Gaussian 16 GINC-C151605 ANFRY Original File: 10_4 ES64L-G16RevC.02 7-Oct-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 41 41 (5D, 7F) 6-311+G(d,p) RB3LYP 6-311+G(d,p) FOpt # opt freq b3lyp/6-311+g(d,p) nosymm pop=(mk,dipole) int=grid=ultrafine scf=xqc 672.1459639999998 -1 1 AuxInfo=1/0/N:5;6;7;13;14;21;24;25;32;33;34;9;10;11;12;15;16;17;18;19;20;22;26;27;28;29;30;38;39;40;41;2;3;4;8;23;31;35;36;1;37/rA:41nS0O0O0O0C0C0C0O0F0F0F0F0C0C0F0F0F0F0F0F0C0F0O0C0C0F0F0F0F0F0O0C0C0C0O0O0H0F0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.2461,4.715,4.0143;-2.8793,4.3877,4.2555;-5.2167,4.286,4.9963;-4.486,6.0447,3.457;-4.712,3.6044,2.5427;-5.0485,2.2207,3.0906;-4.236,.8731,4.9025;-4.098,1.9391,4.0364;-3.6999,3.5195,1.6541;-5.7707,4.107,1.8738;-6.3,2.1855,3.5632;-5.0652,-.0891,4.42;-2.8236,.221,5.0277;-4.7949,1.2774,6.3083;-5.0269,1.2566,2.1278;-2.8655,-.8901,5.7675;-1.925,1.0238,5.5662;-4.9467,.1235,7.0139;-3.8985,1.9796,7.0034;-2.3872,-.1374,3.8236;-6.4322,3.8505,7.6671;-5.1394,4.1478,7.6551;-5.9832,1.8985,6.1321;-6.714,2.3738,7.2149;-8.2074,2.2209,6.7984;-6.5309,1.5828,8.3049;-6.7766,3.8936,8.9911;-8.4865,2.7727,5.6349;-8.5107,.9233,6.7113;-9.023,2.7412,7.7149;-7.2298,4.6688,6.9563;-7.015,6.0649,7.0192;-8.3887,6.6953,6.6878;-5.8858,6.541,6.0208;-4.7741,6.7254,6.4111;-6.3949,6.7416,4.8502;-5.6304,6.6331,4.1403;-8.2906,8.0189,6.539;-8.9433,6.2022,5.5919;-9.2585,6.4938,7.6866;-6.7058,6.4382,8.29; g16 Output=./10_4.log nosave mem=6000mb nproc=8 # opt freq b3lyp/6-311+g(d,p) nosymm pop=(mk,dipole) int=grid=ultrafin 1/18=20,19=15,26=4,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,75=-5/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,15=24,20=1,28=1/1,2 7/30=1/1,2,3,16 1/18=20,19=15,26=4/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7/30=1/1,2,3,16 1/18=20,19=15,26=4/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,15=24,19=2,20=1,28=1/1,2 99/9=1/99 Original File: 10_4 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 1 5 5 5 6 6 6 7 7 7 7 13 13 13 14 14 14 21 21 21 21 23 24 24 25 25 25 31 32 32 32 33 33 33 34 34 36 2 3 4 5 6 9 10 8 11 15 8 12 13 14 16 17 20 18 19 23 22 24 27 31 24 25 26 28 29 30 32 33 34 41 38 39 40 35 36 37 1.426 1.4458 1.4616 1.9016 1.5259 1.3495 1.3494 1.3701 1.3383 1.3627 1.3804 1.3588 1.5607 1.5659 1.3355 1.3198 1.3298 1.3611 1.3342 1.3523 1.3265 1.5699 1.3688 1.3457 1.3901 1.558 1.3591 1.3176 1.3354 1.3325 1.414 1.5473 1.5807 1.3601 1.3356 1.3235 1.3396 1.1926 1.2921 1.0489 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 2 2 2 3 3 4 1 1 1 6 6 9 5 5 5 8 8 11 8 8 8 12 12 13 6 7 7 7 16 16 17 7 7 7 18 18 19 22 22 22 24 24 27 14 21 21 21 23 23 25 24 24 24 28 28 29 21 31 31 31 33 33 34 32 32 32 38 38 39 32 32 35 34 1 1 1 1 1 1 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 13 13 13 13 13 13 14 14 14 14 14 14 21 21 21 21 21 21 23 24 24 24 24 24 24 25 25 25 25 25 25 31 32 32 32 32 32 32 33 33 33 33 33 33 34 34 34 36 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 2 2 2 3 3 3 4 4 4 1 1 1 9 9 9 10 10 10 5 11 15 12 13 14 8 8 8 12 12 12 14 14 14 8 8 8 12 12 12 13 13 13 7 18 19 22 22 22 27 27 27 31 31 31 22 24 27 14 14 14 21 21 21 23 23 23 26 26 26 21 21 21 31 31 31 34 34 34 41 41 41 31 31 33 33 41 41 32 35 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 14 14 14 21 21 21 21 21 21 21 21 21 21 21 21 23 23 23 24 24 24 24 24 24 24 24 24 31 31 31 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 34 34 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 23 23 23 24 24 24 24 24 24 24 24 24 31 31 31 24 24 24 25 25 25 25 25 25 25 25 25 32 32 32 33 33 33 33 33 33 33 33 33 34 34 34 34 34 34 36 36 6 9 10 6 9 10 6 9 10 8 11 15 8 11 15 8 11 15 7 7 7 6 6 6 16 17 20 16 17 20 16 17 20 18 19 23 18 19 23 18 19 23 24 24 24 23 25 26 23 25 26 23 25 26 32 32 32 21 25 26 28 29 30 28 29 