.962988 -1.350341 -1.808911 25 1 0 1.251410 -2.172713 -1.759244 26 1 0 3.244602 -2.421062 -3.167131 27 1 0 4.913914 -0.576078 -3.320933 28 1 0 4.532462 1.522902 -2.038206 29 1 0 2.545207 1.773466 -0.625282 30 6 0 0.040080 -1.485640 0.877023 31 6 0 1.232432 -2.181133 1.145311 32 6 0 1.248700 -3.265886 2.023122 33 6 0 0.074661 -3.680504 2.651942 34 6 0 -1.112549 -2.990469 2.408039 35 6 0 -1.129552 -1.900417 1.537076 36 1 0 -2.040059 -1.339819 1.371851 37 1 0 -2.031866 -3.293906 2.902231 38 1 0 0.087343 -4.529045 3.331215 39 1 0 2.184057 -3.786181 2.212194 40 1 0 2.158324 -1.882731 0.669677 41 6 0 0.470370 1.500940 0.841888 42 6 0 1.510636 1.386512 1.775976 43 6 0 1.862812 2.467222 2.584577 44 6 0 1.196574 3.687015 2.452934 45 6 0 0.165427 3.812525 1.521619 46 6 0 -0.206104 2.722102 0.733003 47 1 0 -1.039470 2.813333 0.047048 48 1 0 -0.364254 4.755868 1.417321 49 1 0 1.475495 4.531794 3.077298 50 1 0 2.659651 2.355193 3.315150 51 1 0 2.046376 0.447961 1.880542 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2135783 0.1733304 0.1564807 Standard basis: 6-31G(d) (6D, 7F) There are 444 symmetry adapted cartesian basis functions of A symmetry. There are 444 symmetry adapted basis functions of A symmetry. 444 basis functions, 852 primitive gaussians, 444 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2522.5058048195 Hartrees. NAtoms= 51 NActive= 51 NUniq= 51 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= 444 RedAO= T EigKep= 4.77D-04 NBF= 444 NBsUse= 444 1.00D-06 EigRej= -1.00D+00 NBFU= 444 Initial guess from the checkpoint file: "/scratch/webmo-5066/610391/Gau-1195.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000032 -0.000018 -0.000033 Ang= -0.01 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) = -1346.14332366 A.U. after 7 cycles NFock= 7 Conv=0.35D-08 -V/T= 2.0083 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 0.000018078 -0.000000840 -0.000017294 2 6 0.000004042 0.000014758 0.000009139 3 6 -0.000008159 -0.000006677 -0.000001539 4 6 -0.000000927 0.000001129 -0.000005225 5 6 0.000004974 -0.000002003 0.000000171 6 6 -0.000006843 0.000001350 0.000004784 7 6 0.000010187 0.000000165 -0.000001234 8 1 -0.000002782 0.000000283 0.000000604 9 1 -0.000000657 0.000000445 0.000001916 10 1 0.000000249 -0.000001502 -0.000000128 11 1 0.000000033 -0.000000491 -0.000001260 12 1 -0.000001574 -0.000000026 0.000002087 13 1 -0.000001171 0.000000545 -0.000000044 14 1 -0.000000971 -0.000000082 -0.000000580 15 1 0.000000762 -0.000000847 0.000000436 16 8 -0.000017600 -0.000001883 0.000009784 17 1 0.000000916 -0.000007081 -0.000000656 18 1 -0.000001851 -0.000001118 0.000001510 19 6 -0.000002797 -0.000011856 0.000008323 20 6 -0.000001099 0.000004446 0.000000377 21 6 0.000001861 -0.000001132 0.000001030 22 6 -0.000002036 -0.000002298 -0.000000511 23 6 0.000000543 0.000001042 -0.000001034 24 6 -0.000005144 0.000000584 -0.000001633 25 1 -0.000000419 0.000001160 -0.000000239 26 1 -0.000000496 -0.000001371 -0.000000732 27 1 0.000000273 0.000000579 0.000000801 28 1 -0.000000115 -0.000000325 -0.000000767 29 1 -0.000000890 0.000001329 0.000001104 30 6 0.000005625 0.000008074 0.000004676 31 6 0.000000689 -0.000001317 -0.000003474 32 6 -0.000001319 0.000000175 0.000000480 33 6 -0.000000867 0.000001714 -0.000001140 34 6 0.000003115 0.000001336 -0.000000701 35 6 -0.000000786 -0.000002671 -0.000000289 36 1 0.000001312 -0.000000206 -0.000002090 37 1 -0.000001277 -0.000000822 0.000000646 38 1 0.000001369 -0.000000327 -0.000001811 39 1 0.000001722 -0.000000132 -0.000002828 40 1 -0.000000525 0.000002192 0.000001412 41 6 0.000002913 -0.000000211 -0.000008195 42 6 -0.000001484 -0.000001204 0.000000475 43 6 0.000001585 0.000002794 0.000000074 44 6 0.000000005 -0.000000563 -0.000000803 45 6 0.000000334 0.000001523 0.000002153 46 6 -0.000003869 0.000002425 0.000000785 47 1 0.000000817 -0.000003545 0.000000610 48 1 0.000000183 0.000001283 0.000000468 49 1 0.000000506 0.000002243 0.000001184 50 1 0.000000929 0.000000290 -0.000000045 51 1 0.000002636 -0.000001335 -0.000000780 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018078 RMS 0.000003984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010137 RMS 0.000001764 Search for a local minimum. Step number 61 out of a maximum of 306 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 49 50 51 52 53 54 55 56 57 58 59 60 61 DE= -3.99D-10 DEPred=-8.63D-09 R= 4.63D-02 Trust test= 4.63D-02 RLast= 2.84D-03 DXMaxT set to 6.41D-01 ITU= -1 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 -1 0 1 1 ITU= 1 -1 1 1 1 -1 1 -1 1 -1 1 1 1 -1 1 -1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00014 0.00029 0.00186 0.00276 0.00494 Eigenvalues --- 0.00801 0.01250 0.01599 0.01833 0.01895 Eigenvalues --- 0.01995 0.02068 0.02474 0.02589 0.02613 Eigenvalues --- 0.02797 0.02818 0.02836 0.02849 0.02850 Eigenvalues --- 0.02854 0.02855 0.02855 0.02856 0.02857 Eigenvalues --- 0.02857 0.02858 0.02859 0.02860 0.02861 Eigenvalues --- 0.02865 0.02876 0.02883 0.02909 0.02955 Eigenvalues --- 0.03092 0.03316 0.03595 0.04099 0.04243 Eigenvalues --- 0.04629 0.04703 0.04889 0.04948 0.05212 Eigenvalues --- 0.05352 0.05429 0.05652 0.05693 0.05988 Eigenvalues --- 0.06954 0.07066 0.07194 0.07324 0.07600 Eigenvalues --- 0.08575 0.09088 0.09184 0.11054 0.11215 Eigenvalues --- 0.11551 0.13437 0.14760 0.14974 0.15685 Eigenvalues --- 0.15924 0.15980 0.15992 0.15999 0.16000 Eigenvalues --- 0.16003 0.16015 0.16019 0.16038 0.16069 Eigenvalues --- 0.16113 0.16142 0.16232 0.16631 0.19353 Eigenvalues --- 0.19869 0.20386 0.21774 0.21970 0.22002 Eigenvalues --- 0.22006 0.22022 0.22035 0.22196 0.22561 Eigenvalues --- 0.23436 0.23826 0.25558 0.26523 0.26921 Eigenvalues --- 0.27519 0.27579 0.28623 0.29029 0.29562 Eigenvalues --- 0.30303 0.30737 0.31450 0.31954 0.31961 Eigenvalues --- 0.31996 0.32061 0.32116 0.32200 0.32283 Eigenvalues --- 0.32379 0.32410 0.32662 0.33157 0.33239 Eigenvalues --- 0.33246 0.33246 0.33251 0.33255 0.33259 Eigenvalues --- 0.33263 0.33271 0.33403 0.33807 0.34012 Eigenvalues --- 0.34361 0.34854 0.36465 0.42224 0.50385 Eigenvalues --- 0.50521 0.50901 0.50929 0.51210 0.51785 Eigenvalues --- 0.54595 0.55865 0.56162 0.56268 0.56669 Eigenvalues --- 0.56704 0.56763 0.56814 0.56870 0.56936 Eigenvalues --- 0.57124 0.57238 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-5.16521474D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.76069 -0.76069 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00027840 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.56410 0.00001 -0.00002 0.00005 0.00003 3.56412 R2 3.47318 -0.00001 -0.00008 -0.00001 -0.00009 3.47309 R3 3.66914 0.00000 -0.00002 0.00001 -0.00001 3.66913 R4 3.52592 -0.00001 0.00002 -0.00003 -0.00001 3.52591 R5 3.50714 0.00001 -0.00002 0.00001 -0.00001 3.50713 R6 2.88083 -0.00000 0.00000 -0.00000 0.00000 2.88083 R7 2.06747 0.00000 -0.00000 0.00000 0.00000 2.06747 R8 2.07246 -0.00000 0.00000 -0.00000 -0.00000 2.07246 R9 2.91644 -0.00000 0.00001 -0.00000 0.00001 2.91645 R10 2.90812 0.00001 -0.00001 0.00002 0.00001 2.90813 R11 2.71346 -0.00000 0.00001 -0.00001 -0.00001 2.71346 R12 2.92366 0.00000 0.00002 0.00002 0.00004 2.92370 R13 2.06777 0.00000 -0.00000 0.00000 -0.00000 2.06777 R14 2.07601 -0.00000 -0.00000 -0.00000 -0.00000 2.07600 R15 2.94995 -0.00000 -0.00001 -0.00001 -0.00002 2.94992 R16 2.06976 0.00000 -0.00000 0.00000 0.00000 2.06977 R17 2.06886 -0.00000 -0.00000 -0.00000 -0.00000 2.06886 R18 2.91445 -0.00000 -0.00002 -0.00002 -0.00003 2.91442 R19 2.06957 -0.00000 0.00000 -0.00000 0.00000 2.06957 R20 2.06811 0.00000 -0.00000 0.00000 0.00000 2.06812 R21 2.07656 0.00000 0.00000 0.00000 0.00000 2.07657 R22 2.06950 -0.00000 -0.00000 -0.00000 -0.00000 2.06950 R23 2.65096 0.00000 -0.00001 0.00001 0.00000 2.65097 R24 2.66315 0.00000 0.00000 0.00000 0.00000 2.66315 R25 2.64485 -0.00000 0.00000 -0.00000 -0.00000 2.64485 R26 2.05042 -0.00000 -0.00000 0.00000 0.00000 2.05042 R27 2.63229 0.00000 0.00000 0.00000 0.00000 2.63229 R28 2.05507 0.00000 -0.00000 0.00000 -0.00000 2.05507 R29 2.64013 -0.00000 0.00000 -0.00000 -0.00000 2.64012 R30 2.05405 0.00000 0.00000 -0.00000 0.00000 2.05405 R31 2.63471 -0.00000 -0.00000 -0.00000 -0.00000 2.63470 R32 2.05505 0.00000 -0.00000 0.00000 0.00000 2.05505 R33 2.05720 -0.00000 0.00000 -0.00000 0.00000 2.05720 R34 2.65733 0.00000 -0.00001 0.00000 -0.00001 2.65732 R35 2.65622 0.00000 0.00000 0.00000 0.00000 2.65623 R36 2.63717 -0.00000 0.00001 -0.00000 0.00001 2.63718 R37 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R38 2.63594 -0.00000 -0.00001 0.00000 -0.00001 2.63593 R39 2.05394 -0.00000 -0.00000 -0.00000 -0.00000 2.05394 R40 2.63555 0.00000 0.00001 -0.00000 0.00001 2.63555 R41 2.05415 0.00000 0.00000 0.00000 0.00000 2.05416 R42 2.63688 -0.00000 -0.00001 -0.00000 -0.00001 2.63687 R43 2.05402 0.00000 -0.00000 -0.00000 -0.00000 2.05402 R44 2.04457 0.00000 -0.00000 0.00000 -0.00000 2.04457 R45 2.65085 0.00000 0.00001 0.00000 0.00001 2.65086 R46 2.64610 -0.00000 -0.00001 -0.00001 -0.00002 2.64608 R47 2.63601 0.00000 -0.00000 0.00000 -0.00000 2.63601 R48 2.05175 -0.00000 0.00000 -0.00000 0.00000 2.05175 R49 2.63825 -0.00000 0.00001 -0.00000 0.00001 2.63825 R50 2.05385 0.00000 0.00000 0.00000 0.00000 2.05385 R51 2.63640 0.00000 -0.00001 0.00000 -0.00001 2.63639 R52 2.05388 0.00000 -0.00000 0.00000 -0.00000 2.05388 R53 2.63816 0.00000 0.00001 -0.00000 0.00001 2.63817 R54 2.05393 0.00000 -0.00000 0.00000 -0.00000 2.05393 R55 2.04698 -0.00000 0.00001 -0.00000 0.00001 2.04699 A1 1.28010 -0.00000 0.00001 -0.00000 0.00001 1.28010 A2 1.58545 -0.00000 0.00003 -0.00003 -0.00001 1.58545 A3 2.14204 0.00000 0.00013 -0.00001 0.00011 2.14215 A4 2.21075 0.00000 -0.00013 0.00002 -0.00010 2.21064 A5 2.85590 -0.00000 0.00006 -0.00003 0.00003 2.85593 A6 1.63995 0.00000 -0.00002 -0.00001 -0.00003 1.63991 A7 1.56954 0.00000 0.00001 0.00004 0.00006 1.56959 A8 1.71520 0.00000 -0.00005 0.00000 -0.00005 1.71515 A9 1.68338 0.00000 0.00000 0.00001 0.00001 1.68339 A10 1.89107 -0.00000 0.00001 -0.00000 0.00000 1.89107 A11 1.60122 -0.00000 -0.00001 -0.00001 -0.00002 1.60120 A12 1.99264 -0.00000 0.00005 -0.00006 -0.00002 1.99263 A13 1.90943 0.00000 -0.00001 0.00005 0.00004 1.90947 A14 2.05836 -0.00000 0.00000 -0.00004 -0.00004 2.05832 A15 2.00456 0.00000 -0.00001 0.00005 0.00004 2.00460 A16 1.88314 0.00000 -0.00002 0.00002 -0.00000 1.88314 A17 2.03995 0.00000 0.00001 -0.00002 -0.00001 2.03994 A18 2.06653 0.00000 0.00001 -0.00000 0.00001 2.06654 A19 1.69956 -0.00000 -0.00002 0.00001 -0.00001 1.69955 A20 1.77080 -0.00000 0.00001 -0.00000 0.00001 1.77081 A21 1.95844 -0.00000 -0.00001 0.00000 -0.00000 1.95844 A22 1.93584 0.00000 0.00000 0.00000 0.00000 1.93584 A23 1.82518 0.00000 0.00001 0.00004 0.00005 1.82523 A24 1.95859 -0.00000 -0.00001 -0.00001 -0.00002 1.95856 A25 1.89990 0.00000 0.00001 -0.00000 0.00000 1.89990 A26 1.98067 0.00000 -0.00001 0.00000 -0.00001 1.98066 A27 1.92441 -0.00000 -0.00000 -0.00002 -0.00002 1.92439 A28 1.87437 0.00000 0.00000 -0.00000 -0.00000 1.87437 A29 1.84289 -0.00000 0.00001 -0.00000 0.00001 1.84290 A30 1.94540 0.00000 -0.00001 -0.00002 -0.00004 1.94536 A31 1.93089 -0.00000 0.00001 0.00002 0.00003 1.93092 A32 1.95781 0.00000 -0.00001 -0.00001 -0.00002 1.95779 A33 1.92372 0.00000 0.00001 0.00002 0.00002 1.92375 A34 1.86436 0.00000 -0.00000 0.00000 0.00000 1.86437 A35 1.83786 0.00000 -0.00001 0.00000 -0.00001 1.83785 A36 1.96392 -0.00000 0.00000 0.00001 0.00001 1.96393 A37 1.91904 -0.00000 0.00000 -0.00001 -0.00001 1.91903 A38 1.95857 0.00000 0.00001 0.00003 0.00003 1.95860 A39 1.91190 -0.00000 -0.00002 -0.00002 -0.00004 1.91186 A40 1.87270 0.00000 0.00001 -0.00000 0.00001 1.87271 A41 1.81395 -0.00000 -0.00001 -0.00001 -0.00003 1.81392 A42 1.90387 -0.00000 -0.00000 -0.00001 -0.00001 1.90385 A43 1.96108 0.00000 0.00001 0.00001 0.00002 1.96110 A44 1.92935 0.00000 -0.00000 0.00001 0.00001 1.92936 A45 1.97809 0.00000 -0.00000 0.00001 0.00001 1.97810 A46 1.87697 -0.00000 0.00001 -0.00000 0.00000 1.87697 A47 1.68782 0.00000 0.00002 0.00001 0.00003 1.68785 A48 2.15966 -0.00000 0.00006 -0.00004 0.00001 2.15967 A49 2.06573 0.00001 -0.00005 0.00004 -0.00001 2.06572 A50 2.04039 -0.00000 0.00001 -0.00001 -0.00000 2.04039 A51 2.12164 0.00000 -0.00000 0.00000 -0.00000 2.12164 A52 2.09530 0.00000 -0.00001 0.00000 -0.00000 2.09529 A53 2.06625 -0.00000 0.00001 -0.00001 0.00000 2.06625 A54 2.10133 0.00000 -0.00000 0.00000 0.00000 2.10133 A55 2.08589 -0.00000 0.00001 -0.00000 0.00000 2.08590 A56 2.09596 -0.00000 -0.00000 0.00000 -0.00000 2.09596 A57 2.07987 -0.00000 0.00001 -0.00000 0.00000 2.07988 A58 2.10254 0.00000 -0.00000 0.00000 -0.00000 2.10254 A59 2.10076 0.00000 -0.00000 0.00000 0.00000 2.10076 A60 2.09511 0.00000 -0.00000 0.00000 -0.00000 2.09511 A61 2.09709 0.00000 -0.00000 0.00000 -0.00000 2.09709 A62 2.09099 -0.00000 0.00001 -0.00001 0.00000 2.09099 A63 2.12775 0.00000 -0.00000 0.00000 0.00000 2.12775 A64 2.08849 -0.00000 -0.00001 0.00000 -0.00001 2.08849 A65 2.06679 -0.00000 0.00001 -0.00000 0.00000 2.06680 A66 2.13002 -0.00001 -0.00001 -0.00002 -0.00003 2.12999 A67 2.08933 0.00001 -0.00000 0.00002 0.00002 2.08936 A68 2.06012 -0.00000 0.00001 -0.00000 0.00001 2.06013 A69 2.11104 0.00000 -0.00001 0.00001 0.00000 2.11104 A70 2.10009 -0.00000 0.00000 -0.00001 -0.00001 2.10008 A71 2.07205 0.00000 0.00001 0.00000 0.00001 2.07206 A72 2.09995 -0.00000 -0.00000 -0.00000 -0.00001 2.09994 A73 2.08466 0.00000 -0.00000 0.00001 0.00000 2.08467 A74 2.09858 -0.00000 0.00000 -0.00000 0.00000 2.09858 A75 2.08354 0.00000 0.00000 0.00000 0.00001 2.08355 A76 2.09893 0.00000 0.00000 0.00000 0.00000 2.09893 A77 2.10069 -0.00000 -0.00001 -0.00000 -0.00001 2.10068 A78 2.10138 0.00000 -0.00000 0.00000 -0.00000 2.10138 A79 2.09709 -0.00000 -0.00001 -0.00000 -0.00001 2.09709 A80 2.08468 0.00000 0.00001 0.00000 0.00001 2.08469 A81 2.11003 -0.00000 -0.00001 -0.00000 -0.00001 2.11003 A82 2.06651 0.00000 -0.00000 0.00001 0.00000 2.06651 A83 2.10638 -0.00000 0.00001 -0.00000 0.00001 2.10638 A84 2.08978 0.00000 0.00002 -0.00000 0.00002 2.08980 A85 2.12050 -0.00000 -0.00002 -0.00000 -0.00003 2.12047 A86 2.07280 0.00000 0.00000 0.00001 0.00001 2.07281 A87 2.10601 -0.00000 -0.00001 -0.00000 -0.00001 2.10600 A88 2.09505 0.00000 0.00000 0.00001 0.00001 2.09506 A89 2.08210 -0.00000 0.00001 -0.00000 0.00000 2.08210 A90 2.09644 0.00000 0.00001 -0.00000 0.00001 2.09644 A91 2.08851 -0.00000 0.00000 -0.00000 0.00000 2.08851 A92 2.09823 -0.00000 -0.00001 0.00000 -0.00001 2.09823 A93 2.08778 -0.00000 -0.00000 0.00000 -0.00000 2.08778 A94 2.09725 0.00000 -0.00000 0.00000 -0.00000 2.09725 A95 2.09813 -0.00000 0.00001 -0.00000 0.00000 2.09814 A96 2.09847 -0.00000 -0.00000 -0.00000 -0.00001 2.09846 A97 2.09709 -0.00000 0.00001 -0.00000 0.00000 2.09709 A98 2.08750 0.00000 -0.00000 0.00000 0.00000 2.08750 A99 2.10445 0.00000 0.00000 -0.00000 0.00000 2.10445 A100 2.08791 -0.00000 0.00003 -0.00002 0.00001 2.08792 A101 2.09057 0.00000 -0.00003 0.00002 -0.00002 2.09055 D1 -0.10559 -0.00000 -0.00001 0.00004 0.00004 -0.10555 D2 -2.23190 0.00000 -0.00002 0.00012 0.00009 -2.23181 D3 1.93929 0.00000 -0.00002 0.00010 0.00008 1.93937 D4 3.11074 -0.00000 -0.00010 0.00001 -0.00009 3.11065 D5 0.98442 0.00000 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-0.00018 -0.00018 -0.00036 -2.69011 D97 -0.58117 -0.00000 -0.00017 -0.00017 -0.00035 -0.58152 D98 -2.95766 -0.00000 -0.00004 0.00005 0.00001 -2.95765 D99 0.18179 -0.00000 -0.00003 0.00005 0.00003 0.18182 D100 -0.01920 -0.00000 0.00004 -0.00001 0.00003 -0.01917 D101 3.12026 -0.00000 0.00005 -0.00001 0.00004 3.12030 D102 2.97611 -0.00000 0.00006 -0.00006 -0.00001 2.97610 D103 -0.18454 0.00000 0.00003 -0.00004 -0.00001 -0.18455 D104 0.02632 0.00000 -0.00003 0.00000 -0.00002 0.02630 D105 -3.13433 0.00000 -0.00005 0.00002 -0.00003 -3.13436 D106 0.00247 0.00000 -0.00002 0.00001 -0.00001 0.00246 D107 -3.13918 0.00000 -0.00002 0.00002 -0.00001 -3.13919 D108 -3.13702 0.00000 -0.00003 0.00000 -0.00002 -3.13704 D109 0.00451 0.00000 -0.00003 0.00001 -0.00002 0.00449 D110 0.00814 0.00000 -0.00001 0.00000 -0.00001 0.00813 D111 -3.13842 -0.00000 -0.00000 -0.00002 -0.00002 -3.13844 D112 -3.13339 -0.00000 -0.00001 -0.00001 -0.00001 -3.13340 D113 0.00323 -0.00000 0.00001 -0.00003 -0.00002 0.00321 D114 -0.00123 -0.00000 0.00002 -0.00001 0.00001 -0.00121 D115 3.13809 -0.00000 0.00002 -0.00000 0.00002 3.13811 D116 -3.13785 0.00000 0.00001 0.00001 0.00002 -3.13783 D117 0.00147 0.00000 0.00001 0.00002 0.00002 0.00149 D118 -0.01660 -0.00000 -0.00000 0.00001 0.00000 -0.01659 D119 -3.13937 -0.00000 0.00003 -0.00001 0.00001 -3.13936 D120 3.12726 -0.00000 0.00000 0.00000 0.00000 3.12726 D121 0.00449 -0.00000 0.00003 -0.00002 0.00001 0.00450 D122 3.06811 0.00000 -0.00005 0.00000 -0.00005 3.06806 D123 -0.07537 -0.00000 -0.00006 -0.00001 -0.00008 -0.07545 D124 0.01928 -0.00000 -0.00003 -0.00000 -0.00003 0.01925 D125 -3.12421 -0.00000 -0.00004 -0.00002 -0.00006 -3.12426 D126 -3.07730 -0.00000 0.00005 -0.00002 0.00003 -3.07727 D127 0.03971 -0.00000 0.00005 -0.00003 0.00001 0.03972 D128 -0.02623 -0.00000 0.00002 -0.00002 0.00001 -0.02622 D129 3.09078 -0.00000 0.00002 -0.00003 -0.00001 3.09077 D130 0.00051 0.00000 0.00001 0.00002 0.00003 0.00054 D131 3.14093 0.00000 -0.00000 0.00003 0.00003 3.14096 D132 -3.13922 0.00000 0.00002 0.00003 0.00005 -3.13917 D133 0.00120 0.00000 0.00001 0.00005 0.00006 0.00125 D134 -0.01381 -0.00000 0.00001 -0.00001 -0.00000 -0.01381 D135 3.13559 0.00000 0.00001 -0.00000 0.00000 3.13559 D136 3.12896 -0.00000 0.00002 -0.00002 -0.00000 3.12896 D137 -0.00482 -0.00000 0.00002 -0.00002 0.00000 -0.00482 D138 0.00689 -0.00000 -0.00002 -0.00001 -0.00003 0.00687 D139 -3.12636 -0.00000 -0.00001 -0.00002 -0.00004 -3.12640 D140 3.14067 -0.00000 -0.00002 -0.00002 -0.00003 3.14064 D141 0.00742 -0.00000 -0.00001 -0.00003 -0.00004 0.00738 D142 0.01349 0.00000 0.00000 0.00002 0.00002 0.01351 D143 -3.10296 0.00000 0.00000 0.00004 0.00004 -3.10292 D144 -3.13639 0.00000 -0.00000 0.00003 0.00003 -3.13636 D145 0.03035 0.00000 -0.00000 0.00005 0.00005 0.03040 D146 -3.12283 -0.00000 -0.00006 -0.00004 -0.00009 -3.12292 D147 0.01111 -0.00000 -0.00009 -0.00004 -0.00013 0.01098 D148 0.00329 -0.00000 0.00000 -0.00002 -0.00002 0.00327 D149 3.13723 -0.00000 -0.00004 -0.00002 -0.00006 3.13717 D150 -3.13613 0.00000 0.00004 0.00004 0.00009 -3.13604 D151 0.03028 0.00000 0.00000 0.00008 0.00008 0.03036 D152 0.02122 0.00000 -0.00001 0.00003 0.00001 0.02124 D153 -3.09556 0.00000 -0.00006 0.00007 0.00001 -3.09555 D154 -0.02159 0.00000 0.00001 -0.00000 0.00001 -0.02158 D155 3.12270 -0.00000 0.00002 -0.00001 0.00001 3.12271 D156 3.12760 0.00000 0.00005 -0.00000 0.00004 3.12764 D157 -0.01130 0.00000 0.00005 -0.00001 0.00005 -0.01125 D158 0.01533 0.00000 -0.00001 0.00002 0.00001 0.01534 D159 -3.13341 0.00000 -0.00002 0.00002 0.00000 -3.13340 D160 -3.12897 0.00000 -0.00001 0.00002 0.00001 -3.12896 D161 0.00548 0.00000 -0.00002 0.00002 0.00000 0.00548 D162 0.00907 -0.00000 -0.00000 -0.00001 -0.00002 0.00905 D163 3.13327 -0.00000 -0.00000 -0.00001 -0.00001 3.13326 D164 -3.12538 -0.00000 0.00000 -0.00001 -0.00001 -3.12539 D165 -0.00117 -0.00000 0.00001 -0.00001 -0.00001 -0.00118 D166 -0.02758 -0.00000 0.00002 -0.00001 0.00000 -0.02758 D167 3.08916 -0.00000 0.00006 -0.00005 0.00001 3.08917 D168 3.13131 -0.00000 0.00001 -0.00001 0.00000 3.13131 D169 -0.03513 -0.00000 0.00006 -0.00005 0.00001 -0.03513 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001511 0.001800 YES RMS Displacement 0.000278 0.001200 YES Predicted change in Energy=-6.347871D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.886 -DE/DX = 0.0 ! ! R2 R(1,16) 1.8379 -DE/DX = 0.0 ! ! R3 R(1,19) 1.9416 -DE/DX = 0.0 ! ! R4 R(1,30) 1.8658 -DE/DX = 0.0 ! ! R5 R(1,41) 1.8559 -DE/DX = 0.0 ! ! R6 R(2,3) 1.5245 -DE/DX = 0.0 ! ! R7 R(2,17) 1.0941 -DE/DX = 0.0 ! ! R8 R(2,18) 1.0967 -DE/DX = 0.0 ! ! R9 R(3,4) 1.5433 -DE/DX = 0.0 ! ! R10 R(3,7) 1.5389 -DE/DX = 0.0 ! ! R11 R(3,16) 1.4359 -DE/DX = 0.0 ! ! R12 R(4,5) 1.5471 -DE/DX = 0.0 ! ! R13 R(4,14) 1.0942 -DE/DX = 0.0 ! ! R14 R(4,15) 1.0986 -DE/DX = 0.0 ! ! R15 R(5,6) 1.561 -DE/DX = 0.0 ! ! R16 R(5,12) 1.0953 -DE/DX = 0.0 ! ! R17 R(5,13) 1.0948 -DE/DX = 0.0 ! ! R18 R(6,7) 1.5423 -DE/DX = 0.0 ! ! R19 R(6,10) 1.0952 -DE/DX = 0.0 ! ! R20 R(6,11) 1.0944 -DE/DX = 0.0 ! ! R21 R(7,8) 1.0989 -DE/DX = 0.0 ! ! R22 R(7,9) 1.0951 -DE/DX = 0.0 ! ! R23 R(19,20) 1.4028 -DE/DX = 0.0 ! ! R24 R(19,24) 1.4093 -DE/DX = 0.0 ! ! R25 R(20,21) 1.3996 -DE/DX = 0.0 ! ! R26 R(20,29) 1.085 -DE/DX = 0.0 ! ! R27 R(21,22) 1.3929 -DE/DX = 0.0 ! ! R28 R(21,28) 1.0875 -DE/DX = 0.0 ! ! R29 R(22,23) 1.3971 -DE/DX = 0.0 ! ! R30 R(22,27) 1.087 -DE/DX = 0.0 ! ! R31 R(23,24) 1.3942 -DE/DX = 0.0 ! ! R32 R(23,26) 1.0875 -DE/DX = 0.0 ! ! R33 R(24,25) 1.0886 -DE/DX = 0.0 ! ! R34 R(30,31) 1.4062 -DE/DX = 0.0 ! ! R35 R(30,35) 1.4056 -DE/DX = 0.0 ! ! R36 R(31,32) 1.3955 -DE/DX = 0.0 ! ! R37 R(31,40) 1.0828 -DE/DX = 0.0 ! ! R38 R(32,33) 1.3949 -DE/DX = 0.0 ! ! R39 R(32,39) 1.0869 -DE/DX = 0.0 ! ! R40 R(33,34) 1.3947 -DE/DX = 0.0 ! ! R41 R(33,38) 1.087 -DE/DX = 0.0 ! ! R42 R(34,35) 1.3954 -DE/DX = 0.0 ! ! R43 R(34,37) 1.0869 -DE/DX = 0.0 ! ! R44 R(35,36) 1.0819 -DE/DX = 0.0 ! ! R45 R(41,42) 1.4028 -DE/DX = 0.0 ! ! R46 R(41,46) 1.4003 -DE/DX = 0.0 ! ! R47 R(42,43) 1.3949 -DE/DX = 0.0 ! ! R48 R(42,51) 1.0857 -DE/DX = 0.0 ! ! R49 R(43,44) 1.3961 -DE/DX = 0.0 ! ! R50 R(43,50) 1.0868 -DE/DX = 0.0 ! ! R51 R(44,45) 1.3951 -DE/DX = 0.0 ! ! R52 R(44,49) 1.0869 -DE/DX = 0.0 ! ! R53 R(45,46) 1.3961 -DE/DX = 0.0 ! ! R54 R(45,48) 1.0869 -DE/DX = 0.0 ! ! R55 R(46,47) 1.0832 -DE/DX = 0.0 ! ! A1 A(2,1,16) 73.3441 -DE/DX = 0.0 ! ! A2 A(2,1,19) 90.8397 -DE/DX = 0.0 ! ! A3 A(2,1,30) 122.7297 -DE/DX = 0.0 ! ! A4 A(2,1,41) 126.6666 -DE/DX = 0.0 ! ! A5 A(16,1,19) 163.6312 -DE/DX = 0.0 ! ! A6 A(16,1,30) 93.9619 -DE/DX = 0.0 ! ! A7 A(16,1,41) 89.9278 -DE/DX = 0.0 ! ! A8 A(19,1,30) 98.2734 -DE/DX = 0.0 ! ! A9 A(19,1,41) 96.4504 -DE/DX = 0.0 ! ! A10 A(30,1,41) 108.3501 -DE/DX = 0.0 ! ! A11 A(1,2,3) 91.7429 -DE/DX = 0.0 ! ! A12 A(1,2,17) 114.17 -DE/DX = 0.0 ! ! A13 A(1,2,18) 109.4022 -DE/DX = 0.0 ! ! A14 A(3,2,17) 117.9354 -DE/DX = 0.0 ! ! A15 A(3,2,18) 114.8528 -DE/DX = 0.0 ! ! A16 A(17,2,18) 107.8962 -DE/DX = 0.0 ! ! A17 A(2,3,4) 116.8807 -DE/DX = 0.0 ! ! A18 A(2,3,7) 118.4037 -DE/DX = 0.0 ! ! A19 A(2,3,16) 97.3777 -DE/DX = 0.0 ! ! A20 A(4,3,7) 101.4594 -DE/DX = 0.0 ! ! A21 A(4,3,16) 112.2106 -DE/DX = 0.0 ! ! A22 A(7,3,16) 110.9155 -DE/DX = 0.0 ! ! A23 A(3,4,5) 104.575 -DE/DX = 0.0 ! ! A24 A(3,4,14) 112.2187 -DE/DX = 0.0 ! ! A25 A(3,4,15) 108.8562 -DE/DX = 0.0 ! ! A26 A(5,4,14) 113.4838 -DE/DX = 0.0 ! ! A27 A(5,4,15) 110.2608 -DE/DX = 0.0 ! ! A28 A(14,4,15) 107.3935 -DE/DX = 0.0 ! ! A29 A(4,5,6) 105.5899 -DE/DX = 0.0 ! ! A30 A(4,5,12) 111.463 -DE/DX = 0.0 ! ! A31 A(4,5,13) 110.6319 -DE/DX = 0.0 ! ! A32 A(6,5,12) 112.1745 -DE/DX = 0.0 ! ! A33 A(6,5,13) 110.2212 -DE/DX = 0.0 ! ! A34 A(12,5,13) 106.8201 -DE/DX = 0.0 ! ! A35 A(5,6,7) 105.3015 -DE/DX = 0.0 ! ! A36 A(5,6,10) 112.5241 -DE/DX = 0.0 ! ! A37 A(5,6,11) 109.9527 -DE/DX = 0.0 ! ! A38 A(7,6,10) 112.2178 -DE/DX = 0.0 ! ! A39 A(7,6,11) 109.5439 -DE/DX = 0.0 ! ! A40 A(10,6,11) 107.2977 -DE/DX = 0.0 ! ! A41 A(3,7,6) 103.9316 -DE/DX = 0.0 ! ! A42 A(3,7,8) 109.0836 -DE/DX = 0.0 ! ! A43 A(3,7,9) 112.3616 -DE/DX = 0.0 ! ! A44 A(6,7,8) 110.5437 -DE/DX = 0.0 ! ! A45 A(6,7,9) 113.3361 -DE/DX = 0.0 ! ! A46 A(8,7,9) 107.5423 -DE/DX = 0.0 ! ! A47 A(1,16,3) 96.7049 -DE/DX = 0.0 ! ! A48 A(1,19,20) 123.7392 -DE/DX = 0.0 ! ! A49 A(1,19,24) 118.3575 -DE/DX = 0.0 ! ! A50 A(20,19,24) 116.906 -DE/DX = 0.0 ! ! A51 A(19,20,21) 121.5612 -DE/DX = 0.0 ! ! A52 A(19,20,29) 120.0516 -DE/DX = 0.0 ! ! A53 A(21,20,29) 118.3871 -DE/DX = 0.0 ! ! A54 A(20,21,22) 120.3975 -DE/DX = 0.0 ! ! A55 A(20,21,28) 119.5129 -DE/DX = 0.0 ! ! A56 A(22,21,28) 120.0896 -DE/DX = 0.0 ! ! A57 A(21,22,23) 119.168 -DE/DX = 0.0 ! ! A58 A(21,22,27) 120.4667 -DE/DX = 0.0 ! ! A59 A(23,22,27) 120.3647 -DE/DX = 0.0 ! ! A60 A(22,23,24) 120.0408 -DE/DX = 0.0 ! ! A61 A(22,23,26) 120.1544 -DE/DX = 0.0 ! ! A62 A(24,23,26) 119.8047 -DE/DX = 0.0 ! ! A63 A(19,24,23) 121.9109 -DE/DX = 0.0 ! ! A64 A(19,24,25) 119.6619 -DE/DX = 0.0 ! ! A65 A(23,24,25) 118.4184 -DE/DX = 0.0 ! ! A66 A(1,30,31) 122.0411 -DE/DX = 0.0 ! ! A67 A(1,30,35) 119.71 -DE/DX = 0.0 ! ! A68 A(31,30,35) 118.0365 -DE/DX = 0.0 ! ! A69 A(30,31,32) 120.9535 -DE/DX = 0.0 ! ! A70 A(30,31,40) 120.3264 -DE/DX = 0.0 ! ! A71 A(32,31,40) 118.7199 -DE/DX = 0.0 ! ! A72 A(31,32,33) 120.3181 -DE/DX = 0.0 ! ! A73 A(31,32,39) 119.4423 -DE/DX = 0.0 ! ! A74 A(33,32,39) 120.2396 -DE/DX = 0.0 ! ! A75 A(32,33,34) 119.3782 -DE/DX = 0.0 ! ! A76 A(32,33,38) 120.2598 -DE/DX = 0.0 ! ! A77 A(34,33,38) 120.3604 -DE/DX = 0.0 ! ! A78 A(33,34,35) 120.4001 -DE/DX = 0.0 ! ! A79 A(33,34,37) 120.1547 -DE/DX = 0.0 ! ! A80 A(35,34,37) 119.4435 -DE/DX = 0.0 ! ! A81 A(30,35,34) 120.896 -DE/DX = 0.0 ! ! A82 A(30,35,36) 118.4023 -DE/DX = 0.0 ! ! A83 A(34,35,36) 120.6864 -DE/DX = 0.0 ! ! A84 A(1,41,42) 119.7356 -DE/DX = 0.0 ! ! A85 A(1,41,46) 121.4955 -DE/DX = 0.0 ! ! A86 A(42,41,46) 118.7627 -DE/DX = 0.0 ! ! A87 A(41,42,43) 120.6656 -DE/DX = 0.0 ! ! A88 A(41,42,51) 120.0374 -DE/DX = 0.0 ! ! A89 A(43,42,51) 119.2956 -DE/DX = 0.0 ! ! A90 A(42,43,44) 120.1169 -DE/DX = 0.0 ! ! A91 A(42,43,50) 119.663 -DE/DX = 0.0 ! ! A92 A(44,43,50) 120.2198 -DE/DX = 0.0 ! ! A93 A(43,44,45) 119.621 -DE/DX = 0.0 ! ! A94 A(43,44,49) 120.1635 -DE/DX = 0.0 ! ! A95 A(45,44,49) 120.2142 -DE/DX = 0.0 ! ! A96 A(44,45,46) 120.2333 -DE/DX = 0.0 ! ! A97 A(44,45,48) 120.1545 -DE/DX = 0.0 ! ! A98 A(46,45,48) 119.6048 -DE/DX = 0.0 ! ! A99 A(41,46,45) 120.5759 -DE/DX = 0.0 ! ! A100 A(41,46,47) 119.6282 -DE/DX = 0.0 ! ! A101 A(45,46,47) 119.7807 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) -6.0497 -DE/DX = 0.0 ! ! D2 D(16,1,2,17) -127.8786 -DE/DX = 0.0 ! ! D3 D(16,1,2,18) 111.1129 -DE/DX = 0.0 ! ! D4 D(19,1,2,3) 178.2321 -DE/DX = 0.0 ! ! D5 D(19,1,2,17) 56.4031 -DE/DX = 0.0 ! ! D6 D(19,1,2,18) -64.6053 -DE/DX = 0.0 ! ! D7 D(30,1,2,3) 77.8335 -DE/DX = 0.0 ! ! D8 D(30,1,2,17) -43.9954 -DE/DX = 0.0 ! ! D9 D(30,1,2,18) -165.0039 -DE/DX = 0.0 ! ! D10 D(41,1,2,3) -83.0839 -DE/DX = 0.0 ! ! D11 D(41,1,2,17) 155.0871 -DE/DX = 0.0 ! ! D12 D(41,1,2,18) 34.0787 -DE/DX = 0.0 ! ! D13 D(2,1,16,3) 6.4658 -DE/DX = 0.0 ! ! D14 D(19,1,16,3) 21.8267 -DE/DX = 0.0 ! ! D15 D(30,1,16,3) -116.5579 -DE/DX = 0.0 ! ! D16 D(41,1,16,3) 135.0517 -DE/DX = 0.0 ! ! D17 D(2,1,19,20) 104.6659 -DE/DX = 0.0 ! ! D18 D(2,1,19,24) -63.5382 -DE/DX = 0.0 ! ! D19 D(16,1,19,20) 89.9627 -DE/DX = 0.0 ! ! D20 D(16,1,19,24) -78.2414 -DE/DX = 0.0 ! ! D21 D(30,1,19,20) -132.0663 -DE/DX = 0.0 ! ! D22 D(30,1,19,24) 59.7295 -DE/DX = 0.0 ! ! D23 D(41,1,19,20) -22.3964 -DE/DX = 0.0 ! ! D24 D(41,1,19,24) 169.3994 -DE/DX = 0.0 ! ! D25 D(2,1,30,31) 112.996 -DE/DX = 0.0 ! ! D26 D(2,1,30,35) -72.4053 -DE/DX = 0.0 ! ! D27 D(16,1,30,31) -174.2828 -DE/DX = 0.0 ! ! D28 D(16,1,30,35) 0.316 -DE/DX = 0.0 ! ! D29 D(19,1,30,31) 16.6194 -DE/DX = 0.0 ! ! D30 D(19,1,30,35) -168.7819 -DE/DX = 0.0 ! ! D31 D(41,1,30,31) -83.0427 -DE/DX = 0.0 ! ! D32 D(41,1,30,35) 91.556 -DE/DX = 0.0 ! ! D33 D(2,1,41,42) -155.8 -DE/DX = 0.0 ! ! D34 D(2,1,41,46) 25.1114 -DE/DX = 0.0 ! ! D35 D(16,1,41,42) 135.1939 -DE/DX = 0.0 ! ! D36 D(16,1,41,46) -43.8946 -DE/DX = 0.0 ! ! D37 D(19,1,41,42) -59.9136 -DE/DX = 0.0 ! ! D38 D(19,1,41,46) 120.9979 -DE/DX = 0.0 ! ! D39 D(30,1,41,42) 41.0434 -DE/DX = 0.0 ! ! D40 D(30,1,41,46) -138.0451 -DE/DX = 0.0 ! ! D41 D(1,2,3,4) -112.0486 -DE/DX = 0.0 ! ! D42 D(1,2,3,7) 126.1249 -DE/DX = 0.0 ! ! D43 D(1,2,3,16) 7.4879 -DE/DX = 0.0 ! ! D44 D(17,2,3,4) 6.6237 -DE/DX = 0.0 ! ! D45 D(17,2,3,7) -115.2029 -DE/DX = 0.0 ! ! D46 D(17,2,3,16) 126.1601 -DE/DX = 0.0 ! ! D47 D(18,2,3,4) 135.5951 -DE/DX = 0.0 ! ! D48 D(18,2,3,7) 13.7686 -DE/DX = 0.0 ! ! D49 D(18,2,3,16) -104.8684 -DE/DX = 0.0 ! ! D50 D(2,3,4,5) -170.6809 -DE/DX = 0.0 ! ! D51 D(2,3,4,14) 65.8852 -DE/DX = 0.0 ! ! D52 D(2,3,4,15) -52.8476 -DE/DX = 0.0 ! ! D53 D(7,3,4,5) -40.3719 -DE/DX = 0.0 ! ! D54 D(7,3,4,14) -163.8059 -DE/DX = 0.0 ! ! D55 D(7,3,4,15) 77.4614 -DE/DX = 0.0 ! ! D56 D(16,3,4,5) 78.0666 -DE/DX = 0.0 ! ! D57 D(16,3,4,14) -45.3673 -DE/DX = 0.0 ! ! D58 D(16,3,4,15) -164.1001 -DE/DX = 0.0 ! ! D59 D(2,3,7,6) 172.3056 -DE/DX = 0.0 ! ! D60 D(2,3,7,8) 54.3749 -DE/DX = 0.0 ! ! D61 D(2,3,7,9) -64.7815 -DE/DX = 0.0 ! ! D62 D(4,3,7,6) 42.9529 -DE/DX = 0.0 ! ! D63 D(4,3,7,8) -74.9777 -DE/DX = 0.0 ! ! D64 D(4,3,7,9) 165.8659 -DE/DX = 0.0 ! ! D65 D(16,3,7,6) -76.4127 -DE/DX = 0.0 ! ! D66 D(16,3,7,8) 165.6567 -DE/DX = 0.0 ! ! D67 D(16,3,7,9) 46.5003 -DE/DX = 0.0 ! ! D68 D(2,3,16,1) -7.7347 -DE/DX = 0.0 ! ! D69 D(4,3,16,1) 115.3116 -DE/DX = 0.0 ! ! D70 D(7,3,16,1) -131.9963 -DE/DX = 0.0 ! ! D71 D(3,4,5,6) 22.549 -DE/DX = 0.0 ! ! D72 D(3,4,5,12) 144.6045 -DE/DX = 0.0 ! ! D73 D(3,4,5,13) -96.6926 -DE/DX = 0.0 ! ! D74 D(14,4,5,6) 145.1627 -DE/DX = 0.0 ! ! D75 D(14,4,5,12) -92.7818 -DE/DX = 0.0 ! ! D76 D(14,4,5,13) 25.9211 -DE/DX = 0.0 ! ! D77 D(15,4,5,6) -94.3196 -DE/DX = 0.0 ! ! D78 D(15,4,5,12) 27.7359 -DE/DX = 0.0 ! ! D79 D(15,4,5,13) 146.4388 -DE/DX = 0.0 ! ! D80 D(4,5,6,7) 4.0528 -DE/DX = 0.0 ! ! D81 D(4,5,6,10) 126.5911 -DE/DX = 0.0 ! ! D82 D(4,5,6,11) -113.871 -DE/DX = 0.0 ! ! D83 D(12,5,6,7) -117.5437 -DE/DX = 0.0 ! ! D84 D(12,5,6,10) 4.9945 -DE/DX = 0.0 ! ! D85 D(12,5,6,11) 124.5324 -DE/DX = 0.0 ! ! D86 D(13,5,6,7) 123.5661 -DE/DX = 0.0 ! ! D87 D(13,5,6,10) -113.8957 -DE/DX = 0.0 ! ! D88 D(13,5,6,11) 5.6422 -DE/DX = 0.0 ! ! D89 D(5,6,7,3) -29.2272 -DE/DX = 0.0 ! ! D90 D(5,6,7,8) 87.6896 -DE/DX = 0.0 ! ! D91 D(5,6,7,9) -151.4979 -DE/DX = 0.0 ! ! D92 D(10,6,7,3) -151.9623 -DE/DX = 0.0 ! ! D93 D(10,6,7,8) -35.0455 -DE/DX = 0.0 ! ! D94 D(10,6,7,9) 85.767 -DE/DX = 0.0 ! ! D95 D(11,6,7,3) 88.9719 -DE/DX = 0.0 ! ! D96 D(11,6,7,8) -154.1113 -DE/DX = 0.0 ! ! D97 D(11,6,7,9) -33.2988 -DE/DX = 0.0 ! ! D98 D(1,19,20,21) -169.4616 -DE/DX = 0.0 ! ! D99 D(1,19,20,29) 10.4159 -DE/DX = 0.0 ! ! D100 D(24,19,20,21) -1.0999 -DE/DX = 0.0 ! ! D101 D(24,19,20,29) 178.7777 -DE/DX = 0.0 ! ! D102 D(1,19,24,23) 170.5184 -DE/DX = 0.0 ! ! D103 D(1,19,24,25) -10.5732 -DE/DX = 0.0 ! ! D104 D(20,19,24,23) 1.508 -DE/DX = 0.0 ! ! D105 D(20,19,24,25) -179.5836 -DE/DX = 0.0 ! ! D106 D(19,20,21,22) 0.1415 -DE/DX = 0.0 ! ! D107 D(19,20,21,28) -179.862 -DE/DX = 0.0 ! ! D108 D(29,20,21,22) -179.738 -DE/DX = 0.0 ! ! D109 D(29,20,21,28) 0.2584 -DE/DX = 0.0 ! ! D110 D(20,21,22,23) 0.4665 -DE/DX = 0.0 ! ! D111 D(20,21,22,27) -179.8184 -DE/DX = 0.0 ! ! D112 D(28,21,22,23) -179.5299 -DE/DX = 0.0 ! ! D113 D(28,21,22,27) 0.1852 -DE/DX = 0.0 ! ! D114 D(21,22,23,24) -0.0703 -DE/DX = 0.0 ! ! D115 D(21,22,23,26) 179.7995 -DE/DX = 0.0 ! ! D116 D(27,22,23,24) -179.7857 -DE/DX = 0.0 ! ! D117 D(27,22,23,26) 0.0841 -DE/DX = 0.0 ! ! D118 D(22,23,24,19) -0.9511 -DE/DX = 0.0 ! ! D119 D(22,23,24,25) -179.8725 -DE/DX = 0.0 ! ! D120 D(26,23,24,19) 179.1787 -DE/DX = 0.0 ! ! D121 D(26,23,24,25) 0.2572 -DE/DX = 0.0 ! ! D122 D(1,30,31,32) 175.7898 -DE/DX = 0.0 ! ! D123 D(1,30,31,40) -4.3185 -DE/DX = 0.0 ! ! D124 D(35,30,31,32) 1.1046 -DE/DX = 0.0 ! ! D125 D(35,30,31,40) -179.0038 -DE/DX = 0.0 ! ! D126 D(1,30,35,34) -176.3162 -DE/DX = 0.0 ! ! D127 D(1,30,35,36) 2.2751 -DE/DX = 0.0 ! ! D128 D(31,30,35,34) -1.5028 -DE/DX = 0.0 ! ! D129 D(31,30,35,36) 177.0884 -DE/DX = 0.0 ! ! D130 D(30,31,32,33) 0.0293 -DE/DX = 0.0 ! ! D131 D(30,31,32,39) 179.9619 -DE/DX = 0.0 ! ! D132 D(40,31,32,33) -179.8641 -DE/DX = 0.0 ! ! D133 D(40,31,32,39) 0.0685 -DE/DX = 0.0 ! ! D134 D(31,32,33,34) -0.7915 -DE/DX = 0.0 ! ! D135 D(31,32,33,38) 179.6559 -DE/DX = 0.0 ! ! D136 D(39,32,33,34) 179.2765 -DE/DX = 0.0 ! ! D137 D(39,32,33,38) -0.2761 -DE/DX = 0.0 ! ! D138 D(32,33,34,35) 0.3949 -DE/DX = 0.0 ! ! D139 D(32,33,34,37) -179.1272 -DE/DX = 0.0 ! ! D140 D(38,33,34,35) 179.9471 -DE/DX = 0.0 ! ! D141 D(38,33,34,37) 0.4249 -DE/DX = 0.0 ! ! D142 D(33,34,35,30) 0.7727 -DE/DX = 0.0 ! ! D143 D(33,34,35,36) -177.7863 -DE/DX = 0.0 ! ! D144 D(37,34,35,30) -179.7018 -DE/DX = 0.0 ! ! D145 D(37,34,35,36) 1.7392 -DE/DX = 0.0 ! ! D146 D(1,41,42,43) -178.9249 -DE/DX = 0.0 ! ! D147 D(1,41,42,51) 0.6367 -DE/DX = 0.0 ! ! D148 D(46,41,42,43) 0.1885 -DE/DX = 0.0 ! ! D149 D(46,41,42,51) 179.7501 -DE/DX = 0.0 ! ! D150 D(1,41,46,45) -179.6869 -DE/DX = 0.0 ! ! D151 D(1,41,46,47) 1.7347 -DE/DX = 0.0 ! ! D152 D(42,41,46,45) 1.2159 -DE/DX = 0.0 ! ! D153 D(42,41,46,47) -177.3625 -DE/DX = 0.0 ! ! D154 D(41,42,43,44) -1.2369 -DE/DX = 0.0 ! ! D155 D(41,42,43,50) 178.9175 -DE/DX = 0.0 ! ! D156 D(51,42,43,44) 179.1982 -DE/DX = 0.0 ! ! D157 D(51,42,43,50) -0.6474 -DE/DX = 0.0 ! ! D158 D(42,43,44,45) 0.8783 -DE/DX = 0.0 ! ! D159 D(42,43,44,49) -179.5309 -DE/DX = 0.0 ! ! D160 D(50,43,44,45) -179.2769 -DE/DX = 0.0 ! ! D161 D(50,43,44,49) 0.3138 -DE/DX = 0.0 ! ! D162 D(43,44,45,46) 0.5197 -DE/DX = 0.0 ! ! D163 D(43,44,45,48) 179.5234 -DE/DX = 0.0 ! ! D164 D(49,44,45,46) -179.0708 -DE/DX = 0.0 ! ! D165 D(49,44,45,48) -0.0672 -DE/DX = 0.0 ! ! D166 D(44,45,46,41) -1.5802 -DE/DX = 0.0 ! ! D167 D(44,45,46,47) 176.9961 -DE/DX = 0.0 ! ! D168 D(48,45,46,41) 179.4106 -DE/DX = 0.0 ! ! D169 D(48,45,46,47) -2.0131 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C24H25OP Framework group C1[X(C24H25OP)] Deg. of freedom 147 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 0.003495 0.037649 -0.199825 2 6 0 -0.852356 0.078386 -1.880003 3 6 0 -2.225307 0.204985 -1.229625 4 6 0 -3.180373 -0.998454 -1.375929 5 6 0 -4.538018 -0.485451 -0.839973 6 6 0 -4.477287 1.069517 -0.963453 7 6 0 -3.134008 1.370420 -1.658891 8 1 0 -3.252263 1.350293 -2.751193 9 1 0 -2.715336 2.346019 -1.390126 10 1 0 -5.330003 1.480237 -1.514437 11 1 0 -4.483914 1.523758 0.032203 12 1 0 -5.377023 -0.912154 -1.399986 13 1 0 -4.674670 -0.776909 0.206427 14 1 0 -2.811701 -1.885388 -0.851776 15 1 0 -3.264827 -1.257371 -2.440212 16 8 0 -1.773631 0.378253 0.122331 17 1 0 -0.659179 -0.800295 -2.502551 18 1 0 -0.522105 0.964322 -2.435704 19 6 0 1.733062 -0.182587 -1.054230 20 6 0 2.682077 0.844186 -1.168423 21 6 0 3.816925 0.706340 -1.975876 22 6 0 4.031461 -0.466680 -2.695804 23 6 0 3.094759 -1.499630 -2.609334 24 6 0 1.962988 -1.350341 -1.808911 25 1 0 1.251410 -2.172713 -1.759244 26 1 0 3.244602 -2.421062 -3.167131 27 1 0 4.913914 -0.576078 -3.320933 28 1 0 4.532462 1.522902 -2.038206 29 1 0 2.545207 1.773466 -0.625282 30 6 0 0.040080 -1.485640 0.877023 31 6 0 1.232432 -2.181133 1.145311 32 6 0 1.248700 -3.265886 2.023122 33 6 0 0.074661 -3.680504 2.651942 34 6 0 -1.112549 -2.990469 2.408039 35 6 0 -1.129552 -1.900417 1.537076 36 1 0 -2.040059 -1.339819 1.371851 37 1 0 -2.031866 -3.293906 2.902231 38 1 0 0.087343 -4.529045 3.331215 39 1 0 2.184057 -3.786181 2.212194 40 1 0 2.158324 -1.882731 0.669677 41 6 0 0.470370 1.500940 0.841888 42 6 0 1.510636 1.386512 1.775976 43 6 0 1.862812 2.467222 2.584577 44 6 0 1.196574 3.687015 2.452934 45 6 0 0.165427 3.812525 1.521619 46 6 0 -0.206104 2.722102 0.733003 47 1 0 -1.039470 2.813333 0.047048 48 1 0 -0.364254 4.755868 1.417321 49 1 0 1.475495 4.531794 3.077298 50 1 0 2.659651 2.355193 3.315150 51 1 0 2.046376 0.447961 1.880542 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2135783 0.1733304 0.1564807 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.16404 -19.09324 -10.22063 -10.19777 -10.19463 Alpha occ. eigenvalues -- -10.19411 -10.19259 -10.19184 -10.19165 -10.19156 Alpha occ. eigenvalues -- -10.19022 -10.18990 -10.18969 -10.18917 -10.18588 Alpha occ. eigenvalues -- -10.18533 -10.18459 -10.18366 -10.18357 -10.18137 Alpha occ. eigenvalues -- -10.18075 -10.17586 -10.16887 -10.16795 -10.16768 Alpha occ. eigenvalues -- -10.16630 -6.61492 -4.77830 -4.77766 -4.77689 Alpha occ. eigenvalues -- -0.97650 -0.85542 -0.85046 -0.84219 -0.80815 Alpha occ. eigenvalues -- -0.76792 -0.74461 -0.74354 -0.74311 -0.73723 Alpha occ. eigenvalues -- -0.73390 -0.72051 -0.69805 -0.67205 -0.62930 Alpha occ. eigenvalues -- -0.60515 -0.60256 -0.59950 -0.58996 -0.58734 Alpha occ. eigenvalues -- -0.56042 -0.55661 -0.51973 -0.51698 -0.50888 Alpha occ. eigenvalues -- -0.50132 -0.47123 -0.46681 -0.45601 -0.45115 Alpha occ. eigenvalues -- -0.44876 -0.44692 -0.44317 -0.43981 -0.43051 Alpha occ. eigenvalues -- -0.42382 -0.41966 -0.41710 -0.41092 -0.40681 Alpha occ. eigenvalues -- -0.40220 -0.39991 -0.38490 -0.36771 -0.36323 Alpha occ. eigenvalues -- -0.35869 -0.35340 -0.34374 -0.34276 -0.34022 Alpha occ. eigenvalues -- -0.33616 -0.33516 -0.32686 -0.32295 -0.32237 Alpha occ. eigenvalues -- -0.31349 -0.30636 -0.29066 -0.25981 -0.25184 Alpha occ. eigenvalues -- -0.25147 -0.24766 -0.24069 -0.23908 -0.23040 Alpha occ. eigenvalues -- -0.22579 Alpha virt. eigenvalues -- -0.02475 -0.01280 -0.00711 0.00048 0.00261 Alpha virt. eigenvalues -- 0.01232 0.06073 0.07726 0.09519 0.09660 Alpha virt. eigenvalues -- 0.10170 0.10600 0.11036 0.11768 0.13222 Alpha virt. eigenvalues -- 0.13522 0.14167 0.14663 0.14868 0.15275 Alpha virt. eigenvalues -- 0.15675 0.16013 0.16223 0.16569 0.17265 Alpha virt. eigenvalues -- 0.17771 0.17910 0.18262 0.18453 0.19187 Alpha virt. eigenvalues -- 0.19632 0.19738 0.20209 0.20510 0.21212 Alpha virt. eigenvalues -- 0.22233 0.23193 0.23868 0.24523 0.25988 Alpha virt. eigenvalues -- 0.26465 0.26878 0.28257 0.29063 0.29879 Alpha virt. eigenvalues -- 0.30402 0.30934 0.31203 0.31348 0.32289 Alpha virt. eigenvalues -- 0.32475 0.32753 0.33165 0.34127 0.34409 Alpha virt. eigenvalues -- 0.34621 0.35691 0.37586 0.39868 0.42436 Alpha virt. eigenvalues -- 0.45225 0.45768 0.50671 0.52370 0.52823 Alpha virt. eigenvalues -- 0.52914 0.53495 0.53791 0.53883 0.54281 Alpha virt. eigenvalues -- 0.54678 0.55106 0.55715 0.56207 0.56759 Alpha virt. eigenvalues -- 0.57255 0.57502 0.57610 0.58128 0.58360 Alpha virt. eigenvalues -- 0.58756 0.59274 0.59645 0.59883 0.60119 Alpha virt. eigenvalues -- 0.60268 0.60730 0.60829 0.61335 0.61406 Alpha virt. eigenvalues -- 0.61663 0.61857 0.62152 0.62605 0.62788 Alpha virt. eigenvalues -- 0.63155 0.63728 0.64799 0.64988 0.65821 Alpha virt. eigenvalues -- 0.66091 0.66603 0.67411 0.68064 0.69969 Alpha virt. eigenvalues -- 0.70579 0.71374 0.74030 0.75263 0.75942 Alpha virt. eigenvalues -- 0.77462 0.77929 0.78797 0.80047 0.81333 Alpha virt. eigenvalues -- 0.82267 0.82776 0.83637 0.83699 0.84000 Alpha virt. eigenvalues -- 0.84171 0.84636 0.84846 0.84936 0.85191 Alpha virt. eigenvalues -- 0.86226 0.86923 0.87273 0.87314 0.87943 Alpha virt. eigenvalues -- 0.88293 0.88494 0.88528 0.89329 0.89721 Alpha virt. eigenvalues -- 0.90400 0.91085 0.91743 0.92505 0.92822 Alpha virt. eigenvalues -- 0.93697 0.93931 0.94171 0.95251 0.95364 Alpha virt. eigenvalues -- 0.95904 0.96734 0.97282 0.98381 0.98690 Alpha virt. eigenvalues -- 0.99402 1.00109 1.00263 1.01813 1.03028 Alpha virt. eigenvalues -- 1.03278 1.04619 1.05496 1.06616 1.07201 Alpha virt. eigenvalues -- 1.08697 1.10818 1.11296 1.11810 1.12348 Alpha virt. eigenvalues -- 1.12533 1.15133 1.16431 1.17433 1.18269 Alpha virt. eigenvalues -- 1.18356 1.19607 1.22014 1.24473 1.25787 Alpha virt. eigenvalues -- 1.26016 1.28071 1.28396 1.29659 1.30046 Alpha virt. eigenvalues -- 1.30683 1.33706 1.35726 1.38353 1.39130 Alpha virt. eigenvalues -- 1.40040 1.40585 1.42669 1.43216 1.44481 Alpha virt. eigenvalues -- 1.45307 1.46440 1.47185 1.47502 1.48489 Alpha virt. eigenvalues -- 1.49047 1.49181 1.49536 1.50196 1.51028 Alpha virt. eigenvalues -- 1.51067 1.51992 1.52228 1.53100 1.54237 Alpha virt. eigenvalues -- 1.55950 1.59246 1.60957 1.64105 1.64551 Alpha virt. eigenvalues -- 1.69889 1.72840 1.74388 1.75918 1.76823 Alpha virt. eigenvalues -- 1.78376 1.78565 1.80099 1.80300 1.80769 Alpha virt. eigenvalues -- 1.81874 1.82998 1.84025 1.84957 1.85804 Alpha virt. eigenvalues -- 1.86264 1.87255 1.88337 1.89726 1.90688 Alpha virt. eigenvalues -- 1.91598 1.92634 1.94863 1.97306 1.98646 Alpha virt. eigenvalues -- 1.98846 1.99068 1.99567 2.00376 2.00610 Alpha virt. eigenvalues -- 2.02192 2.02595 2.03001 2.05298 2.08097 Alpha virt. eigenvalues -- 2.08821 2.09264 2.09913 2.10799 2.11992 Alpha virt. eigenvalues -- 2.14001 2.14400 2.14837 2.14968 2.15164 Alpha virt. eigenvalues -- 2.15409 2.15582 2.15902 2.16194 2.16406 Alpha virt. eigenvalues -- 2.16710 2.17364 2.18071 2.18789 2.20724 Alpha virt. eigenvalues -- 2.21567 2.24316 2.25481 2.27643 2.29327 Alpha virt. eigenvalues -- 2.29953 2.30407 2.31222 2.31411 2.31783 Alpha virt. eigenvalues -- 2.32977 2.33128 2.34460 2.35000 2.36685 Alpha virt. eigenvalues -- 2.38686 2.41726 2.44939 2.49870 2.55086 Alpha virt. eigenvalues -- 2.56203 2.57030 2.58318 2.58753 2.59300 Alpha virt. eigenvalues -- 2.59454 2.60602 2.64657 2.64970 2.65532 Alpha virt. eigenvalues -- 2.66129 2.67402 2.67840 2.68504 2.69794 Alpha virt. eigenvalues -- 2.70524 2.71278 2.71446 2.72059 2.74524 Alpha virt. eigenvalues -- 2.75584 2.76789 2.77737 2.78037 2.78616 Alpha virt. eigenvalues -- 2.79806 2.80353 2.80910 2.82548 2.88143 Alpha virt. eigenvalues -- 3.04591 3.05254 3.06573 3.07623 3.35410 Alpha virt. eigenvalues -- 3.38689 3.38944 3.66357 4.09081 4.09289 Alpha virt. eigenvalues -- 4.09860 4.10379 4.12490 4.13167 4.14047 Alpha virt. eigenvalues -- 4.19752 4.20769 4.25170 4.26128 4.30293 Alpha virt. eigenvalues -- 4.30762 4.33877 4.36596 4.38959 4.40467 Alpha virt. eigenvalues -- 4.43535 4.46456 4.52569 4.63656 4.68486 Alpha virt. eigenvalues -- 4.69623 4.70085 4.76877 Condensed to atoms (all electrons): Mulliken charges: 1 1 P 0.901236 2 C -0.521950 3 C 0.338768 4 C -0.289050 5 C -0.270290 6 C -0.265250 7 C -0.289500 8 H 0.126024 9 H 0.135878 10 H 0.127642 11 H 0.149624 12 H 0.129629 13 H 0.142773 14 H 0.139312 15 H 0.125245 16 O -0.670587 17 H 0.171445 18 H 0.177186 19 C -0.146325 20 C -0.187232 21 C -0.118816 22 C -0.136557 23 C -0.118226 24 C -0.189775 25 H 0.132667 26 H 0.125520 27 H 0.126973 28 H 0.125720 29 H 0.141563 30 C -0.083207 31 C -0.178544 32 C -0.127969 33 C -0.125482 34 C -0.125033 35 C -0.172378 36 H 0.189138 37 H 0.133473 38 H 0.133784 39 H 0.133002 40 H 0.158305 41 C -0.036840 42 C -0.163180 43 C -0.127034 44 C -0.130361 45 C -0.130768 46 C -0.154848 47 H 0.151187 48 H 0.131697 49 H 0.132441 50 H 0.132397 51 H 0.146572 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.901236 2 C -0.173319 3 C 0.338768 4 C -0.024493 5 C 0.002113 6 C 0.012016 7 C -0.027598 16 O -0.670587 19 C -0.146325 20 C -0.045669 21 C 0.006903 22 C -0.009583 23 C 0.007294 24 C -0.057108 30 C -0.083207 31 C -0.020239 32 C 0.005033 33 C 0.008303 34 C 0.008441 35 C 0.016760 41 C -0.036840 42 C -0.016608 43 C 0.005363 44 C 0.002080 45 C 0.000930 46 C -0.003661 Electronic spatial extent (au): = 8808.8829 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1126 Y= -0.3885 Z= -0.2416 Tot= 1.2030 Quadrupole moment (field-independent basis, Debye-Ang): XX= -155.6342 YY= -147.7618 ZZ= -154.3784 XY= 0.6321 XZ= 2.8339 YZ= -0.8935 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0427 YY= 4.8297 ZZ= -1.7869 XY= 0.6321 XZ= 2.8339 YZ= -0.8935 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.0511 YYY= 15.6197 ZZZ= 4.0922 XYY= 3.9770 XXY= -3.3969 XXZ= -7.3633 XZZ= 7.3254 YZZ= -12.8321 YYZ= 32.2613 XYZ= 13.4475 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5308.7703 YYYY= -3608.9889 ZZZZ= -2997.3147 XXXY= 24.6954 XXXZ= -65.6580 YYYX= -38.0167 YYYZ= -5.5031 ZZZX= 18.1171 ZZZY= 8.2585 XXYY= -1501.1565 XXZZ= -1286.3160 YYZZ= -998.4042 XXYZ= -2.5318 YYXZ= 9.7282 ZZXY= 19.4470 N-N= 2.522505804819D+03 E-N=-8.185512610221D+03 KE= 1.335037991243D+03 1\1\GINC-COMPUTE-2-47\FOpt\RB3LYP\6-31G(d)\C24H25O1P1\AVANAARTSEN\06-A pr-2019\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C24H25OP\\0,1 \P,0.3163449871,0.336509489,0.045414057\C,0.3916369488,0.8765926342,1. 8509005517\C,1.6595413109,0.0644650174,2.0893965759\C,1.5392939014,-1. 1591760546,3.0221691674\C,2.9989002354,-1.616553989,3.2544966799\C,3.8 826556724,-0.3630096777,2.9638705492\C,2.886915234,0.7801676324,2.6806 400042\H,2.5961755426,1.2788273735,3.6156923772\H,3.2863034527,1.54667 89096,2.0081334428\H,4.5602817567,-0.1265117311,3.7910896683\H,4.50008 62837,-0.5387271831,2.0775227577\H,3.1426322136,-1.996890842,4.2715042 528\H,3.2612557062,-2.4310713368,2.5716308286\H,0.8996242099,-1.940081 8611,2.5998920645\H,1.0852609559,-0.8397268895,3.9701541375\O,1.895234 8667,-0.3144788912,0.724600711\H,-0.4985531629,0.6198028657,2.43278159 45\H,0.5246345998,1.9640621582,1.9006292843\C,-1.3303343812,1.33216810 4,-0.2134780789\C,-1.4020920777,2.5552350445,-0.8967718297\C,-2.560228 3442,3.3407433266,-0.8730950953\C,-3.6810265102,2.9225893513,-0.159472 7959\C,-3.6310335227,1.7143127297,0.5401272196\C,-2.4702883487,0.94227 98619,0.5176529686\H,-2.4610694632,0.0044341979,1.0703429574\H,-4.4956 385592,1.3740865088,1.1052201595\H,-4.582053908,3.5303285055,-0.142727 6589\H,-2.5800674621,4.2824121469,-1.4167100377\H,-0.5466590806,2.9142 953721,-1.4594498832\C,-0.3006872138,-1.3441548477,-0.4799321428\C,-1. 4900787791,-1.5067999824,-1.2122480281\C,-1.8857526504,-2.7648927589,- 1.6684830508\C,-1.1028699906,-3.8884265224,-1.4030486209\C,0.087562005 2,-3.7402961748,-0.6916866464\C,0.4893238319,-2.4820705227,-0.24165024 22\H,1.4290738706,-2.3562077499,0.2795223323\H,0.7143947668,-4.6050984 815,-0.4900924537\H,-1.4148012796,-4.8687719105,-1.754071073\H,-2.8101 357775,-2.8625127933,-2.2318075441\H,-2.1185570531,-0.6525950128,-1.43 11045637\C,1.2412823394,1.0899738888,-1.3762539969\C,0.7420561893,0.95 60340014,-2.6803247227\C,1.4329525675,1.4953438253,-3.7655000369\C,2.6 208832653,2.1993308103,-3.5597815861\C,3.1214591505,2.3439384163,-2.26 56115185\C,2.4448672752,1.7789940912,-1.1830063885\H,2.8651961857,1.85 38296503,-0.1874764662\H,4.0495729056,2.883648174,-2.0963338182\H,3.15 58199706,2.6263879237,-4.4040232181\H,1.0403699867,1.366723316,-4.7707 736565\H,-0.1872827329,0.4222990276,-2.854351232\\Version=ES64L-G16Rev B.01\State=1-A\HF=-1346.1433237\RMSD=3.508e-09\RMSF=3.984e-06\Dipole=- 0.43702,0.1167929,-0.1391866\Quadrupole=-1.5718407,1.170551,0.4012897, 3.5499095,-0.0036445,-0.6215965\PG=C01 [X(C24H25O1P1)]\\@ Once you get people laughing, they're listening and you can tell them almost anything. -- Herb Gardner Job cpu time: 0 days 22 hours 13 minutes 27.1 seconds. Elapsed time: 0 days 22 hours 12 minutes 24.1 seconds. File lengths (MBytes): RWF= 128 Int= 0 D2E= 0 Chk= 17 Scr= 1 Normal termination of Gaussian 16 at Sat Apr 6 15:25:55 2019. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=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=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-5066/610391/Gau-1195.chk" -------- C24H25OP -------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). P,0,0.3163449871,0.336509489,0.045414057 C,0,0.3916369488,0.8765926342,1.8509005517 C,0,1.6595413109,0.0644650174,2.0893965759 C,0,1.5392939014,-1.1591760546,3.0221691674 C,0,2.9989002354,-1.616553989,3.2544966799 C,0,3.8826556724,-0.3630096777,2.9638705492 C,0,2.886915234,0.7801676324,2.6806400042 H,0,2.5961755426,1.2788273735,3.6156923772 H,0,3.2863034527,1.5466789096,2.0081334428 H,0,4.5602817567,-0.1265117311,3.7910896683 H,0,4.5000862837,-0.5387271831,2.0775227577 H,0,3.1426322136,-1.996890842,4.2715042528 H,0,3.2612557062,-2.4310713368,2.5716308286 H,0,0.8996242099,-1.9400818611,2.5998920645 H,0,1.0852609559,-0.8397268895,3.9701541375 O,0,1.8952348667,-0.3144788912,0.724600711 H,0,-0.4985531629,0.6198028657,2.4327815945 H,0,0.5246345998,1.9640621582,1.9006292843 C,0,-1.3303343812,1.332168104,-0.2134780789 C,0,-1.4020920777,2.5552350445,-0.8967718297 C,0,-2.5602283442,3.3407433266,-0.8730950953 C,0,-3.6810265102,2.9225893513,-0.1594727959 C,0,-3.6310335227,1.7143127297,0.5401272196 C,0,-2.4702883487,0.9422798619,0.5176529686 H,0,-2.4610694632,0.0044341979,1.0703429574 H,0,-4.4956385592,1.3740865088,1.1052201595 H,0,-4.582053908,3.5303285055,-0.1427276589 H,0,-2.5800674621,4.2824121469,-1.4167100377 H,0,-0.5466590806,2.9142953721,-1.4594498832 C,0,-0.3006872138,-1.3441548477,-0.4799321428 C,0,-1.4900787791,-1.5067999824,-1.2122480281 C,0,-1.8857526504,-2.7648927589,-1.6684830508 C,0,-1.1028699906,-3.8884265224,-1.4030486209 C,0,0.0875620052,-3.7402961748,-0.6916866464 C,0,0.4893238319,-2.4820705227,-0.2416502422 H,0,1.4290738706,-2.3562077499,0.2795223323 H,0,0.7143947668,-4.6050984815,-0.4900924537 H,0,-1.4148012796,-4.8687719105,-1.754071073 H,0,-2.8101357775,-2.8625127933,-2.2318075441 H,0,-2.1185570531,-0.6525950128,-1.4311045637 C,0,1.2412823394,1.0899738888,-1.3762539969 C,0,0.7420561893,0.9560340014,-2.6803247227 C,0,1.4329525675,1.4953438253,-3.7655000369 C,0,2.6208832653,2.1993308103,-3.5597815861 C,0,3.1214591505,2.3439384163,-2.2656115185 C,0,2.4448672752,1.7789940912,-1.1830063885 H,0,2.8651961857,1.8538296503,-0.1874764662 H,0,4.0495729056,2.883648174,-2.0963338182 H,0,3.1558199706,2.6263879237,-4.4040232181 H,0,1.0403699867,1.366723316,-4.7707736565 H,0,-0.1872827329,0.4222990276,-2.854351232 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.886 calculate D2E/DX2 analytically ! ! R2 R(1,16) 1.8379 calculate D2E/DX2 analytically ! ! R3 R(1,19) 1.9416 calculate D2E/DX2 analytically ! ! R4 R(1,30) 1.8658 calculate D2E/DX2 analytically ! ! R5 R(1,41) 1.8559 calculate D2E/DX2 analytically ! ! R6 R(2,3) 1.5245 calculate D2E/DX2 analytically ! ! R7 R(2,17) 1.0941 calculate D2E/DX2 analytically ! ! R8 R(2,18) 1.0967 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.5433 calculate D2E/DX2 analytically ! ! R10 R(3,7) 1.5389 calculate D2E/DX2 analytically ! ! R11 R(3,16) 1.4359 calculate D2E/DX2 analytically ! ! R12 R(4,5) 1.5471 calculate D2E/DX2 analytically ! ! R13 R(4,14) 1.0942 calculate D2E/DX2 analytically ! ! R14 R(4,15) 1.0986 calculate D2E/DX2 analytically ! ! R15 R(5,6) 1.561 calculate D2E/DX2 analytically ! ! R16 R(5,12) 1.0953 calculate D2E/DX2 analytically ! ! R17 R(5,13) 1.0948 calculate D2E/DX2 analytically ! ! R18 R(6,7) 1.5423 calculate D2E/DX2 analytically ! ! R19 R(6,10) 1.0952 calculate D2E/DX2 analytically ! ! R20 R(6,11) 1.0944 calculate D2E/DX2 analytically ! ! R21 R(7,8) 1.0989 calculate D2E/DX2 analytically ! ! R22 R(7,9) 1.0951 calculate D2E/DX2 analytically ! ! R23 R(19,20) 1.4028 calculate D2E/DX2 analytically ! ! R24 R(19,24) 1.4093 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.3996 calculate D2E/DX2 analytically ! ! R26 R(20,29) 1.085 calculate D2E/DX2 analytically ! ! R27 R(21,22) 1.3929 calculate D2E/DX2 analytically ! ! R28 R(21,28) 1.0875 calculate D2E/DX2 analytically ! ! R29 R(22,23) 1.3971 calculate D2E/DX2 analytically ! ! R30 R(22,27) 1.087 calculate D2E/DX2 analytically ! ! R31 R(23,24) 1.3942 calculate D2E/DX2 analytically ! ! R32 R(23,26) 1.0875 calculate D2E/DX2 analytically ! ! R33 R(24,25) 1.0886 calculate D2E/DX2 analytically ! ! R34 R(30,31) 1.4062 calculate D2E/DX2 analytically ! ! R35 R(30,35) 1.4056 calculate D2E/DX2 analytically ! ! R36 R(31,32) 1.3955 calculate D2E/DX2 analytically ! ! R37 R(31,40) 1.0828 calculate D2E/DX2 analytically ! ! R38 R(32,33) 1.3949 calculate D2E/DX2 analytically ! ! R39 R(32,39) 1.0869 calculate D2E/DX2 analytically ! ! R40 R(33,34) 1.3947 calculate D2E/DX2 analytically ! ! R41 R(33,38) 1.087 calculate D2E/DX2 analytically ! ! R42 R(34,35) 1.3954 calculate D2E/DX2 analytically ! ! R43 R(34,37) 1.0869 calculate D2E/DX2 analytically ! ! R44 R(35,36) 1.0819 calculate D2E/DX2 analytically ! ! R45 R(41,42) 1.4028 calculate D2E/DX2 analytically ! ! R46 R(41,46) 1.4003 calculate D2E/DX2 analytically ! ! R47 R(42,43) 1.3949 calculate D2E/DX2 analytically ! ! R48 R(42,51) 1.0857 calculate D2E/DX2 analytically ! ! R49 R(43,44) 1.3961 calculate D2E/DX2 analytically ! ! R50 R(43,50) 1.0868 calculate D2E/DX2 analytically ! ! R51 R(44,45) 1.3951 calculate D2E/DX2 analytically ! ! R52 R(44,49) 1.0869 calculate D2E/DX2 analytically ! ! R53 R(45,46) 1.3961 calculate D2E/DX2 analytically ! ! R54 R(45,48) 1.0869 calculate D2E/DX2 analytically ! ! R55 R(46,47) 1.0832 calculate D2E/DX2 analytically ! ! A1 A(2,1,16) 73.3441 calculate D2E/DX2 analytically ! ! A2 A(2,1,19) 90.8397 calculate D2E/DX2 analytically ! ! A3 A(2,1,30) 122.7297 calculate D2E/DX2 analytically ! ! A4 A(2,1,41) 126.6666 calculate D2E/DX2 analytically ! ! A5 A(16,1,19) 163.6312 calculate D2E/DX2 analytically ! ! A6 A(16,1,30) 93.9619 calculate D2E/DX2 analytically ! ! A7 A(16,1,41) 89.9278 calculate D2E/DX2 analytically ! ! A8 A(19,1,30) 98.2734 calculate D2E/DX2 analytically ! ! A9 A(19,1,41) 96.4504 calculate D2E/DX2 analytically ! ! A10 A(30,1,41) 108.3501 calculate D2E/DX2 analytically ! ! A11 A(1,2,3) 91.7429 calculate D2E/DX2 analytically ! ! A12 A(1,2,17) 114.17 calculate D2E/DX2 analytically ! ! A13 A(1,2,18) 109.4022 calculate D2E/DX2 analytically ! ! A14 A(3,2,17) 117.9354 calculate D2E/DX2 analytically ! ! A15 A(3,2,18) 114.8528 calculate D2E/DX2 analytically ! ! A16 A(17,2,18) 107.8962 calculate D2E/DX2 analytically ! ! A17 A(2,3,4) 116.8807 calculate D2E/DX2 analytically ! ! A18 A(2,3,7) 118.4037 calculate D2E/DX2 analytically ! ! A19 A(2,3,16) 97.3777 calculate D2E/DX2 analytically ! ! A20 A(4,3,7) 101.4594 calculate D2E/DX2 analytically ! ! A21 A(4,3,16) 112.2106 calculate D2E/DX2 analytically ! ! A22 A(7,3,16) 110.9155 calculate D2E/DX2 analytically ! ! A23 A(3,4,5) 104.575 calculate D2E/DX2 analytically ! ! A24 A(3,4,14) 112.2187 calculate D2E/DX2 analytically ! ! A25 A(3,4,15) 108.8562 calculate D2E/DX2 analytically ! ! A26 A(5,4,14) 113.4838 calculate D2E/DX2 analytically ! ! A27 A(5,4,15) 110.2608 calculate D2E/DX2 analytically ! ! A28 A(14,4,15) 107.3935 calculate D2E/DX2 analytically ! ! A29 A(4,5,6) 105.5899 calculate D2E/DX2 analytically ! ! A30 A(4,5,12) 111.463 calculate D2E/DX2 analytically ! ! A31 A(4,5,13) 110.6319 calculate D2E/DX2 analytically ! ! A32 A(6,5,12) 112.1745 calculate D2E/DX2 analytically ! ! A33 A(6,5,13) 110.2212 calculate D2E/DX2 analytically ! ! A34 A(12,5,13) 106.8201 calculate D2E/DX2 analytically ! ! A35 A(5,6,7) 105.3015 calculate D2E/DX2 analytically ! ! A36 A(5,6,10) 112.5241 calculate D2E/DX2 analytically ! ! A37 A(5,6,11) 109.9527 calculate D2E/DX2 analytically ! ! A38 A(7,6,10) 112.2178 calculate D2E/DX2 analytically ! ! A39 A(7,6,11) 109.5439 calculate D2E/DX2 analytically ! ! A40 A(10,6,11) 107.2977 calculate D2E/DX2 analytically ! ! A41 A(3,7,6) 103.9316 calculate D2E/DX2 analytically ! ! A42 A(3,7,8) 109.0836 calculate D2E/DX2 analytically ! ! A43 A(3,7,9) 112.3616 calculate D2E/DX2 analytically ! ! A44 A(6,7,8) 110.5437 calculate D2E/DX2 analytically ! ! A45 A(6,7,9) 113.3361 calculate D2E/DX2 analytically ! ! A46 A(8,7,9) 107.5423 calculate D2E/DX2 analytically ! ! A47 A(1,16,3) 96.7049 calculate D2E/DX2 analytically ! ! A48 A(1,19,20) 123.7392 calculate D2E/DX2 analytically ! ! A49 A(1,19,24) 118.3575 calculate D2E/DX2 analytically ! ! A50 A(20,19,24) 116.906 calculate D2E/DX2 analytically ! ! A51 A(19,20,21) 121.5612 calculate D2E/DX2 analytically ! ! A52 A(19,20,29) 120.0516 calculate D2E/DX2 analytically ! ! A53 A(21,20,29) 118.3871 calculate D2E/DX2 analytically ! ! A54 A(20,21,22) 120.3975 calculate D2E/DX2 analytically ! ! A55 A(20,21,28) 119.5129 calculate D2E/DX2 analytically ! ! A56 A(22,21,28) 120.0896 calculate D2E/DX2 analytically ! ! A57 A(21,22,23) 119.168 calculate D2E/DX2 analytically ! ! A58 A(21,22,27) 120.4667 calculate D2E/DX2 analytically ! ! A59 A(23,22,27) 120.3647 calculate D2E/DX2 analytically ! ! A60 A(22,23,24) 120.0408 calculate D2E/DX2 analytically ! ! A61 A(22,23,26) 120.1544 calculate D2E/DX2 analytically ! ! A62 A(24,23,26) 119.8047 calculate D2E/DX2 analytically ! ! A63 A(19,24,23) 121.9109 calculate D2E/DX2 analytically ! ! A64 A(19,24,25) 119.6619 calculate D2E/DX2 analytically ! ! A65 A(23,24,25) 118.4184 calculate D2E/DX2 analytically ! ! A66 A(1,30,31) 122.0411 calculate D2E/DX2 analytically ! ! A67 A(1,30,35) 119.71 calculate D2E/DX2 analytically ! ! A68 A(31,30,35) 118.0365 calculate D2E/DX2 analytically ! ! A69 A(30,31,32) 120.9535 calculate D2E/DX2 analytically ! ! A70 A(30,31,40) 120.3264 calculate D2E/DX2 analytically ! ! A71 A(32,31,40) 118.7199 calculate D2E/DX2 analytically ! ! A72 A(31,32,33) 120.3181 calculate D2E/DX2 analytically ! ! A73 A(31,32,39) 119.4423 calculate D2E/DX2 analytically ! ! A74 A(33,32,39) 120.2396 calculate D2E/DX2 analytically ! ! A75 A(32,33,34) 119.3782 calculate D2E/DX2 analytically ! ! A76 A(32,33,38) 120.2598 calculate D2E/DX2 analytically ! ! A77 A(34,33,38) 120.3604 calculate D2E/DX2 analytically ! ! A78 A(33,34,35) 120.4001 calculate D2E/DX2 analytically ! ! A79 A(33,34,37) 120.1547 calculate D2E/DX2 analytically ! ! A80 A(35,34,37) 119.4435 calculate D2E/DX2 analytically ! ! A81 A(30,35,34) 120.896 calculate D2E/DX2 analytically ! ! A82 A(30,35,36) 118.4023 calculate D2E/DX2 analytically ! ! A83 A(34,35,36) 120.6864 calculate D2E/DX2 analytically ! ! A84 A(1,41,42) 119.7356 calculate D2E/DX2 analytically ! ! A85 A(1,41,46) 121.4955 calculate D2E/DX2 analytically ! ! A86 A(42,41,46) 118.7627 calculate D2E/DX2 analytically ! ! A87 A(41,42,43) 120.6656 calculate D2E/DX2 analytically ! ! A88 A(41,42,51) 120.0374 calculate D2E/DX2 analytically ! ! A89 A(43,42,51) 119.2956 calculate D2E/DX2 analytically ! ! A90 A(42,43,44) 120.1169 calculate D2E/DX2 analytically ! ! A91 A(42,43,50) 119.663 calculate D2E/DX2 analytically ! ! A92 A(44,43,50) 120.2198 calculate D2E/DX2 analytically ! ! A93 A(43,44,45) 119.621 calculate D2E/DX2 analytically ! ! A94 A(43,44,49) 120.1635 calculate D2E/DX2 analytically ! ! A95 A(45,44,49) 120.2142 calculate D2E/DX2 analytically ! ! A96 A(44,45,46) 120.2333 calculate D2E/DX2 analytically ! ! A97 A(44,45,48) 120.1545 calculate D2E/DX2 analytically ! ! A98 A(46,45,48) 119.6048 calculate D2E/DX2 analytically ! ! A99 A(41,46,45) 120.5759 calculate D2E/DX2 analytically ! ! A100 A(41,46,47) 119.6282 calculate D2E/DX2 analytically ! ! A101 A(45,46,47) 119.7807 calculate D2E/DX2 analytically ! ! D1 D(16,1,2,3) -6.0497 calculate D2E/DX2 analytically ! ! D2 D(16,1,2,17) -127.8786 calculate D2E/DX2 analytically ! ! D3 D(16,1,2,18) 111.1129 calculate D2E/DX2 analytically ! ! D4 D(19,1,2,3) 178.2321 calculate D2E/DX2 analytically ! ! D5 D(19,1,2,17) 56.4031 calculate D2E/DX2 analytically ! ! D6 D(19,1,2,18) -64.6053 calculate D2E/DX2 analytically ! ! D7 D(30,1,2,3) 77.8335 calculate D2E/DX2 analytically ! ! D8 D(30,1,2,17) -43.9954 calculate D2E/DX2 analytically ! ! D9 D(30,1,2,18) -165.0039 calculate D2E/DX2 analytically ! ! D10 D(41,1,2,3) -83.0839 calculate D2E/DX2 analytically ! ! D11 D(41,1,2,17) 155.0871 calculate D2E/DX2 analytically ! ! D12 D(41,1,2,18) 34.0787 calculate D2E/DX2 analytically ! ! D13 D(2,1,16,3) 6.4658 calculate D2E/DX2 analytically ! ! D14 D(19,1,16,3) 21.8267 calculate D2E/DX2 analytically ! ! D15 D(30,1,16,3) -116.5579 calculate D2E/DX2 analytically ! ! D16 D(41,1,16,3) 135.0517 calculate D2E/DX2 analytically ! ! D17 D(2,1,19,20) 104.6659 calculate D2E/DX2 analytically ! ! D18 D(2,1,19,24) -63.5382 calculate D2E/DX2 analytically ! ! D19 D(16,1,19,20) 89.9627 calculate D2E/DX2 analytically ! ! D20 D(16,1,19,24) -78.2414 calculate D2E/DX2 analytically ! ! D21 D(30,1,19,20) -132.0663 calculate D2E/DX2 analytically ! ! D22 D(30,1,19,24) 59.7295 calculate D2E/DX2 analytically ! ! D23 D(41,1,19,20) -22.3964 calculate D2E/DX2 analytically ! ! D24 D(41,1,19,24) 169.3994 calculate D2E/DX2 analytically ! ! D25 D(2,1,30,31) 112.996 calculate D2E/DX2 analytically ! ! D26 D(2,1,30,35) -72.4053 calculate D2E/DX2 analytically ! ! D27 D(16,1,30,31) -174.2828 calculate D2E/DX2 analytically ! ! D28 D(16,1,30,35) 0.316 calculate D2E/DX2 analytically ! ! D29 D(19,1,30,31) 16.6194 calculate D2E/DX2 analytically ! ! D30 D(19,1,30,35) -168.7819 calculate D2E/DX2 analytically ! ! D31 D(41,1,30,31) -83.0427 calculate D2E/DX2 analytically ! ! D32 D(41,1,30,35) 91.556 calculate D2E/DX2 analytically ! ! D33 D(2,1,41,42) -155.8 calculate D2E/DX2 analytically ! ! D34 D(2,1,41,46) 25.1114 calculate D2E/DX2 analytically ! ! D35 D(16,1,41,42) 135.1939 calculate D2E/DX2 analytically ! ! D36 D(16,1,41,46) -43.8946 calculate D2E/DX2 analytically ! ! D37 D(19,1,41,42) -59.9136 calculate D2E/DX2 analytically ! ! D38 D(19,1,41,46) 120.9979 calculate D2E/DX2 analytically ! ! D39 D(30,1,41,42) 41.0434 calculate D2E/DX2 analytically ! ! D40 D(30,1,41,46) -138.0451 calculate D2E/DX2 analytically ! ! D41 D(1,2,3,4) -112.0486 calculate D2E/DX2 analytically ! ! D42 D(1,2,3,7) 126.1249 calculate D2E/DX2 analytically ! ! D43 D(1,2,3,16) 7.4879 calculate D2E/DX2 analytically ! ! D44 D(17,2,3,4) 6.6237 calculate D2E/DX2 analytically ! ! D45 D(17,2,3,7) -115.2029 calculate D2E/DX2 analytically ! ! D46 D(17,2,3,16) 126.1601 calculate D2E/DX2 analytically ! ! D47 D(18,2,3,4) 135.5951 calculate D2E/DX2 analytically ! ! D48 D(18,2,3,7) 13.7686 calculate D2E/DX2 analytically ! ! D49 D(18,2,3,16) -104.8684 calculate D2E/DX2 analytically ! ! D50 D(2,3,4,5) -170.6809 calculate D2E/DX2 analytically ! ! D51 D(2,3,4,14) 65.8852 calculate D2E/DX2 analytically ! ! D52 D(2,3,4,15) -52.8476 calculate D2E/DX2 analytically ! ! D53 D(7,3,4,5) -40.3719 calculate D2E/DX2 analytically ! ! D54 D(7,3,4,14) -163.8059 calculate D2E/DX2 analytically ! ! D55 D(7,3,4,15) 77.4614 calculate D2E/DX2 analytically ! ! D56 D(16,3,4,5) 78.0666 calculate D2E/DX2 analytically ! ! D57 D(16,3,4,14) -45.3673 calculate D2E/DX2 analytically ! ! D58 D(16,3,4,15) -164.1001 calculate D2E/DX2 analytically ! ! D59 D(2,3,7,6) 172.3056 calculate D2E/DX2 analytically ! ! D60 D(2,3,7,8) 54.3749 calculate D2E/DX2 analytically ! ! D61 D(2,3,7,9) -64.7815 calculate D2E/DX2 analytically ! ! D62 D(4,3,7,6) 42.9529 calculate D2E/DX2 analytically ! ! D63 D(4,3,7,8) -74.9777 calculate D2E/DX2 analytically ! ! D64 D(4,3,7,9) 165.8659 calculate D2E/DX2 analytically ! ! D65 D(16,3,7,6) -76.4127 calculate D2E/DX2 analytically ! ! D66 D(16,3,7,8) 165.6567 calculate D2E/DX2 analytically ! ! D67 D(16,3,7,9) 46.5003 calculate D2E/DX2 analytically ! ! D68 D(2,3,16,1) -7.7347 calculate D2E/DX2 analytically ! ! D69 D(4,3,16,1) 115.3116 calculate D2E/DX2 analytically ! ! D70 D(7,3,16,1) -131.9963 calculate D2E/DX2 analytically ! ! D71 D(3,4,5,6) 22.549 calculate D2E/DX2 analytically ! ! D72 D(3,4,5,12) 144.6045 calculate D2E/DX2 analytically ! ! D73 D(3,4,5,13) -96.6926 calculate D2E/DX2 analytically ! ! D74 D(14,4,5,6) 145.1627 calculate D2E/DX2 analytically ! ! D75 D(14,4,5,12) -92.7818 calculate D2E/DX2 analytically ! ! D76 D(14,4,5,13) 25.9211 calculate D2E/DX2 analytically ! ! D77 D(15,4,5,6) -94.3196 calculate D2E/DX2 analytically ! ! D78 D(15,4,5,12) 27.7359 calculate D2E/DX2 analytically ! ! D79 D(15,4,5,13) 146.4388 calculate D2E/DX2 analytically ! ! D80 D(4,5,6,7) 4.0528 calculate D2E/DX2 analytically ! ! D81 D(4,5,6,10) 126.5911 calculate D2E/DX2 analytically ! ! D82 D(4,5,6,11) -113.871 calculate D2E/DX2 analytically ! ! D83 D(12,5,6,7) -117.5437 calculate D2E/DX2 analytically ! ! D84 D(12,5,6,10) 4.9945 calculate D2E/DX2 analytically ! ! D85 D(12,5,6,11) 124.5324 calculate D2E/DX2 analytically ! ! D86 D(13,5,6,7) 123.5661 calculate D2E/DX2 analytically ! ! D87 D(13,5,6,10) -113.8957 calculate D2E/DX2 analytically ! ! D88 D(13,5,6,11) 5.6422 calculate D2E/DX2 analytically ! ! D89 D(5,6,7,3) -29.2272 calculate D2E/DX2 analytically ! ! D90 D(5,6,7,8) 87.6896 calculate D2E/DX2 analytically ! ! D91 D(5,6,7,9) -151.4979 calculate D2E/DX2 analytically ! ! D92 D(10,6,7,3) -151.9623 calculate D2E/DX2 analytically ! ! D93 D(10,6,7,8) -35.0455 calculate D2E/DX2 analytically ! ! D94 D(10,6,7,9) 85.767 calculate D2E/DX2 analytically ! ! D95 D(11,6,7,3) 88.9719 calculate D2E/DX2 analytically ! ! D96 D(11,6,7,8) -154.1113 calculate D2E/DX2 analytically ! ! D97 D(11,6,7,9) -33.2988 calculate D2E/DX2 analytically ! ! D98 D(1,19,20,21) -169.4616 calculate D2E/DX2 analytically ! ! D99 D(1,19,20,29) 10.4159 calculate D2E/DX2 analytically ! ! D100 D(24,19,20,21) -1.0999 calculate D2E/DX2 analytically ! ! D101 D(24,19,20,29) 178.7777 calculate D2E/DX2 analytically ! ! D102 D(1,19,24,23) 170.5184 calculate D2E/DX2 analytically ! ! D103 D(1,19,24,25) -10.5732 calculate D2E/DX2 analytically ! ! D104 D(20,19,24,23) 1.508 calculate D2E/DX2 analytically ! ! D105 D(20,19,24,25) -179.5836 calculate D2E/DX2 analytically ! ! D106 D(19,20,21,22) 0.1415 calculate D2E/DX2 analytically ! ! D107 D(19,20,21,28) -179.862 calculate D2E/DX2 analytically ! ! D108 D(29,20,21,22) -179.738 calculate D2E/DX2 analytically ! ! D109 D(29,20,21,28) 0.2584 calculate D2E/DX2 analytically ! ! D110 D(20,21,22,23) 0.4665 calculate D2E/DX2 analytically ! ! D111 D(20,21,22,27) -179.8184 calculate D2E/DX2 analytically ! ! D112 D(28,21,22,23) -179.5299 calculate D2E/DX2 analytically ! ! D113 D(28,21,22,27) 0.1852 calculate D2E/DX2 analytically ! ! D114 D(21,22,23,24) -0.0703 calculate D2E/DX2 analytically ! ! D115 D(21,22,23,26) 179.7995 calculate D2E/DX2 analytically ! ! D116 D(27,22,23,24) -179.7857 calculate D2E/DX2 analytically ! ! D117 D(27,22,23,26) 0.0841 calculate D2E/DX2 analytically ! ! D118 D(22,23,24,19) -0.9511 calculate D2E/DX2 analytically ! ! D119 D(22,23,24,25) -179.8725 calculate D2E/DX2 analytically ! ! D120 D(26,23,24,19) 179.1787 calculate D2E/DX2 analytically ! ! D121 D(26,23,24,25) 0.2572 calculate D2E/DX2 analytically ! ! D122 D(1,30,31,32) 175.7898 calculate D2E/DX2 analytically ! ! D123 D(1,30,31,40) -4.3185 calculate D2E/DX2 analytically ! ! D124 D(35,30,31,32) 1.1046 calculate D2E/DX2 analytically ! ! D125 D(35,30,31,40) -179.0038 calculate D2E/DX2 analytically ! ! D126 D(1,30,35,34) -176.3162 calculate D2E/DX2 analytically ! ! D127 D(1,30,35,36) 2.2751 calculate D2E/DX2 analytically ! ! D128 D(31,30,35,34) -1.5028 calculate D2E/DX2 analytically ! ! D129 D(31,30,35,36) 177.0884 calculate D2E/DX2 analytically ! ! D130 D(30,31,32,33) 0.0293 calculate D2E/DX2 analytically ! ! D131 D(30,31,32,39) 179.9619 calculate D2E/DX2 analytically ! ! D132 D(40,31,32,33) -179.8641 calculate D2E/DX2 analytically ! ! D133 D(40,31,32,39) 0.0685 calculate D2E/DX2 analytically ! ! D134 D(31,32,33,34) -0.7915 calculate D2E/DX2 analytically ! ! D135 D(31,32,33,38) 179.6559 calculate D2E/DX2 analytically ! ! D136 D(39,32,33,34) 179.2765 calculate D2E/DX2 analytically ! ! D137 D(39,32,33,38) -0.2761 calculate D2E/DX2 analytically ! ! D138 D(32,33,34,35) 0.3949 calculate D2E/DX2 analytically ! ! D139 D(32,33,34,37) -179.1272 calculate D2E/DX2 analytically ! ! D140 D(38,33,34,35) 179.9471 calculate D2E/DX2 analytically ! ! D141 D(38,33,34,37) 0.4249 calculate D2E/DX2 analytically ! ! D142 D(33,34,35,30) 0.7727 calculate D2E/DX2 analytically ! ! D143 D(33,34,35,36) -177.7863 calculate D2E/DX2 analytically ! ! D144 D(37,34,35,30) -179.7018 calculate D2E/DX2 analytically ! ! D145 D(37,34,35,36) 1.7392 calculate D2E/DX2 analytically ! ! D146 D(1,41,42,43) -178.9249 calculate D2E/DX2 analytically ! ! D147 D(1,41,42,51) 0.6367 calculate D2E/DX2 analytically ! ! D148 D(46,41,42,43) 0.1885 calculate D2E/DX2 analytically ! ! D149 D(46,41,42,51) 179.7501 calculate D2E/DX2 analytically ! ! D150 D(1,41,46,45) -179.6869 calculate D2E/DX2 analytically ! ! D151 D(1,41,46,47) 1.7347 calculate D2E/DX2 analytically ! ! D152 D(42,41,46,45) 1.2159 calculate D2E/DX2 analytically ! ! D153 D(42,41,46,47) -177.3625 calculate D2E/DX2 analytically ! ! D154 D(41,42,43,44) -1.2369 calculate D2E/DX2 analytically ! ! D155 D(41,42,43,50) 178.9175 calculate D2E/DX2 analytically ! ! D156 D(51,42,43,44) 179.1982 calculate D2E/DX2 analytically ! ! D157 D(51,42,43,50) -0.6474 calculate D2E/DX2 analytically ! ! D158 D(42,43,44,45) 0.8783 calculate D2E/DX2 analytically ! ! D159 D(42,43,44,49) -179.5309 calculate D2E/DX2 analytically ! ! D160 D(50,43,44,45) -179.2769 calculate D2E/DX2 analytically ! ! D161 D(50,43,44,49) 0.3138 calculate D2E/DX2 analytically ! ! D162 D(43,44,45,46) 0.5197 calculate D2E/DX2 analytically ! ! D163 D(43,44,45,48) 179.5234 calculate D2E/DX2 analytically ! ! D164 D(49,44,45,46) -179.0708 calculate D2E/DX2 analytically ! ! D165 D(49,44,45,48) -0.0672 calculate D2E/DX2 analytically ! ! D166 D(44,45,46,41) -1.5802 calculate D2E/DX2 analytically ! ! D167 D(44,45,46,47) 176.9961 calculate D2E/DX2 analytically ! ! D168 D(48,45,46,41) 179.4106 calculate D2E/DX2 analytically ! ! D169 D(48,45,46,47) -2.0131 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C24H25OP Framework group C1[X(C24H25OP)] Deg. of freedom 147 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 0.003495 0.037649 -0.199825 2 6 0 -0.852356 0.078386 -1.880003 3 6 0 -2.225307 0.204985 -1.229625 4 6 0 -3.180373 -0.998454 -1.375929 5 6 0 -4.538018 -0.485451 -0.839973 6 6 0 -4.477287 1.069517 -0.963453 7 6 0 -3.134008 1.370420 -1.658891 8 1 0 -3.252263 1.350293 -2.751193 9 1 0 -2.715336 2.346019 -1.390126 10 1 0 -5.330003 1.480237 -1.514437 11 1 0 -4.483914 1.523758 0.032203 12 1 0 -5.377023 -0.912154 -1.399986 13 1 0 -4.674670 -0.776909 0.206427 14 1 0 -2.811701 -1.885388 -0.851776 15 1 0 -3.264827 -1.257371 -2.440212 16 8 0 -1.773631 0.378253 0.122331 17 1 0 -0.659179 -0.800295 -2.502551 18 1 0 -0.522105 0.964322 -2.435704 19 6 0 1.733062 -0.182587 -1.054230 20 6 0 2.682077 0.844186 -1.168423 21 6 0 3.816925 0.706340 -1.975876 22 6 0 4.031461 -0.466680 -2.695804 23 6 0 3.094759 -1.499630 -2.609334 24 6 0 1.962988 -1.350341 -1.808911 25 1 0 1.251410 -2.172713 -1.759244 26 1 0 3.244602 -2.421062 -3.167131 27 1 0 4.913914 -0.576078 -3.320933 28 1 0 4.532462 1.522902 -2.038206 29 1 0 2.545207 1.773466 -0.625282 30 6 0 0.040080 -1.485640 0.877023 31 6 0 1.232432 -2.181133 1.145311 32 6 0 1.248700 -3.265886 2.023122 33 6 0 0.074661 -3.680504 2.651942 34 6 0 -1.112549 -2.990469 2.408039 35 6 0 -1.129552 -1.900417 1.537076 36 1 0 -2.040059 -1.339819 1.371851 37 1 0 -2.031866 -3.293906 2.902231 38 1 0 0.087343 -4.529045 3.331215 39 1 0 2.184057 -3.786181 2.212194 40 1 0 2.158324 -1.882731 0.669677 41 6 0 0.470370 1.500940 0.841888 42 6 0 1.510636 1.386512 1.775976 43 6 0 1.862812 2.467222 2.584577 44 6 0 1.196574 3.687015 2.452934 45 6 0 0.165427 3.812525 1.521619 46 6 0 -0.206104 2.722102 0.733003 47 1 0 -1.039470 2.813333 0.047048 48 1 0 -0.364254 4.755868 1.417321 49 1 0 1.475495 4.531794 3.077298 50 1 0 2.659651 2.355193 3.315150 51 1 0 2.046376 0.447961 1.880542 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2135783 0.1733304 0.1564807 Standard basis: 6-31G(d) (6D, 7F) There are 444 symmetry adapted cartesian basis functions of A symmetry. There are 444 symmetry adapted basis functions of A symmetry. 