30 28 29 30 33 34 41 38 39 40 38 39 40 38 39 40 35 36 35 36 35 36 37 37 82.0324 -38.8625 -157.3762 -39.8044 -160.6992 80.787 -158.029 81.0761 -37.4376 -42.8209 81.0795 -162.5579 78.7522 -157.3474 -40.9848 -164.0077 -40.1072 76.2553 168.1168 45.8788 -70.0495 23.0467 139.4435 -98.1056 -175.1779 63.5038 -57.2949 -54.7661 -176.0844 63.1169 60.7968 -60.5214 178.6799 176.5474 -70.0007 56.9417 52.0041 165.456 -67.6016 -63.5961 49.8558 176.7983 -179.8485 63.3432 -54.8229 -41.6528 -161.4188 83.1414 -154.6226 85.6115 -29.8284 87.7337 -32.0322 -147.4721 -42.28 -169.765 75.6976 90.229 -147.4942 -32.6269 74.0213 -165.9965 -48.4967 -52.6038 67.3784 -175.1218 -170.3157 -50.3336 67.1663 -154.4611 83.5675 -39.6869 -171.8073 -49.9143 70.2175 -49.7705 72.1226 -167.7457 71.0404 -167.0666 -46.9349 -98.473 85.1047 143.728 -32.6944 24.8534 -151.5689 -155.1946 28.8218 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 41 1.00e+00 60 F Berny optimization. local minimum Step number 54 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00133 0.00198 0.00248 0.00267 0.00360 0.00409 0.00443 0.00507 0.00844 0.01321 0.01445 0.02150 0.02769 0.03703 0.04795 0.04905 0.05662 0.05864 0.06715 0.07118 0.07365 0.07725 0.07997 0.08204 0.08312 0.08482 0.08562 0.08715 0.08805 0.08879 0.09080 0.09196 0.09622 0.09700 0.10176 0.10553 0.11179 0.11476 0.12573 0.12779 0.14133 0.14491 0.15767 0.17462 0.18326 0.18548 0.18971 0.19354 0.19809 0.20604 0.21286 0.21650 0.22030 0.22389 0.23231 0.23503 0.24066 0.24291 0.24546 0.24708 0.25007 0.25056 0.25124 0.25281 0.25306 0.25489 0.25602 0.25911 0.26049 0.26449 0.26735 0.27267 0.27788 0.27883 0.28128 0.29029 0.29601 0.29766 0.31261 0.32422 0.36314 0.36967 0.39655 0.41165 0.46556 0.47292 0.49976 0.50645 0.52230 0.52505 0.53076 0.53308 0.53787 0.55046 0.55163 0.55187 0.56668 0.57486 0.57676 0.57870 0.58140 0.58260 0.58899 0.59063 0.59758 0.60213 0.61421 0.61650 0.64071 0.66893 0.81302 0.91202 1.03111 1.07726 1.26239 1.96862 7.19431 -1.47705553e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 2.76238 2.77088 2.83759 3.60267 2.94714 2.56376 2.56226 2.61658 2.54092 2.57059 2.61572 2.57326 2.97731 2.97748 2.53631 2.53022 2.52341 2.56975 2.53155 2.59780 2.53897 2.97428 2.56766 2.57331 2.64769 2.96556 2.56963 2.51781 2.53553 2.53518 2.67451 2.94208 2.97245 2.57351 2.53999 2.51930 2.54354 2.26967 2.45784 1.95698 2.05978 1.98045 1.78686 1.98728 1.82062 1.78256 2.05866 1.89662 1.89714 1.86717 1.85578 1.88159 1.89335 1.93953 1.89409 1.93517 1.94233 1.85932 1.98670 1.90698 1.87916 1.86192 1.87797 1.95242 2.15930 1.93759 1.93525 1.92403 1.89362 1.88084 1.89092 1.89119 1.92910 1.87469 1.87246 1.94468 1.95142 1.89740 1.86239 1.97833 1.88372 1.89447 1.94488 2.13235 1.89222 1.98506 1.86038 1.89498 1.96341 1.86935 1.94634 1.91232 1.93212 1.88823 1.90078 1.88242 2.11936 1.81136 1.99399 1.92363 1.96635 1.85747 1.90504 1.90955 1.96370 1.92626 1.89545 1.88132 1.88547 2.09801 1.90284 2.28210 2.01783 3.03750 0.91014 -1.13318 0.88155 -1.24580 2.99406 -1.19207 2.96376 0.92044 -1.15241 0.97930 3.01817 0.98992 3.12163 -1.12269 2.99709 -1.15439 0.88448 -2.89364 1.25518 -0.81108 -0.26977 1.80936 -2.34990 -2.95305 1.22380 -0.87017 -0.79812 -2.90445 1.28477 1.25108 -0.85525 -2.94922 -2.87710 -0.82997 1.30317 1.25784 -2.97821 -0.84507 -0.78169 1.26544 -2.88461 2.95679 0.88808 -1.20718 -0.85593 -2.96559 1.26170 -2.86969 1.30384 -0.75205 1.30326 -0.80640 -2.86229 -0.80003 -2.90999 1.30115 2.26059 -1.85808 0.20770 1.29860 -2.89456 -0.82061 -0.80951 1.28052 -2.92872 -2.93388 -0.84386 1.23009 -2.99392 1.14133 -1.01096 -3.06330 -0.95486 1.15257 -0.89731 1.21113 -2.96463 1.18986 -2.98488 -0.87746 -2.30821 0.85444 1.91349 -1.20705 -0.14591 3.01674 -3.00022 0.16539 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00002 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 -0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00002 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 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0.00004 0.00005 0.00005 0.00005 0.00007 0.00007 0.00003 0.00001 0.00001 -0.00010 -0.00009 -0.00006 -0.00010 -0.00009 -0.00006 -0.00009 -0.00008 -0.00006 0.00004 0.00004 0.00004 0.00001 -0.00000 -0.00002 0.00006 0.00005 0.00006 0.00006 0.00005 0.00006 0.00004 0.00004 0.00004 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00002 -0.00002 0.00002 -0.00004 0.00001 -0.00006 0.00002 -0.00005 -0.00004 -0.00012 -0.00002 -0.00001 0.00003 0.00003 0.00001 0.00003 -0.00002 0.00003 -0.00001 -0.00002 -0.00001 -0.00001 0.00004 0.00003 -0.00002 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00004 0.00001 -0.00001 0.00003 -0.00001 -0.00002 0.00003 0.00003 0.00001 -0.00003 -0.00009 -0.00001 0.00000 0.00005 -0.00003 0.00003 0.00000 0.00001 0.00001 0.00004 -0.00000 -0.00001 0.00000 -0.00000 0.00003 -0.00001 0.00005 -0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00004 0.00000 0.00001 -0.00001 -0.00004 -0.00001 0.00001 0.00001 0.00003 0.00000 -0.00002 -0.00003 0.00002 0.00001 -0.00000 0.00002 -0.00001 -0.00003 0.00002 0.00002 0.00000 -0.00001 -0.00003 0.00000 0.00001 0.00004 -0.00003 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00002 0.00001 0.00002 -0.00001 0.00003 -0.00000 -0.00002 -0.00002 0.00001 -0.00004 0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00008 0.00007 0.00011 0.00007 0.00006 0.00009 0.00007 0.00005 0.00009 0.00018 0.00018 0.00017 0.00019 0.00019 0.00018 0.00017 0.00017 0.00017 -0.00011 -0.00012 -0.00010 -0.00011 -0.00007 -0.00009 0.00006 0.00004 0.00006 0.00008 0.00007 0.00008 0.00005 0.00004 0.00005 0.00009 0.00012 0.00009 0.00010 0.00013 0.00010 0.00012 0.00015 0.00012 -0.00006 -0.00007 -0.00007 -0.00000 -0.00001 0.00002 -0.00003 -0.00003 -0.00000 -0.00000 -0.00001 0.00002 0.00008 0.00008 0.00011 -0.00007 -0.00008 -0.00009 0.00001 -0.00000 0.00001 -0.00002 -0.00003 -0.00002 -0.00001 -0.00003 -0.00001 0.00010 0.00009 0.00010 -0.00007 -0.00010 -0.00010 -0.00007 -0.00010 -0.00010 -0.00010 -0.00013 -0.00013 -0.00021 -0.00032 -0.00023 -0.00033 -0.00020 -0.00030 -0.00014 -0.00026 2.76236 2.77087 2.83762 3.60270 2.94715 2.56379 2.56224 2.61661 2.54090 2.57057 2.61570 2.57325 2.97735 2.97751 2.53629 2.53023 2.52343 2.56974 2.53156 2.59780 2.53892 2.97429 2.56765 2.57334 2.64768 2.96555 2.56966 2.51784 2.53553 2.53515 2.67442 2.94207 2.97245 2.57355 2.53996 2.51933 2.54354 2.26968 2.45784 1.95703 2.05978 1.98044 1.78686 1.98728 1.82065 1.78255 2.05870 1.89661 1.89712 1.86716 1.85579 1.88158 1.89336 1.93954 1.89409 1.93516 1.94234 1.85931 1.98669 1.90703 1.87916 1.86193 1.87796 1.95237 2.15929 1.93760 1.93526 1.92406 1.89362 1.88083 1.89089 1.89121 1.92911 1.87468 1.87248 1.94467 1.95139 1.89742 1.86240 1.97834 1.88371 1.89444 1.94488 2.13237 1.89225 1.98503 1.86037 1.89498 1.96342 1.86934 1.94632 1.91231 1.93211 1.88823 1.90079 1.88244 2.11937 1.81138 1.99398 1.92366 1.96635 1.85746 1.90503 1.90956 1.96366 1.92627 1.89544 1.88134 1.88549 2.09801 1.90285 2.28209 2.01782 3.03758 0.91021 -1.13307 0.88162 -1.24574 2.99415 -1.19200 2.96382 0.92053 -1.15223 0.97948 3.01834 0.99010 3.12181 -1.12251 2.99726 -1.15421 0.88465 -2.89375 1.25506 -0.81118 -0.26988 1.80930 -2.34999 -2.95300 1.22384 -0.87011 -0.79804 -2.90438 1.28485 1.25113 -0.85522 -2.94916 -2.87702 -0.82985 1.30326 1.25794 -2.97808 -0.84497 -0.78158 1.26559 -2.88449 2.95673 0.88801 -1.20725 -0.85593 -2.96560 1.26172 -2.86971 1.30380 -0.75206 1.30326 -0.80641 -2.86227 -0.79995 -2.90991 1.30126 2.26052 -1.85816 0.20761 1.29861 -2.89456 -0.82060 -0.80953 1.28049 -2.92874 -2.93390 -0.84388 1.23008 -2.99383 1.14142 -1.01086 -3.06337 -0.95495 1.15247 -0.89738 1.21103 -2.96473 1.18976 -2.98501 -0.87759 -2.30842 0.85412 1.91326 -1.20739 -0.14611 3.01644 -3.00036 0.16513 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000006 0.000633 0.000150 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.111160e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 1 5 5 5 6 6 6 7 7 7 7 13 13 13 14 14 14 21 21 21 21 23 24 24 25 25 25 31 32 32 32 33 33 33 34 34 36 2 3 4 5 6 9 10 8 11 15 8 12 13 14 16 17 20 18 19 23 22 24 27 31 24 25 26 28 29 30 32 33 34 41 38 39 40 35 36 37 1.4618 1.4663 1.5016 1.9064 1.5596 1.3567 1.3559 1.3846 1.3446 1.3603 1.3842 1.3617 1.5755 1.5756 1.3422 1.3389 1.3353 1.3599 1.3396 1.3747 1.3436 1.5739 1.3587 1.3617 1.4011 1.5693 1.3598 1.3324 1.3417 1.3416 1.4153 1.5569 1.573 1.3618 1.3441 1.3332 1.346 1.2011 1.3006 1.0356 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 2 2 2 3 3 4 1 1 1 6 6 9 5 5 5 8 8 11 8 8 8 12 12 13 6 7 7 7 16 16 17 7 7 7 18 18 19 22 22 22 24 24 27 14 21 21 21 23 23 25 24 24 24 28 28 29 21 31 31 31 33 33 34 32 32 32 38 38 39 32 32 35 34 1 1 1 1 1 1 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 13 13 13 13 13 13 14 14 14 14 14 14 21 21 21 21 21 21 23 24 24 24 24 24 24 25 25 25 25 25 25 31 32 32 32 32 32 32 33 33 33 33 33 33 34 34 34 36 3 4 5 4 5 5 6 9 10 9 10 10 8 11 15 11 15 15 12 13 14 13 14 14 7 16 17 20 17 20 20 18 19 23 19 23 23 24 27 31 27 31 31 24 23 25 26 25 26 26 28 29 30 29 30 30 32 33 34 41 34 41 41 38 39 40 39 40 40 35 36 36 37 118.0169 113.4716 102.3796 113.8629 104.3137 102.1329 117.9523 108.6684 108.698 106.9807 106.3286 107.8074 108.4812 111.1267 108.5232 110.8768 111.2876 106.5312 113.8296 109.262 107.6681 106.6801 107.6 111.8652 123.7187 111.0159 110.8815 110.2389 108.4963 107.7644 108.3419 108.3573 110.5291 107.4116 107.2842 111.4219 111.8079 108.7132 106.7069 113.3501 107.9293 108.5452 111.4337 122.1749 108.416 113.7355 106.5916 108.5746 112.4953 107.106 111.5169 109.5678 110.7023 108.1876 108.9067 107.8544 121.4307 103.7831 114.2472 110.2158 112.6637 106.4253 109.1509 109.4091 112.5114 110.3666 108.6012 107.7918 108.0298 120.2071 109.0245 130.7547 115.613 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 2 2 2 3 3 3 4 4 4 1 1 1 9 9 9 10 10 10 5 11 15 12 13 14 8 8 8 12 12 12 14 14 14 8 8 8 12 12 12 13 13 13 7 18 19 22 22 22 27 27 27 31 31 31 22 24 27 14 14 14 21 21 21 23 23 23 26 26 26 21 21 21 31 31 31 34 34 34 41 41 41 31 31 33 33 41 41 32 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 14 14 14 21 21 21 21 21 21 21 21 21 21 21 21 23 23 23 24 24 24 24 24 24 24 24 24 31 31 31 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 34 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 23 23 23 24 24 24 24 24 24 24 24 24 31 31 31 24 24 24 25 25 25 25 25 25 25 25 25 32 32 32 33 33 33 33 33 33 33 33 33 34 34 34 34 34 34 36 6 9 10 6 9 10 6 9 10 8 11 15 8 11 15 8 11 15 7 7 7 6 6 6 16 17 20 16 17 20 16 17 20 18 19 23 18 19 23 18 19 23 24 24 24 23 25 26 23 25 26 23 25 26 32 32 32 21 25 26 28 29 30 28 29 30 28 29 30 33 34 41 38 39 40 38 39 40 38 39 40 35 36 35 36 35 36 37 174.0359 52.1474 -64.9263 50.5092 -71.3793 171.547 -68.3005 169.811 52.7373 -66.0284 56.1096 172.9283 56.718 178.856 -64.3253 171.7205 -66.1415 50.6771 -165.7934 71.9164 -46.4713 -15.4567 103.6688 -134.6394 -169.1976 70.1184 -49.8569 -45.7288 -166.4128 73.6119 71.6816 -49.0024 -168.9778 -164.8459 -47.5538 74.6661 72.069 -170.6389 -48.419 -44.7877 72.5044 -165.2757 169.4117 50.883 -69.1665 -49.0413 -169.916 72.2901 -164.421 74.7043 -43.0895 74.6713 -46.2033 -163.9972 -45.8382 -166.7299 74.5503 129.5222 -106.4604 11.9003 74.4043 -165.8459 -47.0177 -46.3815 73.3684 -167.8035 -168.0992 -48.3494 70.4788 -171.5392 65.3936 -57.9238 -175.5142 -54.7092 66.0372 -51.4122 69.3928 -169.8609 68.1739 -171.0211 -50.2748 -132.2505 48.9556 109.6347 -69.1591 -8.3599 172.8462 -171.9001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 672.1459639999998 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0.130561 0.024566 0.315932 -1.459661 1.076888 0.023297 -0.013586 -0.010013 -0.042555 -0.036975 0.303861 -1.404121 0.766193 0.325227 -0.144955 -0.373411 0.650877 -0.056795 -0.037636 -0.088368 0.016476 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 20.4011 -24.8354 -22.6006 39.2911 -345.1471 -384.8265 -361.7623 105.4091 112.8014 -118.3331 18.7648 -20.9145 2.1497 105.4091 112.8014 -118.3331 4657.2422 -3388.9296 -4691.7627 1977.1092 -1391.4500 -1980.9512 2037.8086 -1480.1167 -2037.4161 596.4523 -55456.0908 -30903.3790 -54472.1563 18289.8492 28449.2242 18862.6382 -18458.2470 28740.6880 -17793.3114 -16161.0928 -21282.4415 -16534.9734 -8191.7443 11754.9569 8664.0151 0 -3417.5880339 1.248E-9 8.651E-6 13.9511888,-15.5494294,1.5982407,78.3690575,83.8651081,-87.9777461 C01 [X(C11H1F20O8S1)] -2.6918707 -3.3856076 1.5877004 0.000025873 -0.000005141 0.000001321 -0.000011621 -0.000004509 0.000008972 -0.000000753 0.000008079 -0.000005715 -0.000011592 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AuxInfo=1/0/N:5;6;7;13;14;21;24;25;32;33;34;9;10;11;12;15;16;17;18;19;20;22;26;27;28;29;30;38;39;40;41;2;3;4;8;23;31;35;36;1;37/rA:41nS0O0O0O0C0C0C0O0F0F0F0F0C0C0F0F0F0F0F0F0C0F0O0C0C0F0F0F0F0F0O0C0C0C0O0O0H0F0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.0634,5.2374,3.6134;-1.902,5.7889,2.918;-2.8621,4.6781,4.9539;-4.2947,6.0878,3.4887;-3.5072,3.7291,2.5352;-4.6355,2.7773,3.0385;-4.8199,1.0506,4.7548;-4.2015,2.1566,4.1976;-2.3942,2.9712,2.3694;-3.8959,4.168,1.3126;-5.778,3.4522,3.2552;-6.0709,.8174,4.2702;-3.9661,-.2356,4.4403;-4.9489,1.3049,6.3044;-4.902,1.8687,2.0618;-4.6421,-1.3512,4.7563;-2.8173,-.2259,5.128;-5.2343,.1214,6.9102;-3.7859,1.7393,6.8076;-3.6758,-.2903,3.138;-6.488,4.0694,7.9483;-5.278,4.5491,7.6152;-5.9585,2.2195,6.4885;-6.4825,2.5073,7.7557;-7.9038,1.8518,7.8696;-5.7239,1.9948,8.7611;-6.6596,4.3271,9.2713;-8.641,2.0921,6.786;-7.7763,.5228,8.0032;-8.5538,2.3133,8.9486;-7.5003,4.5941,7.2038;-7.5877,5.9841,6.9523;-8.9793,6.1517,6.2746;-6.4138,6.557,6.0759;-5.8381,7.5552,6.415;-6.2621,5.8044,5.0261;-5.4314,6.0112,4.4433;-9.14,7.431,5.8949;-9.1236,5.3693,5.2049;-9.9626,5.854,7.1441;-7.6457,6.672,8.1262; Gaussian 16 GINC-C151605 ANFRY Original File: 10_4 ES64L-G16RevC.02 RB3LYP 6-311+G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 672.1459639999998 AuxInfo=1/0/N:5;6;7;13;14;21;24;25;32;33;34;9;10;11;12;15;16;17;18;19;20;22;26;27;28;29;30;38;39;40;41;2;3;4;8;23;31;35;36;1;37/rA:41nS0O0O0O0C0C0C0O0F0F0F0F0C0C0F0F0F0F0F0F0C0F0O0C0C0F0F0F0F0F0O0C0C0C0O0O0H0F0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.0634,5.2374,3.6134;-1.902,5.7889,2.918;-2.8621,4.6781,4.9539;-4.2947,6.0878,3.4887;-3.5072,3.7291,2.5352;-4.6355,2.7773,3.0385;-4.8199,1.0506,4.7548;-4.2015,2.1566,4.1976;-2.3942,2.9712,2.3694;-3.8959,4.168,1.3126;-5.778,3.4522,3.2552;-6.0709,.8174,4.2702;-3.9661,-.2356,4.4403;-4.9489,1.3049,6.3044;-4.902,1.8687,2.0618;-4.6421,-1.3512,4.7563;-2.8173,-.2259,5.128;-5.2343,.1214,6.9102;-3.7859,1.7393,6.8076;-3.6758,-.2903,3.138;-6.488,4.0694,7.9483;-5.278,4.5491,7.6152;-5.9585,2.2195,6.4885;-6.4825,2.5073,7.7557;-7.9038,1.8518,7.8696;-5.7239,1.9948,8.7611;-6.6596,4.3271,9.2713;-8.641,2.0921,6.786;-7.7763,.5229,8.0032;-8.5538,2.3133,8.9486;-7.5003,4.5941,7.2038;-7.5877,5.9841,6.9523;-8.9793,6.1517,6.2746;-6.4138,6.557,6.0759;-5.8381,7.5552,6.415;-6.2621,5.8044,5.0261;-5.4314,6.0112,4.4433;-9.14,7.431,5.8949;-9.1236,5.3693,5.2049;-9.9626,5.854,7.1441;-7.6457,6.672,8.1262; Original File: 10_4 Redundant internal coordinates found in file. (old form). Charge = -1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 1 5 5 5 6 6 6 7 7 7 7 13 13 13 14 14 14 21 21 21 21 23 24 24 25 25 25 31 32 32 32 33 33 33 