444 basis functions, 852 primitive gaussians, 444 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2522.5058048195 Hartrees. NAtoms= 51 NActive= 51 NUniq= 51 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= 444 RedAO= T EigKep= 4.77D-04 NBF= 444 NBsUse= 444 1.00D-06 EigRej= -1.00D+00 NBFU= 444 Initial guess from the checkpoint file: "/scratch/webmo-5066/610391/Gau-1195.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) = -1346.14332366 A.U. after 1 cycles NFock= 1 Conv=0.15D-08 -V/T= 2.0083 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 444 NBasis= 444 NAE= 96 NBE= 96 NFC= 0 NFV= 0 NROrb= 444 NOA= 96 NOB= 96 NVA= 348 NVB= 348 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 52 centers at a time, making 1 passes. 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=11111111111111111111111111111111111111111111111111 IDoAtm=1 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 3.34D-14 1.00D-09 XBig12= 2.98D+02 4.82D+00. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 3.34D-14 1.00D-09 XBig12= 5.84D+01 1.12D+00. 153 vectors produced by pass 2 Test12= 3.34D-14 1.00D-09 XBig12= 3.97D-01 4.55D-02. 153 vectors produced by pass 3 Test12= 3.34D-14 1.00D-09 XBig12= 1.55D-03 3.38D-03. 153 vectors produced by pass 4 Test12= 3.34D-14 1.00D-09 XBig12= 1.87D-06 1.13D-04. 115 vectors produced by pass 5 Test12= 3.34D-14 1.00D-09 XBig12= 1.78D-09 2.91D-06. 9 vectors produced by pass 6 Test12= 3.34D-14 1.00D-09 XBig12= 1.43D-12 1.05D-07. 3 vectors produced by pass 7 Test12= 3.34D-14 1.00D-09 XBig12= 1.32D-15 2.56D-09. 2 vectors produced by pass 8 Test12= 3.34D-14 1.00D-09 XBig12= 7.75D-16 1.74D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 894 with 156 vectors. Isotropic polarizability for W= 0.000000 265.88 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.16404 -19.09324 -10.22063 -10.19777 -10.19463 Alpha occ. eigenvalues -- -10.19411 -10.19259 -10.19184 -10.19165 -10.19156 Alpha occ. eigenvalues -- -10.19022 -10.18990 -10.18969 -10.18917 -10.18588 Alpha occ. eigenvalues -- -10.18533 -10.18459 -10.18366 -10.18357 -10.18137 Alpha occ. eigenvalues -- -10.18075 -10.17586 -10.16887 -10.16795 -10.16768 Alpha occ. eigenvalues -- -10.16630 -6.61492 -4.77830 -4.77766 -4.77689 Alpha occ. eigenvalues -- -0.97650 -0.85542 -0.85046 -0.84219 -0.80815 Alpha occ. eigenvalues -- -0.76792 -0.74461 -0.74354 -0.74311 -0.73723 Alpha occ. eigenvalues -- -0.73390 -0.72051 -0.69805 -0.67205 -0.62930 Alpha occ. eigenvalues -- -0.60515 -0.60256 -0.59950 -0.58996 -0.58734 Alpha occ. eigenvalues -- -0.56042 -0.55661 -0.51973 -0.51698 -0.50888 Alpha occ. eigenvalues -- -0.50132 -0.47123 -0.46681 -0.45601 -0.45115 Alpha occ. eigenvalues -- -0.44876 -0.44692 -0.44317 -0.43981 -0.43051 Alpha occ. eigenvalues -- -0.42382 -0.41966 -0.41710 -0.41092 -0.40681 Alpha occ. eigenvalues -- -0.40220 -0.39991 -0.38490 -0.36771 -0.36323 Alpha occ. eigenvalues -- -0.35869 -0.35340 -0.34374 -0.34276 -0.34022 Alpha occ. eigenvalues -- -0.33616 -0.33516 -0.32686 -0.32295 -0.32237 Alpha occ. eigenvalues -- -0.31349 -0.30636 -0.29066 -0.25981 -0.25184 Alpha occ. eigenvalues -- -0.25147 -0.24766 -0.24069 -0.23908 -0.23040 Alpha occ. eigenvalues -- -0.22579 Alpha virt. eigenvalues -- -0.02475 -0.01280 -0.00711 0.00048 0.00261 Alpha virt. eigenvalues -- 0.01232 0.06073 0.07726 0.09519 0.09660 Alpha virt. eigenvalues -- 0.10170 0.10600 0.11036 0.11768 0.13222 Alpha virt. eigenvalues -- 0.13522 0.14167 0.14663 0.14868 0.15275 Alpha virt. eigenvalues -- 0.15675 0.16013 0.16223 0.16569 0.17265 Alpha virt. eigenvalues -- 0.17771 0.17910 0.18262 0.18453 0.19187 Alpha virt. eigenvalues -- 0.19632 0.19738 0.20209 0.20510 0.21212 Alpha virt. eigenvalues -- 0.22233 0.23193 0.23868 0.24523 0.25988 Alpha virt. eigenvalues -- 0.26465 0.26878 0.28257 0.29063 0.29879 Alpha virt. eigenvalues -- 0.30402 0.30934 0.31203 0.31348 0.32289 Alpha virt. eigenvalues -- 0.32475 0.32753 0.33165 0.34127 0.34409 Alpha virt. eigenvalues -- 0.34621 0.35691 0.37586 0.39868 0.42436 Alpha virt. eigenvalues -- 0.45225 0.45768 0.50671 0.52370 0.52823 Alpha virt. eigenvalues -- 0.52914 0.53495 0.53791 0.53883 0.54281 Alpha virt. eigenvalues -- 0.54678 0.55106 0.55715 0.56207 0.56759 Alpha virt. eigenvalues -- 0.57255 0.57502 0.57610 0.58128 0.58360 Alpha virt. eigenvalues -- 0.58756 0.59274 0.59645 0.59883 0.60119 Alpha virt. eigenvalues -- 0.60268 0.60730 0.60829 0.61335 0.61406 Alpha virt. eigenvalues -- 0.61663 0.61857 0.62152 0.62605 0.62788 Alpha virt. eigenvalues -- 0.63155 0.63728 0.64799 0.64988 0.65821 Alpha virt. eigenvalues -- 0.66091 0.66603 0.67411 0.68064 0.69969 Alpha virt. eigenvalues -- 0.70579 0.71374 0.74030 0.75263 0.75942 Alpha virt. eigenvalues -- 0.77462 0.77929 0.78797 0.80047 0.81333 Alpha virt. eigenvalues -- 0.82267 0.82776 0.83637 0.83699 0.84000 Alpha virt. eigenvalues -- 0.84171 0.84636 0.84846 0.84936 0.85191 Alpha virt. eigenvalues -- 0.86226 0.86923 0.87273 0.87314 0.87943 Alpha virt. eigenvalues -- 0.88293 0.88494 0.88528 0.89329 0.89721 Alpha virt. eigenvalues -- 0.90400 0.91085 0.91743 0.92505 0.92822 Alpha virt. eigenvalues -- 0.93697 0.93931 0.94171 0.95251 0.95364 Alpha virt. eigenvalues -- 0.95904 0.96734 0.97282 0.98381 0.98690 Alpha virt. eigenvalues -- 0.99402 1.00109 1.00263 1.01813 1.03028 Alpha virt. eigenvalues -- 1.03278 1.04619 1.05496 1.06616 1.07201 Alpha virt. eigenvalues -- 1.08697 1.10818 1.11296 1.11810 1.12348 Alpha virt. eigenvalues -- 1.12533 1.15133 1.16431 1.17433 1.18269 Alpha virt. eigenvalues -- 1.18356 1.19607 1.22014 1.24473 1.25787 Alpha virt. eigenvalues -- 1.26016 1.28071 1.28396 1.29659 1.30046 Alpha virt. eigenvalues -- 1.30683 1.33706 1.35726 1.38353 1.39130 Alpha virt. eigenvalues -- 1.40040 1.40585 1.42669 1.43216 1.44481 Alpha virt. eigenvalues -- 1.45307 1.46440 1.47185 1.47502 1.48489 Alpha virt. eigenvalues -- 1.49047 1.49181 1.49536 1.50196 1.51028 Alpha virt. eigenvalues -- 1.51067 1.51992 1.52228 1.53100 1.54237 Alpha virt. eigenvalues -- 1.55950 1.59246 1.60957 1.64105 1.64551 Alpha virt. eigenvalues -- 1.69889 1.72840 1.74388 1.75918 1.76823 Alpha virt. eigenvalues -- 1.78376 1.78565 1.80099 1.80300 1.80769 Alpha virt. eigenvalues -- 1.81874 1.82998 1.84025 1.84957 1.85804 Alpha virt. eigenvalues -- 1.86264 1.87255 1.88337 1.89726 1.90688 Alpha virt. eigenvalues -- 1.91598 1.92634 1.94863 1.97306 1.98646 Alpha virt. eigenvalues -- 1.98846 1.99068 1.99567 2.00376 2.00610 Alpha virt. eigenvalues -- 2.02192 2.02595 2.03001 2.05298 2.08097 Alpha virt. eigenvalues -- 2.08821 2.09264 2.09913 2.10799 2.11992 Alpha virt. eigenvalues -- 2.14001 2.14400 2.14837 2.14968 2.15164 Alpha virt. eigenvalues -- 2.15409 2.15582 2.15902 2.16194 2.16406 Alpha virt. eigenvalues -- 2.16710 2.17364 2.18071 2.18789 2.20724 Alpha virt. eigenvalues -- 2.21567 2.24316 2.25481 2.27643 2.29327 Alpha virt. eigenvalues -- 2.29953 2.30407 2.31222 2.31411 2.31783 Alpha virt. eigenvalues -- 2.32977 2.33128 2.34460 2.35000 2.36685 Alpha virt. eigenvalues -- 2.38686 2.41726 2.44939 2.49870 2.55086 Alpha virt. eigenvalues -- 2.56203 2.57030 2.58318 2.58753 2.59300 Alpha virt. eigenvalues -- 2.59454 2.60602 2.64657 2.64970 2.65532 Alpha virt. eigenvalues -- 2.66129 2.67402 2.67840 2.68504 2.69794 Alpha virt. eigenvalues -- 2.70524 2.71278 2.71446 2.72059 2.74524 Alpha virt. eigenvalues -- 2.75584 2.76789 2.77737 2.78037 2.78616 Alpha virt. eigenvalues -- 2.79806 2.80353 2.80910 2.82548 2.88143 Alpha virt. eigenvalues -- 3.04591 3.05254 3.06573 3.07623 3.35410 Alpha virt. eigenvalues -- 3.38689 3.38944 3.66357 4.09081 4.09289 Alpha virt. eigenvalues -- 4.09860 4.10379 4.12490 4.13167 4.14047 Alpha virt. eigenvalues -- 4.19752 4.20769 4.25170 4.26128 4.30293 Alpha virt. eigenvalues -- 4.30762 4.33877 4.36596 4.38959 4.40467 Alpha virt. eigenvalues -- 4.43535 4.46456 4.52569 4.63656 4.68486 Alpha virt. eigenvalues -- 4.69623 4.70085 4.76877 Condensed to atoms (all electrons): Mulliken charges: 1 1 P 0.901235 2 C -0.521950 3 C 0.338768 4 C -0.289050 5 C -0.270290 6 C -0.265250 7 C -0.289500 8 H 0.126024 9 H 0.135878 10 H 0.127642 11 H 0.149624 12 H 0.129629 13 H 0.142773 14 H 0.139312 15 H 0.125245 16 O -0.670587 17 H 0.171445 18 H 0.177186 19 C -0.146326 20 C -0.187232 21 C -0.118816 22 C -0.136556 23 C -0.118226 24 C -0.189775 25 H 0.132667 26 H 0.125520 27 H 0.126973 28 H 0.125720 29 H 0.141563 30 C -0.083208 31 C -0.178544 32 C -0.127970 33 C -0.125482 34 C -0.125032 35 C -0.172378 36 H 0.189138 37 H 0.133473 38 H 0.133784 39 H 0.133002 40 H 0.158305 41 C -0.036841 42 C -0.163179 43 C -0.127034 44 C -0.130361 45 C -0.130768 46 C -0.154848 47 H 0.151187 48 H 0.131697 49 H 0.132441 50 H 0.132397 51 H 0.146572 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.901235 2 C -0.173318 3 C 0.338768 4 C -0.024493 5 C 0.002113 6 C 0.012016 7 C -0.027598 16 O -0.670587 19 C -0.146326 20 C -0.045669 21 C 0.006904 22 C -0.009583 23 C 0.007294 24 C -0.057108 30 C -0.083208 31 C -0.020239 32 C 0.005033 33 C 0.008303 34 C 0.008441 35 C 0.016760 41 C -0.036841 42 C -0.016608 43 C 0.005363 44 C 0.002080 45 C 0.000929 46 C -0.003660 APT charges: 1 1 P 2.020115 2 C -0.203801 3 C 0.451811 4 C 0.023279 5 C 0.106375 6 C 0.101224 7 C 0.041652 8 H -0.064372 9 H -0.040921 10 H -0.066432 11 H -0.026704 12 H -0.065014 13 H -0.035314 14 H -0.030908 15 H -0.064472 16 O -1.034192 17 H 0.000758 18 H -0.005493 19 C -0.391962 20 C -0.066478 21 C 0.010970 22 C -0.033479 23 C 0.004053 24 C -0.060684 25 H 0.015471 26 H -0.003823 27 H 0.002198 28 H -0.004741 29 H 0.030769 30 C -0.336095 31 C -0.048947 32 C -0.042113 33 C 0.020082 34 C -0.027907 35 C -0.058920 36 H 0.100409 37 H 0.004597 38 H 0.006277 39 H 0.006244 40 H 0.056353 41 C -0.290862 42 C -0.051563 43 C -0.021430 44 C -0.001315 45 C -0.010818 46 C -0.022299 47 H 0.046635 48 H 0.005013 49 H 0.007677 50 H 0.005906 51 H 0.043190 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 P 2.020115 2 C -0.208536 3 C 0.451811 4 C -0.072101 5 C 0.006048 6 C 0.008089 7 C -0.063641 16 O -1.034192 19 C -0.391962 20 C -0.035709 21 C 0.006229 22 C -0.031281 23 C 0.000231 24 C -0.045213 30 C -0.336095 31 C 0.007406 32 C -0.035869 33 C 0.026359 34 C -0.023310 35 C 0.041489 41 C -0.290862 42 C -0.008373 43 C -0.015524 44 C 0.006362 45 C -0.005805 46 C 0.024336 Electronic spatial extent (au): = 8808.8829 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1126 Y= -0.3885 Z= -0.2416 Tot= 1.2030 Quadrupole moment (field-independent basis, Debye-Ang): XX= -155.6341 YY= -147.7618 ZZ= -154.3784 XY= 0.6321 XZ= 2.8339 YZ= -0.8935 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0427 YY= 4.8296 ZZ= -1.7869 XY= 0.6321 XZ= 2.8339 YZ= -0.8935 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.0512 YYY= 15.6196 ZZZ= 4.0922 XYY= 3.9770 XXY= -3.3969 XXZ= -7.3633 XZZ= 7.3254 YZZ= -12.8320 YYZ= 32.2613 XYZ= 13.4475 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5308.7700 YYYY= -3608.9893 ZZZZ= -2997.3148 XXXY= 24.6955 XXXZ= -65.6582 YYYX= -38.0167 YYYZ= -5.5031 ZZZX= 18.1171 ZZZY= 8.2586 XXYY= -1501.1565 XXZZ= -1286.3159 YYZZ= -998.4043 XXYZ= -2.5318 YYXZ= 9.7282 ZZXY= 19.4471 N-N= 2.522505804819D+03 E-N=-8.185512610049D+03 KE= 1.335037990450D+03 Exact polarizability: 286.915 -1.650 280.737 -7.158 -0.373 229.983 Approx polarizability: 432.145 -9.245 436.709 -5.495 0.790 351.143 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 --- -3.1901 -1.2792 -0.0011 -0.0007 -0.0006 2.7015 Low frequencies --- 12.9453 34.4863 39.9192 Diagonal vibrational polarizability: 51.7016108 24.0769425 20.2844484 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 12.8150 34.4829 39.9191 Red. masses -- 3.7695 3.4289 3.4218 Frc consts -- 0.0004 0.0024 0.0032 IR Inten -- 0.0440 0.1478 0.2316 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 -0.01 0.00 0.01 0.00 -0.02 0.01 0.05 -0.00 2 6 0.02 -0.06 -0.01 -0.00 -0.09 -0.02 0.02 0.17 -0.01 3 6 0.02 -0.02 -0.03 0.00 -0.05 -0.02 0.01 0.05 -0.01 4 6 -0.02 0.01 -0.01 0.00 -0.06 0.09 0.12 -0.02 -0.06 5 6 -0.01 0.06 -0.04 0.04 -0.02 0.13 0.09 -0.17 0.00 6 6 0.04 0.06 -0.07 -0.02 -0.04 -0.11 -0.09 -0.16 -0.03 7 6 0.05 -0.00 -0.07 -0.00 -0.08 -0.10 -0.08 -0.01 0.04 8 1 0.06 -0.03 -0.07 0.02 -0.14 -0.10 -0.05 0.05 0.03 9 1 0.08 -0.01 -0.09 -0.01 -0.06 -0.14 -0.18 0.01 0.11 10 1 0.06 0.07 -0.08 -0.01 -0.17 -0.22 -0.10 -0.28 -0.09 11 1 0.05 0.07 -0.08 -0.11 0.12 -0.18 -0.21 -0.14 -0.04 12 1 -0.01 0.08 -0.05 -0.01 -0.14 0.28 0.10 -0.28 0.07 13 1 -0.04 0.08 -0.04 0.16 0.14 0.19 0.20 -0.16 0.02 14 1 -0.05 0.01 0.01 0.03 -0.03 0.11 0.20 -0.03 -0.13 15 1 -0.01 -0.01 -0.01 -0.05 -0.11 0.10 0.11 0.04 -0.08 16 8 0.00 0.00 -0.03 0.02 0.06 -0.04 -0.00 0.03 -0.00 17 1 0.01 -0.10 0.04 -0.01 -0.12 0.02 0.07 0.26 -0.11 18 1 0.04 -0.10 -0.05 -0.01 -0.11 -0.07 -0.00 0.25 0.11 19 6 0.01 -0.00 0.00 0.01 0.02 -0.02 -0.00 -0.00 -0.00 20 6 -0.06 0.04 -0.10 0.01 0.03 0.01 0.05 -0.04 0.01 21 6 -0.07 0.05 -0.13 0.01 0.06 0.01 0.04 -0.09 0.00 22 6 -0.03 0.01 -0.05 0.02 0.08 -0.02 -0.02 -0.10 -0.01 23 6 0.03 -0.03 0.05 0.03 0.07 -0.05 -0.07 -0.05 -0.02 24 6 0.05 -0.04 0.07 0.02 0.04 -0.05 -0.06 -0.00 -0.02 25 1 0.09 -0.07 0.14 0.03 0.04 -0.08 -0.10 0.03 -0.02 26 1 0.06 -0.06 0.10 0.04 0.08 -0.07 -0.11 -0.05 -0.03 27 1 -0.04 0.02 -0.07 0.02 0.10 -0.02 -0.02 -0.13 -0.01 28 1 -0.12 0.09 -0.21 0.00 0.06 0.03 0.08 -0.13 0.01 29 1 -0.09 0.07 -0.16 -0.00 0.02 0.03 0.09 -0.04 0.01 30 6 -0.00 0.01 0.02 -0.02 0.01 -0.01 -0.02 0.03 -0.01 31 6 0.00 0.03 0.06 -0.05 -0.08 -0.09 -0.02 0.03 -0.01 32 6 -0.01 0.04 0.07 -0.08 -0.07 -0.07 -0.03 0.03 -0.00 33 6 -0.02 0.03 0.05 -0.06 0.05 0.03 -0.04 0.04 -0.01 34 6 -0.02 0.01 0.01 -0.03 0.15 0.11 -0.03 0.04 -0.02 35 6 -0.01 -0.00 -0.01 -0.00 0.12 0.09 -0.02 0.04 -0.02 36 1 -0.02 -0.02 -0.04 0.03 0.19 0.14 -0.02 0.04 -0.02 37 1 -0.03 0.00 -0.01 -0.01 0.24 0.19 -0.04 0.05 -0.02 38 1 -0.02 0.04 0.06 -0.08 0.06 0.05 -0.04 0.04 -0.01 39 1 -0.00 0.06 0.10 -0.11 -0.14 -0.13 -0.03 0.03 0.00 40 1 0.01 0.03 0.08 -0.06 -0.16 -0.15 -0.02 0.02 -0.00 41 6 0.01 -0.01 0.01 0.01 -0.01 0.00 0.02 0.03 0.01 42 6 0.12 0.02 -0.11 0.00 -0.05 0.01 0.06 0.03 -0.04 43 6 0.12 0.00 -0.08 0.00 -0.07 0.04 0.07 0.02 -0.02 44 6 -0.00 -0.04 0.07 0.02 -0.06 0.06 0.02 0.00 0.05 45 6 -0.12 -0.08 0.19 0.04 -0.02 0.04 -0.02 -0.00 0.10 46 6 -0.11 -0.06 0.16 0.03 -0.00 0.02 -0.02 0.01 0.08 47 1 -0.20 -0.10 0.27 0.04 0.02 0.01 -0.06 0.01 0.12 48 1 -0.21 -0.12 0.31 0.05 -0.01 0.06 -0.06 -0.02 0.15 49 1 -0.01 -0.06 0.09 0.02 -0.07 0.08 0.02 -0.01 0.06 50 1 0.21 0.03 -0.17 -0.01 -0.09 0.05 0.10 0.02 -0.06 51 1 0.21 0.06 -0.22 -0.01 -0.06 -0.00 0.09 0.04 -0.09 4 5 6 A A A Frequencies -- 40.6551 51.5052 56.5450 Red. masses -- 2.1113 4.3672 3.9920 Frc consts -- 0.0021 0.0068 0.0075 IR Inten -- 0.0453 0.0146 0.0738 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 -0.00 0.01 -0.00 0.01 0.05 -0.00 -0.02 0.01 2 6 -0.00 -0.01 0.01 0.02 0.01 0.04 0.03 0.06 -0.00 3 6 -0.00 0.01 0.01 0.01 -0.02 0.02 0.02 0.03 -0.02 4 6 -0.02 0.02 0.02 0.06 -0.06 0.02 0.03 0.03 -0.10 5 6 0.06 0.03 0.19 0.00 -0.10 -0.08 0.04 -0.02 -0.07 6 6 -0.05 0.02 -0.11 0.00 -0.10 0.04 -0.04 -0.02 -0.12 7 6 0.01 0.01 -0.01 -0.03 -0.06 0.01 0.02 0.04 0.00 8 1 0.09 0.04 -0.01 -0.04 -0.08 0.01 0.10 0.12 -0.01 9 1 -0.00 0.01 0.04 -0.05 -0.04 -0.01 -0.02 0.03 0.10 10 1 -0.01 -0.18 -0.32 -0.02 -0.04 0.12 0.00 -0.09 -0.22 11 1 -0.25 0.22 -0.20 0.06 -0.17 0.08 -0.18 0.02 -0.13 12 1 -0.04 -0.13 0.46 0.07 -0.06 -0.20 0.03 -0.08 -0.01 13 1 0.33 0.23 0.28 -0.12 -0.18 -0.11 0.11 0.01 -0.05 14 1 0.01 -0.02 -0.07 0.07 -0.03 0.07 0.04 -0.00 -0.16 15 1 -0.13 0.10 0.01 0.13 -0.10 0.02 0.03 0.10 -0.12 16 8 -0.00 -0.00 0.01 -0.00 0.02 0.02 -0.01 -0.03 -0.00 17 1 -0.01 -0.02 0.02 0.05 0.02 0.03 0.04 0.10 -0.05 18 1 0.01 -0.02 -0.00 0.01 0.02 0.06 0.04 0.10 0.06 19 6 -0.00 0.00 0.01 0.01 0.02 0.05 -0.01 -0.02 0.01 20 6 -0.01 0.01 -0.01 -0.07 0.08 -0.03 -0.06 0.01 -0.05 21 6 -0.01 0.01 -0.00 -0.09 0.13 -0.07 -0.10 0.06 -0.11 22 6 0.00 -0.00 0.02 -0.03 0.11 -0.02 -0.10 0.07 -0.13 23 6 0.02 -0.01 0.04 0.05 0.05 0.07 -0.04 0.02 -0.06 24 6 0.01 -0.01 0.04 0.06 0.00 0.10 -0.00 -0.02 0.01 25 1 0.02 -0.02 0.05 0.12 -0.04 0.15 0.03 -0.05 0.05 26 1 0.03 -0.02 0.06 0.10 0.03 0.11 -0.03 0.03 -0.06 27 1 0.01 -0.01 0.03 -0.05 0.15 -0.04 -0.13 0.10 -0.18 28 1 -0.02 0.02 -0.02 -0.16 0.18 -0.13 -0.14 0.09 -0.16 29 1 -0.03 0.02 -0.03 -0.12 0.10 -0.07 -0.07 0.01 -0.04 30 6 -0.00 -0.01 -0.00 -0.04 -0.01 0.03 -0.01 -0.02 0.02 31 6 0.01 0.03 0.04 -0.06 -0.04 0.04 0.02 0.04 0.08 32 6 0.01 0.01 0.01 -0.11 -0.08 -0.01 0.04 0.09 0.14 33 6 -0.00 -0.05 -0.06 -0.14 -0.09 -0.06 0.04 0.08 0.13 34 6 -0.02 -0.09 -0.09 -0.11 -0.04 -0.06 0.01 0.01 0.05 35 6 -0.01 -0.06 -0.06 -0.07 -0.01 -0.01 -0.01 -0.04 -0.00 36 1 -0.03 -0.09 -0.08 -0.05 0.02 -0.01 -0.03 -0.08 -0.06 37 1 -0.03 -0.14 -0.14 -0.13 -0.04 -0.10 0.01 -0.01 0.04 38 1 -0.01 -0.07 -0.08 -0.18 -0.12 -0.11 0.06 0.12 0.19 39 1 0.02 0.03 0.04 -0.13 -0.11 -0.01 0.06 0.14 0.20 40 1 0.02 0.07 0.08 -0.04 -0.04 0.07 0.01 0.06 0.08 41 6 -0.00 0.01 0.00 0.02 0.01 0.03 0.01 -0.04 0.03 42 6 -0.00 0.02 0.00 0.04 0.01 0.01 -0.06 -0.10 0.10 43 6 0.00 0.03 -0.02 0.11 0.03 -0.06 -0.05 -0.11 0.11 44 6 0.01 0.03 -0.03 0.16 0.06 -0.10 0.04 -0.07 0.05 45 6 0.01 0.02 -0.03 0.13 0.05 -0.07 0.11 -0.02 -0.03 46 6 -0.00 0.01 -0.01 0.06 0.03 -0.01 0.10 -0.00 -0.04 47 1 -0.00 -0.00 -0.01 0.05 0.03 0.01 0.15 0.05 -0.10 48 1 0.01 0.02 -0.04 0.17 0.07 -0.11 0.18 0.02 -0.08 49 1 0.01 0.04 -0.05 0.22 0.08 -0.16 0.05 -0.08 0.06 50 1 0.01 0.04 -0.02 0.13 0.04 -0.08 -0.11 -0.16 0.17 51 1 -0.00 0.02 0.01 0.01 -0.01 0.04 -0.13 -0.13 0.15 7 8 9 A A A Frequencies -- 72.1509 75.7991 89.0984 Red. masses -- 4.6208 4.0222 3.5934 Frc consts -- 0.0142 0.0136 0.0168 IR Inten -- 0.0352 0.1978 0.4868 Atom AN X Y Z X Y Z X Y Z 1 15 -0.05 0.01 -0.08 0.04 0.02 -0.03 -0.01 0.05 0.02 2 6 -0.08 0.00 -0.06 0.03 -0.01 -0.03 -0.02 -0.11 0.02 3 6 -0.07 -0.00 -0.03 0.04 -0.00 -0.01 -0.02 -0.06 0.02 4 6 -0.06 -0.02 0.01 0.05 -0.02 0.06 -0.02 -0.08 0.13 5 6 -0.05 -0.03 0.06 0.07 -0.02 0.12 -0.08 -0.01 -0.08 6 6 -0.05 -0.03 0.10 0.08 -0.02 0.18 -0.01 -0.02 -0.11 7 6 -0.10 -0.02 0.01 -0.01 -0.03 0.01 -0.00 -0.10 -0.12 8 1 -0.17 -0.02 0.02 -0.13 -0.09 0.02 0.02 -0.22 -0.12 9 1 -0.09 -0.01 -0.02 0.01 -0.01 -0.08 0.00 -0.08 -0.21 10 1 -0.09 -0.00 0.19 0.01 0.03 0.33 -0.00 0.01 -0.11 11 1 0.04 -0.06 0.12 0.26 -0.07 0.20 0.02 -0.00 -0.12 12 1 -0.06 -0.01 0.06 0.05 0.01 0.11 -0.00 0.00 -0.20 13 1 -0.03 -0.07 0.05 0.08 -0.07 0.11 -0.26 0.01 -0.10 14 1 -0.03 -0.01 -0.01 0.09 -0.00 0.06 -0.06 -0.00 0.28 15 1 -0.10 -0.02 0.01 -0.00 -0.04 0.07 0.08 -0.24 0.16 16 8 -0.03 0.01 -0.04 0.06 0.06 -0.03 -0.00 0.09 0.00 17 1 -0.08 0.00 -0.07 0.03 -0.01 -0.02 -0.02 -0.17 0.11 18 1 -0.10 0.01 -0.07 0.02 -0.01 -0.05 -0.04 -0.17 -0.07 19 6 -0.04 0.04 -0.06 0.03 -0.02 -0.03 -0.02 0.03 0.01 20 6 -0.06 0.05 -0.04 -0.00 0.01 -0.11 0.03 -0.01 0.01 21 6 0.02 0.03 0.08 -0.02 -0.00 -0.14 0.02 -0.06 -0.00 22 6 0.12 -0.01 0.18 0.00 -0.05 -0.07 -0.05 -0.06 -0.02 23 6 0.13 -0.02 0.13 0.04 -0.08 0.03 -0.10 -0.02 -0.02 24 6 0.04 0.01 0.01 0.05 -0.06 0.04 -0.08 0.02 -0.00 25 1 0.05 -0.00 -0.01 0.08 -0.08 0.11 -0.11 0.05 0.01 26 1 0.20 -0.05 0.20 0.06 -0.11 0.09 -0.15 -0.02 -0.03 27 1 0.20 -0.04 0.29 -0.01 -0.06 -0.08 -0.07 -0.09 -0.04 28 1 0.01 0.04 0.10 -0.05 0.02 -0.21 0.06 -0.10 -0.00 29 1 -0.13 0.08 -0.10 -0.02 0.03 -0.16 0.08 -0.01 0.03 30 6 -0.02 0.02 -0.07 0.00 0.03 -0.02 0.02 0.06 0.02 31 6 0.00 0.09 -0.01 -0.01 0.03 0.03 0.04 0.11 0.04 32 6 0.04 0.14 0.05 -0.06 0.02 0.02 0.05 0.07 -0.01 33 6 0.04 0.11 0.04 -0.09 0.01 -0.04 0.04 -0.02 -0.09 34 6 0.01 0.02 -0.04 -0.07 0.02 -0.08 0.02 -0.06 -0.10 35 6 -0.02 -0.02 -0.09 -0.02 0.04 -0.07 0.01 -0.01 -0.04 36 1 -0.04 -0.06 -0.13 -0.01 0.05 -0.09 -0.00 -0.03 -0.04 37 1 0.01 -0.00 -0.06 -0.10 0.02 -0.13 0.01 -0.13 -0.16 38 1 0.07 0.14 0.09 -0.12 0.00 -0.06 0.05 -0.06 -0.14 39 1 0.06 0.20 0.11 -0.07 0.01 0.06 0.07 0.11 0.01 40 1 0.00 0.11 0.00 0.01 0.03 0.07 0.04 0.17 0.09 41 6 -0.01 -0.03 -0.03 0.04 0.03 -0.04 0.02 0.05 0.02 42 6 -0.00 -0.10 -0.05 -0.04 0.01 0.04 -0.00 0.00 0.04 43 6 0.06 -0.14 -0.03 -0.14 -0.02 0.12 0.01 -0.02 0.07 44 6 0.12 -0.10 0.01 -0.15 -0.02 0.12 0.05 -0.00 0.09 45 6 0.11 -0.03 0.03 -0.05 0.01 0.01 0.08 0.05 0.06 46 6 0.04 0.00 0.01 0.04 0.03 -0.07 0.06 0.07 0.03 47 1 0.04 0.06 0.02 0.10 0.05 -0.14 0.07 0.11 0.02 48 1 0.15 -0.00 0.06 -0.05 0.00 -0.00 0.11 0.07 0.07 49 1 0.17 -0.13 0.02 -0.23 -0.05 0.19 0.06 -0.02 0.11 50 1 0.07 -0.20 -0.04 -0.21 -0.03 0.20 -0.01 -0.07 0.09 51 1 -0.05 -0.13 -0.08 -0.04 0.02 0.06 -0.04 -0.01 0.04 10 11 12 A A A Frequencies -- 98.7033 144.7820 192.9801 Red. masses -- 3.8051 3.9952 4.0755 Frc consts -- 0.0218 0.0493 0.0894 IR Inten -- 0.0366 0.0973 0.6260 Atom AN X Y Z X Y Z X Y Z 1 15 -0.01 0.02 0.01 0.05 -0.02 -0.01 0.01 -0.01 0.00 2 6 -0.02 0.05 0.03 -0.07 0.01 0.07 0.01 0.08 0.01 3 6 -0.02 0.04 0.04 -0.04 0.02 0.14 0.02 0.04 0.02 4 6 -0.01 0.03 -0.01 -0.04 0.01 0.13 0.05 -0.00 0.12 5 6 -0.05 0.00 -0.08 -0.12 -0.00 -0.07 0.01 0.02 0.01 6 6 -0.08 0.00 -0.10 -0.14 -0.01 -0.09 0.01 0.02 -0.03 7 6 -0.02 0.04 0.03 -0.04 0.03 0.12 -0.02 -0.02 -0.08 8 1 0.07 0.09 0.02 0.10 0.09 0.10 -0.04 -0.16 -0.08 9 1 -0.05 0.03 0.11 -0.09 0.02 0.22 -0.03 0.02 -0.21 10 1 -0.03 -0.04 -0.21 -0.06 -0.05 -0.25 -0.01 0.02 0.01 11 1 -0.21 0.02 -0.11 -0.34 0.01 -0.10 0.08 0.04 -0.03 12 1 -0.01 -0.03 -0.12 -0.03 -0.03 -0.19 0.06 0.02 -0.07 13 1 -0.09 0.02 -0.09 -0.28 0.01 -0.09 -0.10 0.04 -0.00 14 1 -0.02 0.04 0.02 -0.09 0.04 0.21 0.06 0.08 0.25 15 1 0.05 0.02 -0.01 0.08 -0.05 0.13 0.10 -0.15 0.16 16 8 -0.02 0.01 0.04 0.03 0.03 0.11 0.03 0.12 0.00 17 1 -0.02 0.07 0.01 -0.11 0.02 0.04 0.03 0.15 -0.08 18 1 -0.03 0.07 0.04 -0.09 0.02 0.06 -0.01 0.15 0.10 19 6 -0.03 0.01 -0.02 0.05 -0.03 -0.07 -0.02 0.01 -0.01 20 6 -0.08 0.04 -0.13 0.04 -0.02 -0.04 -0.03 0.02 -0.03 21 6 -0.06 -0.00 -0.09 0.07 0.02 -0.01 -0.03 -0.00 -0.02 22 6 0.02 -0.09 0.07 0.10 0.03 -0.03 -0.01 -0.03 0.03 23 6 0.06 -0.12 0.16 0.11 0.03 -0.08 -0.01 -0.03 0.03 24 6 0.03 -0.06 0.10 0.08 -0.01 -0.10 -0.03 -0.00 0.00 25 1 0.05 -0.08 0.17 0.10 -0.03 -0.13 -0.04 0.01 0.01 26 1 0.12 -0.18 0.28 0.13 0.04 -0.10 -0.00 -0.04 0.06 27 1 0.05 -0.13 0.12 0.12 0.06 -0.01 0.00 -0.05 0.05 28 1 -0.09 0.02 -0.18 0.06 0.03 0.03 -0.03 -0.00 -0.04 29 1 -0.13 0.09 -0.23 0.02 -0.03 -0.03 -0.05 0.02 -0.04 30 6 0.03 0.02 0.01 0.02 -0.02 -0.01 -0.04 -0.11 -0.15 31 6 0.03 -0.04 -0.09 0.00 -0.02 0.05 -0.02 -0.09 -0.14 32 6 0.04 -0.08 -0.15 -0.04 0.01 0.09 0.02 0.02 -0.02 33 6 0.08 -0.05 -0.07 -0.07 0.02 0.04 0.05 0.09 0.08 34 6 0.09 0.03 0.07 -0.06 0.00 -0.04 0.02 0.00 -0.01 35 6 0.07 0.06 0.10 -0.02 -0.01 -0.06 -0.03 -0.10 -0.13 36 1 0.08 0.09 0.17 0.00 0.01 -0.09 -0.03 -0.11 -0.15 37 1 0.12 0.06 0.14 -0.09 0.01 -0.09 0.03 0.03 0.04 38 1 0.09 -0.08 -0.11 -0.10 0.04 0.07 0.09 0.21 0.23 39 1 0.03 -0.14 -0.25 -0.05 0.01 0.15 0.04 0.07 0.03 40 1 0.01 -0.06 -0.13 0.02 -0.04 0.07 -0.04 -0.11 -0.18 41 6 0.01 0.03 -0.01 0.08 -0.01 -0.05 0.02 -0.09 0.14 42 6 -0.02 0.00 0.02 0.07 0.02 -0.04 0.01 -0.00 0.16 43 6 -0.05 -0.01 0.05 -0.01 0.02 0.00 0.00 0.09 0.05 44 6 -0.03 -0.00 0.05 -0.08 -0.01 0.03 -0.00 0.08 -0.07 45 6 0.01 0.02 0.00 -0.04 -0.03 -0.02 -0.03 -0.04 -0.05 46 6 0.03 0.04 -0.02 0.04 -0.03 -0.06 -0.02 -0.12 0.07 47 1 0.05 0.06 -0.05 0.06 -0.05 -0.08 -0.04 -0.21 0.08 48 1 0.03 0.03 -0.00 -0.08 -0.06 -0.01 -0.06 -0.06 -0.13 49 1 -0.05 -0.02 0.07 -0.15 -0.02 0.07 0.02 0.14 -0.17 50 1 -0.07 -0.03 0.08 -0.02 0.04 0.02 0.01 0.17 0.05 51 1 -0.04 -0.00 0.03 0.11 0.04 -0.04 0.03 0.01 0.24 13 14 15 A A A Frequencies -- 204.2885 234.2869 241.2435 Red. masses -- 3.9320 4.8928 4.8828 Frc consts -- 0.0967 0.1582 0.1674 IR Inten -- 0.8606 0.1338 1.3658 Atom AN X Y Z X Y Z X Y Z 1 15 -0.03 -0.02 0.00 -0.01 0.00 0.02 -0.04 0.01 0.01 2 6 0.02 0.12 -0.00 -0.02 0.05 0.01 -0.01 -0.02 -0.00 3 6 0.01 0.09 -0.02 -0.06 0.01 -0.03 -0.03 -0.01 -0.02 4 6 0.08 0.03 0.09 -0.07 0.01 -0.02 -0.05 -0.00 -0.04 5 6 0.04 0.02 0.01 -0.06 0.01 0.02 -0.03 -0.01 0.01 6 6 0.01 0.02 -0.01 -0.06 0.01 0.02 -0.03 -0.01 0.01 7 6 -0.05 0.01 -0.11 -0.09 -0.01 -0.05 -0.04 -0.01 -0.02 8 1 -0.10 -0.14 -0.10 -0.14 -0.08 -0.05 -0.06 -0.02 -0.01 9 1 -0.08 0.06 -0.25 -0.09 0.01 -0.13 -0.03 -0.01 -0.03 10 1 -0.04 0.01 0.07 -0.08 0.02 0.07 -0.04 0.00 0.04 11 1 0.11 0.02 -0.01 0.01 0.01 0.02 0.00 -0.01 0.02 12 1 0.08 -0.00 -0.05 -0.08 0.01 0.05 -0.05 -0.00 0.03 13 1 -0.03 0.02 0.00 -0.02 0.01 0.03 0.00 -0.01 0.01 14 1 0.12 0.12 0.20 -0.07 0.00 -0.04 -0.05 -0.03 -0.08 15 1 0.11 -0.11 0.12 -0.10 0.02 -0.02 -0.07 0.05 -0.05 16 8 -0.00 0.15 -0.02 -0.08 0.01 -0.02 -0.04 -0.00 -0.01 17 1 0.03 0.21 -0.13 0.03 0.08 -0.03 0.00 -0.07 0.06 18 1 0.04 0.20 0.14 -0.03 0.08 0.06 -0.01 -0.06 -0.05 19 6 -0.03 -0.14 0.02 0.11 -0.04 -0.01 0.08 -0.09 0.07 20 6 -0.09 -0.09 0.07 0.14 -0.06 -0.03 0.08 -0.09 0.07 21 6 -0.08 0.02 0.08 0.11 -0.03 -0.10 0.04 -0.01 -0.02 22 6 -0.01 0.08 0.02 0.10 -0.01 -0.15 0.02 0.04 -0.11 23 6 0.05 0.02 -0.03 0.13 -0.03 -0.06 0.09 -0.02 -0.02 24 6 0.03 -0.10 -0.02 0.16 -0.05 -0.01 0.13 -0.09 0.06 25 1 0.08 -0.15 -0.06 0.19 -0.08 0.02 0.18 -0.13 0.09 26 1 0.11 0.06 -0.08 0.12 -0.04 -0.05 0.09 -0.01 -0.04 27 1 -0.01 0.16 0.01 0.06 0.02 -0.21 -0.04 0.11 -0.21 28 1 -0.13 0.07 0.13 0.09 -0.02 -0.11 -0.01 0.02 -0.04 29 1 -0.14 -0.12 0.10 0.18 -0.07 0.00 0.10 -0.10 0.09 30 6 -0.07 0.04 0.08 -0.02 0.07 0.07 -0.13 -0.09 -0.08 31 6 -0.03 0.08 0.04 -0.00 0.11 0.06 -0.11 -0.07 -0.13 32 6 0.04 0.03 -0.02 0.01 0.05 -0.03 0.01 -0.00 -0.06 33 6 0.07 -0.07 -0.05 0.00 -0.03 -0.09 0.08 0.04 0.11 34 6 0.04 -0.08 0.04 0.00 0.02 0.01 0.02 -0.08 0.06 35 6 -0.03 -0.01 0.11 -0.01 0.08 0.09 -0.10 -0.16 -0.05 36 1 -0.06 -0.03 0.17 -0.01 0.09 0.11 -0.14 -0.23 -0.04 37 1 0.06 -0.15 0.05 0.01 -0.02 0.01 0.07 -0.09 0.14 38 1 0.10 -0.13 -0.13 -0.00 -0.11 -0.19 0.18 0.14 0.24 39 1 0.07 0.07 -0.07 0.01 0.04 -0.06 0.05 0.06 -0.09 40 1 -0.06 0.15 0.04 -0.01 0.16 0.08 -0.14 -0.06 -0.18 41 6 0.05 -0.02 -0.07 -0.08 -0.07 0.12 -0.01 0.13 -0.05 42 6 0.06 -0.02 -0.08 -0.10 -0.06 0.15 -0.00 0.10 -0.06 43 6 0.00 -0.03 -0.04 -0.02 0.00 0.03 0.01 0.05 0.02 44 6 -0.06 -0.06 0.00 0.08 0.04 -0.10 0.02 0.06 0.11 45 6 -0.03 -0.05 -0.03 -0.01 -0.02 -0.01 0.05 0.13 0.09 46 6 0.03 -0.03 -0.08 -0.10 -0.08 0.12 0.04 0.17 0.01 47 1 0.04 -0.05 -0.09 -0.15 -0.13 0.17 0.05 0.25 0.00 48 1 -0.06 -0.07 -0.00 0.01 -0.02 -0.05 0.07 0.14 0.13 49 1 -0.12 -0.08 0.06 0.19 0.11 -0.24 0.01 0.02 0.18 50 1 -0.00 -0.02 -0.03 -0.00 0.03 0.02 0.01 -0.02 0.01 51 1 0.08 -0.00 -0.10 -0.15 -0.08 0.23 -0.00 0.10 -0.10 16 17 18 A A A Frequencies -- 243.5646 254.2319 272.7023 Red. masses -- 4.4095 3.9134 4.4678 Frc consts -- 0.1541 0.1490 0.1958 IR Inten -- 0.2234 1.2259 1.5137 Atom AN X Y Z X Y Z X Y Z 1 15 0.02 0.02 -0.00 0.02 -0.01 -0.02 -0.04 0.01 0.05 2 6 0.02 0.10 0.03 -0.01 -0.13 -0.02 0.05 -0.05 0.09 3 6 0.00 0.02 0.05 0.01 -0.01 0.02 0.07 -0.02 0.09 4 6 0.02 -0.00 0.11 -0.01 0.01 -0.02 0.12 -0.03 0.07 5 6 -0.02 0.03 0.01 -0.01 -0.03 -0.02 0.10 -0.01 -0.02 6 6 -0.01 0.02 -0.02 -0.03 -0.03 0.01 0.11 -0.01 -0.02 7 6 -0.01 -0.01 -0.01 0.02 0.04 0.12 0.16 0.02 0.10 8 1 0.00 -0.07 -0.01 0.07 0.22 0.11 0.25 0.13 0.09 9 1 -0.02 0.01 -0.06 0.01 -0.00 0.29 0.18 -0.03 0.24 10 1 -0.01 0.02 -0.03 0.01 -0.05 -0.06 0.16 -0.03 -0.10 11 1 -0.02 0.04 -0.02 -0.15 -0.05 0.02 0.00 -0.01 -0.02 12 1 0.02 0.02 -0.05 -0.01 -0.04 -0.02 0.13 -0.01 -0.07 13 1 -0.11 0.05 0.01 -0.01 -0.06 -0.02 0.04 -0.00 -0.03 14 1 0.01 0.06 0.23 -0.01 -0.02 -0.08 0.12 0.01 0.13 15 1 0.06 -0.13 0.14 0.00 0.08 -0.04 0.19 -0.08 0.08 16 8 -0.00 0.02 0.03 0.05 0.01 -0.00 0.02 -0.02 0.10 17 1 0.05 0.19 -0.08 -0.08 -0.27 0.15 0.04 -0.11 0.18 18 1 -0.02 0.19 0.14 0.02 -0.27 -0.21 0.07 -0.10 0.02 19 6 0.09 0.09 0.14 0.00 -0.09 0.09 -0.01 0.01 -0.05 20 6 0.15 0.04 0.10 -0.02 -0.08 0.14 -0.01 0.02 -0.09 21 6 0.06 0.00 -0.03 -0.07 0.00 0.07 0.03 -0.01 -0.04 22 6 -0.08 0.01 -0.08 -0.10 0.06 -0.03 0.08 -0.04 0.02 23 6 -0.06 0.00 0.08 -0.01 -0.02 0.04 0.03 -0.00 -0.04 24 6 0.04 0.05 0.20 0.04 -0.10 0.12 -0.01 0.03 -0.09 25 1 0.02 0.07 0.29 0.08 -0.14 0.15 -0.01 0.03 -0.12 26 1 -0.13 -0.02 0.10 0.01 0.00 0.01 0.03 -0.01 -0.02 27 1 -0.18 -0.00 -0.22 -0.17 0.15 -0.14 0.13 -0.08 0.10 28 1 0.08 -0.02 -0.11 -0.10 0.03 0.05 0.03 -0.01 -0.03 29 1 0.24 0.05 0.11 -0.03 -0.11 0.19 -0.01 0.03 -0.11 30 6 0.04 -0.02 -0.05 -0.01 0.06 -0.07 -0.16 0.03 -0.00 31 6 0.03 -0.04 -0.03 -0.00 0.10 -0.09 -0.13 0.10 -0.07 32 6 0.01 -0.02 0.00 0.01 0.10 -0.11 -0.02 0.11 -0.08 33 6 0.00 0.02 0.02 0.01 0.11 -0.10 0.04 0.05 -0.03 34 6 0.01 0.02 -0.02 0.01 0.11 -0.06 -0.03 -0.03 0.02 35 6 0.03 -0.00 -0.05 -0.01 0.10 -0.07 -0.13 -0.02 0.03 36 1 0.05 0.01 -0.06 -0.00 0.11 -0.06 -0.16 -0.06 0.08 37 1 0.00 0.06 -0.02 0.02 0.11 -0.03 0.02 -0.10 0.06 38 1 -0.01 0.05 0.05 0.02 0.11 -0.10 0.12 0.06 -0.02 39 1 -0.00 -0.02 0.02 0.01 0.09 -0.11 0.02 0.17 -0.12 40 1 0.04 -0.06 -0.01 -0.01 0.12 -0.08 -0.17 0.16 -0.12 41 6 -0.09 0.00 -0.09 0.05 -0.05 0.03 -0.08 0.01 -0.02 42 6 -0.09 -0.09 -0.13 0.04 -0.02 0.04 -0.10 -0.05 -0.03 43 6 -0.04 -0.14 -0.10 0.02 0.02 0.01 -0.04 -0.07 -0.04 44 6 -0.01 -0.13 -0.07 -0.01 0.00 -0.03 0.02 -0.04 -0.06 45 6 -0.03 -0.04 -0.04 -0.02 -0.05 -0.02 -0.02 -0.00 -0.01 46 6 -0.08 0.00 -0.07 0.02 -0.08 0.00 -0.09 0.01 0.01 47 1 -0.09 0.03 -0.05 0.02 -0.12 -0.01 -0.11 0.03 0.03 48 1 0.01 -0.02 0.01 -0.05 -0.07 -0.04 0.02 0.02 0.01 49 1 0.02 -0.16 -0.04 -0.03 0.02 -0.05 0.08 -0.05 -0.08 50 1 -0.04 -0.19 -0.12 0.02 0.06 0.01 -0.04 -0.10 -0.05 51 1 -0.12 -0.12 -0.20 0.06 -0.00 0.07 -0.14 -0.08 -0.05 19 20 21 A A A Frequencies -- 284.1039 291.6911 323.7086 Red. masses -- 4.1530 3.4310 3.4175 Frc consts -- 0.1975 0.1720 0.2110 IR Inten -- 0.8805 5.8332 16.4975 Atom AN X Y Z X Y Z X Y Z 1 15 -0.02 0.01 0.04 -0.01 0.00 -0.04 0.01 0.00 0.09 2 6 -0.01 -0.08 0.01 -0.02 -0.15 -0.08 0.01 -0.08 0.18 3 6 -0.02 0.03 -0.02 0.02 0.12 -0.04 -0.01 0.07 0.07 4 6 -0.03 0.03 -0.08 0.08 0.08 0.03 0.02 0.07 -0.11 5 6 -0.01 -0.02 -0.00 0.04 -0.04 -0.02 0.05 -0.02 -0.01 6 6 -0.03 -0.02 0.02 -0.06 -0.04 0.02 0.01 -0.02 0.02 7 6 -0.05 0.02 -0.02 -0.06 0.12 0.05 -0.05 -0.01 -0.10 8 1 -0.09 0.01 -0.02 -0.06 0.25 0.05 -0.09 -0.23 -0.10 9 1 -0.08 0.03 -0.04 -0.13 0.12 0.17 -0.11 0.07 -0.30 10 1 -0.06 -0.01 0.06 -0.08 -0.08 0.01 -0.05 0.00 0.13 11 1 0.00 -0.04 0.03 -0.14 -0.07 0.03 0.15 -0.05 0.03 12 1 -0.03 -0.03 0.04 0.10 -0.08 -0.09 0.01 -0.04 0.05 13 1 0.06 -0.05 -0.00 -0.01 -0.08 -0.04 0.15 -0.05 -0.00 14 1 -0.01 -0.02 -0.19 0.17 0.14 0.07 0.03 -0.04 -0.31 15 1 -0.06 0.15 -0.11 0.13 0.02 0.04 0.02 0.31 -0.17 16 8 -0.03 0.06 -0.02 0.09 0.19 -0.07 -0.14 0.11 0.11 17 1 -0.06 -0.18 0.13 -0.22 -0.36 0.14 -0.05 -0.21 0.36 18 1 0.05 -0.18 -0.10 0.13 -0.36 -0.32 0.12 -0.22 0.03 19 6 0.05 0.15 0.04 0.00 0.01 -0.01 -0.01 -0.04 -0.01 20 6 0.11 0.11 -0.03 0.01 0.01 -0.01 -0.03 -0.03 -0.02 21 6 0.09 0.00 -0.06 0.01 -0.00 -0.01 -0.01 -0.01 0.01 22 6 0.01 -0.04 -0.02 0.00 -0.01 -0.01 0.02 -0.00 0.01 23 6 -0.05 0.02 0.04 -0.00 -0.00 -0.00 0.02 -0.00 -0.03 24 6 -0.01 0.13 0.06 0.00 0.01 -0.00 0.01 -0.03 -0.03 25 1 -0.06 0.17 0.10 -0.00 0.01 0.01 0.03 -0.05 -0.05 26 1 -0.12 -0.01 0.08 -0.01 -0.00 0.00 0.03 0.01 -0.04 27 1 -0.00 -0.12 -0.03 0.00 -0.01 -0.01 0.04 0.01 0.03 28 1 0.14 -0.04 -0.11 0.02 -0.01 -0.01 -0.02 0.00 0.03 29 1 0.19 0.14 -0.06 0.02 0.01 -0.01 -0.05 -0.03 -0.03 30 6 -0.11 0.00 0.03 0.02 -0.03 0.02 0.08 -0.00 -0.01 31 6 -0.09 0.05 -0.01 0.02 -0.06 0.05 0.07 -0.04 -0.03 32 6 -0.00 0.03 -0.03 0.01 -0.06 0.06 0.01 -0.02 -0.01 33 6 0.04 -0.03 0.01 0.01 -0.07 0.05 -0.01 0.06 0.01 34 6 0.00 -0.06 0.06 0.02 -0.06 0.03 0.00 0.05 -0.06 35 6 -0.09 -0.05 0.07 0.03 -0.05 0.03 0.05 0.02 -0.08 36 1 -0.12 -0.09 0.10 0.02 -0.05 0.05 0.08 0.06 -0.13 37 1 0.04 -0.11 0.10 0.01 -0.06 0.01 -0.02 0.07 -0.08 38 1 0.10 -0.04 -0.01 -0.00 -0.07 0.05 -0.04 0.10 0.06 39 1 0.03 0.07 -0.09 0.02 -0.05 0.07 -0.01 -0.06 0.02 40 1 -0.12 0.09 -0.03 0.02 -0.08 0.05 0.08 -0.08 -0.04 41 6 0.12 -0.08 0.03 -0.06 0.01 -0.00 -0.02 0.02 -0.01 42 6 0.16 -0.01 -0.01 -0.09 -0.02 0.01 -0.01 -0.02 -0.04 43 6 0.03 0.02 0.01 -0.03 -0.02 -0.01 -0.01 -0.04 -0.02 44 6 -0.10 -0.05 0.02 0.04 0.01 -0.04 -0.01 -0.04 -0.01 45 6 -0.01 -0.09 -0.08 -0.02 0.02 0.02 -0.01 -0.01 -0.02 46 6 0.11 -0.11 -0.09 -0.07 0.02 0.04 -0.02 0.01 -0.03 47 1 0.15 -0.18 -0.14 -0.09 0.04 0.07 -0.03 0.00 -0.02 48 1 -0.05 -0.12 -0.13 0.01 0.03 0.03 0.01 0.00 0.00 49 1 -0.23 -0.05 0.08 0.11 0.02 -0.08 -0.01 -0.05 0.00 50 1 0.02 0.09 0.04 -0.02 -0.05 -0.02 -0.01 -0.05 -0.02 51 1 0.23 0.03 -0.00 -0.12 -0.04 0.01 -0.03 -0.03 -0.06 22 23 24 A A A Frequencies -- 406.4502 413.8946 419.4934 Red. masses -- 2.9132 2.9381 3.7585 Frc consts -- 0.2836 0.2966 0.3897 IR Inten -- 0.1903 0.3600 23.8356 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 0.17 0.01 -0.06 2 6 0.01 0.01 -0.00 -0.01 -0.01 -0.00 0.01 0.01 0.02 3 6 0.00 0.00 -0.00 0.00 -0.00 0.01 0.03 -0.03 0.11 4 6 -0.00 0.00 0.00 -0.01 0.00 -0.01 -0.08 0.04 -0.09 5 6 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.07 -0.00 -0.00 6 6 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.03 -0.01 0.00 7 6 -0.01 -0.00 -0.00 0.00 -0.01 -0.00 -0.01 -0.10 -0.01 8 1 -0.01 -0.01 -0.00 0.00 -0.03 -0.00 -0.02 -0.31 -0.00 9 1 -0.01 0.01 -0.02 0.00 -0.00 -0.02 -0.04 -0.03 -0.20 10 1 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.03 -0.00 11 1 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 12 1 -0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.10 0.00 0.04 13 1 -0.01 0.00 0.00 0.01 -0.00 -0.00 0.00 -0.02 0.00 14 1 -0.00 0.01 0.01 -0.02 -0.02 -0.05 -0.20 -0.19 -0.38 15 1 -0.00 -0.00 0.01 -0.01 0.04 -0.02 -0.10 0.40 -0.18 16 8 0.01 -0.01 -0.00 0.01 0.01 0.01 0.15 0.07 0.04 17 1 0.01 -0.00 0.01 -0.03 0.01 -0.02 0.00 0.07 -0.08 18 1 0.00 -0.00 -0.02 -0.01 0.01 0.01 -0.09 0.07 0.05 19 6 0.01 -0.01 0.02 -0.01 -0.00 -0.01 0.04 -0.01 0.01 20 6 -0.06 0.04 -0.09 0.08 -0.07 0.13 -0.02 0.03 0.00 21 6 0.05 -0.04 0.09 -0.08 0.06 -0.11 -0.03 0.03 0.01 22 6 0.00 -0.00 0.01 -0.01 0.01 -0.00 -0.03 -0.00 0.06 23 6 -0.06 0.05 -0.09 0.08 -0.06 0.12 -0.04 -0.00 0.00 24 6 0.06 -0.05 0.09 -0.08 0.06 -0.12 -0.04 -0.01 -0.00 25 1 0.12 -0.10 0.19 -0.17 0.13 -0.26 -0.07 0.03 -0.00 26 1 -0.13 0.10 -0.20 0.17 -0.12 0.25 -0.04 0.02 -0.03 27 1 0.01 -0.01 0.02 -0.02 0.02 -0.02 -0.02 -0.02 0.08 28 1 0.11 -0.09 0.18 -0.17 0.13 -0.24 -0.03 0.02 -0.02 29 1 -0.15 0.10 -0.22 0.17 -0.14 0.28 -0.06 0.03 -0.01 30 6 -0.01 -0.00 -0.01 -0.00 0.01 0.01 -0.07 0.02 0.02 31 6 0.00 0.03 0.03 -0.01 -0.04 -0.05 -0.07 0.03 0.02 32 6 -0.01 -0.02 -0.03 0.01 0.04 0.05 -0.01 0.00 -0.03 33 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.03 -0.02 0.02 34 6 0.01 0.02 0.03 -0.01 -0.04 -0.05 0.01 -0.03 0.05 35 6 -0.01 -0.02 -0.03 0.01 0.04 0.05 -0.07 -0.04 0.02 36 1 -0.02 -0.05 -0.05 0.02 0.08 0.10 -0.10 -0.08 0.03 37 1 0.02 0.06 0.07 -0.03 -0.09 -0.10 0.03 -0.06 0.08 38 1 0.00 -0.00 -0.01 0.00 -0.01 -0.00 0.07 -0.03 0.01 39 1 -0.01 -0.04 -0.06 0.02 0.07 0.09 0.01 0.02 -0.09 40 1 0.01 0.06 0.08 -0.03 -0.09 -0.12 -0.08 0.07 0.02 41 6 0.01 0.01 -0.01 0.01 0.01 -0.01 0.06 0.05 -0.09 42 6 0.11 0.05 -0.11 0.08 0.04 -0.09 -0.07 -0.03 0.03 43 6 -0.11 -0.05 0.12 -0.08 -0.04 0.08 -0.03 -0.03 0.01 44 6 0.01 0.00 -0.01 0.00 0.00 -0.00 0.07 0.01 -0.08 45 6 0.11 0.05 -0.11 0.08 0.04 -0.08 -0.05 -0.02 0.05 46 6 -0.11 -0.05 0.12 -0.08 -0.03 0.09 -0.04 0.01 0.01 47 1 -0.25 -0.12 0.28 -0.19 -0.09 0.21 -0.09 -0.01 0.06 48 1 0.23 0.10 -0.24 0.16 0.07 -0.17 -0.10 -0.04 0.14 49 1 0.01 0.01 -0.02 0.01 0.00 -0.00 0.15 0.03 -0.15 50 1 -0.24 -0.11 0.25 -0.18 -0.08 0.18 -0.07 -0.06 0.05 51 1 0.24 0.11 -0.25 0.18 0.08 -0.19 -0.16 -0.07 0.09 25 26 27 A A A Frequencies -- 427.5512 447.0387 455.8588 Red. masses -- 3.0619 3.2750 5.0757 Frc consts -- 0.3298 0.3856 0.6214 IR Inten -- 0.5850 13.6615 8.6636 Atom AN X Y Z X Y Z X Y Z 1 15 0.01 0.00 -0.00 -0.04 0.03 0.08 -0.06 0.19 -0.09 2 6 0.00 0.00 0.00 0.06 -0.00 0.01 -0.13 0.05 -0.01 3 6 -0.00 -0.01 0.00 0.00 -0.11 -0.06 -0.04 -0.05 0.07 4 6 -0.02 -0.01 -0.02 -0.11 -0.09 -0.04 0.01 -0.05 -0.04 5 6 -0.01 -0.00 -0.00 -0.08 -0.02 0.01 0.06 -0.02 -0.02 6 6 0.00 -0.00 0.00 0.03 -0.02 0.01 0.11 -0.01 -0.03 7 6 0.00 -0.01 0.01 0.08 -0.03 0.09 0.11 -0.03 0.02 8 1 0.01 0.00 0.01 0.11 0.29 0.08 0.18 0.01 0.01 9 1 0.01 -0.01 0.02 0.19 -0.16 0.38 0.18 -0.08 0.09 10 1 0.01 0.01 -0.00 0.09 0.01 -0.06 0.13 0.02 -0.02 11 1 -0.00 -0.00 0.00 -0.05 -0.02 0.01 0.13 -0.02 -0.02 12 1 -0.02 0.00 0.02 -0.13 0.03 0.05 0.01 0.01 0.04 13 1 0.01 -0.00 0.00 -0.04 -0.01 0.02 0.11 0.01 -0.00 14 1 -0.03 -0.02 -0.04 -0.19 -0.18 -0.14 -0.01 -0.11 -0.12 15 1 -0.02 0.03 -0.03 -0.16 0.02 -0.07 0.04 0.07 -0.07 16 8 -0.00 0.01 -0.00 0.03 0.23 -0.10 -0.07 0.06 0.07 17 1 0.03 0.02 -0.01 0.23 0.21 -0.23 -0.08 -0.05 0.15 18 1 -0.01 0.02 0.01 -0.02 0.21 0.30 -0.29 -0.01 -0.19 19 6 0.01 -0.00 0.01 0.01 -0.03 0.04 -0.12 0.06 -0.17 20 6 -0.04 0.03 -0.06 -0.01 -0.02 -0.02 0.00 -0.04 0.02 21 6 0.03 -0.03 0.05 -0.01 -0.00 -0.02 0.05 -0.04 0.09 22 6 -0.01 -0.00 0.00 0.04 -0.01 0.01 -0.07 0.07 -0.12 23 6 -0.04 0.02 -0.05 0.01 0.01 -0.03 0.06 -0.03 0.06 24 6 0.04 -0.03 0.07 0.01 -0.00 -0.02 0.03 -0.05 0.04 25 1 0.08 -0.06 0.13 0.00 -0.00 -0.06 0.12 -0.12 0.15 26 1 -0.08 0.06 -0.12 -0.01 0.02 -0.06 0.14 -0.08 0.16 27 1 -0.01 -0.00 -0.00 0.06 -0.02 0.04 -0.14 0.14 -0.23 28 1 0.07 -0.06 0.11 -0.04 0.02 -0.03 0.11 -0.08 0.22 29 1 -0.09 0.07 -0.13 -0.02 -0.00 -0.04 0.05 -0.08 0.11 30 6 -0.01 -0.00 -0.01 0.04 0.04 0.06 0.02 0.06 0.00 31 6 -0.05 -0.13 -0.16 0.03 -0.02 -0.00 -0.02 -0.03 0.03 32 6 0.04 0.12 0.14 0.01 -0.04 -0.03 -0.04 -0.06 0.03 33 6 0.01 -0.00 -0.00 0.01 0.04 0.04 -0.00 -0.07 0.09 34 6 -0.03 -0.12 -0.14 0.00 -0.01 -0.03 0.03 -0.05 0.02 35 6 0.04 0.13 0.16 0.02 -0.01 -0.04 0.05 -0.04 0.00 36 1 0.08 0.26 0.33 0.01 -0.04 -0.09 0.01 -0.10 0.01 37 1 -0.07 -0.26 -0.30 -0.01 -0.03 -0.07 -0.01 -0.02 -0.03 38 1 0.01 -0.00 -0.00 0.01 0.08 0.09 -0.00 -0.05 0.11 39 1 0.09 0.25 0.29 -0.01 -0.10 -0.07 -0.03 -0.07 -0.02 40 1 -0.10 -0.28 -0.34 0.02 -0.05 -0.03 0.01 -0.10 0.04 41 6 0.00 0.00 -0.00 -0.03 -0.00 0.04 0.09 0.01 -0.02 42 6 -0.01 -0.00 0.01 0.01 -0.01 -0.02 0.04 -0.04 0.04 43 6 0.00 0.00 -0.00 0.00 -0.02 -0.02 -0.01 -0.02 0.03 44 6 0.00 0.00 -0.00 -0.03 -0.04 -0.00 0.01 -0.01 -0.07 45 6 -0.01 -0.00 0.01 -0.00 0.00 -0.03 -0.04 -0.04 -0.01 46 6 0.00 0.00 -0.00 -0.02 -0.00 -0.01 0.01 -0.05 0.01 47 1 0.01 0.00 -0.01 0.00 -0.01 -0.03 -0.02 -0.13 0.04 48 1 -0.02 -0.00 0.01 0.03 0.02 -0.05 -0.09 -0.06 0.01 49 1 0.01 0.00 -0.01 -0.04 -0.05 0.01 0.02 0.02 -0.11 50 1 0.01 0.01 -0.01 0.02 -0.00 -0.03 -0.06 0.02 0.09 51 1 -0.02 -0.01 0.02 0.02 -0.01 -0.06 0.01 -0.06 0.08 28 29 30 A A A Frequencies -- 462.3405 499.4961 508.2587 Red. masses -- 3.9485 3.8752 4.1285 Frc consts -- 0.4973 0.5697 0.6284 IR Inten -- 12.0262 92.2719 37.5303 Atom AN X Y Z X Y Z X Y Z 1 15 0.04 0.12 0.05 -0.10 0.03 0.04 0.03 0.18 0.02 2 6 0.08 0.02 -0.03 -0.02 0.02 -0.07 0.08 0.05 0.01 3 6 0.02 0.03 -0.08 0.06 0.01 0.07 0.02 -0.02 -0.03 4 6 0.01 0.01 0.04 0.01 0.09 -0.02 -0.03 -0.02 -0.00 5 6 -0.02 0.02 0.01 -0.02 0.01 -0.01 -0.04 0.01 0.01 6 6 -0.07 0.01 0.01 -0.03 0.00 -0.00 -0.03 -0.00 0.01 7 6 -0.07 0.03 -0.02 -0.02 -0.09 -0.01 -0.01 -0.01 0.01 8 1 -0.12 0.02 -0.01 -0.03 -0.45 0.00 -0.03 0.02 0.01 9 1 -0.11 0.06 -0.06 -0.09 0.03 -0.34 -0.01 -0.02 0.03 10 1 -0.08 -0.01 0.01 -0.00 0.01 -0.04 -0.01 0.00 -0.02 11 1 -0.08 0.03 0.01 -0.04 0.04 -0.01 -0.05 0.01 0.00 12 1 0.01 0.00 -0.02 0.01 -0.01 -0.04 -0.04 0.01 0.01 13 1 -0.07 0.01 0.01 -0.03 -0.02 -0.02 -0.04 0.00 0.01 14 1 0.05 0.12 0.19 -0.05 -0.07 -0.23 -0.05 -0.01 0.03 15 1 -0.02 -0.18 0.09 0.03 0.35 -0.08 -0.06 -0.05 0.01 16 8 0.01 -0.15 -0.05 0.28 -0.05 0.04 -0.01 -0.03 -0.01 17 1 0.10 -0.15 0.21 -0.10 -0.01 -0.05 0.18 -0.16 0.33 18 1 0.09 -0.13 -0.27 -0.06 0.01 -0.10 0.00 -0.13 -0.32 19 6 0.02 -0.05 0.05 -0.05 0.01 -0.03 0.05 -0.08 0.09 20 6 -0.02 -0.02 -0.01 -0.01 -0.03 -0.01 -0.02 -0.05 0.01 21 6 -0.03 0.01 -0.02 0.02 -0.03 0.02 -0.05 0.02 -0.05 22 6 0.03 -0.01 0.04 0.01 0.01 -0.05 0.05 -0.02 0.07 23 6 -0.00 0.01 -0.03 0.03 -0.00 0.00 -0.01 0.02 -0.05 24 6 -0.01 -0.02 -0.03 0.02 -0.01 0.00 -0.01 -0.03 -0.04 25 1 -0.02 -0.01 -0.07 0.06 -0.04 0.02 -0.04 -0.01 -0.12 26 1 -0.01 0.03 -0.07 0.05 -0.02 0.04 -0.03 0.06 -0.13 27 1 0.05 -0.02 0.08 0.00 0.03 -0.07 0.09 -0.03 0.13 28 1 -0.07 0.04 -0.04 0.03 -0.03 0.07 -0.13 0.09 -0.12 29 1 -0.05 -0.01 -0.03 0.01 -0.03 0.01 -0.07 -0.03 -0.04 30 6 0.04 0.17 0.18 0.03 0.04 0.03 -0.04 -0.10 -0.21 31 6 -0.03 -0.03 -0.04 0.01 0.00 -0.01 -0.03 -0.01 0.02 32 6 -0.03 -0.06 -0.08 -0.01 -0.00 -0.02 -0.00 0.04 0.10 33 6 0.03 0.09 0.14 -0.01 0.03 0.02 -0.03 -0.14 -0.06 34 6 -0.02 -0.08 -0.08 -0.01 -0.00 -0.02 0.05 0.04 0.09 35 6 -0.01 -0.03 -0.03 0.02 0.01 0.00 0.04 -0.01 0.00 36 1 -0.06 -0.14 -0.13 0.00 -0.03 -0.01 0.06 0.06 0.15 37 1 -0.06 -0.19 -0.23 -0.03 -0.02 -0.06 0.07 0.20 0.22 38 1 0.07 0.19 0.26 -0.00 0.04 0.03 -0.05 -0.20 -0.14 39 1 -0.06 -0.17 -0.23 -0.03 -0.04 -0.04 0.05 0.19 0.23 40 1 -0.05 -0.15 -0.16 0.01 -0.03 -0.04 0.03 0.05 0.16 41 6 0.06 0.04 -0.01 -0.13 -0.05 0.14 -0.03 0.02 0.09 42 6 0.02 -0.04 0.03 -0.00 -0.01 -0.01 0.02 -0.04 0.01 43 6 -0.00 -0.04 0.02 0.05 0.01 -0.07 0.04 -0.03 -0.03 44 6 0.01 -0.04 -0.07 -0.09 -0.05 0.07 -0.05 -0.07 -0.01 45 6 -0.04 -0.03 -0.01 0.04 0.03 -0.06 -0.01 0.01 -0.05 46 6 -0.02 -0.02 -0.02 -0.01 0.01 -0.00 -0.03 0.01 -0.03 47 1 -0.04 -0.09 -0.00 0.08 0.06 -0.11 0.02 -0.02 -0.09 48 1 -0.06 -0.04 0.04 0.16 0.08 -0.17 0.06 0.04 -0.07 49 1 0.02 -0.02 -0.10 -0.13 -0.08 0.13 -0.07 -0.08 0.01 50 1 -0.04 -0.01 0.06 0.15 0.06 -0.18 0.08 0.04 -0.07 51 1 -0.03 -0.07 0.04 0.07 0.02 -0.12 0.03 -0.04 -0.07 31 32 33 A A A Frequencies -- 531.8183 545.1001 632.2829 Red. masses -- 5.2719 3.7857 6.2979 Frc consts -- 0.8785 0.6628 1.4834 IR Inten -- 186.8917 28.0919 0.6346 Atom AN X Y Z X Y Z X Y Z 1 15 0.21 -0.00 -0.08 0.03 -0.00 0.09 -0.01 -0.01 -0.03 2 6 -0.01 -0.00 0.02 0.21 -0.02 0.09 0.06 -0.01 0.04 3 6 -0.02 0.00 0.02 0.06 -0.01 -0.09 0.01 0.00 0.00 4 6 -0.00 -0.03 0.01 -0.03 0.01 0.01 -0.00 0.01 0.01 5 6 0.01 -0.01 0.00 -0.06 0.02 0.02 -0.01 0.00 0.01 6 6 0.01 -0.00 -0.00 -0.08 0.00 0.03 -0.01 -0.00 0.01 7 6 0.01 0.04 -0.00 -0.06 0.01 0.00 -0.00 -0.00 -0.00 8 1 0.02 0.17 -0.01 -0.12 0.06 0.01 -0.02 -0.02 -0.00 9 1 0.02 -0.00 0.13 -0.09 0.02 0.02 -0.01 0.00 -0.01 10 1 -0.01 -0.00 0.03 -0.06 -0.02 -0.01 -0.01 -0.01 -0.01 11 1 0.04 -0.02 0.00 -0.13 0.03 0.02 -0.02 0.01 0.00 12 1 -0.01 -0.00 0.02 -0.04 0.02 -0.01 0.00 0.00 -0.02 13 1 0.02 0.01 0.01 -0.09 -0.01 0.01 -0.03 -0.01 0.00 14 1 0.01 0.02 0.08 -0.05 0.04 0.06 -0.00 0.00 -0.00 15 1 -0.01 -0.12 0.03 -0.09 -0.08 0.03 -0.01 0.01 0.01 16 8 -0.14 0.03 -0.02 0.05 -0.02 -0.06 -0.01 -0.01 0.01 17 1 -0.00 -0.01 0.04 0.34 -0.00 0.10 0.09 -0.00 0.05 18 1 -0.03 -0.03 -0.03 0.32 -0.02 0.15 0.10 -0.01 0.06 19 6 0.02 0.02 -0.11 -0.12 0.09 -0.20 0.01 -0.01 -0.01 20 6 -0.01 0.04 0.01 -0.03 0.01 -0.03 0.02 -0.00 -0.01 21 6 0.01 0.01 0.05 0.05 -0.04 0.10 0.02 0.02 -0.00 22 6 -0.08 0.03 -0.00 -0.09 0.07 -0.12 -0.01 0.01 0.02 23 6 0.00 -0.05 0.02 0.05 -0.05 0.09 -0.01 0.01 0.01 24 6 -0.02 -0.05 -0.02 -0.02 -0.01 -0.03 -0.02 -0.02 0.00 25 1 -0.01 -0.05 0.06 0.07 -0.08 0.12 -0.02 -0.01 0.00 26 1 0.09 -0.06 0.06 0.20 -0.14 0.28 0.01 0.02 -0.00 27 1 -0.09 0.05 -0.02 -0.12 0.10 -0.16 -0.02 -0.02 0.01 28 1 0.07 -0.04 0.09 0.19 -0.14 0.31 0.02 0.02 -0.02 29 1 -0.05 -0.01 0.07 0.05 -0.06 0.12 -0.01 -0.01 -0.00 30 6 -0.03 0.06 0.07 -0.02 -0.06 -0.04 -0.03 0.02 0.01 31 6 -0.06 0.02 0.02 0.00 -0.00 -0.01 -0.05 -0.02 0.04 32 6 -0.01 -0.03 -0.03 0.01 0.03 0.02 0.04 -0.05 0.02 33 6 0.03 0.01 0.05 -0.01 -0.01 -0.04 0.03 -0.01 0.01 34 6 0.01 -0.05 -0.01 -0.01 0.02 0.03 0.05 0.03 -0.04 35 6 -0.05 -0.01 0.02 -0.03 -0.01 0.00 -0.03 0.04 -0.02 36 1 -0.07 -0.05 -0.02 -0.00 0.04 0.03 -0.06 0.01 -0.01 37 1 0.00 -0.12 -0.06 0.01 0.04 0.09 0.06 -0.00 -0.05 38 1 0.05 0.03 0.08 -0.00 -0.02 -0.06 -0.06 -0.00 0.01 39 1 0.00 -0.04 -0.13 0.02 0.07 0.08 0.05 -0.04 -0.03 40 1 -0.07 -0.01 -0.03 -0.00 0.05 0.01 -0.06 -0.02 0.01 41 6 -0.21 -0.07 0.20 0.03 0.04 -0.02 0.09 -0.10 0.05 42 6 -0.03 0.01 -0.00 0.00 0.00 -0.01 0.08 -0.28 -0.04 43 6 0.09 0.03 -0.09 -0.00 -0.02 0.01 -0.23 -0.05 -0.25 44 6 -0.11 -0.06 0.13 0.02 -0.02 -0.03 -0.10 0.10 -0.04 45 6 0.10 0.04 -0.09 -0.02 -0.00 0.01 -0.08 0.31 0.04 46 6 -0.05 0.02 0.01 -0.02 0.02 -0.02 0.22 0.05 0.23 47 1 0.09 0.10 -0.15 -0.04 -0.01 0.01 0.21 -0.10 0.21 48 1 0.30 0.14 -0.27 -0.04 -0.00 0.07 -0.20 0.23 -0.09 49 1 -0.16 -0.09 0.19 0.02 -0.02 -0.03 0.17 -0.14 0.16 50 1 0.28 0.09 -0.29 -0.04 -0.03 0.05 -0.25 0.09 -0.21 51 1 0.11 0.07 -0.18 -0.04 -0.02 -0.00 0.17 -0.21 0.10 34 35 36 A A A Frequencies -- 632.8249 635.1363 637.9488 Red. masses -- 6.2600 5.9824 2.7185 Frc consts -- 1.4770 1.4219 0.6519 IR Inten -- 1.5573 0.3342 1.1513 Atom AN X Y Z X Y Z X Y Z 1 15 0.01 -0.00 0.05 -0.02 0.01 -0.00 -0.00 0.00 -0.02 2 6 -0.08 0.00 -0.05 0.00 -0.00 -0.00 0.01 -0.04 0.02 3 6 -0.02 -0.00 -0.00 0.00 -0.02 0.01 0.00 -0.08 0.01 4 6 0.01 -0.01 -0.01 0.03 -0.02 -0.02 0.09 -0.09 -0.08 5 6 0.02 0.00 -0.01 0.04 0.04 -0.02 0.13 0.12 -0.08 6 6 0.01 0.01 -0.00 -0.03 0.05 0.03 -0.11 0.15 0.09 7 6 -0.00 0.00 0.00 -0.02 -0.04 0.04 -0.07 -0.09 0.12 8 1 -0.00 -0.01 0.00 -0.09 -0.13 0.05 -0.31 -0.31 0.15 9 1 0.01 0.00 -0.01 0.03 -0.02 -0.08 0.10 -0.08 -0.21 10 1 0.00 0.01 0.00 0.01 -0.01 -0.08 0.02 -0.01 -0.23 11 1 0.01 0.00 0.00 -0.15 0.08 0.01 -0.46 0.23 0.05 12 1 0.01 0.00 0.01 0.03 0.04 -0.01 0.05 0.13 0.02 13 1 0.04 0.01 -0.01 0.06 0.01 -0.03 0.27 0.04 -0.09 14 1 0.01 -0.00 0.02 -0.01 -0.01 0.03 -0.05 -0.03 0.13 15 1 0.03 -0.03 -0.00 0.07 -0.06 -0.01 0.23 -0.24 -0.06 16 8 0.02 -0.01 -0.01 -0.00 0.00 -0.00 -0.03 0.05 -0.01 17 1 -0.14 0.01 -0.08 0.02 -0.01 0.02 0.07 0.00 -0.03 18 1 -0.11 0.01 -0.05 -0.01 -0.01 -0.02 0.00 0.00 0.08 19 6 -0.05 -0.09 -0.03 -0.00 0.08 0.03 0.01 -0.01 -0.00 20 6 0.08 -0.17 -0.16 -0.08 0.12 0.11 0.02 -0.02 -0.01 21 6 0.21 0.13 -0.06 -0.17 -0.13 0.05 0.02 0.02 -0.01 22 6 0.04 0.10 0.01 -0.01 -0.08 -0.04 0.00 0.01 0.01 23 6 -0.09 0.19 0.16 0.09 -0.13 -0.11 -0.02 0.02 0.01 24 6 -0.19 -0.12 0.05 0.15 0.13 -0.04 -0.02 -0.02 0.01 25 1 -0.11 -0.20 -0.02 0.10 0.17 -0.00 -0.02 -0.02 -0.00 26 1 0.03 0.22 0.15 -0.02 -0.18 -0.06 -0.00 0.03 -0.01 27 1 -0.05 -0.20 -0.06 0.07 0.16 0.02 -0.01 -0.02 0.00 28 1 0.14 0.20 0.06 -0.12 -0.18 0.00 0.01 0.03 -0.02 29 1 -0.01 -0.22 -0.09 0.03 0.16 0.06 -0.01 -0.02 -0.01 30 6 -0.08 -0.03 0.03 -0.10 0.01 0.02 0.01 0.01 -0.01 31 6 -0.10 -0.10 0.10 -0.15 -0.11 0.14 0.01 0.02 -0.01 32 6 0.16 -0.13 0.07 0.17 -0.16 0.09 -0.04 0.02 -0.02 33 6 0.08 0.02 -0.05 0.10 -0.02 -0.02 -0.01 -0.01 0.02 34 6 0.11 0.11 -0.11 0.17 0.13 -0.14 -0.01 -0.02 0.01 35 6 -0.15 0.12 -0.07 -0.15 0.15 -0.09 0.03 -0.02 0.01 36 1 -0.18 0.10 -0.01 -0.21 0.07 -0.01 0.04 -0.01 0.02 37 1 0.18 0.02 -0.02 0.23 0.04 -0.09 -0.03 0.00 -0.00 38 1 -0.16 0.05 -0.00 -0.22 0.01 0.02 0.03 -0.01 0.02 39 1 0.20 -0.07 0.06 0.23 -0.09 0.01 -0.04 0.02 -0.02 40 1 -0.16 0.01 0.05 -0.21 -0.03 0.06 0.03 0.00 0.01 41 6 -0.01 0.04 0.01 -0.00 0.01 -0.01 -0.00 -0.01 -0.00 42 6 -0.00 0.03 0.01 -0.00 0.03 0.00 -0.00 0.00 -0.00 43 6 0.04 -0.01 0.04 0.02 0.00 0.03 -0.00 0.01 -0.00 44 6 0.01 -0.03 -0.01 0.01 -0.01 -0.00 0.00 0.01 0.01 45 6 -0.00 -0.03 -0.01 0.01 -0.04 -0.00 0.01 -0.00 0.00 46 6 -0.04 0.01 -0.04 -0.02 -0.01 -0.03 0.01 -0.01 0.00 47 1 -0.04 0.01 -0.04 -0.03 0.00 -0.02 0.00 -0.00 0.01 48 1 0.02 -0.01 0.03 0.01 -0.03 0.02 0.00 -0.01 -0.01 49 1 -0.02 -0.00 -0.04 -0.02 0.02 -0.02 -0.00 0.01 0.01 50 1 0.04 -0.00 0.04 0.02 -0.01 0.04 0.00 -0.00 -0.01 51 1 -0.03 0.01 -0.02 -0.01 0.02 -0.01 0.00 0.01 0.01 37 38 39 A A A Frequencies -- 646.5055 675.6693 689.2959 Red. masses -- 4.8790 6.6784 3.5896 Frc consts -- 1.2015 1.7964 1.0049 IR Inten -- 20.8025 28.4401 3.2185 Atom AN X Y Z X Y Z X Y Z 1 15 -0.09 0.00 -0.13 -0.10 0.02 0.03 0.00 0.05 -0.03 2 6 0.23 -0.01 0.14 -0.01 0.01 -0.00 0.06 0.12 -0.07 3 6 0.06 0.02 0.01 -0.01 0.00 -0.02 0.04 0.01 0.00 4 6 -0.02 0.07 0.04 0.00 0.01 0.00 -0.00 0.02 0.01 5 6 -0.08 -0.01 0.05 -0.00 -0.00 0.00 -0.04 0.00 0.03 6 6 -0.02 -0.04 0.01 0.01 -0.00 -0.00 0.01 -0.01 0.02 7 6 0.02 -0.03 0.01 0.01 -0.01 0.00 0.05 -0.09 0.06 8 1 0.02 -0.05 0.01 0.01 -0.03 0.00 -0.01 -0.17 0.06 9 1 -0.05 0.00 -0.01 0.01 -0.01 -0.02 0.06 -0.06 -0.06 10 1 0.02 -0.04 -0.05 0.01 -0.00 -0.01 0.12 -0.06 -0.18 11 1 -0.06 0.01 -0.01 -0.00 0.01 -0.01 -0.17 0.09 -0.03 12 1 0.01 0.01 -0.10 0.01 0.00 -0.01 0.02 0.07 -0.11 13 1 -0.21 -0.07 0.01 -0.02 -0.01 -0.00 -0.17 -0.07 -0.01 14 1 -0.01 0.00 -0.08 0.01 -0.00 -0.02 -0.01 -0.03 -0.07 15 1 -0.10 0.18 0.02 -0.00 0.03 -0.00 -0.07 0.08 0.00 16 8 -0.03 0.00 0.02 0.03 -0.00 0.01 -0.07 0.04 -0.00 17 1 0.38 -0.03 0.23 -0.00 -0.01 0.02 0.06 -0.17 0.33 18 1 0.36 -0.04 0.16 0.00 0.00 0.00 0.02 -0.13 -0.47 19 6 0.00 -0.02 -0.00 0.26 -0.02 -0.19 -0.01 0.00 0.00 20 6 0.04 -0.03 -0.01 0.14 0.21 0.06 -0.00 -0.01 0.00 21 6 0.03 0.05 -0.03 0.07 0.23 0.01 -0.01 -0.01 -0.01 22 6 0.01 0.00 0.04 -0.24 0.01 0.22 0.01 -0.00 -0.00 23 6 -0.04 0.04 0.01 -0.06 -0.22 -0.13 -0.00 0.01 -0.00 24 6 -0.03 -0.03 0.02 0.01 -0.24 -0.07 -0.00 0.01 0.00 25 1 -0.02 -0.03 0.00 -0.13 -0.11 0.13 0.03 -0.02 0.03 26 1 -0.04 0.07 -0.03 0.24 -0.08 -0.27 -0.00 -0.00 0.03 27 1 -0.01 -0.06 0.02 -0.21 0.01 0.26 0.03 -0.02 0.02 28 1 -0.01 0.07 -0.07 0.27 0.05 -0.23 -0.01 -0.01 0.02 29 1 0.00 -0.04 -0.01 -0.06 0.10 0.19 0.02 -0.01 0.01 30 6 -0.01 0.12 -0.06 -0.00 -0.03 0.02 0.01 -0.13 0.12 31 6 -0.10 0.02 0.04 0.02 -0.03 0.01 0.14 -0.05 -0.01 32 6 -0.06 -0.04 0.01 0.04 -0.02 0.02 0.13 -0.03 0.00 33 6 0.02 -0.08 0.10 0.00 0.02 -0.03 -0.01 0.13 -0.11 34 6 0.10 -0.00 -0.06 -0.01 0.02 -0.01 -0.14 -0.00 0.06 35 6 0.08 0.05 -0.02 -0.03 0.01 -0.01 -0.13 -0.03 0.04 36 1 -0.00 -0.07 0.03 -0.02 0.02 -0.00 -0.05 0.06 -0.09 37 1 0.03 0.03 -0.18 0.02 0.00 0.02 -0.05 -0.16 0.13 38 1 -0.04 -0.07 0.10 -0.04 0.03 -0.02 -0.00 0.10 -0.14 39 1 -0.01 -0.00 -0.13 0.03 -0.04 0.05 0.03 -0.17 0.12 40 1 -0.06 -0.07 0.06 -0.01 0.02 -0.02 0.07 0.03 -0.10 41 6 -0.06 -0.11 -0.09 0.00 0.02 0.01 -0.02 -0.07 -0.05 42 6 -0.09 0.08 -0.03 0.02 0.01 0.00 -0.06 0.02 -0.04 43 6 -0.02 0.07 -0.00 0.01 -0.01 0.03 -0.04 0.03 -0.04 44 6 0.04 0.10 0.10 0.01 -0.01 -0.02 0.02 0.07 0.06 45 6 0.09 -0.12 0.02 -0.02 -0.01 0.00 0.05 -0.05 0.01 46 6 0.03 -0.10 0.01 -0.01 0.01 -0.03 0.04 -0.06 0.02 47 1 0.03 0.06 0.03 -0.01 0.01 -0.03 0.02 0.01 0.05 48 1 0.04 -0.16 -0.10 -0.02 -0.01 0.04 -0.01 -0.10 -0.06 49 1 -0.01 0.15 0.06 -0.00 0.01 -0.04 0.00 0.07 0.07 50 1 0.03 -0.07 -0.07 -0.01 0.00 0.05 -0.04 -0.07 -0.07 51 1 -0.02 0.13 0.03 0.01 0.01 -0.03 -0.03 0.05 0.03 40 41 42 A A A Frequencies -- 704.1098 707.5578 710.6434 Red. masses -- 2.0303 2.6436 2.5587 Frc consts -- 0.5930 0.7798 0.7613 IR Inten -- 29.3710 9.9894 14.7489 Atom AN X Y Z X Y Z X Y Z 1 15 -0.01 -0.00 -0.00 0.02 0.04 0.05 0.01 -0.00 0.02 2 6 0.00 -0.01 0.01 -0.05 0.03 0.06 -0.01 -0.01 -0.01 3 6 -0.00 -0.00 -0.00 -0.05 -0.01 -0.00 0.00 -0.00 0.00 4 6 0.00 0.00 0.00 -0.04 -0.12 -0.06 0.01 0.01 0.01 5 6 0.00 -0.00 0.00 0.02 0.00 -0.06 0.01 0.00 0.00 6 6 -0.00 -0.00 -0.00 -0.00 0.02 -0.04 -0.00 0.00 0.00 7 6 -0.00 0.01 -0.00 -0.06 0.08 -0.04 0.00 -0.00 0.00 8 1 -0.00 0.01 -0.00 0.03 0.18 -0.06 -0.01 -0.01 0.00 9 1 0.00 0.01 -0.00 -0.06 0.05 0.09 0.01 -0.01 -0.01 10 1 -0.00 -0.00 0.00 -0.12 0.17 0.25 0.01 -0.02 -0.02 11 1 0.00 -0.00 0.00 0.26 -0.16 0.05 -0.02 0.02 -0.00 12 1 0.00 -0.00 -0.00 -0.17 -0.11 0.31 0.03 0.01 -0.04 13 1 -0.00 -0.00 -0.00 0.38 0.19 0.04 -0.04 -0.01 -0.01 14 1 0.00 0.00 -0.00 -0.10 -0.01 0.18 0.01 -0.01 -0.02 15 1 0.00 0.00 0.00 0.10 -0.32 -0.02 -0.00 0.03 0.01 16 8 0.00 -0.00 0.00 0.12 -0.00 0.02 -0.01 0.00 -0.01 17 1 0.01 0.02 -0.03 -0.05 -0.04 0.15 -0.03 0.01 -0.05 18 1 0.01 0.01 0.05 -0.10 -0.03 -0.07 -0.02 0.01 0.01 19 6 -0.00 0.00 -0.01 0.01 -0.00 0.00 0.02 -0.01 0.02 20 6 0.01 0.00 0.01 -0.00 0.01 -0.00 -0.01 0.01 -0.02 21 6 -0.00 0.01 -0.01 -0.00 0.00 0.01 0.02 -0.01 0.03 22 6 0.00 -0.00 0.01 -0.01 0.00 -0.00 -0.02 0.01 -0.01 23 6 -0.01 0.00 -0.01 0.01 -0.01 -0.01 0.02 -0.02 0.03 24 6 0.01 -0.00 0.01 -0.00 -0.00 -0.01 -0.01 0.00 -0.02 25 1 0.01 -0.01 0.02 0.01 -0.01 0.02 -0.06 0.04 -0.08 26 1 -0.00 0.00 -0.01 0.04 -0.02 0.02 -0.01 0.01 -0.03 27 1 0.01 -0.01 0.02 0.01 0.00 0.03 -0.07 0.05 -0.09 28 1 0.00 0.00 -0.01 0.02 -0.02 0.03 -0.00 0.01 -0.02 29 1 0.02 -0.01 0.02 0.01 -0.00 0.02 -0.06 0.04 -0.08 30 6 0.00 0.01 0.01 -0.00 -0.00 -0.00 0.03 0.12 0.11 31 6 0.00 -0.01 -0.01 -0.01 -0.01 -0.00 -0.04 -0.07 -0.10 32 6 0.01 0.01 0.01 0.00 -0.00 -0.00 0.01 0.12 0.13 33 6 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.02 -0.08 -0.07 34 6 0.00 0.01 0.01 -0.00 0.00 -0.00 0.06 0.11 0.12 35 6 -0.00 -0.01 -0.01 -0.01 -0.00 -0.01 -0.01 -0.08 -0.11 36 1 -0.01 -0.02 -0.02 0.00 0.03 0.04 -0.10 -0.30 -0.35 37 1 0.00 0.00 0.00 0.02 0.04 0.05 -0.01 -0.02 -0.08 38 1 -0.01 -0.02 -0.03 0.01 0.03 0.04 -0.10 -0.36 -0.41 39 1 0.00 -0.00 0.01 0.02 0.04 0.05 -0.03 -0.03 -0.10 40 1 -0.01 -0.02 -0.03 -0.00 0.03 0.03 -0.10 -0.33 -0.37 41 6 0.09 0.05 -0.09 -0.02 -0.08 -0.07 -0.01 -0.02 -0.01 42 6 -0.05 -0.03 0.07 -0.08 0.03 -0.06 -0.01 0.01 -0.01 43 6 0.12 0.04 -0.09 -0.07 0.03 -0.07 -0.02 0.00 -0.01 44 6 -0.06 -0.04 0.06 0.02 0.09 0.07 0.01 0.02 0.01 45 6 0.10 0.05 -0.11 0.07 -0.07 0.02 0.01 -0.02 0.01 46 6 -0.06 -0.02 0.06 0.05 -0.08 0.03 0.01 -0.01 0.00 47 1 -0.34 -0.18 0.37 0.04 0.02 0.06 0.03 0.01 -0.01 48 1 -0.10 -0.04 0.12 -0.01 -0.13 -0.08 0.00 -0.02 -0.02 49 1 -0.38 -0.17 0.37 0.02 0.08 0.08 0.03 0.03 -0.01 50 1 -0.09 -0.03 0.12 -0.06 -0.11 -0.11 -0.00 -0.02 -0.03 51 1 -0.33 -0.16 0.35 -0.05 0.06 0.03 0.01 0.02 -0.02 43 44 45 A A A Frequencies -- 720.3890 728.5780 756.9272 Red. masses -- 2.1981 2.3153 1.7032 Frc consts -- 0.6721 0.7241 0.5749 IR Inten -- 5.6354 100.1863 40.9917 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 -0.00 -0.04 0.05 -0.02 0.11 -0.02 -0.05 -0.02 2 6 0.02 -0.02 0.05 -0.07 0.03 -0.12 0.04 0.09 -0.02 3 6 -0.01 -0.01 0.00 0.01 0.01 -0.02 0.01 0.04 0.01 4 6 -0.00 -0.02 -0.01 0.01 0.04 0.02 -0.04 -0.05 -0.03 5 6 0.01 0.00 -0.01 -0.00 -0.00 0.03 -0.04 -0.01 -0.02 6 6 -0.01 0.01 -0.01 0.02 -0.01 0.02 0.02 -0.01 -0.01 7 6 -0.02 0.02 -0.01 0.03 -0.04 0.03 0.02 -0.02 0.03 8 1 0.00 0.05 -0.02 -0.02 -0.10 0.03 0.02 -0.09 0.03 9 1 -0.03 0.02 0.03 0.06 -0.04 -0.05 -0.02 0.01 -0.03 10 1 -0.04 0.04 0.07 0.08 -0.10 -0.15 0.05 0.08 0.01 11 1 0.06 -0.04 0.01 -0.13 0.09 -0.03 0.04 -0.07 0.02 12 1 -0.02 -0.03 0.06 0.08 0.07 -0.15 -0.15 -0.04 0.18 13 1 0.07 0.04 0.01 -0.18 -0.10 -0.02 0.16 0.08 0.03 14 1 -0.02 -0.00 0.03 0.06 0.00 -0.08 -0.08 0.02 0.11 15 1 0.03 -0.05 -0.00 -0.06 0.11 0.01 0.04 -0.19 -0.00 16 8 0.03 -0.00 0.01 -0.05 0.01 -0.03 0.01 0.03 0.03 17 1 0.08 0.03 0.00 -0.16 -0.02 -0.08 -0.04 -0.12 0.25 18 1 0.03 0.02 0.11 -0.11 -0.00 -0.19 0.10 -0.10 -0.29 19 6 -0.08 0.05 -0.09 -0.00 0.01 -0.02 0.03 -0.02 0.04 20 6 0.03 -0.05 0.07 -0.00 0.01 -0.00 -0.01 0.02 -0.03 21 6 -0.08 0.04 -0.11 -0.03 0.02 -0.04 0.01 0.00 0.00 22 6 0.06 -0.03 0.05 -0.01 0.01 -0.01 -0.02 0.01 -0.03 23 6 -0.07 0.08 -0.10 -0.02 0.01 -0.04 -0.00 -0.00 0.01 24 6 0.05 -0.02 0.08 0.00 -0.01 -0.01 -0.02 0.02 -0.03 25 1 0.24 -0.17 0.35 0.13 -0.11 0.21 0.02 -0.02 0.04 26 1 0.05 -0.05 0.14 0.16 -0.12 0.22 0.09 -0.07 0.14 27 1 0.28 -0.20 0.39 0.19 -0.14 0.30 0.07 -0.07 0.11 28 1 0.05 -0.06 0.14 0.16 -0.12 0.24 0.10 -0.07 0.13 29 1 0.24 -0.18 0.35 0.15 -0.10 0.22 0.03 -0.01 0.04 30 6 0.01 0.01 0.04 -0.00 0.04 -0.04 -0.01 -0.02 -0.05 31 6 0.01 -0.02 -0.02 -0.06 0.02 -0.01 -0.00 0.03 0.03 32 6 0.03 0.02 0.03 -0.07 0.02 -0.01 -0.01 0.01 0.01 33 6 -0.00 0.01 -0.03 -0.00 -0.06 0.04 0.01 0.02 0.05 34 6 -0.01 0.02 0.04 0.06 -0.00 -0.03 0.02 0.01 -0.00 35 6 -0.03 -0.02 -0.01 0.06 0.01 -0.02 0.02 0.02 0.02 36 1 -0.04 -0.06 -0.09 0.05 0.02 0.06 -0.02 -0.07 -0.09 37 1 -0.02 -0.06 -0.01 0.03 0.13 0.01 -0.06 -0.18 -0.27 38 1 -0.03 -0.07 -0.13 0.03 0.01 0.13 -0.06 -0.19 -0.22 39 1 -0.00 -0.05 -0.02 -0.00 0.15 0.02 -0.07 -0.20 -0.29 40 1 -0.02 -0.07 -0.10 -0.01 0.04 0.09 -0.04 -0.10 -0.11 41 6 0.00 0.02 0.02 -0.02 -0.04 -0.02 -0.03 0.00 0.05 42 6 0.02 -0.01 0.01 -0.03 0.01 -0.05 0.04 0.01 -0.01 43 6 0.01 -0.01 0.03 -0.05 0.01 -0.04 0.02 -0.01 0.02 44 6 -0.01 -0.02 -0.02 0.03 0.05 0.02 0.02 -0.01 -0.05 45 6 -0.02 0.01 0.00 0.03 -0.03 0.01 -0.02 0.03 -0.01 46 6 -0.01 0.02 -0.00 0.04 -0.03 -0.00 0.00 0.04 -0.03 47 1 0.04 0.02 -0.07 -0.03 -0.02 0.08 -0.07 -0.02 0.04 48 1 0.05 0.05 -0.03 -0.10 -0.10 0.06 -0.13 -0.01 0.18 49 1 0.05 0.01 -0.08 -0.05 -0.00 0.12 -0.12 -0.08 0.10 50 1 0.06 0.05 -0.02 -0.12 -0.10 0.02 -0.12 -0.03 0.17 51 1 0.06 0.01 -0.06 -0.06 0.01 0.05 -0.04 -0.04 0.04 46 47 48 A A A Frequencies -- 763.0453 772.5743 776.0209 Red. masses -- 1.8132 2.1330 1.7566 Frc consts -- 0.6220 0.7501 0.6233 IR Inten -- 3.8417 4.0619 3.7942 Atom AN X Y Z X Y Z X Y Z 1 15 -0.02 -0.02 -0.00 -0.02 0.03 -0.07 -0.01 -0.05 -0.02 2 6 0.01 0.03 -0.02 0.01 -0.06 0.04 0.04 0.07 -0.03 3 6 0.00 0.02 -0.00 -0.01 -0.03 0.02 0.02 0.05 0.01 4 6 -0.01 -0.01 -0.01 0.02 0.02 0.02 -0.04 -0.02 -0.03 5 6 -0.01 -0.00 -0.00 0.03 0.01 -0.00 -0.05 -0.01 -0.02 6 6 0.01 -0.00 0.00 -0.02 0.01 -0.01 0.02 -0.02 -0.00 7 6 0.01 -0.01 0.01 -0.02 0.02 -0.02 0.03 -0.02 0.04 8 1 0.00 -0.04 0.01 0.02 0.08 -0.03 0.01 -0.14 0.04 9 1 0.00 0.00 -0.02 -0.01 -0.01 0.05 -0.02 0.03 -0.07 10 1 0.03 0.01 -0.02 -0.07 0.02 0.07 0.08 0.06 -0.03 11 1 -0.00 -0.01 0.00 0.05 -0.02 0.01 -0.01 -0.06 0.02 12 1 -0.04 -0.00 0.04 0.06 -0.02 -0.04 -0.15 -0.04 0.16 13 1 0.04 0.01 0.01 -0.01 0.01 -0.01 0.14 0.06 0.03 14 1 -0.02 0.01 0.03 0.01 -0.03 -0.05 -0.06 0.06 0.13 15 1 0.01 -0.06 -0.00 0.02 0.11 -0.00 0.04 -0.18 0.00 16 8 -0.01 0.01 0.02 0.00 -0.02 0.00 -0.01 0.02 0.02 17 1 -0.02 -0.04 0.06 0.11 0.06 -0.10 -0.05 -0.08 0.15 18 1 0.04 -0.03 -0.09 -0.03 0.06 0.20 0.15 -0.08 -0.18 19 6 0.05 -0.04 0.07 0.08 -0.07 0.13 -0.02 0.01 -0.03 20 6 -0.02 0.03 -0.04 -0.04 0.03 -0.06 0.01 -0.00 0.01 21 6 0.01 0.01 0.00 0.01 -0.00 0.01 0.00 -0.00 -0.00 22 6 -0.04 0.02 -0.04 -0.05 0.04 -0.07 0.01 -0.01 0.01 23 6 0.00 -0.01 0.01 0.01 -0.01 0.01 -0.00 0.01 0.01 24 6 -0.02 0.02 -0.04 -0.04 0.03 -0.07 0.01 0.00 0.01 25 1 0.03 -0.01 0.05 0.04 -0.03 0.05 -0.00 0.01 -0.01 26 1 0.13 -0.11 0.21 0.22 -0.17 0.33 -0.06 0.04 -0.07 27 1 0.10 -0.09 0.18 0.19 -0.14 0.29 -0.05 0.03 -0.08 28 1 0.15 -0.10 0.20 0.21 -0.16 0.32 -0.05 0.04 -0.08 29 1 0.04 -0.01 0.05 0.03 -0.03 0.05 -0.01 0.01 -0.02 30 6 0.00 0.01 0.00 0.01 0.02 0.06 0.03 0.09 0.09 31 6 -0.00 -0.00 -0.00 0.02 -0.03 -0.02 -0.03 -0.03 -0.05 32 6 -0.01 0.00 -0.00 0.03 -0.02 -0.00 -0.02 0.00 -0.01 33 6 -0.00 -0.01 0.00 -0.01 -0.00 -0.05 -0.02 -0.07 -0.06 34 6 0.01 0.00 -0.01 -0.03 -0.01 0.01 0.02 -0.00 -0.01 35 6 0.01 0.00 -0.01 -0.02 -0.02 -0.01 -0.00 -0.03 -0.05 36 1 0.01 0.00 0.01 0.00 0.03 0.03 0.03 0.05 0.07 37 1 0.01 0.04 0.01 0.04 0.10 0.19 0.10 0.29 0.32 38 1 -0.00 0.01 0.03 0.04 0.15 0.13 0.08 0.24 0.33 39 1 0.00 0.03 0.02 0.05 0.10 0.21 0.08 0.32 0.35 40 1 0.00 0.00 0.01 0.03 0.05 0.05 0.02 0.09 0.11 41 6 0.10 0.05 -0.10 -0.05 -0.02 0.06 -0.01 0.00 0.02 42 6 -0.04 -0.03 0.07 0.03 0.01 -0.02 0.02 -0.00 0.01 43 6 0.02 -0.00 0.01 0.01 0.00 0.01 0.02 -0.01 0.02 44 6 -0.07 -0.04 0.06 0.03 0.01 -0.03 0.00 -0.01 -0.02 45 6 -0.01 0.01 -0.01 -0.00 -0.00 -0.00 -0.02 0.02 -0.00 46 6 -0.06 -0.02 0.06 0.02 0.01 -0.03 -0.01 0.02 -0.01 47 1 0.09 0.04 -0.11 -0.03 -0.02 0.03 -0.02 -0.00 0.01 48 1 0.32 0.16 -0.34 -0.14 -0.06 0.15 -0.03 0.02 0.07 49 1 0.27 0.11 -0.30 -0.14 -0.05 0.12 -0.04 -0.04 0.02 50 1 0.33 0.16 -0.31 -0.14 -0.05 0.16 -0.02 0.01 0.07 51 1 0.10 0.03 -0.09 -0.03 -0.02 0.04 0.01 -0.01 0.01 49 50 51 A A A Frequencies -- 815.5975 823.3644 856.3152 Red. masses -- 1.9833 1.7325 1.2591 Frc consts -- 0.7773 0.6920 0.5440 IR Inten -- 14.5046 11.4827 0.8027 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 -0.01 -0.02 0.01 0.05 0.00 -0.00 0.00 -0.00 2 6 -0.06 0.05 0.13 -0.03 -0.09 0.02 0.01 -0.00 -0.01 3 6 -0.06 0.04 -0.03 -0.00 0.07 -0.01 0.00 -0.00 0.00 4 6 -0.05 -0.12 -0.04 -0.06 0.09 -0.04 0.00 -0.01 0.00 5 6 0.02 -0.06 0.06 -0.06 -0.06 -0.03 -0.00 -0.00 0.00 6 6 0.08 0.02 0.04 0.05 -0.06 0.03 -0.00 0.00 -0.00 7 6 0.02 0.12 -0.04 0.09 0.02 0.05 -0.00 0.01 -0.00 8 1 -0.14 -0.03 -0.02 -0.08 -0.31 0.07 0.00 0.01 -0.00 9 1 0.06 0.15 -0.23 0.01 0.15 -0.30 0.01 0.00 -0.01 10 1 0.11 -0.34 -0.28 0.19 -0.04 -0.17 -0.01 0.01 0.01 11 1 -0.30 0.29 -0.08 -0.18 -0.06 0.03 0.00 -0.00 0.00 12 1 0.04 0.28 -0.23 -0.19 -0.10 0.19 0.00 -0.01 -0.00 13 1 -0.28 -0.28 -0.05 0.23 -0.03 0.02 -0.00 0.00 0.00 14 1 0.08 -0.09 -0.08 0.05 0.33 0.28 -0.00 -0.02 -0.01 15 1 -0.16 -0.14 -0.03 0.11 -0.26 0.04 -0.00 0.01 -0.00 16 8 0.08 -0.00 -0.02 -0.01 -0.02 -0.03 0.00 0.00 0.01 17 1 -0.09 -0.03 0.22 -0.05 0.12 -0.27 0.01 -0.00 -0.01 18 1 -0.01 -0.04 0.01 0.01 0.08 0.31 0.00 0.00 -0.00 19 6 0.01 -0.01 0.01 0.01 -0.00 0.01 0.00 0.00 0.00 20 6 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 21 6 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 22 6 -0.00 0.00 -0.01 -0.00 0.01 -0.01 0.00 -0.00 -0.00 23 6 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 24 6 -0.00 0.01 -0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 25 1 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 -0.01 0.01 26 1 0.00 -0.01 0.02 0.02 -0.01 0.01 0.01 -0.01 0.02 27 1 0.01 -0.01 0.01 0.03 -0.01 0.04 0.00 -0.00 0.00 28 1 0.01 -0.01 0.01 0.01 -0.01 0.04 -0.01 0.01 -0.01 29 1 -0.00 0.00 -0.01 -0.00 -0.01 0.00 -0.01 0.01 -0.01 30 6 0.00 0.01 0.01 -0.01 -0.02 -0.02 0.00 -0.00 0.00 31 6 -0.00 -0.00 -0.00 0.01 -0.00 0.01 -0.00 -0.00 0.00 32 6 -0.00 0.00 -0.00 0.02 -0.00 0.01 0.00 -0.00 -0.00 33 6 0.00 -0.00 -0.00 0.00 0.02 -0.00 -0.00 0.00 -0.00 34 6 -0.00 -0.00 0.00 -0.02 -0.00 0.01 -0.00 0.00 0.00 35 6 -0.00 -0.00 -0.00 -0.01 -0.00 0.01 0.00 0.00 0.00 36 1 0.00 0.00 -0.00 -0.01 0.01 0.01 -0.00 -0.00 0.00 37 1 0.00 0.01 0.02 -0.01 -0.05 -0.01 -0.00 -0.00 -0.00 38 1 0.01 0.01 0.01 -0.01 -0.03 -0.06 -0.00 0.00 -0.00 39 1 0.00 0.01 0.01 -0.01 -0.06 -0.03 0.00 0.00 0.00 40 1 -0.00 -0.00 -0.00 0.01 -0.01 -0.01 0.00 -0.00 0.00 41 6 -0.01 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 42 6 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.05 -0.02 0.05 43 6 0.01 -0.00 0.01 -0.01 0.00 -0.01 -0.05 -0.02 0.05 44 6 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 -0.00 0.00 45 6 -0.00 0.01 -0.00 0.01 -0.02 0.00 0.04 0.02 -0.05 46 6 -0.00 0.01 -0.00 0.01 -0.01 -0.00 0.05 0.02 -0.06 47 1 -0.01 -0.00 0.00 -0.00 -0.01 0.02 -0.32 -0.19 0.36 48 1 -0.01 0.01 0.02 -0.01 -0.03 -0.01 -0.31 -0.14 0.33 49 1 -0.01 -0.01 0.00 0.00 0.02 0.00 0.02 0.01 -0.01 50 1 0.00 0.00 0.01 0.00 -0.01 -0.03 0.34 0.14 -0.35 51 1 0.00 0.00 -0.01 0.01 0.01 -0.01 0.31 0.15 -0.33 52 53 54 A A A Frequencies -- 868.6283 869.9974 875.0559 Red. masses -- 1.5023 2.7070 1.2424 Frc consts -- 0.6678 1.2072 0.5605 IR Inten -- 1.9769 2.6915 0.4339 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 -0.01 -0.00 -0.00 0.02 0.01 0.00 0.00 0.00 2 6 -0.04 0.03 0.08 0.10 -0.08 -0.20 0.00 -0.00 -0.01 3 6 -0.02 -0.00 -0.01 0.06 0.01 0.03 0.00 -0.00 -0.00 4 6 0.01 0.05 0.01 -0.03 -0.12 -0.01 -0.00 -0.00 -0.00 5 6 0.01 0.02 -0.01 -0.02 -0.05 0.01 0.00 0.00 0.00 6 6 0.00 -0.02 -0.01 -0.01 0.03 0.01 -0.00 -0.00 0.00 7 6 0.00 -0.05 0.02 -0.00 0.13 -0.04 -0.00 0.00 -0.00 8 1 0.03 -0.01 0.02 -0.07 0.01 -0.03 -0.00 0.01 -0.00 9 1 0.03 -0.08 0.07 -0.07 0.20 -0.18 -0.00 0.00 -0.00 10 1 0.02 0.03 0.00 -0.04 -0.08 -0.02 -0.00 -0.01 -0.00 11 1 0.03 -0.03 0.00 -0.09 0.06 0.00 -0.00 0.01 -0.00 12 1 0.02 -0.03 0.01 -0.06 0.05 -0.01 0.00 0.01 -0.01 13 1 0.03 0.03 -0.00 -0.06 -0.07 0.00 -0.00 -0.01 -0.00 14 1 0.03 0.08 0.03 -0.07 -0.16 -0.06 -0.00 0.00 0.00 15 1 0.02 0.02 0.01 -0.04 -0.07 -0.03 -0.00 0.00 -0.00 16 8 0.02 -0.01 -0.08 -0.04 0.02 0.18 -0.00 0.00 0.01 17 1 -0.02 -0.02 0.15 0.11 0.06 -0.38 0.01 0.00 -0.02 18 1 -0.07 -0.01 -0.00 0.14 0.06 0.03 -0.00 0.00 -0.00 19 6 0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.00 0.00 -0.00 20 6 0.03 -0.02 0.05 0.02 -0.02 0.04 0.01 -0.01 0.01 21 6 0.04 -0.03 0.05 0.03 -0.02 0.04 0.01 -0.01 0.01 22 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 23 6 -0.04 0.03 -0.06 -0.03 0.02 -0.05 -0.01 0.01 -0.01 24 6 -0.03 0.03 -0.05 -0.02 0.01 -0.04 -0.01 0.00 -0.01 25 1 0.22 -0.17 0.34 0.15 -0.12 0.24 0.04 -0.03 0.07 26 1 0.25 -0.19 0.39 0.19 -0.15 0.28 0.06 -0.05 0.09 27 1 -0.00 0.00 -0.01 -0.01 0.01 -0.01 0.00 -0.00 0.01 28 1 -0.24 0.19 -0.38 -0.19 0.14 -0.28 -0.05 0.04 -0.08 29 1 -0.21 0.17 -0.33 -0.16 0.11 -0.23 -0.05 0.04 -0.07 30 6 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 31 6 -0.00 -0.01 -0.01 -0.00 -0.01 -0.01 0.01 0.04 0.05 32 6 -0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.01 0.05 0.06 33 6 0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 -0.01 -0.01 34 6 0.00 0.01 0.01 0.00 0.01 0.01 -0.02 -0.05 -0.07 35 6 0.00 0.01 0.00 0.00 0.01 0.01 -0.01 -0.03 -0.04 36 1 -0.01 -0.04 -0.05 -0.02 -0.05 -0.04 0.08 0.22 0.27 37 1 -0.02 -0.06 -0.08 -0.03 -0.08 -0.10 0.12 0.36 0.45 38 1 -0.00 -0.01 -0.01 -0.02 -0.02 -0.03 0.02 0.04 0.05 39 1 0.02 0.06 0.06 0.02 0.05 0.08 -0.10 -0.32 -0.40 40 1 0.01 0.06 0.06 0.02 0.07 0.08 -0.08 -0.27 -0.32 41 6 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 43 6 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 44 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 -0.00 0.01 -0.00 0.00 -0.01 0.01 0.00 -0.00 0.00 46 6 -0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 47 1 -0.00 0.00 -0.00 0.03 0.02 -0.03 0.00 0.00 -0.00 48 1 0.00 0.01 0.00 0.03 -0.00 -0.04 0.00 -0.00 -0.00 49 1 0.01 -0.00 -0.01 -0.00 0.00 0.01 -0.00 0.00 0.00 50 1 0.01 0.00 -0.00 -0.04 -0.02 0.03 -0.00 -0.00 0.00 51 1 -0.01 -0.00 0.01 -0.03 -0.01 0.03 -0.00 -0.00 -0.00 55 56 57 A A A Frequencies -- 892.9620 928.8942 933.1138 Red. masses -- 2.7108 1.3701 1.3577 Frc consts -- 1.2736 0.6965 0.6965 IR Inten -- 2.5582 1.2482 1.1352 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 0.01 0.02 0.01 0.00 0.00 -0.00 0.00 0.00 3 6 -0.02 -0.00 0.02 0.00 -0.00 0.02 0.01 0.01 -0.02 4 6 0.12 -0.05 0.01 -0.01 -0.01 0.02 0.01 -0.00 -0.02 5 6 -0.14 -0.20 0.04 0.01 0.00 -0.01 -0.01 0.01 0.01 6 6 -0.12 0.22 0.01 0.01 -0.01 -0.01 -0.01 0.00 0.00 7 6 0.10 0.04 -0.01 -0.01 0.02 0.01 -0.00 -0.02 -0.01 8 1 0.10 -0.09 -0.01 -0.02 -0.03 0.01 0.03 0.04 -0.01 9 1 0.38 -0.03 -0.18 -0.02 0.04 -0.04 0.00 -0.04 0.05 10 1 -0.06 0.46 0.08 0.00 0.01 0.01 -0.00 0.01 -0.00 11 1 0.01 0.06 0.08 -0.00 -0.04 0.01 0.02 0.04 -0.01 12 1 -0.08 -0.41 0.11 0.02 -0.02 0.00 -0.02 0.03 -0.00 13 1 -0.04 -0.08 0.09 0.01 0.04 -0.00 -0.02 -0.02 0.00 14 1 0.37 -0.06 -0.18 -0.04 -0.05 -0.03 0.04 0.03 0.01 15 1 0.13 0.12 -0.04 -0.02 0.05 0.01 0.00 -0.04 -0.01 16 8 -0.01 -0.01 -0.06 -0.00 -0.00 -0.02 0.01 0.00 0.02 17 1 0.00 -0.01 0.04 0.02 -0.00 0.01 -0.06 -0.00 -0.01 18 1 -0.02 -0.01 -0.02 -0.00 -0.00 -0.01 0.04 -0.01 0.00 19 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.02 0.02 -0.04 20 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.05 -0.04 0.07 21 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 22 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.05 0.04 -0.08 23 6 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 0.04 -0.03 0.07 25 1 0.01 -0.00 0.01 0.00 -0.01 0.01 -0.25 0.20 -0.38 26 1 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.00 -0.00 27 1 -0.01 0.00 -0.01 -0.01 0.01 -0.01 0.31 -0.24 0.48 28 1 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 0.00 29 1 0.00 -0.00 0.00 0.01 -0.01 0.01 -0.29 0.20 -0.42 30 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 31 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 32 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 33 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 34 6 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 1 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.01 -0.01 -0.01 37 1 0.00 0.01 0.01 0.00 0.01 0.01 -0.00 -0.01 -0.01 38 1 0.00 0.00 0.01 0.00 0.01 0.01 0.01 0.01 0.02 39 1 -0.00 -0.01 -0.01 -0.00 -0.01 -0.00 0.00 0.02 0.02 40 1 -0.00 -0.01 -0.01 0.00 -0.00 -0.01 -0.01 -0.02 -0.02 41 6 0.00 0.00 -0.00 -0.03 -0.01 0.03 -0.00 -0.00 0.00 42 6 0.00 0.00 -0.00 0.06 0.03 -0.06 0.00 0.00 -0.00 43 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 44 6 -0.00 -0.00 0.00 -0.06 -0.02 0.07 -0.00 -0.00 0.00 45 6 -0.00 -0.00 0.00 -0.02 -0.00 0.02 0.00 -0.00 0.00 46 6 0.00 0.00 -0.00 0.06 0.03 -0.08 0.00 0.00 -0.00 47 1 -0.01 -0.00 0.01 -0.35 -0.21 0.39 -0.02 -0.01 0.02 48 1 0.02 0.01 -0.02 0.10 0.05 -0.10 0.01 0.00 -0.00 49 1 0.01 0.01 -0.02 0.39 0.17 -0.39 0.02 0.01 -0.02 50 1 -0.00 -0.00 0.01 0.01 -0.01 -0.01 -0.00 -0.01 -0.00 51 1 -0.02 -0.01 0.02 -0.34 -0.16 0.36 -0.02 -0.01 0.03 58 59 60 A A A Frequencies -- 938.4760 956.4179 962.4863 Red. masses -- 2.2078 1.9560 1.3463 Frc consts -- 1.1457 1.0542 0.7348 IR Inten -- 25.8594 12.3343 0.6579 Atom AN X Y Z X Y Z X Y Z 1 15 0.01 -0.00 -0.01 -0.00 -0.02 0.00 0.00 0.00 0.00 2 6 -0.03 -0.00 0.00 0.01 0.03 -0.01 -0.00 -0.01 0.00 3 6 -0.01 -0.01 -0.11 -0.01 -0.09 0.01 0.00 0.01 -0.00 4 6 0.04 0.08 -0.12 -0.10 0.10 0.06 0.01 -0.01 -0.01 5 6 -0.06 0.01 0.06 0.09 -0.04 -0.06 -0.01 0.00 0.01 6 6 -0.07 0.00 0.06 -0.09 -0.01 0.07 0.01 0.00 -0.00 7 6 0.04 -0.11 -0.10 0.10 0.08 -0.08 -0.01 -0.01 0.00 8 1 0.16 0.28 -0.11 -0.01 0.03 -0.07 0.00 0.01 0.00 9 1 0.18 -0.27 0.29 0.36 -0.01 -0.18 -0.03 -0.00 0.02 10 1 -0.09 -0.13 -0.00 -0.19 -0.21 0.08 0.02 0.01 -0.01 11 1 0.01 0.25 -0.05 -0.22 -0.10 0.11 0.02 0.02 -0.01 12 1 -0.07 0.16 -0.04 0.15 -0.19 -0.03 -0.02 0.02 0.01 13 1 -0.01 -0.28 -0.01 0.23 -0.17 -0.08 -0.02 0.01 0.01 14 1 0.18 0.33 0.21 -0.34 0.06 0.15 0.04 0.01 -0.00 15 1 0.12 -0.31 -0.03 0.01 0.05 0.06 0.01 -0.02 -0.00 16 8 0.04 0.02 0.15 0.00 0.01 0.01 0.00 -0.00 0.00 17 1 -0.03 0.00 -0.01 0.30 -0.02 0.15 -0.02 0.01 -0.02 18 1 -0.03 0.00 0.01 -0.31 0.04 -0.19 0.00 0.00 0.02 19 6 0.01 -0.01 0.01 -0.01 0.00 -0.01 0.00 -0.00 0.00 20 6 -0.01 0.01 -0.01 0.01 -0.00 0.01 -0.01 0.00 -0.01 21 6 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.01 22 6 0.01 -0.01 0.01 -0.01 0.00 -0.01 0.00 -0.00 0.01 23 6 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.01 0.00 -0.01 24 6 -0.01 0.01 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.01 25 1 0.05 -0.04 0.08 0.01 -0.00 -0.01 -0.01 0.01 -0.01 26 1 -0.00 0.00 0.01 -0.04 0.03 -0.05 0.04 -0.03 0.06 27 1 -0.06 0.05 -0.10 0.03 -0.04 0.06 -0.03 0.02 -0.04 28 1 0.00 -0.01 0.01 0.02 -0.01 0.01 -0.02 0.01 -0.02 29 1 0.06 -0.04 0.09 -0.05 0.03 -0.07 0.04 -0.03 0.05 30 6 0.00 0.01 0.01 -0.00 -0.01 0.01 -0.01 -0.02 -0.03 31 6 -0.01 -0.00 -0.00 0.00 0.01 0.01 0.02 0.06 0.08 32 6 0.00 -0.00 -0.00 -0.01 0.00 -0.01 -0.00 -0.01 -0.01 33 6 0.00 0.01 0.00 -0.00 -0.01 -0.01 -0.02 -0.06 -0.09 34 6 -0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.03 0.03 35 6 -0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 0.03 0.04 36 1 0.01 0.03 0.03 -0.00 -0.02 -0.04 -0.09 -0.23 -0.25 37 1 -0.00 -0.01 -0.01 -0.00 -0.02 -0.04 -0.04 -0.15 -0.18 38 1 -0.01 -0.02 -0.03 0.02 0.05 0.07 0.13 0.40 0.49 39 1 0.00 0.00 0.00 0.00 0.04 0.02 0.01 0.04 0.06 40 1 -0.00 0.02 0.03 -0.02 -0.06 -0.07 -0.11 -0.38 -0.44 41 6 -0.01 -0.01 0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 42 6 0.01 0.01 -0.02 -0.01 0.00 0.00 -0.00 -0.00 0.00 43 6 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 44 6 -0.01 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 45 6 -0.00 -0.00 0.00 -0.01 0.01 0.00 0.00 -0.00 0.00 46 6 0.02 0.01 -0.02 0.00 0.00 0.00 -0.00 0.00 -0.00 47 1 -0.08 -0.04 0.09 -0.00 0.00 0.00 -0.01 -0.00 0.00 48 1 0.02 0.01 -0.01 0.02 0.03 -0.02 0.01 -0.00 -0.01 49 1 0.08 0.03 -0.09 -0.01 -0.02 0.01 0.00 0.01 0.00 50 1 -0.00 -0.01 0.00 -0.01 -0.01 0.03 -0.01 -0.00 0.00 51 1 -0.08 -0.03 0.07 0.02 0.02 -0.03 0.00 -0.01 -0.01 61 62 63 A A A Frequencies -- 967.9216 977.9413 995.4472 Red. masses -- 1.3699 1.3640 1.2553 Frc consts -- 0.7561 0.7686 0.7329 IR Inten -- 0.4817 0.1825 0.1910 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 -0.01 -0.00 -0.00 0.00 0.00 3 6 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 4 6 -0.00 0.00 0.00 0.01 -0.00 -0.01 0.00 -0.00 -0.00 5 6 0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 6 6 -0.00 0.00 0.00 0.01 0.00 -0.01 -0.00 -0.00 -0.00 7 6 0.00 0.00 -0.01 -0.01 -0.00 0.01 0.00 -0.00 0.00 8 1 0.00 -0.00 -0.01 -0.02 0.00 0.01 0.00 0.00 0.00 9 1 0.01 0.00 -0.00 -0.04 0.01 0.01 0.00 -0.00 0.00 10 1 -0.01 -0.01 0.00 0.03 0.02 -0.02 -0.00 0.00 0.00 11 1 -0.01 0.01 0.00 0.01 0.01 -0.01 0.00 -0.00 0.00 12 1 0.00 -0.00 -0.00 -0.02 0.01 0.01 0.00 0.00 -0.00 13 1 0.01 -0.02 -0.00 -0.02 0.02 0.01 -0.00 0.00 0.00 14 1 -0.01 0.00 0.01 0.05 0.01 -0.01 0.00 0.00 -0.00 15 1 0.01 -0.00 0.00 0.01 -0.00 -0.01 -0.00 -0.00 0.00 16 8 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.01 0.00 0.00 0.04 0.00 -0.01 -0.00 -0.00 0.00 18 1 -0.01 0.00 -0.01 -0.02 0.01 0.01 0.00 -0.00 0.00 19 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 20 6 0.00 -0.00 -0.00 0.04 -0.03 0.07 0.00 -0.00 -0.00 21 6 -0.00 0.00 -0.00 -0.04 0.03 -0.07 -0.00 -0.00 0.00 22 6 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 23 6 0.00 -0.00 -0.00 0.04 -0.03 0.07 0.00 -0.00 0.00 24 6 0.00 0.00 0.00 -0.05 0.03 -0.07 -0.00 0.00 -0.00 25 1 0.00 0.00 -0.00 0.27 -0.22 0.42 0.00 -0.00 0.01 26 1 0.00 0.00 -0.00 -0.23 0.18 -0.35 -0.00 0.01 -0.01 27 1 -0.00 0.00 0.00 -0.00 0.00 -0.02 0.00 -0.00 0.01 28 1 0.00 -0.00 0.00 0.22 -0.17 0.34 -0.01 0.00 -0.01 29 1 0.00 -0.00 -0.00 -0.26 0.19 -0.38 0.01 -0.00 0.00 30 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 31 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 32 6 -0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 33 6 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 34 6 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 0.01 -0.00 0.00 0.00 36 1 -0.00 -0.00 -0.01 -0.01 -0.03 -0.03 -0.01 -0.01 -0.01 37 1 -0.00 -0.00 -0.01 -0.01 -0.01 -0.02 -0.00 -0.00 -0.00 38 1 0.00 0.01 0.02 0.01 0.05 0.06 0.00 0.02 0.02 39 1 -0.00 -0.00 -0.00 -0.01 -0.02 -0.03 -0.01 -0.03 -0.03 40 1 -0.00 -0.00 -0.01 -0.01 -0.01 -0.02 0.01 0.02 0.02 41 6 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 42 6 0.07 0.03 -0.06 -0.00 0.00 0.00 0.03 0.01 -0.02 43 6 -0.06 -0.02 0.06 -0.00 -0.00 -0.00 -0.05 -0.02 0.05 44 6 -0.01 -0.01 0.00 0.00 -0.00 0.00 0.06 0.03 -0.06 45 6 0.06 0.03 -0.07 0.00 -0.00 0.00 -0.05 -0.02 0.05 46 6 -0.05 -0.02 0.06 -0.00 -0.00 -0.00 0.01 0.01 -0.02 47 1 0.27 0.18 -0.29 0.00 -0.00 -0.00 -0.14 -0.09 0.14 48 1 -0.34 -0.15 0.36 -0.00 -0.00 0.00 0.32 0.14 -0.33 49 1 0.05 0.02 -0.07 0.01 0.00 -0.00 -0.38 -0.17 0.41 50 1 0.32 0.15 -0.32 -0.01 -0.00 0.00 0.35 0.14 -0.36 51 1 -0.34 -0.15 0.37 -0.00 0.00 0.00 -0.18 -0.09 0.20 64 65 66 A A A Frequencies -- 997.1782 998.9133 1010.4647 Red. masses -- 1.2663 1.2984 1.8031 Frc consts -- 0.7419 0.7633 1.0847 IR Inten -- 0.4014 0.0769 15.5573 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 0.02 0.00 2 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 3 6 0.00 0.00 0.00 -0.01 -0.01 -0.00 0.04 0.07 0.07 4 6 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.04 -0.06 -0.03 5 6 0.00 0.00 0.00 -0.01 -0.00 0.00 0.06 0.04 0.03 6 6 -0.01 -0.00 0.00 0.02 0.00 -0.00 -0.13 -0.02 0.01 7 6 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.09 -0.02 -0.01 8 1 0.02 -0.01 -0.00 -0.04 0.01 0.01 0.46 -0.16 -0.04 9 1 0.01 -0.00 -0.00 -0.03 0.01 0.00 0.06 0.00 -0.01 10 1 -0.01 -0.00 0.01 0.04 0.02 -0.03 -0.32 -0.12 0.24 11 1 0.00 -0.00 0.00 0.00 0.01 -0.01 0.10 -0.01 0.01 12 1 0.01 -0.00 -0.01 -0.02 -0.00 0.01 0.10 0.13 -0.10 13 1 -0.00 -0.01 -0.00 -0.00 0.02 0.01 -0.05 -0.14 -0.03 14 1 -0.01 -0.01 0.00 0.04 0.01 -0.01 -0.16 -0.05 0.06 15 1 -0.01 0.00 0.00 0.02 0.02 -0.00 -0.10 -0.15 -0.01 16 8 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.02 -0.01 -0.07 17 1 -0.03 -0.00 -0.01 0.06 0.00 0.01 -0.40 0.01 -0.12 18 1 0.02 -0.01 0.00 -0.05 0.01 -0.01 0.36 -0.05 0.12 19 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.02 -0.02 0.03 -0.01 0.01 -0.02 -0.00 0.03 0.02 21 6 -0.03 0.03 -0.05 0.02 -0.02 0.03 -0.00 -0.01 0.00 22 6 0.03 -0.03 0.05 -0.02 0.02 -0.03 0.03 0.00 -0.03 23 6 -0.03 0.02 -0.05 0.02 -0.01 0.03 0.01 -0.01 0.01 24 6 0.02 -0.01 0.02 -0.02 0.01 -0.02 -0.03 -0.03 -0.01 25 1 -0.12 0.10 -0.19 0.10 -0.09 0.16 0.03 -0.07 0.10 26 1 0.20 -0.16 0.31 -0.14 0.11 -0.21 -0.03 0.04 -0.08 27 1 -0.22 0.17 -0.34 0.14 -0.11 0.21 0.06 -0.01 0.02 28 1 0.23 -0.17 0.35 -0.14 0.10 -0.21 -0.02 0.01 -0.02 29 1 -0.15 0.10 -0.22 0.09 -0.06 0.13 0.01 0.03 0.02 30 6 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 0.01 -0.02 31 6 0.02 0.03 0.03 0.03 0.05 0.05 -0.02 -0.00 0.02 32 6 -0.02 -0.03 -0.04 -0.02 -0.05 -0.07 0.02 -0.02 -0.00 33 6 0.01 0.02 0.03 0.01 0.02 0.05 -0.00 0.02 -0.01 34 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 -0.01 0.00 35 6 -0.02 -0.01 -0.03 -0.03 -0.02 -0.04 0.02 -0.01 0.01 36 1 0.03 0.11 0.11 0.04 0.16 0.17 0.00 -0.05 -0.02 37 1 0.01 0.01 0.02 0.01 0.01 0.02 -0.01 0.03 0.05 38 1 -0.04 -0.15 -0.18 -0.06 -0.22 -0.25 -0.02 -0.01 -0.06 39 1 0.06 0.21 0.25 0.09 0.32 0.38 0.03 0.03 0.06 40 1 -0.04 -0.19 -0.22 -0.07 -0.30 -0.37 -0.03 -0.05 -0.04 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 42 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.03 -0.04 0.01 43 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.01 44 6 0.00 0.01 -0.00 0.00 0.01 0.00 0.01 0.03 0.02 45 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.02 0.00 46 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.03 0.00 -0.03 47 1 -0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.03 0.02 -0.02 48 1 0.02 0.00 -0.02 0.01 0.00 -0.01 0.01 -0.02 0.00 49 1 -0.02 -0.00 0.02 -0.01 0.00 0.02 -0.00 0.04 0.02 50 1 0.02 0.01 -0.02 0.02 0.01 -0.02 -0.01 0.02 -0.01 51 1 -0.01 -0.01 0.01 -0.02 -0.02 0.01 0.03 -0.04 0.00 67 68 69 A A A Frequencies -- 1014.3276 1015.0338 1018.0846 Red. masses -- 3.9386 4.6180 5.1653 Frc consts -- 2.3876 2.8033 3.1544 IR Inten -- 4.5834 1.5971 0.8009 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 2 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 3 6 -0.02 -0.02 -0.04 -0.00 0.00 -0.01 0.01 0.04 0.02 4 6 0.00 0.02 0.02 -0.00 -0.00 0.00 -0.01 -0.03 -0.01 5 6 -0.01 -0.02 -0.02 0.00 0.00 -0.00 0.02 0.02 0.01 6 6 0.04 0.01 -0.00 -0.00 0.00 -0.00 -0.05 -0.01 -0.00 7 6 -0.03 0.00 0.00 -0.00 -0.00 0.00 0.03 -0.01 0.01 8 1 -0.19 0.07 0.02 -0.00 -0.01 0.00 0.16 -0.10 -0.00 9 1 0.02 -0.02 0.00 0.00 0.00 -0.01 0.03 0.00 -0.02 10 1 0.12 0.06 -0.09 -0.00 0.01 0.00 -0.12 -0.02 0.10 11 1 -0.05 -0.02 0.01 0.00 -0.01 0.00 0.05 -0.03 0.01 12 1 -0.00 -0.09 0.02 0.01 -0.01 -0.00 0.05 0.04 -0.04 13 1 0.03 0.06 0.01 -0.01 0.01 0.00 -0.04 -0.02 -0.01 14 1 0.04 0.00 -0.03 0.00 -0.00 -0.00 -0.04 -0.03 0.01 15 1 -0.01 0.06 0.01 -0.02 0.00 0.00 -0.07 -0.06 -0.00 16 8 0.00 0.01 0.03 0.00 -0.00 0.00 -0.01 -0.01 -0.02 17 1 0.11 -0.01 0.05 -0.01 0.00 -0.01 -0.16 0.01 -0.07 18 1 -0.08 0.01 -0.04 0.02 -0.00 0.01 0.17 -0.02 0.07 19 6 0.01 0.00 -0.01 0.02 0.00 0.00 -0.01 0.00 0.00 20 6 -0.02 0.16 0.09 -0.03 0.23 0.13 0.01 -0.06 -0.03 21 6 -0.02 -0.03 -0.01 -0.03 -0.05 -0.01 0.01 0.01 0.00 22 6 0.13 -0.02 -0.09 0.20 -0.02 -0.14 -0.05 0.01 0.03 23 6 -0.00 0.04 0.01 -0.00 0.05 0.02 0.01 -0.02 -0.01 24 6 -0.11 -0.14 0.01 -0.17 -0.22 0.01 0.03 0.05 -0.01 25 1 -0.13 -0.14 -0.08 -0.19 -0.21 -0.09 0.06 0.04 0.07 26 1 0.05 0.03 0.03 0.07 0.04 0.04 -0.02 -0.00 -0.04 27 1 0.12 -0.02 -0.11 0.19 -0.01 -0.16 -0.03 0.01 0.05 28 1 0.02 -0.05 -0.01 0.01 -0.07 -0.02 -0.01 0.03 0.00 29 1 0.01 0.18 0.07 0.03 0.26 0.12 -0.01 -0.06 -0.03 30 6 -0.00 0.02 -0.02 0.00 -0.02 0.02 -0.00 0.01 -0.02 31 6 -0.19 -0.05 0.10 0.15 0.04 -0.07 -0.03 0.00 0.03 32 6 0.05 -0.04 -0.01 -0.04 0.03 0.01 0.01 -0.02 -0.01 33 6 0.00 0.18 -0.11 -0.00 -0.14 0.07 0.00 0.04 -0.01 34 6 -0.06 -0.04 -0.02 0.05 0.04 0.03 -0.02 -0.01 -0.00 35 6 0.21 -0.07 0.08 -0.16 0.05 -0.07 0.04 -0.01 0.02 36 1 0.12 -0.35 -0.26 -0.06 0.33 0.26 -0.00 -0.11 -0.07 37 1 0.01 0.23 0.25 -0.01 -0.22 -0.24 0.00 0.07 0.09 38 1 -0.06 0.05 -0.29 0.05 -0.01 0.24 -0.02 -0.02 -0.09 39 1 0.08 0.09 0.11 -0.07 -0.07 -0.10 0.04 0.06 0.08 40 1 -0.25 -0.08 -0.00 0.18 0.04 -0.00 -0.06 -0.09 -0.09 41 6 0.00 -0.00 -0.01 -0.00 -0.01 -0.01 -0.01 -0.03 -0.02 42 6 -0.00 0.01 -0.01 -0.04 0.07 -0.01 -0.17 0.29 -0.04 43 6 0.00 -0.00 0.01 0.01 -0.01 0.01 0.05 -0.01 0.05 44 6 -0.00 -0.01 -0.01 -0.02 -0.06 -0.05 -0.08 -0.25 -0.19 45 6 -0.00 0.01 -0.00 -0.01 0.01 -0.00 -0.05 0.05 -0.00 46 6 0.00 -0.00 0.01 0.06 -0.01 0.05 0.27 -0.04 0.22 47 1 0.02 -0.00 -0.01 0.07 -0.02 0.05 0.25 -0.10 0.25 48 1 -0.00 0.01 -0.00 -0.01 0.01 -0.02 -0.01 0.05 -0.09 49 1 -0.01 -0.01 0.01 -0.03 -0.06 -0.04 -0.11 -0.26 -0.17 50 1 0.02 0.00 -0.02 0.02 -0.01 0.01 0.06 -0.04 0.02 51 1 -0.03 -0.00 0.02 -0.05 0.07 -0.02 -0.23 0.27 -0.05 70 71 72 A A A Frequencies -- 1022.5510 1026.9603 1048.7525 Red. masses -- 1.5455 1.8685 4.5306 Frc consts -- 0.9521 1.1611 2.9360 IR Inten -- 4.9903 23.2596 1.5282 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 -0.00 -0.01 -0.01 0.01 -0.02 0.00 0.01 2 6 -0.00 0.01 0.00 0.01 -0.01 -0.01 -0.01 -0.00 0.00 3 6 -0.02 0.01 -0.05 0.04 -0.03 0.13 0.00 -0.00 0.00 4 6 -0.04 0.01 0.01 0.08 -0.02 -0.03 0.02 -0.01 -0.00 5 6 0.05 -0.02 -0.01 -0.10 0.05 0.02 -0.01 0.03 0.00 6 6 -0.00 0.02 -0.02 0.00 -0.05 0.04 -0.01 -0.02 0.00 7 6 -0.00 -0.02 0.03 0.01 0.05 -0.06 0.02 0.01 -0.00 8 1 -0.05 -0.04 0.03 0.14 0.06 -0.07 0.02 -0.03 -0.00 9 1 0.06 -0.04 -0.02 -0.16 0.10 0.04 0.01 0.03 -0.04 10 1 0.03 0.11 -0.00 -0.08 -0.25 0.02 -0.04 -0.03 0.03 11 1 0.02 -0.07 0.02 -0.02 0.16 -0.05 -0.01 -0.04 0.01 12 1 0.14 -0.12 -0.07 -0.30 0.29 0.14 -0.03 0.04 0.02 13 1 -0.03 0.03 -0.01 0.08 -0.08 0.01 -0.02 0.05 0.01 14 1 0.01 0.01 -0.02 -0.03 -0.03 0.03 0.03 -0.02 -0.02 15 1 -0.20 0.00 0.03 0.45 0.07 -0.08 0.02 0.01 -0.01 16 8 0.01 0.00 0.03 -0.02 -0.01 -0.09 -0.00 0.00 -0.00 17 1 -0.08 -0.00 -0.01 0.17 -0.00 0.03 0.00 -0.00 0.00 18 1 0.16 -0.02 0.05 -0.28 0.04 -0.11 -0.04 0.01 0.00 19 6 0.00 -0.00 -0.00 -0.02 0.00 0.00 0.21 -0.04 -0.14 20 6 0.00 -0.01 -0.01 -0.00 0.01 0.01 0.07 0.02 -0.03 21 6 -0.00 -0.00 0.00 0.01 0.01 -0.00 -0.19 -0.26 -0.01 22 6 -0.01 0.00 0.01 0.00 -0.00 -0.00 -0.13 0.01 0.08 23 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.30 0.14 24 6 0.01 0.01 -0.00 -0.00 -0.01 0.00 0.05 -0.02 -0.04 25 1 0.01 0.01 0.02 -0.01 0.00 -0.04 0.17 -0.11 -0.20 26 1 -0.01 0.00 -0.01 0.01 -0.02 0.01 0.26 0.41 0.06 27 1 -0.01 0.00 0.01 -0.00 -0.01 -0.01 -0.15 0.00 0.09 28 1 -0.01 0.00 0.00 0.02 0.01 -0.01 -0.02 -0.45 -0.18 29 1 -0.00 -0.01 -0.01 -0.00 0.01 -0.00 0.21 0.09 -0.15 30 6 0.01 0.02 0.00 -0.00 0.00 0.01 -0.00 0.01 -0.01 31 6 -0.07 -0.01 0.04 -0.04 -0.01 0.02 -0.00 0.01 -0.00 32 6 0.03 -0.00 0.01 0.01 0.00 0.00 0.02 -0.01 0.00 33 6 -0.00 0.03 -0.06 -0.01 0.03 -0.04 -0.00 -0.01 0.01 34 6 -0.01 0.04 0.08 0.01 0.03 0.03 -0.01 0.00 0.00 35 6 0.04 -0.09 -0.07 0.04 -0.06 -0.03 0.00 -0.00 -0.00 36 1 0.26 0.43 0.48 0.14 0.20 0.27 0.00 -0.00 0.00 37 1 -0.13 -0.31 -0.37 -0.06 -0.13 -0.19 -0.03 0.02 -0.01 38 1 0.06 0.17 0.12 0.01 0.09 0.04 -0.02 -0.00 0.01 39 1 0.02 -0.05 -0.10 -0.00 -0.03 -0.05 0.03 -0.00 -0.00 40 1 -0.08 0.01 0.04 -0.05 0.02 0.03 -0.02 0.03 -0.03 41 6 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 -0.01 -0.01 42 6 0.00 0.00 -0.00 -0.00 0.01 0.00 -0.01 -0.00 -0.00 43 6 -0.00 0.00 -0.00 0.01 -0.00 0.01 0.01 -0.00 0.01 44 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 45 6 0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.01 0.01 -0.00 46 6 0.00 0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 47 1 0.00 0.00 -0.00 -0.00 -0.02 0.01 0.01 -0.01 -0.01 48 1 -0.00 -0.00 0.00 -0.00 0.02 -0.01 -0.02 0.00 -0.02 49 1 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.01 0.00 50 1 0.00 0.00 -0.00 0.01 -0.01 0.01 0.01 -0.02 0.01 51 1 -0.01 -0.00 0.01 -0.00 0.01 -0.00 -0.01 -0.01 -0.03 73 74 75 A A A Frequencies -- 1053.6581 1053.8481 1054.3628 Red. masses -- 2.4484 2.2658 3.4743 Frc consts -- 1.6015 1.4826 2.2756 IR Inten -- 2.7565 7.6121 0.1144 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.01 0.00 0.01 0.00 -0.00 0.00 -0.01 0.02 2 6 0.03 -0.02 -0.03 -0.04 -0.01 0.03 0.01 0.00 -0.01 3 6 -0.03 0.00 0.06 0.02 -0.02 -0.09 -0.00 0.01 0.03 4 6 -0.07 0.04 -0.05 0.08 -0.05 -0.02 -0.03 0.02 0.01 5 6 0.07 -0.08 0.04 -0.05 0.13 0.02 0.01 -0.04 -0.01 6 6 0.02 0.08 -0.06 -0.08 -0.12 -0.00 0.03 0.04 0.01 7 6 -0.05 -0.02 0.06 0.09 0.06 0.02 -0.03 -0.02 -0.01 8 1 0.23 -0.14 0.03 -0.08 -0.15 0.04 0.01 0.08 -0.02 9 1 -0.27 0.07 0.08 0.14 0.12 -0.25 -0.04 -0.05 0.09 10 1 -0.03 0.09 0.04 -0.12 -0.00 0.13 0.05 -0.00 -0.06 11 1 0.25 0.20 -0.11 -0.11 -0.39 0.12 0.02 0.14 -0.04 12 1 0.14 0.02 -0.14 0.02 0.02 0.01 -0.02 -0.02 0.01 13 1 -0.02 -0.29 -0.03 -0.22 0.39 0.07 0.09 -0.13 -0.02 14 1 0.01 0.19 0.14 0.28 -0.03 -0.14 -0.12 -0.00 0.04 15 1 -0.04 -0.18 0.01 -0.23 -0.04 -0.00 0.09 0.03 0.00 16 8 -0.00 0.01 -0.02 0.01 0.01 0.04 -0.00 -0.01 -0.01 17 1 0.24 0.00 0.00 0.05 0.01 0.04 -0.05 -0.00 -0.03 18 1 -0.12 0.03 -0.03 -0.18 0.02 -0.01 0.07 -0.01 0.00 19 6 -0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.01 0.00 0.01 20 6 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 21 6 -0.01 -0.01 -0.00 0.01 0.02 0.00 0.01 0.01 -0.00 22 6 -0.01 0.00 0.00 0.01 -0.00 -0.01 0.01 0.00 -0.00 23 6 0.00 0.01 0.00 -0.00 -0.02 -0.01 -0.00 -0.01 -0.01 24 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 25 1 -0.00 -0.00 -0.03 -0.01 0.01 0.01 -0.01 0.01 0.00 26 1 0.02 0.01 0.00 -0.02 -0.03 0.00 -0.01 -0.02 0.00 27 1 -0.01 0.00 0.00 0.01 -0.00 -0.01 0.01 0.00 -0.01 28 1 0.00 -0.02 -0.01 -0.00 0.03 0.02 0.00 0.02 0.01 29 1 0.01 0.01 -0.01 -0.02 -0.01 0.01 -0.02 0.00 -0.00 30 6 -0.00 -0.07 0.05 0.00 -0.02 0.01 -0.00 0.13 -0.10 31 6 0.01 -0.02 0.01 -0.01 -0.01 0.01 -0.01 0.05 -0.03 32 6 -0.10 0.04 -0.00 -0.02 0.01 -0.00 0.20 -0.08 0.01 33 6 -0.00 0.05 -0.04 0.00 0.01 -0.01 -0.00 -0.10 0.08 34 6 0.11 0.01 -0.04 0.02 0.00 -0.01 -0.20 -0.03 0.07 35 6 -0.00 -0.02 0.02 -0.00 -0.00 0.00 0.01 0.05 -0.03 36 1 -0.05 -0.10 0.08 0.01 0.01 -0.00 0.07 0.12 -0.18 37 1 0.17 -0.07 0.01 0.03 -0.02 0.00 -0.33 0.16 -0.01 38 1 -0.01 0.06 -0.05 0.02 0.01 -0.01 -0.00 -0.11 0.09 39 1 -0.18 -0.05 0.07 -0.03 0.00 -0.00 0.34 0.08 -0.13 40 1 0.05 -0.06 0.07 0.01 -0.02 0.02 -0.08 0.14 -0.14 41 6 -0.02 -0.05 -0.04 -0.02 -0.05 -0.03 -0.02 -0.06 -0.05 42 6 -0.02 -0.01 -0.03 -0.02 -0.01 -0.02 -0.03 -0.02 -0.03 43 6 0.09 -0.04 0.07 0.08 -0.04 0.06 0.11 -0.05 0.09 44 6 0.02 0.06 0.04 0.02 0.06 0.04 0.03 0.08 0.05 45 6 -0.08 0.10 -0.03 -0.07 0.08 -0.03 -0.09 0.12 -0.04 46 6 0.00 -0.04 -0.01 -0.01 -0.03 -0.01 0.00 -0.05 -0.01 47 1 0.03 -0.18 -0.06 0.04 -0.13 -0.08 0.04 -0.20 -0.08 48 1 -0.18 0.03 -0.15 -0.17 0.03 -0.12 -0.23 0.04 -0.19 49 1 0.03 0.07 0.05 0.03 0.06 0.05 0.03 0.08 0.06 50 1 0.12 -0.22 0.03 0.11 -0.19 0.02 0.15 -0.26 0.03 51 1 -0.09 -0.07 -0.11 -0.08 -0.06 -0.09 -0.10 -0.08 -0.15 76 77 78 A A A Frequencies -- 1059.8427 1098.0306 1099.6529 Red. masses -- 1.5439 2.1568 2.2184 Frc consts -- 1.0217 1.5321 1.5805 IR Inten -- 2.3614 29.5113 46.6954 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 -0.02 0.00 -0.02 0.00 0.01 0.00 -0.03 0.02 2 6 0.01 -0.02 -0.01 0.00 0.00 -0.00 -0.00 0.01 -0.00 3 6 -0.02 -0.04 0.01 -0.01 -0.01 0.01 0.00 -0.01 0.00 4 6 -0.01 0.01 -0.07 0.00 0.00 -0.00 0.00 0.00 -0.01 5 6 0.03 0.01 0.06 -0.00 -0.00 0.00 -0.00 0.00 0.00 6 6 -0.02 0.00 -0.07 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 7 6 0.01 0.03 0.07 -0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.18 -0.25 0.06 0.02 -0.02 0.00 -0.02 -0.00 0.00 9 1 -0.22 0.18 -0.10 -0.02 0.01 -0.01 -0.00 0.01 -0.01 10 1 -0.11 0.08 0.13 -0.01 -0.01 0.01 -0.00 0.01 0.00 11 1 0.19 -0.05 -0.04 0.01 0.01 -0.01 -0.00 -0.02 0.00 12 1 0.13 0.05 -0.12 -0.01 0.02 -0.00 0.01 -0.01 -0.01 13 1 -0.18 -0.04 0.02 0.00 -0.01 -0.00 -0.02 0.02 0.00 14 1 0.23 0.19 0.06 0.01 0.01 0.00 0.03 0.02 0.00 15 1 -0.15 -0.22 -0.00 0.02 0.00 -0.00 -0.03 -0.01 0.00 16 8 0.00 0.02 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 17 1 0.40 -0.00 0.09 0.02 -0.00 0.01 0.06 -0.01 0.03 18 1 -0.37 0.06 -0.10 -0.03 0.00 -0.02 -0.05 0.01 -0.03 19 6 -0.01 -0.00 0.00 0.21 -0.04 -0.15 -0.02 -0.01 0.00 20 6 -0.00 0.01 0.01 -0.03 -0.05 -0.00 -0.01 0.01 0.02 21 6 0.01 0.01 -0.00 -0.06 0.03 0.05 0.02 0.01 -0.01 22 6 -0.00 -0.01 -0.00 0.10 -0.01 -0.07 -0.01 -0.01 -0.00 23 6 -0.00 0.00 -0.00 -0.06 -0.02 0.03 -0.00 0.01 0.01 24 6 0.01 -0.00 0.00 -0.01 0.06 0.04 0.02 0.00 -0.01 25 1 -0.00 -0.00 -0.07 -0.22 0.27 0.28 0.06 -0.03 -0.06 26 1 0.00 -0.01 0.02 -0.43 -0.18 0.20 -0.02 0.00 0.02 27 1 -0.01 -0.03 -0.01 0.11 0.02 -0.07 -0.04 -0.10 -0.02 28 1 0.02 -0.00 -0.02 -0.29 0.25 0.32 0.05 -0.02 -0.05 29 1 -0.01 0.00 0.01 -0.33 -0.18 0.13 -0.04 0.00 0.03 30 6 -0.00 0.03 -0.01 -0.01 0.01 -0.01 -0.02 0.22 -0.16 31 6 -0.01 0.01 -0.01 0.01 0.01 -0.01 0.08 -0.00 -0.02 32 6 0.06 -0.02 -0.00 0.01 -0.01 0.00 0.02 -0.07 0.05 33 6 -0.00 -0.04 0.03 -0.01 0.00 -0.00 -0.02 0.07 -0.05 34 6 -0.06 -0.00 0.02 0.01 0.00 -0.00 0.02 -0.04 0.04 35 6 0.01 0.01 -0.01 0.00 -0.01 0.01 -0.05 -0.03 0.03 36 1 0.05 0.05 -0.08 -0.02 -0.04 0.05 -0.28 -0.29 0.42 37 1 -0.11 0.08 -0.02 -0.00 0.01 -0.01 0.15 -0.27 0.14 38 1 -0.00 -0.04 0.03 -0.06 0.01 0.01 -0.15 0.09 -0.03 39 1 0.12 0.05 -0.06 -0.01 -0.03 0.03 -0.18 -0.33 0.31 40 1 -0.05 0.07 -0.05 -0.01 0.02 -0.02 0.22 -0.19 0.12 41 6 0.01 0.01 0.01 -0.00 -0.01 -0.01 0.01 -0.00 0.01 42 6 0.01 0.01 0.02 0.00 -0.00 0.00 -0.00 0.02 0.01 43 6 -0.05 0.02 -0.04 0.00 0.00 0.00 -0.02 -0.00 -0.02 44 6 -0.01 -0.04 -0.02 -0.00 -0.00 -0.00 0.01 -0.01 0.01 45 6 0.04 -0.04 0.02 0.00 0.00 0.00 -0.00 0.01 0.00 46 6 -0.01 0.02 -0.00 -0.00 0.00 0.00 -0.02 -0.01 -0.01 47 1 -0.03 0.07 0.02 -0.01 0.03 0.01 0.01 -0.08 -0.05 48 1 0.11 0.01 0.10 0.01 0.01 0.01 0.02 0.03 0.04 49 1 0.01 -0.05 -0.01 -0.01 -0.00 -0.00 0.08 -0.06 0.05 50 1 -0.06 0.11 -0.01 -0.00 0.02 0.01 -0.01 -0.05 -0.03 51 1 0.07 0.05 0.08 0.01 0.00 0.01 0.03 0.05 0.04 79 80 81 A A A Frequencies -- 1110.5849 1112.9544 1116.8735 Red. masses -- 1.8225 1.6699 1.6811 Frc consts -- 1.3244 1.2187 1.2355 IR Inten -- 3.4741 1.2395 4.2733 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 -0.01 0.01 -0.01 -0.00 -0.01 -0.01 -0.01 0.00 2 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 3 6 0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.02 -0.00 0.00 4 6 0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 5 6 -0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 6 6 0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 7 6 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 8 1 -0.01 -0.01 0.01 0.01 0.00 -0.00 0.05 -0.03 0.00 9 1 -0.00 0.01 -0.01 -0.01 0.00 -0.00 -0.00 0.01 -0.00 10 1 -0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.02 -0.03 0.01 11 1 0.01 -0.01 -0.00 -0.00 0.00 0.00 0.02 0.02 -0.01 12 1 0.01 0.00 -0.01 -0.00 -0.00 0.00 -0.02 0.03 0.01 13 1 -0.02 0.00 0.00 0.01 -0.00 -0.00 0.02 -0.02 -0.00 14 1 0.02 0.02 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 15 1 -0.01 -0.02 -0.00 0.01 0.01 -0.00 0.06 0.02 -0.00 16 8 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 17 1 0.04 -0.00 0.02 0.01 -0.00 0.01 0.07 -0.01 0.03 18 1 -0.06 0.01 -0.03 0.01 -0.01 -0.00 0.04 -0.00 0.01 19 6 0.01 0.05 0.02 0.02 0.04 0.02 0.02 -0.02 -0.02 20 6 0.06 -0.04 -0.06 0.05 -0.04 -0.05 -0.01 0.01 0.01 21 6 -0.05 -0.04 0.01 -0.04 -0.04 0.01 0.00 0.01 0.00 22 6 0.02 0.06 0.02 0.02 0.05 0.02 0.00 -0.02 -0.01 23 6 0.02 -0.05 -0.04 0.02 -0.04 -0.03 -0.01 0.01 0.01 24 6 -0.08 -0.03 0.03 -0.07 -0.02 0.03 0.01 0.01 -0.01 25 1 -0.21 0.09 0.18 -0.19 0.09 0.16 0.03 -0.01 -0.02 26 1 0.19 0.02 -0.11 0.16 0.02 -0.09 -0.06 -0.01 0.03 27 1 0.13 0.41 0.12 0.12 0.36 0.11 -0.02 -0.10 -0.03 28 1 -0.14 0.04 0.12 -0.13 0.04 0.11 0.01 0.00 -0.01 29 1 0.26 0.05 -0.17 0.24 0.04 -0.13 -0.08 -0.02 0.05 30 6 0.02 0.05 -0.04 0.00 -0.01 0.01 0.06 0.03 -0.04 31 6 0.00 -0.02 0.02 -0.00 -0.00 -0.00 -0.04 -0.08 0.07 32 6 -0.01 -0.00 0.01 0.00 0.00 -0.00 -0.06 0.04 -0.01 33 6 0.02 0.01 -0.02 0.00 -0.00 0.00 0.08 0.01 -0.03 34 6 -0.02 -0.02 0.02 -0.00 0.00 -0.00 -0.05 -0.05 0.05 35 6 -0.03 0.02 -0.01 0.00 -0.00 -0.00 -0.05 0.09 -0.05 36 1 -0.03 0.02 -0.01 0.01 0.01 -0.00 0.08 0.25 -0.30 37 1 0.05 -0.13 0.09 -0.01 0.01 -0.01 0.10 -0.26 0.21 38 1 0.14 0.00 -0.04 0.00 -0.00 0.00 0.57 -0.05 -0.10 39 1 -0.03 -0.02 0.02 0.01 0.01 -0.01 0.00 0.13 -0.11 40 1 0.09 -0.14 0.11 -0.01 0.01 -0.01 0.15 -0.34 0.28 41 6 -0.05 -0.07 -0.08 0.05 -0.00 0.04 0.02 0.04 0.04 42 6 0.02 -0.07 -0.01 -0.01 0.09 0.03 -0.01 0.02 -0.00 43 6 0.04 0.03 0.05 -0.05 -0.01 -0.06 -0.02 -0.01 -0.02 44 6 -0.04 0.00 -0.04 0.05 -0.03 0.03 0.01 0.00 0.01 45 6 0.01 -0.02 0.01 -0.02 0.06 0.00 -0.00 -0.01 -0.01 46 6 0.02 0.05 0.03 -0.05 -0.05 -0.06 0.00 -0.01 -0.00 47 1 -0.06 0.35 0.16 0.02 -0.35 -0.19 0.03 -0.12 -0.04 48 1 0.03 -0.01 -0.00 0.07 0.12 0.14 -0.03 -0.02 -0.03 49 1 -0.22 0.15 -0.15 0.33 -0.26 0.21 0.05 -0.02 0.03 50 1 0.01 0.28 0.13 -0.03 -0.22 -0.12 -0.00 -0.10 -0.05 51 1 0.01 -0.09 -0.05 0.13 0.19 0.19 -0.04 0.00 -0.03 82 83 84 A A A Frequencies -- 1118.4120 1133.7646 1193.4008 Red. masses -- 2.3607 1.6254 1.1005 Frc consts -- 1.7398 1.2310 0.9235 IR Inten -- 22.4894 3.0004 0.0527 Atom AN X Y Z X Y Z X Y Z 1 15 -0.01 -0.04 -0.02 -0.01 -0.00 -0.01 -0.00 0.00 0.00 2 6 0.01 0.01 -0.00 0.00 0.00 0.08 0.00 0.00 0.00 3 6 -0.02 -0.01 0.01 0.20 -0.03 -0.03 -0.00 -0.00 0.00 4 6 0.00 0.00 -0.00 0.01 0.01 -0.03 0.00 0.00 -0.00 5 6 -0.00 0.00 0.00 -0.01 -0.02 0.03 -0.00 -0.00 0.00 6 6 0.00 -0.00 -0.01 -0.02 0.02 0.01 0.00 -0.00 -0.00 7 6 -0.00 0.01 0.01 0.01 0.00 -0.02 -0.00 0.00 0.00 8 1 0.00 -0.03 0.01 -0.15 0.13 -0.01 -0.01 -0.00 0.00 9 1 0.02 0.00 -0.02 -0.36 0.16 0.04 0.02 -0.00 -0.01 10 1 -0.02 -0.02 0.01 0.13 0.23 -0.07 -0.01 -0.01 0.01 11 1 0.01 -0.01 -0.00 -0.03 0.03 0.01 0.00 -0.01 -0.00 12 1 -0.00 0.02 -0.00 0.14 -0.21 -0.06 0.00 0.00 -0.00 13 1 -0.01 0.01 0.00 -0.04 -0.08 0.01 -0.01 -0.00 0.00 14 1 0.05 0.03 -0.00 -0.31 -0.07 0.08 0.00 0.01 0.00 15 1 0.01 -0.00 -0.00 -0.14 -0.15 0.02 0.01 -0.00 -0.00 16 8 0.00 0.00 -0.00 -0.02 0.00 -0.00 0.00 0.00 -0.00 17 1 0.10 -0.01 0.05 -0.43 0.03 -0.09 -0.02 0.00 -0.01 18 1 -0.04 -0.00 -0.04 -0.47 0.05 -0.11 0.00 -0.00 -0.00 19 6 0.01 0.02 0.00 0.01 -0.00 -0.00 -0.00 -0.01 -0.00 20 6 0.03 -0.02 -0.03 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 21 6 -0.02 -0.02 0.01 -0.00 -0.00 0.00 0.03 -0.02 -0.03 22 6 0.01 0.03 0.01 -0.00 0.00 0.00 0.02 0.06 0.02 23 6 0.01 -0.02 -0.02 0.00 0.00 0.00 -0.04 -0.01 0.02 24 6 -0.03 -0.01 0.02 -0.00 0.00 -0.00 0.01 -0.01 -0.01 25 1 -0.11 0.05 0.08 0.01 -0.00 0.03 0.11 -0.10 -0.12 26 1 0.07 0.00 -0.04 -0.00 0.00 -0.00 -0.44 -0.18 0.19 27 1 0.06 0.19 0.05 0.00 0.00 0.00 0.19 0.59 0.17 28 1 -0.07 0.03 0.06 -0.00 -0.00 -0.00 0.28 -0.26 -0.31 29 1 0.12 0.02 -0.08 0.00 -0.00 0.01 -0.13 -0.06 0.06 30 6 -0.01 0.02 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 31 6 0.01 0.01 -0.02 -0.00 -0.01 0.01 -0.00 0.00 0.00 32 6 0.01 -0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 33 6 -0.01 0.00 0.00 0.01 0.00 -0.00 0.01 -0.00 -0.00 34 6 0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 35 6 0.01 -0.02 0.01 -0.00 0.00 -0.01 -0.00 -0.00 0.00 36 1 -0.03 -0.06 0.08 0.01 0.03 -0.00 -0.01 -0.01 0.01 37 1 -0.02 0.03 -0.03 0.00 -0.02 0.01 -0.03 0.04 -0.03 38 1 -0.10 0.01 0.02 0.05 -0.00 -0.01 0.08 -0.01 -0.01 39 1 -0.00 -0.04 0.02 -0.00 0.01 -0.01 -0.03 -0.03 0.04 40 1 -0.00 0.05 -0.02 0.01 -0.02 0.03 -0.01 0.01 -0.01 41 6 0.05 0.22 0.15 0.00 0.02 0.01 0.00 0.00 -0.00 42 6 -0.04 -0.02 -0.05 -0.00 0.00 -0.00 0.00 0.00 0.00 43 6 -0.01 -0.04 -0.03 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 44 6 -0.01 0.07 0.02 -0.00 0.00 0.00 -0.00 0.00 -0.00 45 6 0.01 -0.11 -0.04 0.00 -0.01 -0.00 0.00 0.00 0.00 46 6 0.06 -0.00 0.06 0.01 -0.00 0.00 0.00 -0.00 0.00 47 1 0.11 -0.17 -0.00 0.01 -0.03 -0.00 0.00 -0.00 -0.00 48 1 -0.24 -0.29 -0.32 -0.01 -0.01 -0.01 0.01 0.00 0.01 49 1 -0.17 0.20 -0.08 -0.00 0.00 -0.00 -0.01 0.01 -0.01 50 1 0.02 -0.24 -0.09 0.00 -0.02 -0.01 0.00 -0.02 -0.01 51 1 -0.33 -0.22 -0.38 -0.02 -0.01 -0.01 0.00 0.00 0.01 85 86 87 A A A Frequencies -- 1194.1130 1194.3295 1197.8440 Red. masses -- 1.0955 1.1000 1.8315 Frc consts -- 0.9204 0.9245 1.5483 IR Inten -- 1.2889 0.1433 2.7163 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 0.00 2 6 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.02 -0.04 -0.00 3 6 -0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.15 -0.03 4 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.04 -0.07 0.07 5 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.03 0.00 -0.11 6 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.04 0.02 0.11 7 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.05 -0.08 -0.05 8 1 -0.01 0.01 -0.00 -0.01 -0.00 0.00 0.35 0.01 -0.09 9 1 0.02 -0.01 0.00 0.01 -0.01 -0.00 -0.40 0.05 0.19 10 1 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.13 0.06 -0.12 11 1 -0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.13 0.17 0.04 12 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.10 -0.00 0.10 13 1 -0.01 0.02 0.00 -0.00 -0.00 0.00 0.16 0.13 -0.05 14 1 0.03 0.01 -0.00 -0.00 0.00 0.00 0.29 -0.08 -0.18 15 1 -0.02 -0.01 0.00 0.00 -0.00 -0.00 -0.32 0.07 0.06 16 8 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 17 1 -0.01 0.00 -0.01 -0.01 0.00 -0.00 0.34 0.02 0.04 18 1 -0.02 -0.00 -0.01 -0.01 0.00 -0.00 -0.29 0.07 0.01 19 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 20 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 21 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 22 6 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 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 1 -0.01 0.01 0.01 0.01 -0.00 -0.01 0.00 -0.01 -0.03 26 1 0.05 0.02 -0.02 -0.02 -0.01 0.01 -0.04 -0.02 0.02 27 1 -0.02 -0.07 -0.02 0.01 0.02 0.01 0.01 0.04 0.01 28 1 -0.03 0.03 0.04 0.01 -0.01 -0.01 0.00 -0.00 -0.00 29 1 0.02 0.01 -0.01 -0.01 -0.00 0.00 0.01 0.00 -0.00 30 6 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 31 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 32 6 -0.02 -0.02 0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 33 6 0.06 -0.01 