34 34 36 2 3 4 5 6 9 10 8 11 15 8 12 13 14 16 17 20 18 19 23 22 24 27 31 24 25 26 28 29 30 32 33 34 41 38 39 40 35 36 37 1.4618 1.4663 1.5016 1.9064 1.5596 1.3567 1.3559 1.3846 1.3446 1.3603 1.3842 1.3617 1.5755 1.5756 1.3422 1.3389 1.3353 1.3599 1.3396 1.3747 1.3436 1.5739 1.3587 1.3617 1.4011 1.5693 1.3598 1.3324 1.3417 1.3416 1.4153 1.5569 1.573 1.3618 1.3441 1.3332 1.346 1.2011 1.3006 1.0356 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 2 2 2 3 3 4 1 1 1 6 6 9 5 5 5 8 8 11 8 8 8 12 12 13 6 7 7 7 16 16 17 7 7 7 18 18 19 22 22 22 24 24 27 14 21 21 21 23 23 25 24 24 24 28 28 29 21 31 31 31 33 33 34 32 32 32 38 38 39 32 32 35 34 1 1 1 1 1 1 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 13 13 13 13 13 13 14 14 14 14 14 14 21 21 21 21 21 21 23 24 24 24 24 24 24 25 25 25 25 25 25 31 32 32 32 32 32 32 33 33 33 33 33 33 34 34 34 36 3 4 5 4 5 5 6 9 10 9 10 10 8 11 15 11 15 15 12 13 14 13 14 14 7 16 17 20 17 20 20 18 19 23 19 23 23 24 27 31 27 31 31 24 23 25 26 25 26 26 28 29 30 29 30 30 32 33 34 41 34 41 41 38 39 40 39 40 40 35 36 36 37 118.0169 113.4716 102.3796 113.8629 104.3137 102.1329 117.9523 108.6684 108.698 106.9807 106.3286 107.8074 108.4812 111.1267 108.5232 110.8768 111.2876 106.5312 113.8296 109.262 107.6681 106.6801 107.6 111.8652 123.7187 111.0159 110.8815 110.2389 108.4963 107.7644 108.3419 108.3573 110.5291 107.4116 107.2842 111.4219 111.8079 108.7132 106.7069 113.3501 107.9293 108.5452 111.4337 122.1749 108.416 113.7355 106.5916 108.5746 112.4953 107.106 111.5169 109.5678 110.7023 108.1876 108.9067 107.8544 121.4307 103.7831 114.2472 110.2158 112.6637 106.4253 109.1509 109.4091 112.5114 110.3666 108.6012 107.7918 108.0298 120.2071 109.0245 130.7547 115.613 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 2 2 2 3 3 3 4 4 4 1 1 1 9 9 9 10 10 10 5 11 15 12 13 14 8 8 8 12 12 12 14 14 14 8 8 8 12 12 12 13 13 13 7 18 19 22 22 22 27 27 27 31 31 31 22 24 27 14 14 14 21 21 21 23 23 23 26 26 26 21 21 21 31 31 31 34 34 34 41 41 41 31 31 33 33 41 41 32 35 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 14 14 14 21 21 21 21 21 21 21 21 21 21 21 21 23 23 23 24 24 24 24 24 24 24 24 24 31 31 31 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 34 34 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 23 23 23 24 24 24 24 24 24 24 24 24 31 31 31 24 24 24 25 25 25 25 25 25 25 25 25 32 32 32 33 33 33 33 33 33 33 33 33 34 34 34 34 34 34 36 36 6 9 10 6 9 10 6 9 10 8 11 15 8 11 15 8 11 15 7 7 7 6 6 6 16 17 20 16 17 20 16 17 20 18 19 23 18 19 23 18 19 23 24 24 24 23 25 26 23 25 26 23 25 26 32 32 32 21 25 26 28 29 30 28 29 30 28 29 30 33 34 41 38 39 40 38 39 40 38 39 40 35 36 35 36 35 36 37 37 174.0359 52.1474 -64.9263 50.5092 -71.3793 171.547 -68.3005 169.811 52.7373 -66.0284 56.1096 172.9283 56.718 178.856 -64.3253 171.7205 -66.1415 50.6771 -165.7934 71.9164 -46.4713 -15.4567 103.6688 -134.6394 -169.1976 70.1184 -49.8569 -45.7288 -166.4128 73.6119 71.6816 -49.0024 -168.9778 -164.8459 -47.5538 74.6661 72.069 -170.6389 -48.419 -44.7877 72.5044 -165.2757 169.4117 50.883 -69.1665 -49.0413 -169.916 72.2901 -164.421 74.7043 -43.0895 74.6713 -46.2033 -163.9972 -45.8382 -166.7299 74.5503 129.5222 -106.4604 11.9003 74.4043 -165.8459 -47.0177 -46.3815 73.3684 -167.8035 -168.0992 -48.3494 70.4788 -171.5392 65.3936 -57.9238 -175.5142 -54.7092 66.0372 -51.4122 69.3928 -169.8609 68.1739 -171.0211 -50.2748 -132.2505 48.9556 109.6347 -69.1591 -8.3599 172.8462 -171.9001 9.476 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. 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. 0.00144 0.00206 0.00271 0.00285 0.00379 0.00402 0.00440 0.00500 0.00673 0.01294 0.01388 0.01647 0.02594 0.03717 0.04530 0.05340 0.05454 0.05692 0.06621 0.07771 0.07955 0.08183 0.08545 0.08569 0.09167 0.09237 0.09785 0.10151 0.10185 0.10251 0.10509 0.10703 0.10884 0.11087 0.11193 0.11332 0.11551 0.11642 0.12045 0.12146 0.13426 0.13886 0.14587 0.14844 0.15830 0.16731 0.17559 0.17873 0.18784 0.18943 0.19086 0.19722 0.19810 0.20125 0.20351 0.20529 0.20689 0.21048 0.21460 0.21659 0.21976 0.22155 0.22559 0.22692 0.22871 0.23231 0.23500 0.23842 0.24124 0.24355 0.24613 0.24761 0.24901 0.25927 0.27550 0.28817 0.29270 0.29743 0.29929 0.30840 0.31985 0.32161 0.32723 0.32954 0.33116 0.33351 0.34339 0.34789 0.35078 0.35269 0.35465 0.36049 0.36565 0.37166 0.37313 0.39449 0.39875 0.40563 0.42186 0.42220 0.44397 0.45550 0.46943 0.48633 0.49331 0.50123 0.51345 0.52093 0.52852 0.53497 0.53698 0.56527 0.58324 0.87983 1.22977 2.01107 7.53139 Angle between quadratic step and forces= 77.16 degrees. 1 2 0.00018403 0.00000003 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 2.76238 2.77088 2.83759 3.60267 2.94714 2.56376 2.56226 2.61658 2.54092 2.57059 2.61572 2.57326 2.97731 2.97748 2.53631 2.53022 2.52341 2.56975 2.53155 2.59780 2.53897 2.97428 2.56766 2.57331 2.64769 2.96556 2.56963 2.51781 2.53553 2.53518 2.67451 2.94208 2.97245 2.57351 2.53999 2.51930 2.54354 2.26967 2.45784 1.95698 2.05978 1.98045 1.78686 1.98728 1.82062 1.78256 2.05866 1.89662 1.89714 1.86717 1.85578 1.88159 1.89335 1.93953 1.89409 1.93517 1.94233 1.85932 1.98670 1.90698 1.87916 1.86192 1.87797 1.95242 2.15930 1.93759 1.93525 1.92403 1.89362 1.88084 1.89092 1.89119 1.92910 1.87469 1.87246 1.94468 1.95142 1.89740 1.86239 1.97833 1.88372 1.89447 1.94488 2.13235 1.89222 1.98506 1.86038 1.89498 1.96341 1.86935 1.94634 1.91232 1.93212 1.88823 1.90078 1.88242 2.11936 1.81136 1.99399 1.92363 1.96635 1.85747 1.90504 1.90955 1.96370 1.92626 1.89545 1.88132 1.88547 2.09801 1.90284 2.28210 2.01783 3.03750 0.91014 -1.13318 0.88155 -1.24580 2.99406 -1.19207 2.96376 0.92044 -1.15241 0.97930 3.01817 0.98992 3.12163 -1.12269 2.99709 -1.15439 0.88448 -2.89364 1.25518 -0.81108 -0.26977 1.80936 -2.34990 -2.95305 1.22380 -0.87017 -0.79812 -2.90445 1.28477 1.25108 -0.85525 -2.94922 -2.87710 -0.82997 1.30317 1.25784 -2.97821 -0.84507 -0.78169 1.26544 -2.88461 2.95679 0.88808 -1.20718 -0.85593 -2.96559 1.26170 -2.86969 1.30384 -0.75205 1.30326 -0.80640 -2.86229 -0.80003 -2.90999 1.30115 2.26059 -1.85808 0.20770 1.29860 -2.89456 -0.82061 -0.80951 1.28052 -2.92872 -2.93388 -0.84386 1.23009 -2.99392 1.14133 -1.01096 -3.06330 -0.95486 1.15257 -0.89731 1.21113 -2.96463 1.18986 -2.98488 -0.87746 -2.30821 0.85444 1.91349 -1.20705 -0.14591 3.01674 -3.00022 0.16539 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00002 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 -0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00002 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00003 0.00004 0.00004 -0.00001 0.00004 -0.00002 0.00005 -0.00003 -0.00001 -0.00003 -0.00002 0.00005 0.00005 -0.00003 0.00003 0.00001 -0.00002 0.00001 0.00001 -0.00007 0.00003 -0.00002 0.00005 -0.00003 0.00001 0.00002 0.00003 0.00002 -0.00004 -0.00011 -0.00001 -0.00001 0.00007 -0.00006 0.00007 -0.00000 0.00002 0.00001 0.00007 0.00000 -0.00001 -0.00002 -0.00001 0.00007 -0.00003 0.00007 -0.00002 -0.00005 -0.00002 0.00001 -0.00000 -0.00000 0.00002 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00007 -0.00001 0.00001 0.00000 -0.00007 -0.00001 -0.00000 -0.00000 0.00004 0.00000 -0.00001 -0.00003 0.00002 -0.00001 0.00001 0.00002 -0.00002 -0.00003 0.00003 0.00002 0.00001 0.00000 -0.00005 -0.00001 0.00000 0.00004 -0.00004 -0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00000 0.00001 0.00001 0.00001 0.00003 0.00001 0.00002 -0.00000 -0.00003 -0.00002 0.00003 -0.00005 0.00001 -0.00001 0.00002 0.00001 -0.00000 0.00002 -0.00002 -0.00003 0.00012 0.00010 0.00014 0.00009 0.00008 0.00012 0.00009 0.00007 0.00011 0.00025 0.00025 0.00025 0.00027 0.00026 0.00027 0.00026 0.00025 