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 34 6 -0.02 0.04 -0.02 0.00 -0.00 0.00 -0.00 -0.00 0.00 35 6 -0.01 -0.01 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 36 1 -0.11 -0.14 0.16 0.01 0.01 -0.01 0.00 0.00 0.02 37 1 -0.27 0.39 -0.26 0.02 -0.03 0.02 -0.00 0.00 -0.00 38 1 0.64 -0.08 -0.10 -0.05 0.01 0.01 -0.00 0.00 0.00 39 1 -0.20 -0.26 0.26 0.02 0.02 -0.02 0.00 0.00 -0.00 40 1 -0.06 0.09 -0.06 0.01 -0.01 0.01 0.00 -0.01 0.01 41 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 42 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 43 6 -0.00 0.00 0.00 -0.00 0.04 0.01 -0.00 0.00 0.00 44 6 0.00 -0.00 0.00 0.04 -0.03 0.03 0.00 -0.00 0.00 45 6 -0.00 -0.00 -0.00 -0.03 -0.02 -0.03 0.00 -0.00 0.00 46 6 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 0.00 47 1 -0.00 0.01 0.00 -0.04 0.18 0.07 -0.00 -0.01 0.00 48 1 -0.02 -0.02 -0.03 -0.29 -0.21 -0.37 0.00 0.00 0.00 49 1 0.03 -0.03 0.02 0.46 -0.37 0.29 -0.00 0.00 -0.00 50 1 -0.00 0.04 0.01 -0.06 0.45 0.13 -0.00 0.03 0.01 51 1 -0.01 -0.00 -0.01 -0.09 -0.06 -0.10 -0.02 -0.02 -0.02 88 89 90 A A A Frequencies -- 1205.8909 1220.3652 1222.0268 Red. masses -- 1.3930 1.1474 1.1567 Frc consts -- 1.1935 1.0068 1.0178 IR Inten -- 6.8198 7.8848 16.6278 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 0.15 -0.02 0.05 0.01 0.00 0.00 -0.01 0.00 -0.01 3 6 -0.04 0.02 0.01 -0.00 -0.01 0.00 0.01 0.00 0.02 4 6 -0.04 0.00 0.02 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 5 6 0.02 -0.03 -0.04 -0.00 -0.00 -0.00 0.00 0.00 0.00 6 6 0.02 0.02 -0.02 0.00 0.00 -0.00 0.00 -0.00 0.01 7 6 -0.04 -0.01 0.02 0.00 0.00 0.00 -0.00 -0.00 -0.01 8 1 -0.01 -0.02 0.02 -0.01 0.00 0.00 -0.04 0.03 -0.01 9 1 0.25 -0.14 0.00 0.00 0.00 -0.00 0.01 -0.02 0.02 10 1 -0.16 -0.22 0.09 -0.01 -0.02 0.01 0.03 0.02 -0.02 11 1 0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.03 -0.03 0.02 12 1 -0.16 0.19 0.06 0.00 -0.00 0.00 0.03 -0.03 -0.01 13 1 0.01 0.13 -0.00 -0.00 0.01 0.00 -0.03 0.04 0.01 14 1 0.35 0.11 -0.07 0.02 0.01 0.00 0.02 0.02 0.01 15 1 -0.10 0.02 0.02 -0.00 -0.00 0.00 -0.04 -0.03 -0.00 16 8 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 17 1 -0.43 0.09 -0.30 -0.04 0.00 -0.01 0.05 -0.01 0.02 18 1 -0.43 -0.01 -0.30 0.02 -0.01 -0.01 0.02 0.00 0.02 19 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 20 6 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 21 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 22 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.00 24 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.01 0.01 25 1 0.00 0.00 0.03 0.00 0.00 0.00 -0.05 0.05 0.06 26 1 0.02 0.01 -0.02 -0.00 -0.00 0.00 0.07 0.03 -0.03 27 1 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.01 0.01 0.00 28 1 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.06 -0.06 -0.07 29 1 -0.02 -0.01 0.01 -0.01 -0.00 0.00 -0.08 -0.04 0.04 30 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 31 6 0.00 -0.01 0.00 0.01 -0.02 0.02 0.02 -0.05 0.03 32 6 0.00 0.00 -0.00 0.01 0.02 -0.02 0.02 0.03 -0.03 33 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 34 6 -0.00 -0.00 0.00 -0.01 0.02 -0.01 -0.02 0.03 -0.02 35 6 0.00 0.00 -0.00 -0.01 -0.01 0.01 -0.03 -0.02 0.02 36 1 0.00 0.01 -0.00 -0.10 -0.13 0.14 -0.20 -0.24 0.28 37 1 0.01 -0.02 0.02 -0.09 0.13 -0.09 -0.17 0.25 -0.16 38 1 -0.02 0.00 0.00 -0.02 0.00 0.00 -0.04 0.01 0.00 39 1 0.02 0.03 -0.03 0.12 0.17 -0.17 0.23 0.32 -0.32 40 1 0.02 -0.02 0.02 0.11 -0.16 0.12 0.21 -0.31 0.21 41 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 42 6 0.00 0.00 0.00 -0.03 -0.02 -0.04 0.02 0.01 0.02 43 6 0.00 -0.00 -0.00 -0.00 0.04 0.02 0.00 -0.02 -0.01 44 6 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 45 6 -0.00 0.00 -0.00 0.03 0.02 0.03 -0.01 -0.01 -0.01 46 6 -0.00 -0.00 -0.00 0.01 -0.05 -0.01 -0.00 0.02 0.00 47 1 -0.00 0.01 0.00 0.08 -0.41 -0.15 -0.04 0.21 0.07 48 1 -0.01 -0.00 -0.01 0.23 0.16 0.30 -0.11 -0.08 -0.14 49 1 -0.00 0.00 -0.00 0.01 0.00 0.01 -0.01 0.00 -0.01 50 1 0.00 -0.04 -0.01 -0.05 0.44 0.13 0.03 -0.22 -0.07 51 1 0.02 0.02 0.03 -0.26 -0.18 -0.31 0.13 0.09 0.16 91 92 93 A A A Frequencies -- 1227.0787 1243.7653 1252.5868 Red. masses -- 1.1560 1.7975 1.4934 Frc consts -- 1.0255 1.6383 1.3805 IR Inten -- 2.2047 11.0109 2.0045 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 0.00 -0.00 -0.01 0.00 0.01 0.00 -0.00 0.00 2 6 0.00 -0.00 -0.00 0.04 -0.01 -0.03 0.01 -0.04 0.01 3 6 0.00 0.00 0.01 -0.04 0.04 0.19 -0.02 0.15 -0.03 4 6 -0.00 0.00 -0.01 -0.02 -0.01 -0.10 0.00 -0.04 0.01 5 6 0.00 -0.00 0.00 0.02 0.03 0.04 0.04 -0.00 0.07 6 6 0.00 0.00 -0.00 0.01 -0.02 0.05 -0.05 -0.04 -0.06 7 6 -0.00 -0.00 -0.00 -0.01 -0.02 -0.10 0.00 -0.02 0.01 8 1 -0.03 0.02 -0.00 -0.16 0.23 -0.08 -0.17 0.05 0.03 9 1 0.04 -0.02 0.00 0.16 -0.16 0.14 0.29 -0.13 -0.04 10 1 0.00 0.00 -0.00 0.26 0.23 -0.15 0.15 0.40 -0.06 11 1 -0.01 -0.02 0.01 -0.29 -0.24 0.14 0.03 -0.23 0.03 12 1 0.01 -0.00 -0.00 0.26 -0.26 -0.10 -0.10 0.39 -0.02 13 1 -0.02 0.02 0.01 -0.27 0.28 0.07 0.02 -0.30 -0.02 14 1 0.01 0.01 0.01 0.12 0.16 0.09 -0.32 -0.16 0.03 15 1 -0.02 -0.02 -0.00 -0.14 -0.23 -0.03 0.23 0.09 -0.04 16 8 0.00 -0.00 -0.00 0.01 -0.01 -0.04 0.00 -0.02 0.01 17 1 -0.02 0.00 -0.01 0.08 0.01 -0.05 0.19 0.04 -0.05 18 1 -0.01 0.00 0.00 -0.01 0.00 -0.05 -0.29 0.04 -0.06 19 6 -0.01 0.00 0.01 0.00 0.01 -0.00 -0.00 -0.00 -0.00 20 6 0.05 0.02 -0.02 -0.01 -0.00 0.00 0.00 0.00 -0.00 21 6 -0.03 0.02 0.03 0.00 -0.00 -0.00 -0.00 0.00 0.00 22 6 -0.01 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 23 6 -0.04 -0.01 0.02 -0.00 0.00 0.00 0.00 0.00 -0.00 24 6 0.03 -0.04 -0.04 -0.00 -0.00 0.00 -0.00 0.00 0.00 25 1 0.28 -0.27 -0.32 -0.01 0.01 0.01 -0.01 0.01 -0.00 26 1 -0.40 -0.16 0.17 0.02 0.01 -0.01 0.00 0.00 -0.00 27 1 -0.02 -0.02 0.00 -0.00 -0.01 -0.00 0.00 0.01 0.00 28 1 -0.27 0.26 0.31 0.01 -0.01 -0.01 0.00 -0.00 -0.01 29 1 0.41 0.18 -0.19 -0.03 -0.01 0.01 -0.00 -0.00 0.00 30 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 31 6 0.00 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 32 6 0.00 0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 33 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 34 6 -0.00 0.01 -0.00 0.00 -0.01 0.01 -0.00 0.00 -0.00 35 6 -0.01 -0.00 0.00 0.01 0.01 -0.01 -0.00 -0.00 0.00 36 1 -0.04 -0.05 0.06 0.05 0.07 -0.07 -0.00 -0.01 0.02 37 1 -0.03 0.04 -0.03 0.05 -0.08 0.05 -0.01 0.02 -0.01 38 1 -0.01 0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 39 1 0.05 0.07 -0.07 -0.03 -0.04 0.04 0.01 0.01 -0.01 40 1 0.04 -0.06 0.04 -0.04 0.06 -0.04 0.02 -0.02 0.02 41 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 42 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 43 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 44 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 45 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 46 6 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 47 1 -0.01 0.04 0.01 0.00 -0.05 -0.01 0.00 -0.01 -0.01 48 1 -0.02 -0.01 -0.02 0.02 0.02 0.03 0.02 0.01 0.02 49 1 -0.00 0.00 -0.00 0.01 -0.00 0.01 -0.00 0.00 -0.00 50 1 0.00 -0.04 -0.01 -0.00 0.03 0.01 -0.00 0.00 0.00 51 1 0.03 0.02 0.03 -0.02 -0.01 -0.03 -0.01 -0.01 -0.02 94 95 96 A A A Frequencies -- 1271.6104 1281.3400 1317.6965 Red. masses -- 1.4995 1.5474 3.6276 Frc consts -- 1.4286 1.4968 3.7111 IR Inten -- 14.0168 30.6694 8.2629 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.01 -0.01 -0.00 2 6 -0.06 -0.03 -0.01 -0.07 0.02 -0.02 -0.01 0.01 -0.00 3 6 0.12 0.10 0.01 0.15 -0.04 0.05 0.01 0.00 -0.00 4 6 0.04 0.01 -0.03 -0.07 0.01 0.02 0.01 0.01 0.00 5 6 -0.02 -0.06 -0.02 0.04 -0.05 -0.01 0.00 -0.01 -0.00 6 6 0.04 0.03 -0.01 -0.01 0.05 -0.06 -0.00 -0.00 -0.00 7 6 -0.07 -0.01 0.03 0.01 -0.03 -0.02 -0.01 0.00 0.00 8 1 -0.01 -0.02 0.03 -0.35 0.19 0.02 0.01 -0.01 -0.00 9 1 0.41 -0.21 -0.00 -0.04 -0.01 0.02 0.03 -0.01 -0.01 10 1 -0.24 -0.38 0.13 -0.13 0.01 0.09 0.01 0.02 -0.01 11 1 0.11 0.18 -0.07 -0.14 -0.31 0.10 0.01 0.01 -0.01 12 1 -0.04 -0.10 0.03 -0.28 0.48 0.08 -0.04 0.05 0.01 13 1 -0.20 0.36 0.07 0.05 -0.10 -0.02 0.01 -0.01 -0.00 14 1 -0.30 -0.08 0.05 0.41 0.17 -0.04 -0.03 -0.01 0.00 15 1 -0.20 -0.14 0.02 -0.12 -0.01 0.04 -0.08 -0.02 0.02 16 8 -0.01 -0.01 -0.00 -0.01 0.00 -0.01 -0.00 0.00 -0.00 17 1 0.27 -0.03 0.11 0.07 -0.07 0.17 0.03 -0.02 0.05 18 1 -0.13 0.07 0.11 0.16 0.04 0.17 -0.02 0.02 0.01 19 6 0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.11 0.29 0.08 20 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.11 -0.09 0.03 21 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.07 -0.10 -0.09 22 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.03 0.10 0.03 23 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.13 -0.06 0.05 24 6 -0.00 0.00 0.01 -0.00 0.00 0.00 0.06 -0.10 -0.09 25 1 -0.02 0.01 0.00 -0.01 0.01 0.01 0.19 -0.22 -0.24 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.25 0.10 -0.11 27 1 0.00 0.01 0.00 0.00 0.01 0.00 -0.04 -0.10 -0.03 28 1 0.01 -0.01 -0.01 0.00 -0.00 -0.00 -0.20 0.15 0.20 29 1 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.38 -0.21 0.15 30 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.13 -0.02 -0.02 31 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.04 0.02 -0.01 32 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.03 -0.03 0.03 33 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.03 -0.00 -0.01 34 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.03 0.04 -0.02 35 6 0.00 0.00 -0.00 0.00 0.01 -0.01 -0.03 -0.01 0.02 36 1 0.02 0.02 -0.00 0.01 0.01 -0.02 -0.13 -0.13 0.15 37 1 0.01 -0.01 0.01 0.02 -0.03 0.02 0.07 -0.13 0.08 38 1 0.00 -0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 39 1 -0.01 -0.01 0.01 -0.01 -0.01 0.01 0.07 0.11 -0.10 40 1 -0.01 0.01 -0.01 -0.02 0.03 -0.02 -0.13 0.16 -0.09 41 6 0.01 -0.00 0.00 0.00 0.00 0.00 -0.04 0.04 -0.03 42 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.02 0.00 0.02 43 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.03 -0.01 44 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.01 45 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.02 0.01 0.02 46 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.02 -0.00 47 1 0.00 -0.01 -0.01 0.00 -0.01 -0.00 0.02 -0.08 -0.03 48 1 0.02 0.02 0.03 0.01 0.00 0.01 -0.04 -0.03 -0.05 49 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 0.01 50 1 -0.00 0.00 -0.00 -0.00 0.01 0.00 -0.01 0.06 0.02 51 1 -0.02 -0.01 -0.03 -0.01 -0.01 -0.01 0.05 0.02 0.05 97 98 99 A A A Frequencies -- 1325.4921 1330.5038 1334.7349 Red. masses -- 1.3620 2.9277 3.3722 Frc consts -- 1.4099 3.0535 3.5396 IR Inten -- 1.8164 1.9984 1.5770 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 -0.01 0.01 0.01 -0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.06 -0.03 -0.00 -0.00 0.00 0.00 -0.01 0.01 4 6 -0.10 -0.05 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 5 6 0.01 0.02 0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 6 6 0.01 0.04 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 7 6 0.09 -0.06 0.01 -0.00 0.00 -0.00 -0.01 0.01 -0.00 8 1 -0.35 0.12 0.06 0.03 -0.01 -0.01 0.03 -0.01 -0.01 9 1 -0.22 0.06 0.04 0.00 -0.00 0.00 0.01 -0.00 0.00 10 1 -0.23 -0.26 0.13 0.01 0.01 -0.01 0.02 0.01 -0.01 11 1 0.04 0.01 -0.00 -0.01 -0.01 0.01 -0.02 -0.02 0.01 12 1 0.21 -0.26 -0.07 -0.00 0.01 0.00 -0.00 -0.00 0.00 13 1 -0.19 0.18 0.05 -0.02 0.02 0.01 0.03 -0.04 -0.01 14 1 0.10 0.03 -0.01 -0.01 0.00 0.01 0.02 0.01 -0.00 15 1 0.62 0.15 -0.12 0.01 0.01 -0.00 -0.04 -0.01 0.01 16 8 -0.00 -0.01 0.01 -0.01 0.00 -0.00 -0.01 -0.00 -0.01 17 1 0.05 0.02 -0.01 -0.01 0.01 -0.02 -0.04 -0.01 -0.00 18 1 -0.06 0.00 -0.01 -0.01 -0.00 -0.01 0.02 -0.00 0.01 19 6 0.00 0.01 0.00 -0.04 -0.09 -0.02 0.03 0.07 0.02 20 6 -0.00 -0.00 0.00 0.04 0.03 -0.01 -0.04 -0.02 0.01 21 6 0.00 -0.00 -0.00 -0.02 0.04 0.03 0.02 -0.03 -0.03 22 6 0.00 0.00 0.00 -0.01 -0.04 -0.01 0.01 0.03 0.01 23 6 -0.01 -0.00 0.00 0.04 0.02 -0.02 -0.04 -0.02 0.02 24 6 0.00 -0.00 -0.00 -0.02 0.03 0.03 0.02 -0.03 -0.03 25 1 0.01 -0.01 -0.01 -0.05 0.06 0.07 0.02 -0.03 -0.03 26 1 0.01 0.00 -0.01 -0.08 -0.03 0.04 0.06 0.03 -0.03 27 1 -0.00 -0.00 -0.00 0.01 0.03 0.01 -0.01 -0.04 -0.01 28 1 -0.01 0.01 0.01 0.07 -0.06 -0.07 -0.04 0.03 0.04 29 1 -0.02 -0.01 0.01 0.11 0.06 -0.04 -0.05 -0.03 0.02 30 6 0.01 -0.00 -0.00 0.28 -0.04 -0.04 -0.04 0.01 0.01 31 6 -0.00 0.00 -0.00 -0.08 0.06 -0.03 0.01 -0.01 0.00 32 6 -0.00 -0.00 0.00 -0.08 -0.07 0.08 0.01 0.01 -0.01 33 6 0.00 0.00 -0.00 0.08 -0.01 -0.01 -0.01 0.00 0.00 34 6 -0.00 0.00 -0.00 -0.08 0.09 -0.05 0.01 -0.01 0.01 35 6 -0.00 -0.00 0.00 -0.07 -0.03 0.04 0.01 0.01 -0.01 36 1 -0.00 -0.00 0.01 -0.25 -0.25 0.29 0.05 0.05 -0.05 37 1 -0.00 0.00 -0.00 0.18 -0.31 0.19 -0.03 0.05 -0.03 38 1 -0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 39 1 0.00 0.00 -0.00 0.14 0.22 -0.21 -0.02 -0.03 0.03 40 1 -0.00 0.00 -0.00 -0.28 0.36 -0.22 0.05 -0.06 0.05 41 6 0.00 -0.00 0.00 0.05 -0.04 0.03 0.23 -0.17 0.13 42 6 -0.00 -0.00 -0.00 -0.02 -0.01 -0.02 -0.09 -0.02 -0.10 43 6 -0.00 0.00 0.00 -0.01 0.03 0.01 -0.03 0.15 0.04 44 6 0.00 -0.00 0.00 0.02 -0.01 0.01 0.08 -0.06 0.05 45 6 -0.00 -0.00 -0.00 -0.02 -0.01 -0.02 -0.11 -0.04 -0.11 46 6 -0.00 0.00 0.00 -0.01 0.03 0.00 -0.04 0.12 0.01 47 1 -0.00 0.01 0.00 -0.02 0.09 0.03 -0.11 0.45 0.13 48 1 0.00 0.00 0.00 0.05 0.04 0.06 0.24 0.20 0.28 49 1 -0.00 0.00 -0.00 -0.01 0.01 -0.01 -0.02 0.02 -0.02 50 1 0.00 -0.01 -0.00 0.01 -0.06 -0.02 0.04 -0.35 -0.12 51 1 -0.00 -0.00 -0.00 -0.06 -0.03 -0.07 -0.28 -0.15 -0.31 100 101 102 A A A Frequencies -- 1342.1859 1355.7337 1361.6930 Red. masses -- 1.2541 1.4037 1.9343 Frc consts -- 1.3311 1.5201 2.1132 IR Inten -- 3.9514 0.6932 0.3986 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 0.01 0.01 0.00 0.01 -0.00 0.00 0.00 -0.00 3 6 0.00 -0.04 -0.06 -0.01 -0.04 0.02 0.01 -0.00 0.01 4 6 -0.01 0.03 -0.01 -0.02 0.02 -0.01 -0.01 0.00 -0.00 5 6 0.06 -0.09 0.02 0.07 -0.07 -0.03 0.01 -0.00 -0.01 6 6 0.01 0.04 0.03 -0.10 -0.09 0.04 -0.01 -0.01 0.00 7 6 -0.04 0.01 -0.02 0.05 0.02 0.01 0.01 0.00 -0.00 8 1 0.46 -0.12 -0.08 -0.26 0.09 0.04 -0.07 0.02 0.01 9 1 -0.12 0.03 0.02 0.04 0.05 -0.07 0.02 -0.00 -0.01 10 1 0.07 0.07 -0.04 0.15 0.25 -0.10 0.02 0.03 -0.01 11 1 -0.29 -0.26 0.16 0.41 0.52 -0.23 0.07 0.08 -0.04 12 1 -0.12 0.26 0.03 -0.12 0.22 0.04 -0.01 0.01 0.00 13 1 -0.33 0.42 0.11 -0.21 0.40 0.06 -0.00 0.03 -0.00 14 1 -0.17 0.01 0.06 0.02 0.06 0.03 0.04 0.02 -0.00 15 1 0.33 0.06 -0.05 0.05 0.03 -0.01 -0.02 -0.01 0.00 16 8 -0.00 0.00 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 17 1 -0.06 -0.00 0.00 -0.05 -0.01 0.00 -0.01 -0.01 0.01 18 1 0.02 -0.01 -0.00 0.07 -0.01 0.00 0.00 0.01 0.01 19 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 20 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 21 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 6 -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 0.01 -0.00 -0.01 25 1 0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.02 0.02 0.02 26 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 27 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.02 -0.00 28 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 29 1 0.00 0.00 -0.00 0.01 0.00 -0.00 0.03 0.02 -0.01 30 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.01 31 6 -0.00 0.01 -0.00 0.01 -0.01 0.01 -0.05 0.11 -0.07 32 6 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.03 -0.05 0.05 33 6 0.01 0.00 -0.00 -0.01 0.00 0.00 0.13 -0.01 -0.02 34 6 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.02 0.06 -0.04 35 6 -0.00 -0.01 0.01 0.01 0.01 -0.01 -0.06 -0.11 0.10 36 1 0.02 0.02 -0.02 -0.02 -0.03 0.03 0.27 0.31 -0.34 37 1 -0.01 0.03 -0.02 0.01 -0.02 0.01 -0.10 0.18 -0.12 38 1 -0.02 0.00 0.00 0.03 -0.00 -0.00 -0.29 0.04 0.04 39 1 -0.01 -0.01 0.01 0.00 0.01 -0.01 -0.06 -0.10 0.10 40 1 0.03 -0.04 0.02 -0.03 0.04 -0.03 0.30 -0.41 0.27 41 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 42 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.03 0.03 43 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.01 44 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.03 0.03 -0.02 45 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 0.01 46 6 -0.00 0.01 0.00 -0.00 0.01 0.00 0.00 -0.05 -0.02 47 1 0.00 -0.01 -0.00 0.00 -0.01 -0.00 -0.04 0.19 0.06 48 1 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 0.04 0.04 0.06 49 1 -0.01 0.01 -0.01 -0.01 0.00 -0.00 0.08 -0.06 0.05 50 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.07 -0.02 51 1 0.01 0.01 0.02 0.00 0.00 0.01 -0.12 -0.07 -0.15 103 104 105 A A A Frequencies -- 1366.2712 1370.3611 1379.1819 Red. masses -- 1.7096 1.5394 1.7467 Frc consts -- 1.8802 1.7033 1.9576 IR Inten -- 0.9896 0.3852 4.1747 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 -0.03 0.00 0.00 3 6 0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.14 -0.01 -0.02 4 6 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.13 -0.05 0.02 5 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.06 0.01 6 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.06 0.02 7 6 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.12 0.06 0.01 8 1 0.05 -0.03 -0.01 -0.01 0.00 0.00 0.36 -0.10 -0.05 9 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.41 -0.14 -0.09 10 1 0.01 0.01 -0.01 -0.01 -0.01 0.01 0.21 0.18 -0.12 11 1 -0.01 -0.01 0.01 -0.01 -0.01 0.01 0.09 0.12 -0.06 12 1 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.18 -0.21 -0.06 13 1 -0.01 0.01 0.00 0.00 -0.00 -0.00 0.07 -0.11 -0.03 14 1 0.01 0.00 -0.00 -0.01 -0.01 0.00 0.43 0.12 -0.09 15 1 0.06 0.02 -0.01 -0.01 -0.00 0.00 0.37 0.10 -0.06 16 8 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 17 1 -0.01 -0.00 0.00 0.02 -0.00 0.01 -0.01 -0.04 0.08 18 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.03 0.05 0.08 19 6 -0.00 -0.00 0.00 -0.01 -0.03 -0.01 0.00 -0.00 0.00 20 6 0.00 0.00 -0.00 -0.10 -0.03 0.05 -0.00 -0.00 0.00 21 6 0.00 0.00 0.00 0.03 -0.02 -0.03 0.00 -0.00 -0.00 22 6 -0.00 -0.00 0.00 0.03 0.11 0.03 0.00 0.00 0.00 23 6 0.00 0.00 -0.00 -0.04 -0.00 0.02 -0.00 -0.00 0.00 24 6 0.00 0.00 0.00 0.08 -0.05 -0.07 0.00 -0.00 -0.00 25 1 -0.00 0.00 0.00 -0.33 0.34 0.37 -0.01 0.01 0.01 26 1 -0.00 -0.00 0.00 -0.20 -0.07 0.09 -0.00 -0.00 0.00 27 1 -0.00 0.00 -0.00 -0.09 -0.28 -0.08 -0.00 -0.01 -0.00 28 1 0.00 -0.00 -0.00 0.13 -0.11 -0.15 0.00 -0.00 -0.00 29 1 0.01 0.00 -0.00 0.53 0.24 -0.23 0.01 0.01 -0.01 30 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 31 6 0.02 -0.03 0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 32 6 0.01 0.02 -0.02 -0.00 0.00 0.00 0.00 0.00 -0.00 33 6 -0.04 0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 34 6 0.01 -0.02 0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 35 6 0.02 0.03 -0.03 0.00 0.00 -0.00 -0.00 -0.00 -0.00 36 1 -0.09 -0.10 0.11 -0.02 -0.02 0.02 -0.00 -0.00 0.00 37 1 0.03 -0.06 0.04 0.01 -0.02 0.01 -0.00 0.00 -0.00 38 1 0.09 -0.01 -0.01 0.02 -0.00 -0.00 0.00 0.00 -0.00 39 1 0.02 0.03 -0.03 0.01 0.01 -0.01 -0.00 -0.00 -0.00 40 1 -0.10 0.14 -0.09 -0.02 0.02 -0.02 -0.00 0.00 -0.00 41 6 0.01 -0.00 0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 42 6 0.06 0.07 0.09 0.00 -0.00 0.00 -0.00 -0.00 -0.00 43 6 -0.00 -0.05 -0.02 0.00 -0.01 -0.00 0.00 -0.00 0.00 44 6 -0.09 0.07 -0.05 -0.00 0.00 -0.00 0.00 -0.00 0.00 45 6 0.02 0.03 0.04 0.00 0.00 0.00 0.00 -0.00 -0.00 46 6 0.00 -0.13 -0.05 0.00 -0.00 -0.00 -0.00 0.00 0.00 47 1 -0.10 0.53 0.16 0.00 -0.02 -0.01 0.01 -0.04 -0.01 48 1 0.13 0.11 0.16 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 49 1 0.21 -0.17 0.13 -0.01 0.01 -0.01 -0.01 0.01 -0.01 50 1 0.02 -0.18 -0.06 -0.00 0.02 0.01 -0.00 0.02 0.01 51 1 -0.34 -0.21 -0.43 0.02 0.01 0.02 0.02 0.01 0.03 106 107 108 A A A Frequencies -- 1475.1324 1475.9457 1481.4288 Red. masses -- 2.0672 1.1533 2.1014 Frc consts -- 2.6503 1.4802 2.7172 IR Inten -- 12.8469 8.1741 15.8864 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 2 6 0.01 -0.00 -0.01 0.07 -0.01 -0.07 0.01 -0.00 -0.01 3 6 -0.00 0.00 -0.00 -0.04 0.01 -0.00 -0.00 0.00 -0.00 4 6 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 5 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 0.01 -0.00 -0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 -0.00 -0.02 0.00 0.00 -0.00 -0.00 9 1 -0.00 0.00 -0.00 -0.01 0.00 0.02 -0.00 0.00 -0.00 10 1 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.00 -0.00 11 1 0.00 -0.00 0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 12 1 0.00 -0.00 -0.00 0.01 -0.01 -0.00 0.00 0.00 -0.01 13 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 14 1 -0.00 0.00 0.01 -0.02 0.00 0.03 0.00 -0.00 -0.00 15 1 -0.00 0.01 -0.00 0.00 0.03 -0.01 0.01 0.00 -0.00 16 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 17 1 -0.03 -0.03 0.03 -0.31 -0.43 0.45 -0.04 -0.05 0.06 18 1 -0.01 0.03 0.04 -0.25 0.44 0.49 -0.03 0.05 0.06 19 6 -0.03 -0.11 -0.04 0.00 0.00 -0.00 0.01 0.04 0.01 20 6 -0.05 0.06 0.06 -0.00 -0.00 -0.00 0.02 -0.02 -0.02 21 6 0.11 -0.03 -0.09 -0.00 0.00 0.00 -0.04 0.01 0.03 22 6 -0.02 -0.08 -0.02 0.00 0.00 -0.00 0.01 0.03 0.01 23 6 -0.12 -0.01 0.08 0.00 -0.00 -0.00 0.04 0.00 -0.03 24 6 0.07 0.05 -0.02 -0.00 0.00 0.00 -0.02 -0.02 0.01 25 1 0.02 0.11 0.04 0.00 -0.01 -0.01 -0.01 -0.04 -0.02 26 1 0.38 0.21 -0.13 0.00 -0.00 -0.00 -0.13 -0.08 0.05 27 1 0.17 0.51 0.15 -0.00 -0.01 -0.01 -0.06 -0.18 -0.05 28 1 -0.19 0.28 0.26 0.02 -0.01 -0.02 0.06 -0.09 -0.08 29 1 0.12 0.14 -0.01 0.01 0.00 -0.01 -0.06 -0.05 0.01 30 6 -0.05 0.00 0.01 0.01 0.00 -0.00 -0.13 0.02 0.02 31 6 0.02 0.02 -0.02 -0.00 -0.01 0.01 0.06 0.05 -0.05 32 6 -0.01 -0.04 0.03 0.00 0.01 -0.01 -0.01 -0.11 0.09 33 6 -0.03 0.00 0.01 0.01 0.00 -0.00 -0.10 0.01 0.01 34 6 -0.01 0.04 -0.03 0.00 -0.01 0.01 -0.01 0.11 -0.09 35 6 0.02 -0.02 0.01 -0.01 0.00 -0.00 0.06 -0.07 0.04 36 1 0.05 -0.00 -0.01 -0.01 -0.00 0.00 0.14 0.02 -0.06 37 1 0.11 -0.12 0.07 -0.02 0.03 -0.02 0.27 -0.29 0.16 38 1 0.22 -0.03 -0.03 -0.04 0.01 0.01 0.57 -0.06 -0.09 39 1 0.10 0.09 -0.10 -0.02 -0.02 0.02 0.27 0.24 -0.26 40 1 0.05 -0.02 -0.00 -0.01 0.01 -0.00 0.14 -0.05 0.01 41 6 0.02 -0.01 0.01 0.00 -0.00 0.00 -0.02 0.01 -0.01 42 6 -0.01 0.02 0.00 -0.00 0.00 -0.00 0.01 -0.02 -0.00 43 6 -0.00 -0.03 -0.02 -0.00 -0.00 -0.00 0.01 0.03 0.02 44 6 0.01 -0.01 0.01 0.00 -0.00 0.00 -0.02 0.01 -0.01 45 6 0.01 0.02 0.02 0.00 0.00 0.00 -0.01 -0.02 -0.02 46 6 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 0.01 0.01 0.02 47 1 -0.02 0.03 -0.00 0.00 0.00 -0.00 0.02 -0.04 0.00 48 1 -0.06 -0.02 -0.07 -0.01 -0.00 -0.01 0.06 0.02 0.06 49 1 -0.09 0.07 -0.05 -0.01 0.01 -0.01 0.09 -0.07 0.06 50 1 -0.02 0.09 0.02 -0.00 0.01 0.00 0.02 -0.10 -0.02 51 1 -0.02 0.01 -0.01 -0.00 0.00 0.00 0.03 -0.01 0.02 109 110 111 A A A Frequencies -- 1482.6981 1504.3356 1516.8824 Red. masses -- 2.1124 1.0887 1.0894 Frc consts -- 2.7361 1.4516 1.4769 IR Inten -- 10.0520 0.6730 2.7628 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 -0.01 0.04 0.02 0.01 -0.02 -0.01 5 6 -0.00 -0.00 -0.00 -0.01 -0.01 0.01 0.04 0.03 -0.02 6 6 -0.00 0.00 0.00 0.01 -0.02 -0.01 -0.01 0.02 0.00 7 6 -0.00 -0.00 0.00 0.02 0.05 -0.04 0.01 0.04 -0.03 8 1 0.01 0.02 -0.00 -0.20 -0.49 0.01 -0.14 -0.40 0.01 9 1 -0.00 0.00 -0.02 0.01 -0.11 0.49 0.01 -0.09 0.39 10 1 0.00 -0.00 -0.00 -0.05 0.14 0.18 0.05 -0.10 -0.16 11 1 0.00 -0.00 0.00 -0.18 0.12 -0.07 0.16 -0.10 0.05 12 1 0.00 0.00 -0.00 0.06 0.08 -0.15 -0.17 -0.17 0.41 13 1 0.00 0.00 0.00 0.14 0.09 0.05 -0.40 -0.23 -0.13 14 1 0.00 0.00 0.01 0.01 -0.17 -0.33 -0.01 0.11 0.21 15 1 -0.00 0.01 -0.00 0.14 -0.34 0.09 -0.07 0.23 -0.06 16 8 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 17 1 -0.00 0.01 -0.02 -0.01 -0.01 0.01 0.00 0.01 -0.01 18 1 0.01 -0.01 -0.01 0.00 0.01 0.01 0.01 -0.01 -0.01 19 6 0.01 0.03 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 20 6 0.01 -0.02 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 21 6 -0.03 0.01 0.02 0.00 0.00 0.00 -0.00 0.00 0.00 22 6 0.01 0.02 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 23 6 0.03 -0.00 -0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 24 6 -0.02 -0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 25 1 0.00 -0.04 -0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 1 -0.09 -0.06 0.03 0.00 0.00 -0.00 -0.00 -0.00 0.00 27 1 -0.05 -0.14 -0.04 0.00 0.00 0.00 -0.00 -0.00 0.00 28 1 0.05 -0.08 -0.07 0.00 0.00 -0.00 0.00 -0.00 -0.00 29 1 -0.04 -0.04 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 30 6 -0.02 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 31 6 0.01 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 32 6 -0.00 -0.01 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 33 6 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 34 6 -0.00 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 35 6 0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 36 1 0.02 0.01 -0.01 0.00 0.01 0.01 -0.00 -0.00 -0.00 37 1 0.04 -0.04 0.02 -0.00 0.00 -0.00 0.00 -0.01 0.00 38 1 0.08 -0.01 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 39 1 0.04 0.03 -0.03 0.00 0.00 -0.00 0.00 -0.00 0.00 40 1 0.02 -0.01 0.00 -0.00 0.01 -0.00 0.00 -0.01 0.00 41 6 0.11 -0.07 0.06 0.00 0.00 0.00 0.00 0.00 0.00 42 6 -0.03 0.09 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 43 6 -0.03 -0.12 -0.08 0.00 -0.00 -0.00 0.00 -0.00 -0.00 44 6 0.07 -0.06 0.05 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.04 0.11 0.08 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 46 6 -0.06 -0.03 -0.07 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 47 1 -0.11 0.17 -0.02 -0.00 0.00 0.01 -0.00 0.01 0.01 48 1 -0.28 -0.10 -0.30 0.00 0.00 0.00 0.01 0.01 0.01 49 1 -0.42 0.34 -0.27 -0.01 0.01 -0.00 -0.00 0.00 0.00 50 1 -0.11 0.44 0.08 -0.00 0.02 0.00 -0.00 0.01 0.00 51 1 -0.11 0.05 -0.09 0.01 0.01 0.01 0.01 0.01 0.01 112 113 114 A A A Frequencies -- 1518.4313 1527.2505 1532.6999 Red. masses -- 1.0896 1.9938 1.9652 Frc consts -- 1.4802 2.7401 2.7200 IR Inten -- 2.9705 10.7399 4.7289 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 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 4 6 0.01 -0.05 -0.02 0.00 -0.00 -0.00 0.00 0.00 -0.00 5 6 -0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 6 6 0.04 -0.04 -0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 7 6 0.00 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 8 1 -0.03 -0.09 -0.00 -0.00 0.01 -0.00 0.01 0.02 -0.00 9 1 0.00 -0.02 0.08 0.00 0.00 -0.01 -0.00 0.01 -0.02 10 1 -0.12 0.26 0.41 -0.01 0.01 0.02 0.00 -0.00 -0.00 11 1 -0.40 0.26 -0.14 -0.02 0.01 -0.01 0.00 -0.00 0.00 12 1 0.04 0.04 -0.11 -0.01 -0.01 0.02 0.00 0.00 -0.01 13 1 0.10 0.05 0.03 -0.02 -0.01 -0.01 0.01 0.00 0.00 14 1 -0.01 0.22 0.42 0.00 0.02 0.03 0.00 0.00 0.00 15 1 -0.15 0.45 -0.11 -0.02 0.02 -0.01 -0.00 0.00 0.00 16 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 17 1 0.01 0.01 -0.01 0.01 0.01 -0.01 0.01 0.02 -0.02 18 1 -0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.01 -0.02 -0.02 19 6 0.00 0.00 0.00 -0.01 -0.00 0.01 0.08 -0.00 -0.05 20 6 -0.00 -0.00 -0.00 0.01 0.01 -0.00 -0.09 -0.07 0.02 21 6 0.00 -0.00 -0.00 0.01 -0.01 -0.01 -0.04 0.08 0.06 22 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.07 0.00 -0.04 23 6 0.00 -0.00 -0.00 0.01 0.01 -0.00 -0.08 -0.08 0.01 24 6 -0.00 0.00 0.00 0.01 -0.01 -0.01 -0.05 0.09 0.07 25 1 0.00 -0.00 0.00 -0.05 0.04 0.05 0.30 -0.23 -0.30 26 1 -0.00 -0.00 0.00 -0.04 -0.01 0.02 0.32 0.08 -0.17 27 1 -0.00 -0.00 -0.00 -0.01 0.02 0.01 0.06 -0.04 -0.06 28 1 0.00 -0.00 -0.00 -0.04 0.03 0.04 0.25 -0.18 -0.25 29 1 -0.00 -0.00 0.00 -0.05 -0.02 0.03 0.37 0.11 -0.19 30 6 -0.00 -0.00 0.00 0.01 0.09 -0.07 -0.00 0.01 -0.01 31 6 -0.00 0.00 -0.00 0.09 -0.09 0.05 0.01 -0.01 0.00 32 6 0.00 0.00 -0.00 -0.09 -0.04 0.06 -0.01 -0.01 0.01 33 6 0.00 -0.00 0.00 -0.01 0.07 -0.05 -0.01 0.01 -0.00 34 6 -0.00 0.00 -0.00 0.10 -0.07 0.03 0.01 -0.01 0.00 35 6 0.00 0.00 -0.00 -0.10 -0.06 0.08 -0.01 -0.01 0.01 36 1 -0.01 -0.01 -0.00 0.17 0.30 -0.30 0.02 0.03 -0.03 37 1 0.00 -0.01 0.01 -0.16 0.34 -0.23 -0.01 0.03 -0.02 38 1 -0.00 -0.00 0.00 0.01 0.08 -0.07 0.01 0.01 -0.01 39 1 -0.00 -0.01 0.01 0.15 0.30 -0.28 0.02 0.03 -0.03 40 1 0.01 -0.01 0.01 -0.22 0.40 -0.28 -0.02 0.03 -0.03 41 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.04 0.03 42 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.04 -0.01 -0.04 43 6 0.00 -0.00 0.00 0.00 -0.01 -0.00 0.02 -0.05 0.00 44 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.03 0.02 45 6 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.04 -0.01 -0.04 46 6 0.00 -0.00 0.00 0.00 -0.01 -0.00 0.02 -0.05 -0.00 47 1 0.00 0.00 0.00 -0.00 0.02 0.01 -0.01 0.19 0.08 48 1 0.00 0.00 0.00 0.01 0.01 0.01 0.11 0.10 0.14 49 1 0.00 -0.00 0.00 -0.00 0.01 0.00 0.03 0.03 0.04 50 1 0.00 0.00 0.00 -0.00 0.02 0.01 -0.00 0.18 0.07 51 1 0.00 0.00 0.00 0.01 0.01 0.02 0.13 0.11 0.17 115 116 117 A A A Frequencies -- 1534.5093 1543.6366 1628.4091 Red. masses -- 2.0005 1.1049 4.9039 Frc consts -- 2.7754 1.5512 7.6617 IR Inten -- 7.2476 3.4890 0.4032 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 -0.00 -0.00 -0.00 4 6 0.00 -0.00 -0.00 -0.01 0.03 0.01 0.00 0.00 0.00 5 6 -0.00 -0.00 0.00 0.05 0.03 -0.02 0.00 0.00 0.00 6 6 -0.00 0.00 0.00 0.04 -0.03 -0.02 0.00 -0.00 -0.00 7 6 -0.00 -0.00 0.00 -0.01 -0.02 0.02 0.00 0.00 0.00 8 1 0.01 0.02 -0.00 0.07 0.20 -0.00 0.00 -0.00 0.00 9 1 -0.01 0.01 -0.03 -0.00 0.04 -0.20 0.00 -0.00 0.00 10 1 0.01 -0.01 -0.02 -0.08 0.21 0.33 -0.00 0.00 0.00 11 1 0.02 -0.01 0.01 -0.32 0.21 -0.12 -0.00 0.00 -0.00 12 1 0.01 0.01 -0.03 -0.16 -0.18 0.41 -0.00 -0.00 0.00 13 1 0.03 0.02 0.01 -0.39 -0.23 -0.14 -0.00 -0.00 -0.00 14 1 -0.00 0.00 0.00 0.01 -0.11 -0.23 -0.00 -0.00 -0.00 15 1 0.00 0.00 -0.00 0.08 -0.23 0.06 0.00 -0.00 0.00 16 8 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 17 1 -0.00 -0.01 0.01 -0.01 -0.01 0.01 -0.01 0.00 -0.01 18 1 -0.00 0.01 0.01 -0.00 0.01 0.01 0.01 -0.00 0.00 19 6 -0.04 0.00 0.03 -0.00 -0.00 0.00 -0.08 -0.17 -0.04 20 6 0.04 0.03 -0.01 0.00 0.00 -0.00 0.14 0.13 -0.03 21 6 0.02 -0.04 -0.03 0.00 -0.00 -0.00 -0.03 -0.17 -0.07 22 6 -0.04 -0.01 0.02 -0.00 0.00 0.00 0.10 0.30 0.08 23 6 0.04 0.04 -0.01 0.00 0.00 -0.00 -0.11 -0.16 -0.01 24 6 0.02 -0.04 -0.04 0.00 -0.00 -0.00 -0.02 0.12 0.07 25 1 -0.15 0.11 0.15 -0.00 0.00 0.00 0.19 -0.07 -0.15 26 1 -0.16 -0.04 0.09 -0.00 -0.00 0.00 0.14 -0.07 -0.13 27 1 -0.03 0.03 0.04 -0.00 0.00 0.00 -0.14 -0.45 -0.13 28 1 -0.12 0.09 0.13 -0.00 0.00 0.00 -0.17 -0.06 0.08 29 1 -0.19 -0.06 0.10 -0.00 -0.00 0.00 -0.30 -0.06 0.17 30 6 -0.00 -0.01 0.01 0.00 -0.00 0.00 -0.10 0.01 0.02 31 6 -0.01 0.01 -0.00 -0.00 0.00 -0.00 0.07 -0.04 0.02 32 6 0.01 0.01 -0.01 0.00 -0.00 -0.00 -0.10 -0.02 0.04 33 6 0.00 -0.01 0.01 -0.00 -0.00 0.00 0.17 -0.01 -0.03 34 6 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.09 0.02 0.00 35 6 0.01 0.01 -0.01 0.00 -0.00 -0.00 0.07 0.03 -0.04 36 1 -0.02 -0.03 0.03 -0.00 -0.00 0.01 -0.02 -0.09 0.08 37 1 0.02 -0.04 0.02 0.00 -0.01 0.00 -0.05 -0.05 0.06 38 1 -0.00 -0.01 0.01 0.00 -0.00 -0.00 -0.25 0.03 0.04 39 1 -0.02 -0.03 0.03 -0.00 -0.00 0.00 -0.03 0.09 -0.07 40 1 0.02 -0.05 0.03 0.00 -0.01 0.00 -0.04 0.13 -0.10 41 6 0.02 0.08 0.05 0.00 0.00 0.00 0.01 -0.01 0.01 42 6 -0.08 -0.02 -0.09 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 43 6 0.05 -0.11 -0.00 0.00 -0.00 0.00 0.01 -0.02 0.00 44 6 0.02 0.06 0.04 0.00 0.00 0.00 -0.03 0.03 -0.02 45 6 -0.08 -0.01 -0.08 -0.00 -0.00 -0.00 0.01 -0.01 0.01 46 6 0.05 -0.11 -0.00 0.00 -0.00 0.00 -0.01 0.02 0.00 47 1 -0.02 0.37 0.16 0.00 0.01 0.00 -0.00 -0.03 -0.01 48 1 0.21 0.20 0.28 0.00 0.00 0.01 0.01 -0.02 0.00 49 1 0.04 0.06 0.07 0.00 0.00 0.00 0.04 -0.03 0.03 50 1 -0.01 0.36 0.14 -0.00 0.01 0.00 0.01 0.02 0.02 51 1 0.24 0.22 0.33 0.01 0.00 0.01 0.01 0.03 0.03 118 119 120 A A A Frequencies -- 1630.7611 1634.9629 1646.1386 Red. masses -- 5.1511 5.2048 5.2833 Frc consts -- 8.0711 8.1972 8.4350 IR Inten -- 1.1233 0.2985 0.4224 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 -0.01 -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 0.01 -0.00 -0.00 0.01 0.01 -0.00 0.00 -0.00 -0.00 9 1 -0.00 0.00 -0.00 -0.01 0.01 -0.01 -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 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 13 1 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 15 1 0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 16 8 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 17 1 -0.00 -0.01 0.01 0.01 0.00 0.00 0.00 -0.00 0.00 18 1 0.00 0.00 0.01 -0.00 -0.00 -0.01 0.00 0.00 0.00 19 6 0.04 0.10 0.02 -0.01 -0.02 -0.01 0.09 -0.02 -0.06 20 6 -0.07 -0.07 0.01 0.01 0.01 -0.00 -0.17 -0.01 0.10 21 6 0.01 0.09 0.04 -0.00 -0.01 -0.00 0.15 -0.10 -0.15 22 6 -0.05 -0.16 -0.05 0.01 0.02 0.01 -0.09 0.04 0.08 23 6 0.05 0.08 0.01 -0.01 -0.01 0.00 0.20 0.03 -0.11 24 6 0.01 -0.07 -0.04 0.00 0.01 0.01 -0.16 0.07 0.14 25 1 -0.10 0.04 0.08 0.02 -0.00 -0.01 0.12 -0.20 -0.17 26 1 -0.07 0.04 0.06 0.02 -0.00 -0.01 -0.25 -0.17 0.08 27 1 0.08 0.24 0.07 -0.01 -0.03 -0.01 -0.12 -0.03 0.07 28 1 0.10 0.02 -0.06 -0.01 -0.01 0.00 -0.15 0.20 0.19 29 1 0.16 0.02 -0.09 -0.01 0.00 0.01 0.18 0.14 -0.05 30 6 -0.21 0.02 0.04 -0.02 0.00 0.00 0.01 -0.07 0.06 31 6 0.15 -0.08 0.03 0.02 -0.01 0.01 -0.04 0.14 -0.11 32 6 -0.19 -0.03 0.07 -0.02 0.00 0.00 -0.05 -0.14 0.13 33 6 0.33 -0.03 -0.06 0.04 -0.01 -0.00 -0.01 0.08 -0.06 34 6 -0.17 0.05 0.01 -0.02 0.01 -0.00 0.06 -0.16 0.11 35 6 0.14 0.06 -0.09 0.01 0.00 -0.01 0.03 0.13 -0.11 36 1 -0.04 -0.18 0.17 -0.00 -0.02 0.02 -0.15 -0.08 0.11 37 1 -0.08 -0.12 0.12 -0.00 -0.02 0.02 -0.17 0.19 -0.10 38 1 -0.48 0.07 0.07 -0.05 0.00 0.01 0.01 0.09 -0.08 39 1 -0.05 0.18 -0.13 -0.01 0.01 -0.01 0.17 0.14 -0.15 40 1 -0.05 0.23 -0.17 -0.01 0.03 -0.02 0.15 -0.14 0.08 41 6 0.01 -0.01 0.00 -0.18 0.14 -0.10 -0.01 -0.01 -0.01 42 6 -0.01 -0.00 -0.01 0.15 -0.01 0.14 0.01 0.01 0.02 43 6 0.01 -0.01 0.00 -0.13 0.15 -0.06 -0.00 -0.02 -0.01 44 6 -0.01 0.01 -0.01 0.26 -0.20 0.17 0.01 0.01 0.01 45 6 0.01 -0.00 0.01 -0.16 0.06 -0.13 -0.01 -0.01 -0.02 46 6 -0.01 0.01 -0.00 0.10 -0.18 0.01 0.00 0.02 0.01 47 1 -0.00 -0.01 -0.01 0.03 0.27 0.16 0.01 -0.02 -0.00 48 1 -0.00 -0.01 -0.01 0.02 0.22 0.10 0.02 0.01 0.02 49 1 0.02 -0.02 0.01 -0.38 0.31 -0.24 -0.00 0.02 0.00 50 1 0.01 0.00 0.01 -0.11 -0.12 -0.16 -0.01 0.02 0.00 51 1 0.01 0.01 0.01 -0.13 -0.21 -0.22 -0.02 -0.01 -0.03 121 122 123 A A A Frequencies -- 1646.5884 1648.8726 3034.1513 Red. masses -- 5.2795 5.3254 1.0685 Frc consts -- 8.4337 8.5306 5.7957 IR Inten -- 1.0417 0.1074 12.1472 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 0.02 0.04 5 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 6 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 0.01 7 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 -0.05 8 1 -0.00 0.00 0.00 -0.00 -0.01 0.00 0.08 0.02 0.72 9 1 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.10 -0.22 -0.08 10 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.07 0.04 -0.05 11 1 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.02 -0.04 12 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.07 0.04 0.04 13 1 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.01 0.03 14 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.06 -0.13 0.10 15 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.05 -0.13 -0.58 16 8 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 17 1 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.01 0.01 18 1 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.01 0.01 -0.01 19 6 0.08 -0.01 -0.06 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 20 6 -0.14 -0.01 0.09 0.02 0.00 -0.01 0.00 -0.00 -0.00 21 6 0.13 -0.08 -0.13 -0.01 0.00 0.01 -0.00 -0.00 0.00 22 6 -0.08 0.03 0.07 0.01 0.00 -0.00 -0.00 -0.00 0.00 23 6 0.17 0.02 -0.10 -0.02 -0.00 0.01 0.00 -0.00 -0.00 24 6 -0.14 0.06 0.12 0.01 -0.00 -0.01 -0.00 -0.00 -0.00 25 1 0.10 -0.18 -0.16 -0.01 0.02 0.01 0.00 0.00 0.00 26 1 -0.21 -0.14 0.06 0.02 0.01 -0.01 0.00 0.00 0.00 27 1 -0.11 -0.03 0.06 0.01 -0.01 -0.01 0.00 -0.00 -0.00 28 1 -0.12 0.16 0.16 0.01 -0.01 -0.01 0.00 0.00 -0.00 29 1 0.16 0.12 -0.04 -0.03 -0.02 0.01 -0.00 0.00 0.00 30 6 -0.01 0.08 -0.06 0.00 -0.02 0.02 -0.00 0.00 -0.00 31 6 0.05 -0.17 0.12 -0.01 0.04 -0.03 0.00 -0.00 -0.00 32 6 0.05 0.16 -0.14 -0.01 -0.04 0.04 -0.00 0.00 -0.00 33 6 0.02 -0.10 0.07 -0.00 0.02 -0.02 0.00 -0.00 0.00 34 6 -0.08 0.18 -0.13 0.02 -0.04 0.03 0.00 -0.00 -0.00 35 6 -0.03 -0.15 0.13 0.01 0.04 -0.03 -0.00 0.00 -0.00 36 1 0.17 0.09 -0.12 -0.04 -0.03 0.03 0.00 -0.00 -0.00 37 1 0.19 -0.21 0.12 -0.05 0.05 -0.03 -0.00 -0.00 0.00 38 1 -0.03 -0.10 0.09 0.00 0.03 -0.02 0.00 0.00 0.00 39 1 -0.19 -0.15 0.17 0.05 0.04 -0.04 0.00 0.00 0.00 40 1 -0.19 0.18 -0.11 0.05 -0.05 0.03 0.00 0.00 -0.00 41 6 0.01 0.02 0.02 0.03 0.13 0.08 0.00 0.00 0.00 42 6 -0.02 -0.03 -0.03 -0.11 -0.18 -0.19 0.00 -0.00 -0.00 43 6 0.00 0.05 0.02 0.01 0.27 0.13 0.00 -0.00 0.00 44 6 -0.01 -0.02 -0.02 -0.04 -0.12 -0.09 -0.00 0.00 0.00 45 6 0.03 0.03 0.04 0.13 0.17 0.19 -0.00 -0.00 -0.00 46 6 -0.01 -0.04 -0.02 -0.02 -0.25 -0.12 0.00 -0.00 0.00 47 1 -0.02 0.05 0.00 -0.11 0.32 0.05 -0.00 0.00 -0.00 48 1 -0.05 -0.02 -0.05 -0.25 -0.08 -0.27 0.00 -0.00 0.00 49 1 -0.00 -0.03 -0.02 -0.05 -0.13 -0.10 -0.00 -0.00 -0.00 50 1 0.02 -0.07 -0.01 0.10 -0.37 -0.06 -0.00 0.00 -0.00 51 1 0.05 0.01 0.05 0.25 0.07 0.28 -0.00 0.00 -0.00 124 125 126 A A A Frequencies -- 3042.7347 3062.3678 3069.3082 Red. masses -- 1.0682 1.0601 1.0624 Frc consts -- 5.8266 5.8573 5.8967 IR Inten -- 39.2263 27.2368 14.8305 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 0.01 0.00 0.00 -0.00 -0.03 -0.02 0.06 3 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 4 6 0.00 -0.03 -0.05 0.00 -0.00 0.01 0.00 0.00 0.00 5 6 0.01 0.00 0.01 0.04 0.03 -0.02 -0.00 -0.00 -0.00 6 6 0.01 -0.00 0.00 -0.03 0.03 0.01 -0.00 0.00 0.00 7 6 0.00 0.02 -0.04 -0.00 -0.00 -0.00 0.00 -0.00 0.00 8 1 0.07 0.02 0.58 0.00 -0.00 0.03 -0.01 -0.00 -0.05 9 1 -0.09 -0.20 -0.07 0.01 0.04 0.01 0.01 0.02 0.01 10 1 -0.07 0.03 -0.05 0.36 -0.17 0.25 0.04 -0.02 0.03 11 1 0.00 -0.00 -0.00 -0.01 -0.16 -0.37 -0.00 -0.01 -0.03 12 1 -0.11 -0.06 -0.08 -0.42 -0.21 -0.30 0.02 0.01 0.02 13 1 0.00 0.00 0.01 -0.05 -0.13 0.52 0.00 0.00 -0.01 14 1 -0.08 0.18 -0.12 -0.01 0.03 -0.01 0.01 -0.01 0.01 15 1 0.06 0.16 0.70 -0.01 -0.02 -0.08 -0.01 -0.01 -0.05 16 8 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 17 1 0.01 -0.05 -0.03 -0.00 0.01 0.00 0.08 -0.41 -0.26 18 1 0.02 0.06 -0.03 -0.00 -0.01 0.01 0.25 0.71 -0.42 19 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 21 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 22 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 23 6 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 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.00 26 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 27 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 28 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 29 1 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 30 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 31 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 32 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 33 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 34 6 -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 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 37 1 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 38 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 39 1 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 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 42 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 43 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 44 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 45 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 46 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 47 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 48 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 49 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 50 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 51 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 127 128 129 A A A Frequencies -- 3073.7982 3091.4681 3100.5627 Red. masses -- 1.0622 1.1025 1.0983 Frc consts -- 5.9130 6.2081 6.2208 IR Inten -- 70.2964 15.8156 9.6957 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 0.01 0.01 -0.02 0.01 -0.01 0.01 -0.01 5 6 0.03 0.02 -0.01 -0.02 -0.00 -0.06 0.02 0.01 0.04 6 6 0.04 -0.04 -0.02 0.03 0.00 0.05 0.01 -0.01 0.00 7 6 0.00 0.01 0.01 -0.01 -0.03 -0.01 -0.03 -0.06 -0.04 8 1 -0.01 0.00 -0.12 0.01 -0.00 0.06 0.03 -0.00 0.26 9 1 -0.04 -0.11 -0.03 0.16 0.36 0.11 0.30 0.71 0.20 10 1 -0.43 0.20 -0.30 -0.32 0.15 -0.21 -0.10 0.05 -0.07 11 1 0.01 0.21 0.48 0.00 -0.16 -0.35 -0.00 0.02 0.06 12 1 -0.33 -0.16 -0.23 0.34 0.17 0.22 -0.29 -0.15 -0.19 13 1 -0.04 -0.10 0.41 -0.06 -0.13 0.47 0.04 0.08 -0.29 14 1 -0.01 0.04 -0.02 -0.09 0.21 -0.13 0.06 -0.15 0.09 15 1 -0.01 -0.03 -0.10 0.00 0.00 0.02 -0.00 0.00 -0.01 16 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 -0.02 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.01 18 1 0.02 0.04 -0.03 -0.00 -0.00 0.00 0.00 0.00 -0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 21 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 22 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 23 6 -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 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 26 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 27 1 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 28 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 29 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 30 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 31 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 32 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 33 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 34 6 -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 1 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 37 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 38 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 39 1 -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 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 42 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 43 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 44 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 45 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 46 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 47 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 48 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 49 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 130 131 132 A A A Frequencies -- 3111.0538 3121.0342 3128.1786 Red. masses -- 1.0986 1.1047 1.1026 Frc consts -- 6.2650 6.3399 6.3568 IR Inten -- 14.5434 89.3202 5.7107 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 -0.09 -0.02 3 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 4 6 0.02 -0.05 0.05 -0.01 0.02 -0.03 -0.00 0.00 -0.00 5 6 -0.00 -0.00 0.00 -0.02 -0.00 -0.05 -0.00 -0.00 -0.00 6 6 -0.02 -0.00 -0.04 -0.03 -0.01 -0.06 -0.00 -0.00 -0.00 7 6 -0.01 -0.01 -0.01 -0.01 -0.02 -0.02 -0.00 -0.00 -0.00 8 1 0.01 0.00 0.11 0.01 -0.00 0.15 0.00 -0.00 0.00 9 1 0.07 0.15 0.04 0.08 0.19 0.05 0.01 0.02 0.00 10 1 0.25 -0.12 0.16 0.31 -0.15 0.20 0.01 -0.00 0.01 11 1 -0.00 0.15 0.34 -0.01 0.22 0.48 -0.00 0.01 0.01 12 1 0.03 0.02 0.02 0.27 0.14 0.18 0.01 0.01 0.01 13 1 0.01 0.02 -0.06 -0.05 -0.11 0.41 -0.00 -0.01 0.02 14 1 -0.27 0.65 -0.40 0.13 -0.32 0.19 0.01 -0.01 0.01 15 1 -0.02 -0.06 -0.22 0.01 0.05 0.17 0.00 0.01 0.03 16 8 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 17 1 -0.00 0.01 0.01 0.01 -0.03 -0.02 -0.15 0.70 0.49 18 1 0.00 0.00 -0.00 -0.01 -0.02 0.01 0.15 0.39 -0.26 19 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 20 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 21 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 22 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 23 6 -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 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.05 -0.06 0.00 26 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 27 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 28 1 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 29 1 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 30 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 31 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 32 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 33 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 34 6 -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 1 -0.01 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 37 1 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 38 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 39 1 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 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 42 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 43 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 44 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 45 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 46 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 51 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 133 134 135 A A A Frequencies -- 3162.7442 3176.8084 3181.2312 Red. masses -- 1.0859 1.0863 1.0855 Frc consts -- 6.4001 6.4593 6.4722 IR Inten -- 10.1400 0.0313 0.1668 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 -0.01 -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 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 14 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 15 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 17 1 -0.01 0.05 0.04 0.00 -0.01 -0.01 0.00 -0.00 -0.00 18 1 0.01 0.02 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 19 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 20 6 0.00 0.00 0.00 -0.00 0.01 0.01 -0.00 0.00 0.00 21 6 -0.01 -0.01 0.00 -0.04 -0.04 0.00 0.00 -0.00 -0.00 22 6 0.01 -0.00 -0.01 0.04 -0.00 -0.03 -0.00 0.00 0.00 23 6 -0.00 0.03 0.02 -0.00 0.02 0.01 0.00 -0.00 -0.00 24 6 -0.05 -0.06 0.00 0.02 0.02 -0.00 -0.00 -0.00 -0.00 25 1 0.58 0.67 -0.04 -0.19 -0.22 0.01 0.00 0.00 -0.00 26 1 0.05 -0.34 -0.21 0.04 -0.24 -0.14 -0.00 0.00 0.00 27 1 -0.11 0.01 0.08 -0.45 0.05 0.32 0.00 -0.00 -0.00 28 1 0.06 0.07 -0.01 0.46 0.53 -0.04 0.00 0.00 -0.00 29 1 0.00 -0.02 -0.01 0.02 -0.14 -0.08 0.00 -0.00 -0.00 30 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 31 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 32 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.04 0.02 -0.01 33 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.04 0.04 34 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.04 0.01 -0.02 35 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 36 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.04 -0.03 0.01 37 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.42 -0.14 0.23 38 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.52 -0.42 39 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.44 -0.25 0.09 40 1 0.01 0.00 -0.01 -0.00 -0.00 0.00 -0.07 -0.02 0.03 41 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 43 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 44 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 45 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 46 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 47 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 48 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.03 -0.06 0.01 49 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.02 0.07 0.05 50 1 0.00 -0.00 0.00 -0.01 0.00 -0.01 -0.06 0.01 -0.05 51 1 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.02 0.00 136 137 138 A A A Frequencies -- 3181.3984 3186.2576 3191.4908 Red. masses -- 1.0851 1.0916 1.0891 Frc consts -- 6.4707 6.5297 6.5360 IR Inten -- 0.1692 30.4197 11.7472 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 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 14 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 17 1 -0.00 0.00 0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 18 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 19 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 20 6 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.00 0.00 0.00 21 6 0.00 0.00 -0.00 -0.03 -0.04 0.00 0.00 0.00 -0.00 22 6 -0.00 0.00 0.00 -0.01 0.01 0.01 -0.00 0.00 0.00 23 6 0.00 -0.00 -0.00 0.01 -0.05 -0.03 -0.00 0.00 0.00 24 6 -0.00 -0.00 0.00 -0.02 -0.02 0.00 0.00 0.00 -0.00 25 1 0.00 0.00 -0.00 0.20 0.23 -0.02 -0.00 -0.00 0.00 26 1 -0.00 0.00 0.00 -0.10 0.61 0.37 0.00 -0.01 -0.00 27 1 0.01 -0.00 -0.01 0.18 -0.03 -0.13 0.00 -0.00 -0.00 28 1 -0.00 -0.00 0.00 0.36 0.42 -0.03 -0.01 -0.01 0.00 29 1 0.00 -0.00 -0.00 0.02 -0.13 -0.08 0.00 -0.00 -0.00 30 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 31 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 32 6 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 33 6 -0.00 0.01 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 34 6 -0.01 -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 1 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 37 1 0.06 0.02 -0.03 0.00 0.00 -0.00 0.02 0.01 -0.01 38 1 0.00 -0.08 0.06 0.00 -0.00 0.00 -0.00 -0.00 0.00 39 1 -0.06 0.03 -0.01 -0.00 0.00 -0.00 0.02 -0.01 0.00 40 1 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 41 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 42 6 -0.01 0.01 -0.00 -0.00 0.00 0.00 -0.01 0.02 -0.00 43 6 0.03 -0.00 0.03 0.00 -0.00 0.00 0.04 -0.01 0.04 44 6 -0.01 -0.04 -0.03 0.00 0.00 0.00 -0.00 0.01 0.00 45 6 -0.02 0.04 -0.00 0.00 -0.00 0.00 0.03 -0.05 0.01 46 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 47 1 -0.06 0.01 -0.05 0.00 -0.00 0.00 0.08 -0.01 0.06 48 1 0.24 -0.43 0.05 -0.00 0.01 -0.00 -0.33 0.59 -0.06 49 1 0.16 0.49 0.36 -0.00 -0.00 -0.00 -0.02 -0.07 -0.05 50 1 -0.39 0.05 -0.36 -0.00 0.00 -0.00 -0.47 0.07 -0.43 51 1 0.09 -0.16 0.02 0.00 -0.01 0.00 0.16 -0.27 0.03 139 140 141 A A A Frequencies -- 3192.5169 3201.5669 3203.2288 Red. masses -- 1.0904 1.0958 1.0932 Frc consts -- 6.5482 6.6174 6.6091 IR Inten -- 20.8138 45.3358 30.7745 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 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 14 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 15 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 16 8 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 17 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 18 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 19 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 20 6 -0.00 -0.00 -0.00 -0.00 0.02 0.01 -0.00 0.00 0.00 21 6 0.00 0.00 -0.00 -0.02 -0.02 -0.00 -0.00 -0.00 0.00 22 6 0.00 0.00 -0.00 -0.06 0.01 0.04 -0.01 0.00 0.00 23 6 -0.00 0.00 0.00 -0.00 0.04 0.02 -0.00 0.00 0.00 24 6 -0.00 -0.00 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 25 1 0.00 0.00 -0.00 -0.09 -0.10 0.01 -0.01 -0.01 0.00 26 1 0.00 -0.00 -0.00 0.06 -0.40 -0.24 0.01 -0.04 -0.02 27 1 -0.00 0.00 0.00 0.62 -0.08 -0.44 0.06 -0.01 -0.04 28 1 -0.00 -0.00 0.00 0.19 0.22 -0.01 0.02 0.03 -0.00 29 1 -0.00 0.00 0.00 0.03 -0.23 -0.14 0.00 -0.01 -0.01 30 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 31 6 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 32 6 -0.05 0.03 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 33 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 34 6 -0.05 -0.02 0.03 -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 1 -0.06 0.03 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 37 1 0.59 0.20 -0.32 0.01 0.00 -0.00 0.02 0.01 -0.01 38 1 -0.00 -0.01 0.01 -0.00 0.01 -0.01 -0.00 0.03 -0.03 39 1 0.60 -0.33 0.12 -0.01 0.00 -0.00 -0.02 0.01 -0.00 40 1 -0.09 -0.03 0.05 -0.00 -0.00 0.00 0.01 0.00 -0.01 41 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 42 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 -0.04 0.00 43 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.01 44 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.02 -0.05 -0.03 45 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.04 0.01 46 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 47 1 -0.00 0.00 -0.00 -0.01 0.00 -0.01 0.08 -0.01 0.07 48 1 0.01 -0.02 0.00 0.02 -0.04 0.00 -0.23 0.40 -0.05 49 1 0.00 0.00 0.00 -0.02 -0.05 -0.04 0.17 0.52 0.38 50 1 0.02 -0.00 0.02 -0.01 0.00 -0.01 0.12 -0.02 0.11 51 1 -0.01 0.01 -0.00 0.02 -0.04 0.00 -0.26 0.46 -0.05 142 143 144 A A A Frequencies -- 3205.2184 3211.6814 3214.3726 Red. masses -- 1.0963 1.0952 1.0916 Frc consts -- 6.6360 6.6560 6.6450 IR Inten -- 34.4162 14.2870 15.9599 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 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 14 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 16 8 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 17 1 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 18 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 19 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 20 6 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.01 -0.07 -0.04 21 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.02 0.00 22 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.01 23 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 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 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.02 0.00 26 1 -0.00 0.01 0.01 0.00 -0.01 -0.01 0.01 -0.07 -0.04 27 1 -0.01 0.00 0.01 0.02 -0.00 -0.01 0.12 -0.02 -0.09 28 1 -0.00 -0.00 0.00 0.03 0.03 -0.00 0.20 0.22 -0.02 29 1 -0.00 0.01 0.01 -0.02 0.11 0.06 -0.12 0.79 0.47 30 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 31 6 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 32 6 0.04 -0.02 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 33 6 0.00 -0.05 0.04 0.00 -0.00 0.00 -0.00 0.00 -0.00 34 6 -0.04 -0.01 0.02 -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 1 -0.05 0.03 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 37 1 0.41 0.13 -0.22 0.00 0.00 -0.00 -0.00 -0.00 0.00 38 1 -0.01 0.57 -0.45 -0.00 0.00 -0.00 0.00 -0.01 0.00 39 1 -0.39 0.22 -0.08 -0.00 0.00 0.00 0.00 -0.00 0.00 40 1 0.10 0.03 -0.05 0.01 0.00 -0.01 -0.01 -0.00 0.00 41 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 42 6 -0.00 0.00 -0.00 0.03 -0.06 0.00 -0.00 0.01 -0.00 43 6 0.00 -0.00 0.00 0.03 -0.00 0.03 -0.00 0.00 -0.00 44 6 0.00 0.00 0.00 0.01 0.03 0.02 -0.00 -0.00 -0.00 45 6 -0.00 0.00 -0.00 -0.01 0.01 -0.00 0.00 -0.00 0.00 46 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 47 1 -0.01 0.00 -0.00 -0.05 0.01 -0.04 0.01 -0.00 0.01 48 1 0.01 -0.02 0.00 0.08 -0.15 0.02 -0.01 0.02 -0.00 49 1 -0.01 -0.03 -0.02 -0.09 -0.27 -0.20 0.01 0.03 0.02 50 1 -0.01 0.00 -0.01 -0.37 0.05 -0.34 0.05 -0.01 0.04 51 1 0.02 -0.03 0.00 -0.37 0.65 -0.07 0.06 -0.10 0.01 145 146 147 A A A Frequencies -- 3237.5399 3239.4787 3255.3521 Red. masses -- 1.0906 1.0911 1.0908 Frc consts -- 6.7354 6.7466 6.8104 IR Inten -- 4.2974 7.0137 11.0785 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 -0.01 -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 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 14 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 15 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 16 8 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 17 1 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 18 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 19 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 20 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 21 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 22 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 23 6 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 1 -0.01 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 26 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 27 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 28 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 29 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 30 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 31 6 -0.07 -0.02 0.04 -0.00 -0.00 0.00 0.00 -0.00 0.00 32 6 -0.01 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 33 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 34 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.01 35 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.07 0.04 -0.01 36 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.84 -0.50 0.15 37 1 -0.02 -0.01 0.01 0.00 0.00 -0.00 0.08 0.03 -0.05 38 1 -0.00 -0.03 0.02 0.00 0.00 -0.00 -0.00 0.00 -0.00 39 1 0.14 -0.08 0.03 0.00 -0.00 0.00 -0.01 0.00 -0.00 40 1 0.84 0.27 -0.44 0.01 0.00 -0.00 0.00 0.00 -0.00 41 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 42 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 43 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 44 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 -0.00 0.00 -0.01 0.02 0.00 -0.00 0.00 -0.00 46 6 0.00 -0.00 0.00 -0.07 0.01 -0.05 -0.00 0.00 -0.00 47 1 -0.00 0.00 -0.00 0.75 -0.08 0.62 0.00 -0.00 0.00 48 1 -0.00 0.00 -0.00 0.08 -0.15 0.01 0.00 -0.00 0.00 49 1 0.00 -0.00 -0.00 -0.01 -0.03 -0.02 -0.00 -0.00 -0.00 50 1 0.00 -0.00 0.00 -0.02 0.00 -0.01 -0.00 0.00 -0.00 51 1 0.01 -0.01 0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 ------------------- - 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 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 6 and mass 12.00000 Atom 33 has atomic number 6 and mass 12.00000 Atom 34 has atomic number 6 and mass 12.00000 Atom 35 has atomic number 6 and mass 12.00000 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 6 and mass 12.00000 Atom 42 has atomic number 6 and mass 12.00000 Atom 43 has atomic number 6 and mass 12.00000 Atom 44 has atomic number 6 and mass 12.00000 Atom 45 has atomic number 6 and mass 12.00000 Atom 46 has atomic number 6 and mass 12.00000 Atom 47 has atomic number 1 and mass 1.00783 Atom 48 has atomic number 1 and mass 1.00783 Atom 49 has atomic number 1 and mass 1.00783 Atom 50 has atomic number 1 and mass 1.00783 Atom 51 has atomic number 1 and mass 1.00783 Molecular mass: 360.16430 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 8450.021055 10412.146829 11533.313908 X 0.999819 -0.006403 0.017897 Y 0.006475 0.999971 -0.003938 Z -0.017872 0.004053 0.999832 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01025 0.00832 0.00751 Rotational constants (GHZ): 0.21358 0.17333 0.15648 Zero-point vibrational energy 1123804.1 (Joules/Mol) 268.59562 (Kcal/Mol) Warning -- explicit consideration of 32 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 18.44 49.61 57.43 58.49 74.10 (Kelvin) 81.36 103.81 109.06 128.19 142.01 208.31 277.66 293.93 337.09 347.10 350.44 365.78 392.36 408.76 419.68 465.74 584.79 595.50 603.56 615.15 643.19 655.88 665.20 718.66 731.27 765.17 784.28 909.71 910.49 913.82 917.87 930.18 972.14 991.74 1013.06 1018.02 1022.46 1036.48 1048.26 1089.05 1097.85 1111.56 1116.52 1173.46 1184.64 1232.05 1249.76 1251.73 1259.01 1284.77 1336.47 1342.54 1350.26 1376.07 1384.80 1392.62 1407.04 1432.23 1434.72 1437.21 1453.83 1459.39 1460.41 1464.80 1471.22 1477.57 1508.92 1515.98 1516.25 1516.99 1524.88 1579.82 1582.16 1597.88 1601.29 1606.93 1609.15 1631.23 1717.04 1718.06 1718.37 1723.43 1735.01 1755.83 1758.22 1765.49 1789.50 1802.19 1829.56 1843.56 1895.87 1907.09 1914.30 1920.39 1931.11 1950.60 1959.17 1965.76 1971.64 1984.34 2122.39 2123.56 2131.45 2133.27 2164.40 2182.46 2184.68 2197.37 2205.21 2207.82 2220.95 2342.92 2346.30 2352.35 2368.43 2369.07 2372.36 4365.47 4377.82 4406.06 4416.05 4422.51 4447.93 4461.02 4476.11 4490.47 4500.75 4550.48 4570.72 4577.08 4577.32 4584.31 4591.84 4593.32 4606.34 4608.73 4611.59 4620.89 4624.77 4658.10 4660.89 4683.73 Zero-point correction= 0.428034 (Hartree/Particle) Thermal correction to Energy= 0.450914 Thermal correction to Enthalpy= 0.451858 Thermal correction to Gibbs Free Energy= 0.373589 Sum of electronic and zero-point Energies= -1345.715289 Sum of electronic and thermal Energies= -1345.692410 Sum of electronic and thermal Enthalpies= -1345.691466 Sum of electronic and thermal Free Energies= -1345.769735 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 282.953 91.410 164.730 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.538 Rotational 0.889 2.981 35.272 Vibrational 281.175 85.449 85.921 Vibration 1 0.593 1.987 7.518 Vibration 2 0.594 1.983 5.553 Vibration 3 0.594 1.981 5.263 Vibration 4 0.594 1.981 5.227 Vibration 5 0.596 1.977 4.759 Vibration 6 0.596 1.975 4.574 Vibration 7 0.598 1.967 4.094 Vibration 8 0.599 1.965 3.997 Vibration 9 0.602 1.957 3.680 Vibration 10 0.604 1.950 3.480 Vibration 11 0.616 1.908 2.740 Vibration 12 0.635 1.850 2.199 Vibration 13 0.640 1.834 2.094 Vibration 14 0.654 1.788 1.846 Vibration 15 0.658 1.777 1.794 Vibration 16 0.659 1.773 1.777 Vibration 17 0.665 1.756 1.701 Vibration 18 0.676 1.724 1.579 Vibration 19 0.683 1.703 1.509 Vibration 20 0.687 1.689 1.464 Vibration 21 0.708 1.628 1.291 Vibration 22 0.771 1.456 0.939 Vibration 23 0.777 1.440 0.913 Vibration 24 0.782 1.428 0.894 Vibration 25 0.789 1.410 0.867 Vibration 26 0.806 1.367 0.805 Vibration 27 0.814 1.348 0.778 Vibration 28 0.820 1.334 0.759 Vibration 29 0.855 1.251 0.659 Vibration 30 0.863 1.232 0.638 Vibration 31 0.887 1.180 0.583 Vibration 32 0.900 1.150 0.554 Q Log10(Q) Ln(Q) Total Bot 0.144903-171 -171.838922 -395.673739 Total V=0 0.110419D+26 25.043046 57.663744 Vib (Bot) 0.472990-187 -187.325148 -431.332094 Vib (Bot) 1 0.161678D+02 1.208652 2.783024 Vib (Bot) 2 0.600257D+01 0.778337 1.792187 Vib (Bot) 3 0.518309D+01 0.714589 1.645402 Vib (Bot) 4 0.508897D+01 0.706630 1.627076 Vib (Bot) 5 0.401304D+01 0.603473 1.389549 Vib (Bot) 6 0.365343D+01 0.562701 1.295667 Vib (Bot) 7 0.285764D+01 0.456008 1.049997 Vib (Bot) 8 0.271869D+01 0.434359 1.000149 Vib (Bot) 9 0.230798D+01 0.363231 0.836371 Vib (Bot) 10 0.207975D+01 0.318012 0.732250 Vib (Bot) 11 0.140259D+01 0.146929 0.338317 Vib (Bot) 12 0.103597D+01 0.015347 0.035338 Vib (Bot) 13 0.974431D+00 -0.011249 -0.025901 Vib (Bot) 14 0.839082D+00 -0.076196 -0.175447 Vib (Bot) 15 0.812330D+00 -0.090268 -0.207849 Vib (Bot) 16 0.803730D+00 -0.094890 -0.218492 Vib (Bot) 17 0.766141D+00 -0.115691 -0.266389 Vib (Bot) 18 0.707709D+00 -0.150145 -0.345722 Vib (Bot) 19 0.675256D+00 -0.170531 -0.392663 Vib (Bot) 20 0.654995D+00 -0.183762 -0.423127 Vib (Bot) 21 0.579422D+00 -0.237005 -0.545725 Vib (Bot) 22 0.436439D+00 -0.360077 -0.829107 Vib (Bot) 23 0.426208D+00 -0.370379 -0.852829 Vib (Bot) 24 0.418736D+00 -0.378059 -0.870514 Vib (Bot) 25 0.408304D+00 -0.389016 -0.895743 Vib (Bot) 26 0.384527D+00 -0.415073 -0.955741 Vib (Bot) 27 0.374390D+00 -0.426676 -0.982457 Vib (Bot) 28 0.367171D+00 -0.435131 -1.001927 Vib (Bot) 29 0.329184D+00 -0.482561 -1.111137 Vib (Bot) 30 0.320987D+00 -0.493513 -1.136355 Vib (Bot) 31 0.300211D+00 -0.522573 -1.203270 Vib (Bot) 32 0.289249D+00 -0.538729 -1.240469 Vib (V=0) 0.360428D+10 9.556819 22.005389 Vib (V=0) 1 0.166756D+02 1.222081 2.813945 Vib (V=0) 2 0.652336D+01 0.814471 1.875389 Vib (V=0) 3 0.570715D+01 0.756420 1.741720 Vib (V=0) 4 0.561348D+01 0.749232 1.725170 Vib (V=0) 5 0.454407D+01 0.657445 1.513822 Vib (V=0) 6 0.418749D+01 0.621953 1.432101 Vib (V=0) 7 0.340106D+01 0.531614 1.224086 Vib (V=0) 8 0.326428D+01 0.513788 1.183040 Vib (V=0) 9 0.286152D+01 0.456596 1.051352 Vib (V=0) 10 0.263901D+01 0.421442 0.970405 Vib (V=0) 11 0.198904D+01 0.298644 0.687653 Vib (V=0) 12 0.165032D+01 0.217568 0.500969 Vib (V=0) 13 0.159522D+01 0.202822 0.467014 Vib (V=0) 14 0.147676D+01 0.169310 0.389850 Vib (V=0) 15 0.145388D+01 0.162527 0.374233 Vib (V=0) 16 0.144656D+01 0.160337 0.369190 Vib (V=0) 17 0.141486D+01 0.150714 0.347032 Vib (V=0) 18 0.136652D+01 0.135615 0.312266 Vib (V=0) 19 0.134022D+01 0.127176 0.292834 Vib (V=0) 20 0.132403D+01 0.121897 0.280677 Vib (V=0) 21 0.126533D+01 0.102204 0.235333 Vib (V=0) 22 0.116369D+01 0.065836 0.151592 Vib (V=0) 23 0.115700D+01 0.063334 0.145833 Vib (V=0) 24 0.115218D+01 0.061521 0.141657 Vib (V=0) 25 0.114553D+01 0.059007 0.135870 Vib (V=0) 26 0.113076D+01 0.053371 0.122892 Vib (V=0) 27 0.112463D+01 0.051011 0.117458 Vib (V=0) 28 0.112033D+01 0.049348 0.113627 Vib (V=0) 29 0.109863D+01 0.040853 0.094067 Vib (V=0) 30 0.109417D+01 0.039083 0.089992 Vib (V=0) 31 0.108320D+01 0.034710 0.079923 Vib (V=0) 32 0.107764D+01 0.032473 0.074771 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.268661D+09 8.429205 19.408962 Rotational 0.114031D+08 7.057022 16.249393 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000018121 -0.000000883 -0.000017239 2 6 0.000004039 0.000014729 0.000009168 3 6 -0.000008184 -0.000006678 -0.000001566 4 6 -0.000000940 0.000001122 -0.000005239 5 6 0.000004981 -0.000002016 0.000000160 6 6 -0.000006846 0.000001348 0.000004774 7 6 0.000010193 0.000000154 -0.000001232 8 1 -0.000002783 0.000000288 0.000000611 9 1 -0.000000654 0.000000452 0.000001913 10 1 0.000000252 -0.000001500 -0.000000123 11 1 0.000000031 -0.000000488 -0.000001254 12 1 -0.000001575 -0.000000025 0.000002087 13 1 -0.000001174 0.000000556 -0.000000035 14 1 -0.000000960 -0.000000067 -0.000000570 15 1 0.000000762 -0.000000846 0.000000443 16 8 -0.000017598 -0.000001886 0.000009781 17 1 0.000000914 -0.000007077 -0.000000660 18 1 -0.000001850 -0.000001091 0.000001510 19 6 -0.000002760 -0.000011866 0.000008297 20 6 -0.000001150 0.000004536 0.000000345 21 6 0.000001850 -0.000001158 0.000001051 22 6 -0.000001987 -0.000002277 -0.000000543 23 6 0.000000515 0.000001072 -0.000001042 24 6 -0.000005181 0.000000541 -0.000001590 25 1 -0.000000412 0.000001159 -0.000000240 26 1 -0.000000495 -0.000001376 -0.000000727 27 1 0.000000275 0.000000571 0.000000806 28 1 -0.000000113 -0.000000341 -0.000000759 29 1 -0.000000882 0.000001316 0.000001110 30 6 0.000005634 0.000008030 0.000004675 31 6 0.000000684 -0.000001298 -0.000003470 32 6 -0.000001345 0.000000205 0.000000471 33 6 -0.000000837 0.000001688 -0.000001125 34 6 0.000003146 0.000001379 -0.000000675 35 6 -0.000000785 -0.000002684 -0.000000289 36 1 0.000001286 -0.000000206 -0.000002106 37 1 -0.000001289 -0.000000819 0.000000639 38 1 0.000001360 -0.000000337 -0.000001818 39 1 0.000001715 -0.000000137 -0.000002834 40 1 -0.000000524 0.000002191 0.000001411 41 6 0.000002936 -0.000000178 -0.000008243 42 6 -0.000001466 -0.000001184 0.000000416 43 6 0.000001565 0.000002780 0.000000107 44 6 -0.000000048 -0.000000588 -0.000000870 45 6 0.000000328 0.000001512 0.000002200 46 6 -0.000003866 0.000002411 0.000000825 47 1 0.000000812 -0.000003540 0.000000599 48 1 0.000000209 0.000001301 0.000000467 49 1 0.000000516 0.000002249 0.000001188 50 1 0.000000938 0.000000293 -0.000000035 51 1 0.000002642 -0.000001334 -0.000000770 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018121 RMS 0.000003984 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010145 RMS 0.000001766 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 --- 0.00012 0.00027 0.00163 0.00224 0.00433 Eigenvalues --- 0.00492 0.00931 0.01249 0.01346 0.01412 Eigenvalues --- 0.01520 0.01554 0.01673 0.01704 0.01721 Eigenvalues --- 0.01728 0.01745 0.01861 0.02015 0.02117 Eigenvalues --- 0.02245 0.02320 0.02407 0.02433 0.02459 Eigenvalues --- 0.02476 0.02528 0.02597 0.02662 0.02697 Eigenvalues --- 0.02724 0.02735 0.02737 0.02796 0.02800 Eigenvalues --- 0.02826 0.02842 0.02936 0.02994 0.03438 Eigenvalues --- 0.03716 0.03826 0.04008 0.04113 0.04169 Eigenvalues --- 0.04204 0.04424 0.04842 0.04929 0.05213 Eigenvalues --- 0.06062 0.06180 0.06529 0.06694 0.06921 Eigenvalues --- 0.07308 0.08683 0.09092 0.09193 0.09508 Eigenvalues --- 0.10057 0.10734 0.11025 0.11049 0.11057 Eigenvalues --- 0.11373 0.11663 0.11709 0.11839 0.12017 Eigenvalues --- 0.12143 0.12314 0.12363 0.12526 0.12560 Eigenvalues --- 0.12635 0.13105 0.13146 0.13301 0.13495 Eigenvalues --- 0.15643 0.16349 0.16660 0.18839 0.19158 Eigenvalues --- 0.19245 0.19284 0.19343 0.19442 0.19453 Eigenvalues --- 0.19890 0.20386 0.20600 0.21933 0.22665 Eigenvalues --- 0.23436 0.23746 0.23955 0.25624 0.26492 Eigenvalues --- 0.26707 0.27890 0.28241 0.28421 0.29012 Eigenvalues --- 0.30224 0.32737 0.33001 0.33227 0.33591 Eigenvalues --- 0.33601 0.34029 0.34086 0.34200 0.34302 Eigenvalues --- 0.34457 0.34712 0.35364 0.35774 0.35809 Eigenvalues --- 0.35865 0.35916 0.35931 0.35965 0.36083 Eigenvalues --- 0.36167 0.36168 0.36416 0.36832 0.37256 Eigenvalues --- 0.37681 0.39392 0.40527 0.41299 0.41479 Eigenvalues --- 0.41853 0.41996 0.43253 0.46579 0.46908 Eigenvalues --- 0.47004 0.47065 0.47178 0.47261 0.50770 Eigenvalues --- 0.50968 0.51123 Angle between quadratic step and forces= 81.14 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00061983 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.56410 0.00001 0.00000 0.00009 0.00009 3.56418 R2 3.47318 -0.00001 0.00000 -0.00013 -0.00013 3.47304 R3 3.66914 0.00000 0.00000 0.00003 0.00003 3.66917 R4 3.52592 -0.00001 0.00000 -0.00001 -0.00001 3.52591 R5 3.50714 0.00001 0.00000 -0.00004 -0.00004 3.50710 R6 2.88083 -0.00000 0.00000 0.00000 0.00000 2.88084 R7 2.06747 0.00000 0.00000 0.00000 0.00000 2.06747 R8 2.07246 -0.00000 0.00000 -0.00001 -0.00001 2.07245 R9 2.91644 -0.00000 0.00000 0.00001 0.00001 2.91646 R10 2.90812 0.00001 0.00000 0.00002 0.00002 2.90814 R11 2.71346 -0.00000 0.00000 -0.00001 -0.00001 2.71345 R12 2.92366 0.00000 0.00000 0.00007 0.00007 2.92373 R13 2.06777 0.00000 0.00000 -0.00000 -0.00000 2.06777 R14 2.07601 -0.00000 0.00000 -0.00001 -0.00001 2.07600 R15 2.94995 -0.00000 0.00000 -0.00003 -0.00003 2.94991 R16 2.06976 0.00000 0.00000 0.00001 0.00001 2.06977 R17 2.06886 -0.00000 0.00000 -0.00000 -0.00000 2.06886 R18 2.91445 -0.00000 0.00000 -0.00007 -0.00007 2.91438 R19 2.06957 -0.00000 0.00000 -0.00000 -0.00000 2.06957 R20 2.06811 0.00000 0.00000 0.00001 0.00001 2.06812 R21 2.07656 0.00000 0.00000 0.00001 0.00001 2.07657 R22 2.06950 -0.00000 0.00000 -0.00000 -0.00000 2.06950 R23 2.65096 0.00000 0.00000 0.00001 0.00001 2.65097 R24 2.66315 0.00000 0.00000 0.00000 0.00000 2.66315 R25 2.64485 -0.00000 0.00000 -0.00000 -0.00000 2.64485 R26 2.05042 -0.00000 0.00000 0.00000 0.00000 2.05042 R27 2.63229 0.00000 0.00000 0.00000 0.00000 2.63229 R28 2.05507 0.00000 0.00000 0.00000 0.00000 2.05507 R29 2.64013 -0.00000 0.00000 -0.00000 -0.00000 2.64012 R30 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 R31 2.63471 -0.00000 0.00000 -0.00000 -0.00000 2.63471 R32 2.05505 0.00000 0.00000 0.00000 0.00000 2.05505 R33 2.05720 -0.00000 0.00000 -0.00000 -0.00000 2.05720 R34 2.65733 0.00000 0.00000 0.00001 0.00001 2.65734 R35 2.65622 0.00000 0.00000 0.00001 0.00001 2.65623 R36 2.63717 -0.00000 0.00000 -0.00000 -0.00000 2.63717 R37 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R38 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R39 2.05394 0.00000 0.00000 -0.00000 -0.00000 2.05394 R40 2.63555 0.00000 0.00000 0.00000 0.00000 2.63555 R41 2.05415 0.00000 0.00000 0.00000 0.00000 2.05416 R42 2.63688 -0.00000 0.00000 -0.00000 -0.00000 2.63688 R43 2.05402 0.00000 0.00000 0.00000 0.00000 2.05402 R44 2.04457 0.00000 0.00000 -0.00000 -0.00000 2.04457 R45 2.65085 0.00000 0.00000 -0.00001 -0.00001 2.65084 R46 2.64610 -0.00000 0.00000 -0.00001 -0.00001 2.64609 R47 2.63601 0.00000 0.00000 0.00001 0.00001 2.63602 R48 2.05175 -0.00000 0.00000 -0.00000 -0.00000 2.05175 R49 2.63825 -0.00000 0.00000 -0.00000 -0.00000 2.63824 R50 2.05385 0.00000 0.00000 0.00000 0.00000 2.05385 R51 2.63640 0.00000 0.00000 0.00001 0.00001 2.63640 R52 2.05388 0.00000 0.00000 -0.00000 -0.00000 2.05388 R53 2.63816 0.00000 0.00000 -0.00000 -0.00000 2.63816 R54 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R55 2.04698 -0.00000 0.00000 0.00001 0.00001 2.04699 A1 1.28010 -0.00000 0.00000 0.00001 0.00001 1.28010 A2 1.58545 -0.00000 0.00000 -0.00003 -0.00003 1.58543 A3 2.14204 0.00000 0.00000 0.00021 0.00021 2.14225 A4 2.21075 0.00000 0.00000 -0.00025 -0.00025 2.21050 A5 2.85590 -0.00000 0.00000 0.00006 0.00006 2.85596 A6 1.63995 0.00000 0.00000 -0.00009 -0.00009 1.63986 A7 1.56954 0.00000 0.00000 0.00015 0.00015 1.56969 A8 1.71520 0.00000 0.00000 -0.00012 -0.00012 1.71507 A9 1.68338 0.00000 0.00000 0.00004 0.00004 1.68342 A10 1.89107 -0.00000 0.00000 0.00006 0.00006 1.89113 A11 1.60122 -0.00000 0.00000 -0.00004 -0.00004 1.60117 A12 1.99264 -0.00000 0.00000 -0.00011 -0.00011 1.99254 A13 1.90943 0.00000 0.00000 0.00011 0.00011 1.90953 A14 2.05836 -0.00000 0.00000 -0.00011 -0.00011 2.05825 A15 2.00456 0.00000 0.00000 0.00011 0.00011 2.00467 A16 1.88314 0.00000 0.00000 0.00004 0.00004 1.88319 A17 2.03995 0.00000 0.00000 -0.00006 -0.00006 2.03989 A18 2.06653 0.00000 0.00000 0.00006 0.00006 2.06659 A19 1.69956 -0.00000 0.00000 0.00000 0.00000 1.69956 A20 1.77080 -0.00000 0.00000 0.00001 0.00001 1.77081 A21 1.95844 -0.00000 0.00000 0.00000 0.00000 1.95845 A22 1.93584 0.00000 0.00000 -0.00002 -0.00002 1.93583 A23 1.82518 0.00000 0.00000 0.00011 0.00011 1.82529 A24 1.95859 -0.00000 0.00000 -0.00005 -0.00005 1.95853 A25 1.89990 0.00000 0.00000 -0.00001 -0.00001 1.89989 A26 1.98067 0.00000 0.00000 0.00001 0.00001 1.98067 A27 1.92441 -0.00000 0.00000 -0.00004 -0.00004 1.92437 A28 1.87437 0.00000 0.00000 -0.00002 -0.00002 1.87435 A29 1.84289 -0.00000 0.00000 0.00000 0.00000 1.84290 A30 1.94540 0.00000 0.00000 -0.00010 -0.00010 1.94530 A31 1.93089 -0.00000 0.00000 0.00010 0.00010 1.93099 A32 1.95781 0.00000 0.00000 -0.00006 -0.00006 1.95776 A33 1.92372 0.00000 0.00000 0.00006 0.00006 1.92378 A34 1.86436 0.00000 0.00000 -0.00001 -0.00001 1.86435 A35 1.83786 0.00000 0.00000 -0.00002 -0.00002 1.83783 A36 1.96392 -0.00000 0.00000 0.00004 0.00004 1.96396 A37 1.91904 -0.00000 0.00000 -0.00004 -0.00004 1.91900 A38 1.95857 0.00000 0.00000 0.00010 0.00010 1.95867 A39 1.91190 -0.00000 0.00000 -0.00012 -0.00012 1.91179 A40 1.87270 0.00000 0.00000 0.00003 0.00003 1.87272 A41 1.81395 -0.00000 0.00000 -0.00010 -0.00010 1.81385 A42 1.90387 -0.00000 0.00000 -0.00000 -0.00000 1.90387 A43 1.96108 0.00000 0.00000 0.00005 0.00005 1.96113 A44 1.92935 0.00000 0.00000 0.00003 0.00003 1.92938 A45 1.97809 0.00000 0.00000 0.00000 0.00000 1.97809 A46 1.87697 -0.00000 0.00000 0.00002 0.00002 1.87698 A47 1.68782 0.00000 0.00000 0.00005 0.00005 1.68787 A48 2.15966 -0.00000 0.00000 -0.00001 -0.00001 2.15964 A49 2.06573 0.00001 0.00000 0.00003 0.00003 2.06576 A50 2.04039 -0.00000 0.00000 -0.00001 -0.00001 2.04039 A51 2.12164 0.00000 0.00000 0.00000 0.00000 2.12164 A52 2.09530 0.00000 0.00000 0.00000 0.00000 2.09530 A53 2.06625 -0.00000 0.00000 -0.00001 -0.00001 2.06624 A54 2.10133 0.00000 0.00000 0.00000 0.00000 2.10134 A55 2.08589 -0.00000 0.00000 -0.00000 -0.00000 2.08589 A56 2.09596 -0.00000 0.00000 0.00000 0.00000 2.09596 A57 2.07987 -0.00000 0.00000 -0.00000 -0.00000 2.07987 A58 2.10254 0.00000 0.00000 -0.00000 -0.00000 2.10254 A59 2.10076 0.00000 0.00000 0.00000 0.00000 2.10077 A60 2.09511 0.00000 0.00000 0.00000 0.00000 2.09511 A61 2.09709 0.00000 0.00000 0.00000 0.00000 2.09709 A62 2.09099 -0.00000 0.00000 -0.00001 -0.00001 2.09098 A63 2.12775 0.00000 0.00000 0.00000 0.00000 2.12775 A64 2.08849 -0.00000 0.00000 -0.00000 -0.00000 2.08849 A65 2.06679 -0.00000 0.00000 -0.00000 -0.00000 2.06679 A66 2.13002 -0.00001 0.00000 -0.00006 -0.00006 2.12996 A67 2.08933 0.00001 0.00000 0.00007 0.00007 2.08940 A68 2.06012 -0.00000 0.00000 -0.00001 -0.00001 2.06011 A69 2.11104 0.00000 0.00000 0.00001 0.00001 2.11105 A70 2.10009 -0.00000 0.00000 -0.00002 -0.00002 2.10007 A71 2.07205 0.00000 0.00000 0.00001 0.00001 2.07206 A72 2.09995 -0.00000 0.00000 -0.00001 -0.00001 2.09994 A73 2.08466 0.00000 0.00000 0.00001 0.00001 2.08467 A74 2.09858 -0.00000 0.00000 -0.00000 -0.00000 2.09858 A75 2.08354 0.00000 0.00000 0.00000 0.00000 2.08355 A76 2.09893 0.00000 0.00000 0.00000 0.00000 2.09893 A77 2.10069 -0.00000 0.00000 -0.00001 -0.00001 2.10068 A78 2.10138 0.00000 0.00000 0.00000 0.00000 2.10138 A79 2.09709 -0.00000 0.00000 -0.00001 -0.00001 2.09708 A80 2.08468 0.00000 0.00000 0.00001 0.00001 2.08469 A81 2.11003 -0.00000 0.00000 0.00000 0.00000 2.11004 A82 2.06651 0.00000 0.00000 0.00000 0.00000 2.06651 A83 2.10638 -0.00000 0.00000 -0.00001 -0.00001 2.10637 A84 2.08978 0.00000 0.00000 0.00007 0.00007 2.08985 A85 2.12050 -0.00000 0.00000 -0.00008 -0.00008 2.12041 A86 2.07280 0.00000 0.00000 0.00002 0.00002 2.07282 A87 2.10601 -0.00000 0.00000 -0.00002 -0.00002 2.10599 A88 2.09505 0.00000 0.00000 0.00001 0.00001 2.09506 A89 2.08210 -0.00000 0.00000 0.00001 0.00001 2.08211 A90 2.09644 0.00000 0.00000 0.00001 0.00001 2.09644 A91 2.08851 -0.00000 0.00000 -0.00001 -0.00001 2.08851 A92 2.09823 -0.00000 0.00000 -0.00000 -0.00000 2.09823 A93 2.08778 -0.00000 0.00000 0.00000 0.00000 2.08778 A94 2.09725 0.00000 0.00000 0.00001 0.00001 2.09725 A95 2.09813 -0.00000 0.00000 -0.00001 -0.00001 2.09813 A96 2.09847 -0.00000 0.00000 -0.00001 -0.00001 2.09846 A97 2.09709 -0.00000 0.00000 -0.00000 -0.00000 2.09709 A98 2.08750 0.00000 0.00000 0.00001 0.00001 2.08751 A99 2.10445 0.00000 0.00000 0.00000 0.00000 2.10445 A100 2.08791 -0.00000 0.00000 0.00001 0.00001 2.08792 A101 2.09057 0.00000 0.00000 -0.00001 -0.00001 2.09056 D1 -0.10559 -0.00000 0.00000 0.00005 0.00005 -0.10553 D2 -2.23190 0.00000 0.00000 0.00024 0.00024 -2.23167 D3 1.93929 0.00000 0.00000 0.00018 0.00018 1.93946 D4 3.11074 -0.00000 0.00000 -0.00027 -0.00027 3.11047 D5 0.98442 0.00000 0.00000 -0.00009 -0.00009 0.98434 D6 -1.12758 0.00000 0.00000 -0.00014 -0.00014 -1.12772 D7 1.35845 -0.00000 0.00000 -0.00013 -0.00013 1.35832 D8 -0.76787 0.00000 0.00000 0.00005 0.00005 -0.76781 D9 -2.87986 0.00000 0.00000 -0.00001 -0.00001 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-2.05152 0.00000 0.00000 0.00119 0.00119 -2.05034 D84 0.08717 0.00000 0.00000 0.00132 0.00132 0.08849 D85 2.17350 0.00000 0.00000 0.00136 0.00136 2.17486 D86 2.15663 -0.00000 0.00000 0.00120 0.00120 2.15783 D87 -1.98785 0.00000 0.00000 0.00133 0.00133 -1.98652 D88 0.09848 -0.00000 0.00000 0.00137 0.00137 0.09984 D89 -0.51011 0.00000 0.00000 -0.00079 -0.00079 -0.51090 D90 1.53047 -0.00000 0.00000 -0.00083 -0.00083 1.52965 D91 -2.64414 -0.00000 0.00000 -0.00078 -0.00078 -2.64492 D92 -2.65224 0.00000 0.00000 -0.00088 -0.00088 -2.65312 D93 -0.61166 -0.00000 0.00000 -0.00092 -0.00092 -0.61258 D94 1.49692 -0.00000 0.00000 -0.00087 -0.00087 1.49604 D95 1.55285 0.00000 0.00000 -0.00090 -0.00090 1.55195 D96 -2.68975 -0.00000 0.00000 -0.00094 -0.00094 -2.69069 D97 -0.58117 -0.00000 0.00000 -0.00089 -0.00089 -0.58207 D98 -2.95766 -0.00000 0.00000 -0.00005 -0.00005 -2.95772 D99 0.18179 -0.00000 0.00000 -0.00004 -0.00004 0.18175 D100 -0.01920 -0.00000 0.00000 0.00002 0.00002 -0.01918 D101 3.12026 -0.00000 0.00000 0.00003 0.00003 3.12029 D102 2.97611 -0.00000 0.00000 0.00003 0.00003 2.97614 D103 -0.18454 0.00000 0.00000 0.00004 0.00004 -0.18449 D104 0.02632 0.00000 0.00000 -0.00003 -0.00003 0.02629 D105 -3.13433 0.00000 0.00000 -0.00002 -0.00002 -3.13434 D106 0.00247 0.00000 0.00000 0.00000 0.00000 0.00247 D107 -3.13918 0.00000 0.00000 0.00002 0.00002 -3.13916 D108 -3.13702 0.00000 0.00000 -0.00001 -0.00001 -3.13703 D109 0.00451 0.00000 0.00000 0.00001 0.00001 0.00452 D110 0.00814 0.00000 0.00000 -0.00001 -0.00001 0.00813 D111 -3.13842 -0.00000 0.00000 -0.00003 -0.00003 -3.13846 D112 -3.13339 -0.00000 0.00000 -0.00003 -0.00003 -3.13342 D113 0.00323 -0.00000 0.00000 -0.00005 -0.00005 0.00318 D114 -0.00123 -0.00000 0.00000 0.00000 0.00000 -0.00122 D115 3.13809 -0.00000 0.00000 0.00002 0.00002 3.13811 D116 -3.13785 0.00000 0.00000 0.00002 0.00002 -3.13783 D117 0.00147 0.00000 0.00000 0.00004 0.00004 0.00151 D118 -0.01660 -0.00000 0.00000 0.00002 0.00002 -0.01658 D119 -3.13937 -0.00000 0.00000 0.00001 0.00001 -3.13936 D120 3.12726 -0.00000 0.00000 0.00001 0.00001 3.12726 D121 0.00449 -0.00000 0.00000 -0.00000 -0.00000 0.00449 D122 3.06811 0.00000 0.00000 -0.00002 -0.00002 3.06809 D123 -0.07537 -0.00000 0.00000 -0.00006 -0.00006 -0.07543 D124 0.01928 -0.00000 0.00000 -0.00004 -0.00004 0.01924 D125 -3.12421 -0.00000 0.00000 -0.00007 -0.00007 -3.12428 D126 -3.07730 -0.00000 0.00000 -0.00002 -0.00002 -3.07732 D127 0.03971 -0.00000 0.00000 -0.00004 -0.00004 0.03966 D128 -0.02623 -0.00000 0.00000 -0.00002 -0.00002 -0.02624 D129 3.09078 -0.00000 0.00000 -0.00004 -0.00004 3.09074 D130 0.00051 0.00000 0.00000 0.00005 0.00005 0.00056 D131 3.14093 0.00000 0.00000 0.00007 0.00007 3.14099 D132 -3.13922 0.00000 0.00000 0.00009 0.00009 -3.13913 D133 0.00120 0.00000 0.00000 0.00010 0.00010 0.00130 D134 -0.01381 -0.00000 0.00000 -0.00002 -0.00002 -0.01383 D135 3.13559 0.00000 0.00000 -0.00001 -0.00001 3.13558 D136 3.12896 -0.00000 0.00000 -0.00003 -0.00003 3.12893 D137 -0.00482 -0.00000 0.00000 -0.00003 -0.00003 -0.00485 D138 0.00689 -0.00000 0.00000 -0.00003 -0.00003 0.00686 D139 -3.12636 -0.00000 0.00000 -0.00005 -0.00005 -3.12641 D140 3.14067 -0.00000 0.00000 -0.00004 -0.00004 3.14063 D141 0.00742 -0.00000 0.00000 -0.00006 -0.00006 0.00736 D142 0.01349 0.00000 0.00000 0.00005 0.00005 0.01354 D143 -3.10296 0.00000 0.00000 0.00008 0.00008 -3.10288 D144 -3.13639 0.00000 0.00000 0.00007 0.00007 -3.13632 D145 0.03035 0.00000 0.00000 0.00009 0.00009 0.03045 D146 -3.12283 -0.00000 0.00000 -0.00022 -0.00022 -3.12305 D147 0.01111 -0.00000 0.00000 -0.00025 -0.00025 0.01086 D148 0.00329 -0.00000 0.00000 -0.00004 -0.00004 0.00325 D149 3.13723 -0.00000 0.00000 -0.00008 -0.00008 3.13716 D150 -3.13613 0.00000 0.00000 0.00022 0.00022 -3.13590 D151 0.03028 0.00000 0.00000 0.00023 0.00023 0.03050 D152 0.02122 0.00000 0.00000 0.00004 0.00004 0.02127 D153 -3.09556 0.00000 0.00000 0.00005 0.00005 -3.09551 D154 -0.02159 0.00000 0.00000 0.00000 0.00000 -0.02158 D155 3.12270 -0.00000 0.00000 -0.00001 -0.00001 3.12269 D156 3.12760 0.00000 0.00000 0.00004 0.00004 3.12764 D157 -0.01130 0.00000 0.00000 0.00003 0.00003 -0.01127 D158 0.01533 0.00000 0.00000 0.00003 0.00003 0.01536 D159 -3.13341 0.00000 0.00000 0.00004 0.00004 -3.13337 D160 -3.12897 0.00000 0.00000 0.00004 0.00004 -3.12893 D161 0.00548 0.00000 0.00000 0.00005 0.00005 0.00552 D162 0.00907 -0.00000 0.00000 -0.00002 -0.00002 0.00905 D163 3.13327 -0.00000 0.00000 -0.00002 -0.00002 3.13325 D164 -3.12538 -0.00000 0.00000 -0.00003 -0.00003 -3.12541 D165 -0.00117 -0.00000 0.00000 -0.00003 -0.00003 -0.00120 D166 -0.02758 -0.00000 0.00000 -0.00001 -0.00001 -0.02759 D167 3.08916 -0.00000 0.00000 -0.00001 -0.00001 3.08915 D168 3.13131 -0.00000 0.00000 -0.00002 -0.00002 3.13129 D169 -0.03513 -0.00000 0.00000 -0.00002 -0.00002 -0.03515 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.003364 0.001800 NO RMS Displacement 0.000620 0.001200 YES Predicted change in Energy=-1.554745D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8861 -DE/DX = 0.0 ! ! R2 R(1,16) 1.8379 -DE/DX = 0.0 ! ! R3 R(1,19) 1.9416 -DE/DX = 0.0 ! ! R4 R(1,30) 1.8658 -DE/DX = 0.0 ! ! R5 R(1,41) 1.8559 -DE/DX = 0.0 ! ! R6 R(2,3) 1.5245 -DE/DX = 0.0 ! ! R7 R(2,17) 1.0941 -DE/DX = 0.0 ! ! R8 R(2,18) 1.0967 -DE/DX = 0.0 ! ! R9 R(3,4) 1.5433 -DE/DX = 0.0 ! ! R10 R(3,7) 1.5389 -DE/DX = 0.0 ! ! R11 R(3,16) 1.4359 -DE/DX = 0.0 ! ! R12 R(4,5) 1.5472 -DE/DX = 0.0 ! ! R13 R(4,14) 1.0942 -DE/DX = 0.0 ! ! R14 R(4,15) 1.0986 -DE/DX = 0.0 ! ! R15 R(5,6) 1.561 -DE/DX = 0.0 ! ! R16 R(5,12) 1.0953 -DE/DX = 0.0 ! ! R17 R(5,13) 1.0948 -DE/DX = 0.0 ! ! R18 R(6,7) 1.5422 -DE/DX = 0.0 ! ! R19 R(6,10) 1.0952 -DE/DX = 0.0 ! ! R20 R(6,11) 1.0944 -DE/DX = 0.0 ! ! R21 R(7,8) 1.0989 -DE/DX = 0.0 ! ! R22 R(7,9) 1.0951 -DE/DX = 0.0 ! ! R23 R(19,20) 1.4028 -DE/DX = 0.0 ! ! R24 R(19,24) 1.4093 -DE/DX = 0.0 ! ! R25 R(20,21) 1.3996 -DE/DX = 0.0 ! ! R26 R(20,29) 1.085 -DE/DX = 0.0 ! ! R27 R(21,22) 1.3929 -DE/DX = 0.0 ! ! R28 R(21,28) 1.0875 -DE/DX = 0.0 ! ! R29 R(22,23) 1.3971 -DE/DX = 0.0 ! ! R30 R(22,27) 1.087 -DE/DX = 0.0 ! ! R31 R(23,24) 1.3942 -DE/DX = 0.0 ! ! R32 R(23,26) 1.0875 -DE/DX = 0.0 ! ! R33 R(24,25) 1.0886 -DE/DX = 0.0 ! ! R34 R(30,31) 1.4062 -DE/DX = 0.0 ! ! R35 R(30,35) 1.4056 -DE/DX = 0.0 ! ! R36 R(31,32) 1.3955 -DE/DX = 0.0 ! ! R37 R(31,40) 1.0828 -DE/DX = 0.0 ! ! R38 R(32,33) 1.3949 -DE/DX = 0.0 ! ! R39 R(32,39) 1.0869 -DE/DX = 0.0 ! ! R40 R(33,34) 1.3947 -DE/DX = 0.0 ! ! R41 R(33,38) 1.087 -DE/DX = 0.0 ! ! R42 R(34,35) 1.3954 -DE/DX = 0.0 ! ! R43 R(34,37) 1.0869 -DE/DX = 0.0 ! ! R44 R(35,36) 1.0819 -DE/DX = 0.0 ! ! R45 R(41,42) 1.4028 -DE/DX = 0.0 ! ! R46 R(41,46) 1.4002 -DE/DX = 0.0 ! ! R47 R(42,43) 1.3949 -DE/DX = 0.0 ! ! R48 R(42,51) 1.0857 -DE/DX = 0.0 ! ! R49 R(43,44) 1.3961 -DE/DX = 0.0 ! ! R50 R(43,50) 1.0868 -DE/DX = 0.0 ! ! R51 R(44,45) 1.3951 -DE/DX = 0.0 ! ! R52 R(44,49) 1.0869 -DE/DX = 0.0 ! ! R53 R(45,46) 1.3961 -DE/DX = 0.0 ! ! R54 R(45,48) 1.0869 -DE/DX = 0.0 ! ! R55 R(46,47) 1.0832 -DE/DX = 0.0 ! ! A1 A(2,1,16) 73.3445 -DE/DX = 0.0 ! ! A2 A(2,1,19) 90.8382 -DE/DX = 0.0 ! ! A3 A(2,1,30) 122.742 -DE/DX = 0.0 ! ! A4 A(2,1,41) 126.6523 -DE/DX = 0.0 ! ! A5 A(16,1,19) 163.6347 -DE/DX = 0.0 ! ! A6 A(16,1,30) 93.9568 -DE/DX = 0.0 ! ! A7 A(16,1,41) 89.9364 -DE/DX = 0.0 ! ! A8 A(19,1,30) 98.2664 -DE/DX = 0.0 ! ! A9 A(19,1,41) 96.4526 -DE/DX = 0.0 ! ! A10 A(30,1,41) 108.3538 -DE/DX = 0.0 ! ! A11 A(1,2,3) 91.7405 -DE/DX = 0.0 ! ! A12 A(1,2,17) 114.1639 -DE/DX = 0.0 ! ! A13 A(1,2,18) 109.4082 -DE/DX = 0.0 ! ! A14 A(3,2,17) 117.9291 -DE/DX = 0.0 ! ! A15 A(3,2,18) 114.8591 -DE/DX = 0.0 ! ! A16 A(17,2,18) 107.8986 -DE/DX = 0.0 ! ! A17 A(2,3,4) 116.8773 -DE/DX = 0.0 ! ! A18 A(2,3,7) 118.4071 -DE/DX = 0.0 ! ! A19 A(2,3,16) 97.3778 -DE/DX = 0.0 ! ! A20 A(4,3,7) 101.46 -DE/DX = 0.0 ! ! A21 A(4,3,16) 112.2107 -DE/DX = 0.0 ! ! A22 A(7,3,16) 110.9147 -DE/DX = 0.0 ! ! A23 A(3,4,5) 104.5815 -DE/DX = 0.0 ! ! A24 A(3,4,14) 112.2156 -DE/DX = 0.0 ! ! A25 A(3,4,15) 108.8557 -DE/DX = 0.0 ! ! A26 A(5,4,14) 113.4843 -DE/DX = 0.0 ! ! A27 A(5,4,15) 110.2585 -DE/DX = 0.0 ! ! A28 A(14,4,15) 107.3924 -DE/DX = 0.0 ! ! A29 A(4,5,6) 105.5902 -DE/DX = 0.0 ! ! A30 A(4,5,12) 111.4574 -DE/DX = 0.0 ! ! A31 A(4,5,13) 110.6378 -DE/DX = 0.0 ! ! A32 A(6,5,12) 112.1712 -DE/DX = 0.0 ! ! A33 A(6,5,13) 110.2247 -DE/DX = 0.0 ! ! A34 A(12,5,13) 106.8195 -DE/DX = 0.0 ! ! A35 A(5,6,7) 105.3001 -DE/DX = 0.0 ! ! A36 A(5,6,10) 112.5265 -DE/DX = 0.0 ! ! A37 A(5,6,11) 109.9505 -DE/DX = 0.0 ! ! A38 A(7,6,10) 112.2236 -DE/DX = 0.0 ! ! A39 A(7,6,11) 109.5373 -DE/DX = 0.0 ! ! A40 A(10,6,11) 107.2992 -DE/DX = 0.0 ! ! A41 A(3,7,6) 103.9259 -DE/DX = 0.0 ! ! A42 A(3,7,8) 109.0835 -DE/DX = 0.0 ! ! A43 A(3,7,9) 112.3643 -DE/DX = 0.0 ! ! A44 A(6,7,8) 110.5456 -DE/DX = 0.0 ! ! A45 A(6,7,9) 113.3363 -DE/DX = 0.0 ! ! A46 A(8,7,9) 107.5432 -DE/DX = 0.0 ! ! A47 A(1,16,3) 96.7076 -DE/DX = 0.0 ! ! A48 A(1,19,20) 123.7384 -DE/DX = 0.0 ! ! A49 A(1,19,24) 118.3593 -DE/DX = 0.0 ! ! A50 A(20,19,24) 116.9056 -DE/DX = 0.0 ! ! A51 A(19,20,21) 121.5613 -DE/DX = 0.0 ! ! A52 A(19,20,29) 120.0518 -DE/DX = 0.0 ! ! A53 A(21,20,29) 118.3868 -DE/DX = 0.0 ! ! A54 A(20,21,22) 120.3977 -DE/DX = 0.0 ! ! A55 A(20,21,28) 119.5128 -DE/DX = 0.0 ! ! A56 A(22,21,28) 120.0896 -DE/DX = 0.0 ! ! A57 A(21,22,23) 119.1678 -DE/DX = 0.0 ! ! A58 A(21,22,27) 120.4666 -DE/DX = 0.0 ! ! A59 A(23,22,27) 120.365 -DE/DX = 0.0 ! ! A60 A(22,23,24) 120.0411 -DE/DX = 0.0 ! ! A61 A(22,23,26) 120.1546 -DE/DX = 0.0 ! ! A62 A(24,23,26) 119.8042 -DE/DX = 0.0 ! ! A63 A(19,24,23) 121.9111 -DE/DX = 0.0 ! ! A64 A(19,24,25) 119.6619 -DE/DX = 0.0 ! ! A65 A(23,24,25) 118.4183 -DE/DX = 0.0 ! ! A66 A(1,30,31) 122.0379 -DE/DX = 0.0 ! ! A67 A(1,30,35) 119.7139 -DE/DX = 0.0 ! ! A68 A(31,30,35) 118.0358 -DE/DX = 0.0 ! ! A69 A(30,31,32) 120.9542 -DE/DX = 0.0 ! ! A70 A(30,31,40) 120.3252 -DE/DX = 0.0 ! ! A71 A(32,31,40) 118.7204 -DE/DX = 0.0 ! ! A72 A(31,32,33) 120.3176 -DE/DX = 0.0 ! ! A73 A(31,32,39) 119.4428 -DE/DX = 0.0 ! ! A74 A(33,32,39) 120.2395 -DE/DX = 0.0 ! ! A75 A(32,33,34) 119.3785 -DE/DX = 0.0 ! ! A76 A(32,33,38) 120.26 -DE/DX = 0.0 ! ! A77 A(34,33,38) 120.36 -DE/DX = 0.0 ! ! A78 A(33,34,35) 120.4002 -DE/DX = 0.0 ! ! A79 A(33,34,37) 120.1541 -DE/DX = 0.0 ! ! A80 A(35,34,37) 119.444 -DE/DX = 0.0 ! ! A81 A(30,35,34) 120.8961 -DE/DX = 0.0 ! ! A82 A(30,35,36) 118.4026 -DE/DX = 0.0 ! ! A83 A(34,35,36) 120.6861 -DE/DX = 0.0 ! ! A84 A(1,41,42) 119.7397 -DE/DX = 0.0 ! ! A85 A(1,41,46) 121.4907 -DE/DX = 0.0 ! ! A86 A(42,41,46) 118.7636 -DE/DX = 0.0 ! ! A87 A(41,42,43) 120.6646 -DE/DX = 0.0 ! ! A88 A(41,42,51) 120.0381 -DE/DX = 0.0 ! ! A89 A(43,42,51) 119.2959 -DE/DX = 0.0 ! ! A90 A(42,43,44) 120.1174 -DE/DX = 0.0 ! ! A91 A(42,43,50) 119.6627 -DE/DX = 0.0 ! ! A92 A(44,43,50) 120.2197 -DE/DX = 0.0 ! ! A93 A(43,44,45) 119.6211 -DE/DX = 0.0 ! ! A94 A(43,44,49) 120.1638 -DE/DX = 0.0 ! ! A95 A(45,44,49) 120.2138 -DE/DX = 0.0 ! ! A96 A(44,45,46) 120.2327 -DE/DX = 0.0 ! ! A97 A(44,45,48) 120.1543 -DE/DX = 0.0 ! ! A98 A(46,45,48) 119.6056 -DE/DX = 0.0 ! ! A99 A(41,46,45) 120.576 -DE/DX = 0.0 ! ! A100 A(41,46,47) 119.6287 -DE/DX = 0.0 ! ! A101 A(45,46,47) 119.7801 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) -6.0466 -DE/DX = 0.0 ! ! D2 D(16,1,2,17) -127.8651 -DE/DX = 0.0 ! ! D3 D(16,1,2,18) 111.1231 -DE/DX = 0.0 ! ! D4 D(19,1,2,3) 178.2168 -DE/DX = 0.0 ! ! D5 D(19,1,2,17) 56.3983 -DE/DX = 0.0 ! ! D6 D(19,1,2,18) -64.6135 -DE/DX = 0.0 ! ! D7 D(30,1,2,3) 77.826 -DE/DX = 0.0 ! ! D8 D(30,1,2,17) -43.9925 -DE/DX = 0.0 ! ! D9 D(30,1,2,18) -165.0043 -DE/DX = 0.0 ! ! D10 D(41,1,2,3) -83.0995 -DE/DX = 0.0 ! ! D11 D(41,1,2,17) 155.082 -DE/DX = 0.0 ! ! D12 D(41,1,2,18) 34.0702 -DE/DX = 0.0 ! ! D13 D(2,1,16,3) 6.4625 -DE/DX = 0.0 ! ! D14 D(19,1,16,3) 21.7591 -DE/DX = 0.0 ! ! D15 D(30,1,16,3) -116.5757 -DE/DX = 0.0 ! ! D16 D(41,1,16,3) 135.0297 -DE/DX = 0.0 ! ! D17 D(2,1,19,20) 104.6607 -DE/DX = 0.0 ! ! D18 D(2,1,19,24) -63.5473 -DE/DX = 0.0 ! ! D19 D(16,1,19,20) 90.019 -DE/DX = 0.0 ! ! D20 D(16,1,19,24) -78.1891 -DE/DX = 0.0 ! ! D21 D(30,1,19,20) -132.0601 -DE/DX = 0.0 ! ! D22 D(30,1,19,24) 59.7319 -DE/DX = 0.0 ! ! D23 D(41,1,19,20) -22.3872 -DE/DX = 0.0 ! ! D24 D(41,1,19,24) 169.4048 -DE/DX = 0.0 ! ! D25 D(2,1,30,31) 113.0125 -DE/DX = 0.0 ! ! D26 D(2,1,30,35) -72.3883 -DE/DX = 0.0 ! ! D27 D(16,1,30,31) -174.2706 -DE/DX = 0.0 ! ! D28 D(16,1,30,35) 0.3285 -DE/DX = 0.0 ! ! D29 D(19,1,30,31) 16.6398 -DE/DX = 0.0 ! ! D30 D(19,1,30,35) -168.7611 -DE/DX = 0.0 ! ! D31 D(41,1,30,31) -83.0229 -DE/DX = 0.0 ! ! D32 D(41,1,30,35) 91.5762 -DE/DX = 0.0 ! ! D33 D(2,1,41,42) -155.825 -DE/DX = 0.0 ! ! D34 D(2,1,41,46) 25.0761 -DE/DX = 0.0 ! ! D35 D(16,1,41,42) 135.1575 -DE/DX = 0.0 ! ! D36 D(16,1,41,46) -43.9414 -DE/DX = 0.0 ! ! D37 D(19,1,41,42) -59.9416 -DE/DX = 0.0 ! ! D38 D(19,1,41,46) 120.9595 -DE/DX = 0.0 ! ! D39 D(30,1,41,42) 41.0094 -DE/DX = 0.0 ! ! D40 D(30,1,41,46) -138.0895 -DE/DX = 0.0 ! ! D41 D(1,2,3,4) -112.0514 -DE/DX = 0.0 ! ! D42 D(1,2,3,7) 126.1213 -DE/DX = 0.0 ! ! D43 D(1,2,3,16) 7.4838 -DE/DX = 0.0 ! ! D44 D(17,2,3,4) 6.6101 -DE/DX = 0.0 ! ! D45 D(17,2,3,7) -115.2172 -DE/DX = 0.0 ! ! D46 D(17,2,3,16) 126.1453 -DE/DX = 0.0 ! ! D47 D(18,2,3,4) 135.5854 -DE/DX = 0.0 ! ! D48 D(18,2,3,7) 13.758 -DE/DX = 0.0 ! ! D49 D(18,2,3,16) -104.8794 -DE/DX = 0.0 ! ! D50 D(2,3,4,5) -170.6593 -DE/DX = 0.0 ! ! D51 D(2,3,4,14) 65.9037 -DE/DX = 0.0 ! ! D52 D(2,3,4,15) -52.8254 -DE/DX = 0.0 ! ! D53 D(7,3,4,5) -40.3477 -DE/DX = 0.0 ! ! D54 D(7,3,4,14) -163.7847 -DE/DX = 0.0 ! ! D55 D(7,3,4,15) 77.4862 -DE/DX = 0.0 ! ! D56 D(16,3,4,5) 78.0902 -DE/DX = 0.0 ! ! D57 D(16,3,4,14) -45.3468 -DE/DX = 0.0 ! ! D58 D(16,3,4,15) -164.0759 -DE/DX = 0.0 ! ! D59 D(2,3,7,6) 172.3165 -DE/DX = 0.0 ! ! D60 D(2,3,7,8) 54.3867 -DE/DX = 0.0 ! ! D61 D(2,3,7,9) -64.7724 -DE/DX = 0.0 ! ! D62 D(4,3,7,6) 42.9655 -DE/DX = 0.0 ! ! D63 D(4,3,7,8) -74.9643 -DE/DX = 0.0 ! ! D64 D(4,3,7,9) 165.8766 -DE/DX = 0.0 ! ! D65 D(16,3,7,6) -76.4001 -DE/DX = 0.0 ! ! D66 D(16,3,7,8) 165.6701 -DE/DX = 0.0 ! ! D67 D(16,3,7,9) 46.511 -DE/DX = 0.0 ! ! D68 D(2,3,16,1) -7.731 -DE/DX = 0.0 ! ! D69 D(4,3,16,1) 115.3114 -DE/DX = 0.0 ! ! D70 D(7,3,16,1) -131.9962 -DE/DX = 0.0 ! ! D71 D(3,4,5,6) 22.4975 -DE/DX = 0.0 ! ! D72 D(3,4,5,12) 144.546 -DE/DX = 0.0 ! ! D73 D(3,4,5,13) -96.7515 -DE/DX = 0.0 ! ! D74 D(14,4,5,6) 145.1121 -DE/DX = 0.0 ! ! D75 D(14,4,5,12) -92.8395 -DE/DX = 0.0 ! ! D76 D(14,4,5,13) 25.8631 -DE/DX = 0.0 ! ! D77 D(15,4,5,6) -94.3729 -DE/DX = 0.0 ! ! D78 D(15,4,5,12) 27.6755 -DE/DX = 0.0 ! ! D79 D(15,4,5,13) 146.378 -DE/DX = 0.0 ! ! D80 D(4,5,6,7) 4.1123 -DE/DX = 0.0 ! ! D81 D(4,5,6,10) 126.6582 -DE/DX = 0.0 ! ! D82 D(4,5,6,11) -113.8019 -DE/DX = 0.0 ! ! D83 D(12,5,6,7) -117.4757 -DE/DX = 0.0 ! ! D84 D(12,5,6,10) 5.0702 -DE/DX = 0.0 ! ! D85 D(12,5,6,11) 124.6101 -DE/DX = 0.0 ! ! D86 D(13,5,6,7) 123.6346 -DE/DX = 0.0 ! ! D87 D(13,5,6,10) -113.8195 -DE/DX = 0.0 ! ! D88 D(13,5,6,11) 5.7204 -DE/DX = 0.0 ! ! D89 D(5,6,7,3) -29.2722 -DE/DX = 0.0 ! ! D90 D(5,6,7,8) 87.6423 -DE/DX = 0.0 ! ! D91 D(5,6,7,9) -151.5425 -DE/DX = 0.0 ! ! D92 D(10,6,7,3) -152.0127 -DE/DX = 0.0 ! ! D93 D(10,6,7,8) -35.0982 -DE/DX = 0.0 ! ! D94 D(10,6,7,9) 85.717 -DE/DX = 0.0 ! ! D95 D(11,6,7,3) 88.9203 -DE/DX = 0.0 ! ! D96 D(11,6,7,8) -154.1652 -DE/DX = 0.0 ! ! D97 D(11,6,7,9) -33.35 -DE/DX = 0.0 ! ! D98 D(1,19,20,21) -169.4646 -DE/DX = 0.0 ! ! D99 D(1,19,20,29) 10.4134 -DE/DX = 0.0 ! ! D100 D(24,19,20,21) -1.0988 -DE/DX = 0.0 ! ! D101 D(24,19,20,29) 178.7792 -DE/DX = 0.0 ! ! D102 D(1,19,24,23) 170.5203 -DE/DX = 0.0 ! ! D103 D(1,19,24,25) -10.5708 -DE/DX = 0.0 ! ! D104 D(20,19,24,23) 1.5064 -DE/DX = 0.0 ! ! D105 D(20,19,24,25) -179.5847 -DE/DX = 0.0 ! ! D106 D(19,20,21,22) 0.1416 -DE/DX = 0.0 ! ! D107 D(19,20,21,28) -179.8609 -DE/DX = 0.0 ! ! D108 D(29,20,21,22) -179.7384 -DE/DX = 0.0 ! ! D109 D(29,20,21,28) 0.2591 -DE/DX = 0.0 ! ! D110 D(20,21,22,23) 0.4658 -DE/DX = 0.0 ! ! D111 D(20,21,22,27) -179.8203 -DE/DX = 0.0 ! ! D112 D(28,21,22,23) -179.5317 -DE/DX = 0.0 ! ! D113 D(28,21,22,27) 0.1822 -DE/DX = 0.0 ! ! D114 D(21,22,23,24) -0.0702 -DE/DX = 0.0 ! ! D115 D(21,22,23,26) 179.8004 -DE/DX = 0.0 ! ! D116 D(27,22,23,24) -179.7843 -DE/DX = 0.0 ! ! D117 D(27,22,23,26) 0.0862 -DE/DX = 0.0 ! ! D118 D(22,23,24,19) -0.95 -DE/DX = 0.0 ! ! D119 D(22,23,24,25) -179.872 -DE/DX = 0.0 ! ! D120 D(26,23,24,19) 179.179 -DE/DX = 0.0 ! ! D121 D(26,23,24,25) 0.257 -DE/DX = 0.0 ! ! D122 D(1,30,31,32) 175.7885 -DE/DX = 0.0 ! ! D123 D(1,30,31,40) -4.3219 -DE/DX = 0.0 ! ! D124 D(35,30,31,32) 1.1025 -DE/DX = 0.0 ! ! D125 D(35,30,31,40) -179.0079 -DE/DX = 0.0 ! ! D126 D(1,30,35,34) -176.3173 -DE/DX = 0.0 ! ! D127 D(1,30,35,36) 2.2726 -DE/DX = 0.0 ! ! D128 D(31,30,35,34) -1.5037 -DE/DX = 0.0 ! ! D129 D(31,30,35,36) 177.0862 -DE/DX = 0.0 ! ! D130 D(30,31,32,33) 0.0323 -DE/DX = 0.0 ! ! D131 D(30,31,32,39) 179.9657 -DE/DX = 0.0 ! ! D132 D(40,31,32,33) -179.8591 -DE/DX = 0.0 ! ! D133 D(40,31,32,39) 0.0743 -DE/DX = 0.0 ! ! D134 D(31,32,33,34) -0.7924 -DE/DX = 0.0 ! ! D135 D(31,32,33,38) 179.6552 -DE/DX = 0.0 ! ! D136 D(39,32,33,34) 179.2747 -DE/DX = 0.0 ! ! D137 D(39,32,33,38) -0.2776 -DE/DX = 0.0 ! ! D138 D(32,33,34,35) 0.3929 -DE/DX = 0.0 ! ! D139 D(32,33,34,37) -179.1303 -DE/DX = 0.0 ! ! D140 D(38,33,34,35) 179.9448 -DE/DX = 0.0 ! ! D141 D(38,33,34,37) 0.4216 -DE/DX = 0.0 ! ! D142 D(33,34,35,30) 0.7756 -DE/DX = 0.0 ! ! D143 D(33,34,35,36) -177.782 -DE/DX = 0.0 ! ! D144 D(37,34,35,30) -179.6978 -DE/DX = 0.0 ! ! D145 D(37,34,35,36) 1.7446 -DE/DX = 0.0 ! ! D146 D(1,41,42,43) -178.9373 -DE/DX = 0.0 ! ! D147 D(1,41,42,51) 0.6223 -DE/DX = 0.0 ! ! D148 D(46,41,42,43) 0.1862 -DE/DX = 0.0 ! ! D149 D(46,41,42,51) 179.7458 -DE/DX = 0.0 ! ! D150 D(1,41,46,45) -179.6741 -DE/DX = 0.0 ! ! D151 D(1,41,46,47) 1.7476 -DE/DX = 0.0 ! ! D152 D(42,41,46,45) 1.2184 -DE/DX = 0.0 ! ! D153 D(42,41,46,47) -177.3599 -DE/DX = 0.0 ! ! D154 D(41,42,43,44) -1.2367 -DE/DX = 0.0 ! ! D155 D(41,42,43,50) 178.9171 -DE/DX = 0.0 ! ! D156 D(51,42,43,44) 179.2005 -DE/DX = 0.0 ! ! D157 D(51,42,43,50) -0.6457 -DE/DX = 0.0 ! ! D158 D(42,43,44,45) 0.88 -DE/DX = 0.0 ! ! D159 D(42,43,44,49) -179.5289 -DE/DX = 0.0 ! ! D160 D(50,43,44,45) -179.2747 -DE/DX = 0.0 ! ! D161 D(50,43,44,49) 0.3164 -DE/DX = 0.0 ! ! D162 D(43,44,45,46) 0.5183 -DE/DX = 0.0 ! ! D163 D(43,44,45,48) 179.5222 -DE/DX = 0.0 ! ! D164 D(49,44,45,46) -179.0726 -DE/DX = 0.0 ! ! D165 D(49,44,45,48) -0.0687 -DE/DX = 0.0 ! ! D166 D(44,45,46,41) -1.5809 -DE/DX = 0.0 ! ! D167 D(44,45,46,47) 176.9953 -DE/DX = 0.0 ! ! D168 D(48,45,46,41) 179.4097 -DE/DX = 0.0 ! ! D169 D(48,45,46,47) -2.0141 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.473287D+00 0.120297D+01 0.401269D+01 x -0.437020D+00 -0.111079D+01 -0.370521D+01 y 0.116793D+00 0.296857D+00 0.990209D+00 z -0.139187D+00 -0.353778D+00 -0.118008D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.265878D+03 0.393991D+02 0.438374D+02 aniso 0.555877D+02 0.823725D+01 0.916518D+01 xx 0.282935D+03 0.419266D+02 0.466496D+02 yx 0.371802D+01 0.550954D+00 0.613019D+00 yy 0.270657D+03 0.401072D+02 0.446253D+02 zx 0.136561D+02 0.202363D+01 0.225159D+01 zy -0.208429D+02 -0.308859D+01 -0.343652D+01 zz 0.244043D+03 0.361635D+02 0.402373D+02 ---------------------------------------------------------------------- Dipole orientation: 15 0.23666261 -0.73242525 -0.42031291 6 -2.68552703 -2.57200646 -1.30322109 6 -2.55453663 -1.64262356 -4.02687495 6 -4.66682560 0.16594701 -4.90604912 6 -4.28344882 0.39558560 -7.79535097 6 -2.78949856 -2.02033357 -8.59136241 6 -2.55682274 -3.61557030 -6.16337562 1 -4.20992319 -4.85285684 -5.94316695 1 -0.87083046 -4.81519039 -6.12909294 1 -3.71739775 -3.05744635 -10.12320275 1 -0.90332191 -1.49601730 -9.25809229 1 -6.09194251 0.55841462 -8.78870688 1 -3.19379095 2.09351265 -8.25347463 1 -4.60219567 1.98196614 -3.91935460 1 -6.50739236 -0.70031343 -4.49166409 8 -0.14721914 -0.40220493 -3.85637929 1 -4.36018350 -2.08472399 -0.19303147 1 -2.32471703 -4.59776755 -1.05581259 6 -0.04185339 -1.85676667 3.06119439 6 1.51114414 -3.71675422 4.13648908 6 0.98458892 -4.75698312 6.51049241 6 -1.12230315 -3.96381765 7.87461281 6 -2.71286349 -2.13082661 6.83513090 6 -2.18224084 -1.11629309 4.46219089 1 -3.45275719 0.31178036 3.70160972 1 -4.36949479 -1.49397600 7.87109779 1 -1.53016480 -4.76623731 9.72093479 1 2.23369563 -6.19263949 7.28634452 1 3.16391559 -4.38559556 3.12396747 6 0.19634880 2.74441264 0.16457980 6 0.65330531 3.77455970 2.57110922 6 0.77570606 6.38454676 2.92839693 6 0.44339718 8.02353427 0.89088088 6 0.01884472 7.02895064 -1.51258767 6 -0.08877101 4.41958918 -1.87699159 1 -0.35047297 3.63720707 -3.74772721 1 -0.21657776 8.28370822 -3.12167674 1 0.52861353 10.05642534 1.17309409 1 1.13026384 7.13061264 4.80891439 1 0.91426229 2.54748324 4.18772118 6 3.56434611 -1.73406772 -0.89281662 6 5.47344794 -0.71863402 0.64056151 6 7.99184178 -1.41366716 0.28957226 6 8.63294107 -3.17261168 -1.56931395 6 6.74553482 -4.20308800 -3.09457042 6 4.23231777 -3.46545332 -2.77906711 1 2.79106717 -4.20431894 -4.03086849 1 7.22806390 -5.56275712 -4.55645124 1 10.59303152 -3.72595963 -1.83440891 1 9.45008512 -0.58263402 1.47329210 1 5.00040339 0.63289785 2.11000546 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.473287D+00 0.120297D+01 0.401269D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.473287D+00 0.120297D+01 0.401269D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.265878D+03 0.393991D+02 0.438374D+02 aniso 0.555877D+02 0.823725D+01 0.916518D+01 xx 0.248015D+03 0.367521D+02 0.408922D+02 yx -0.244895D+02 -0.362896D+01 -0.403777D+01 yy 0.262049D+03 0.388316D+02 0.432060D+02 zx 0.471603D+01 0.698844D+00 0.777568D+00 zy 0.242167D+01 0.358855D+00 0.399280D+00 zz 0.287571D+03 0.426136D+02 0.474140D+02 ---------------------------------------------------------------------- 1\1\GINC-COMPUTE-2-47\Freq\RB3LYP\6-31G(d)\C24H25O1P1\AVANAARTSEN\06-A pr-2019\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d) Freq\\C24H25OP\\0,1\P,0.3163449871,0.336509489,0.045414057\C,0.39 16369488,0.8765926342,1.8509005517\C,1.6595413109,0.0644650174,2.08939 65759\C,1.5392939014,-1.1591760546,3.0221691674\C,2.9989002354,-1.6165 53989,3.2544966799\C,3.8826556724,-0.3630096777,2.9638705492\C,2.88691 5234,0.7801676324,2.6806400042\H,2.5961755426,1.2788273735,3.615692377 2\H,3.2863034527,1.5466789096,2.0081334428\H,4.5602817567,-0.126511731 1,3.7910896683\H,4.5000862837,-0.5387271831,2.0775227577\H,3.142632213 6,-1.996890842,4.2715042528\H,3.2612557062,-2.4310713368,2.5716308286\ H,0.8996242099,-1.9400818611,2.5998920645\H,1.0852609559,-0.8397268895 ,3.9701541375\O,1.8952348667,-0.3144788912,0.724600711\H,-0.4985531629 ,0.6198028657,2.4327815945\H,0.5246345998,1.9640621582,1.9006292843\C, -1.3303343812,1.332168104,-0.2134780789\C,-1.4020920777,2.5552350445,- 0.8967718297\C,-2.5602283442,3.3407433266,-0.8730950953\C,-3.681026510 2,2.9225893513,-0.1594727959\C,-3.6310335227,1.7143127297,0.5401272196 \C,-2.4702883487,0.9422798619,0.5176529686\H,-2.4610694632,0.004434197 9,1.0703429574\H,-4.4956385592,1.3740865088,1.1052201595\H,-4.58205390 8,3.5303285055,-0.1427276589\H,-2.5800674621,4.2824121469,-1.416710037 7\H,-0.5466590806,2.9142953721,-1.4594498832\C,-0.3006872138,-1.344154 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A. LINCOLN Job cpu time: 0 days 5 hours 2 minutes 41.4 seconds. Elapsed time: 0 days 5 hours 2 minutes 28.8 seconds. File lengths (MBytes): RWF= 1173 Int= 0 D2E= 0 Chk= 19 Scr= 1 Normal termination of Gaussian 16 at Sat Apr 6 20:28:24 2019.