0.00026 -0.00008 -0.00009 -0.00007 -0.00023 -0.00017 -0.00022 0.00007 0.00006 0.00008 0.00010 0.00010 0.00012 0.00007 0.00007 0.00009 0.00011 0.00014 0.00011 0.00012 0.00016 0.00012 0.00015 0.00018 0.00015 -0.00003 -0.00005 -0.00004 -0.00007 -0.00008 -0.00004 -0.00011 -0.00012 -0.00009 -0.00007 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0.00000 -0.00005 -0.00001 0.00000 0.00004 -0.00004 -0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00000 0.00001 0.00001 0.00001 0.00003 0.00001 0.00002 -0.00000 -0.00003 -0.00002 0.00003 -0.00005 0.00001 -0.00001 0.00002 0.00001 -0.00000 0.00002 -0.00002 -0.00003 0.00012 0.00010 0.00014 0.00009 0.00008 0.00012 0.00009 0.00007 0.00011 0.00025 0.00025 0.00025 0.00027 0.00026 0.00027 0.00026 0.00025 0.00026 -0.00008 -0.00009 -0.00007 -0.00023 -0.00017 -0.00022 0.00007 0.00006 0.00008 0.00010 0.00010 0.00012 0.00007 0.00007 0.00009 0.00011 0.00014 0.00011 0.00012 0.00016 0.00012 0.00015 0.00018 0.00015 -0.00003 -0.00005 -0.00004 -0.00007 -0.00008 -0.00004 -0.00011 -0.00012 -0.00009 -0.00007 -0.00008 -0.00004 0.00016 0.00016 0.00019 -0.00005 -0.00007 -0.00007 0.00006 0.00004 0.00006 0.00003 0.00001 0.00003 0.00003 0.00001 0.00002 0.00004 0.00002 0.00003 -0.00011 -0.00013 -0.00016 -0.00007 -0.00010 -0.00012 -0.00013 -0.00015 -0.00018 -0.00025 -0.00033 -0.00029 -0.00037 -0.00023 -0.00032 -0.00023 -0.00033 2.76235 2.77086 2.83763 3.60271 2.94713 2.56380 2.56224 2.61663 2.54089 2.57057 2.61569 2.57324 2.97736 2.97753 2.53629 2.53025 2.52343 2.56973 2.53157 2.59781 2.53890 2.97431 2.56764 2.57336 2.64767 2.96557 2.56965 2.51784 2.53555 2.53514 2.67440 2.94207 2.97244 2.57358 2.53994 2.51937 2.54354 2.26969 2.45784 1.95706 2.05979 1.98044 1.78684 1.98727 1.82069 1.78253 2.05873 1.89661 1.89709 1.86715 1.85580 1.88159 1.89335 1.93954 1.89410 1.93515 1.94233 1.85931 1.98669 1.90705 1.87916 1.86193 1.87798 1.95234 2.15929 1.93759 1.93524 1.92407 1.89362 1.88084 1.89089 1.89122 1.92909 1.87470 1.87248 1.94466 1.95139 1.89743 1.86241 1.97835 1.88372 1.89442 1.94487 2.13236 1.89225 1.98502 1.86037 1.89499 1.96342 1.86935 1.94632 1.91231 1.93213 1.88823 1.90079 1.88243 2.11938 1.81139 1.99400 1.92365 1.96635 1.85744 1.90502 1.90958 1.96364 1.92627 1.89544 1.88134 1.88548 2.09801 1.90286 2.28208 2.01780 3.03762 0.91025 -1.13303 0.88165 -1.24572 2.99418 -1.19198 2.96384 0.92055 -1.15216 0.97954 3.01842 0.99018 3.12188 -1.12242 2.99735 -1.15414 0.88474 -2.89372 1.25509 -0.81115 -0.27000 1.80919 -2.35012 -2.95299 1.22386 -0.87008 -0.79801 -2.90435 1.28489 1.25115 -0.85518 -2.94913 -2.87699 -0.82983 1.30328 1.25797 -2.97805 -0.84495 -0.78154 1.26562 -2.88446 2.95677 0.88802 -1.20723 -0.85600 -2.96567 1.26166 -2.86980 1.30372 -0.75214 1.30319 -0.80648 -2.86234 -0.79987 -2.90983 1.30134 2.26054 -1.85815 0.20763 1.29866 -2.89452 -0.82056 -0.80947 1.28053 -2.92870 -2.93385 -0.84385 1.23011 -2.99388 1.14135 -1.01093 -3.06341 -0.95499 1.15241 -0.89739 1.21103 -2.96476 1.18973 -2.98504 -0.87764 -2.30845 0.85411 1.91320 -1.20743 -0.14614 3.01642 -3.00046 0.16506 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000006 0.000855 0.000184 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.480113e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 1 5 5 5 6 6 6 7 7 7 7 13 13 13 14 14 14 21 21 21 21 23 24 24 25 25 25 31 32 32 32 33 33 33 34 34 36 2 3 4 5 6 9 10 8 11 15 8 12 13 14 16 17 20 18 19 23 22 24 27 31 24 25 26 28 29 30 32 33 34 41 38 39 40 35 36 37 1.4618 1.4663 1.5016 1.9064 1.5596 1.3567 1.3559 1.3846 1.3446 1.3603 1.3842 1.3617 1.5755 1.5756 1.3422 1.3389 1.3353 1.3599 1.3396 1.3747 1.3436 1.5739 1.3587 1.3617 1.4011 1.5693 1.3598 1.3324 1.3417 1.3416 1.4153 1.5569 1.573 1.3618 1.3441 1.3332 1.346 1.2011 1.3006 1.0356 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 2 2 2 3 3 4 1 1 1 6 6 9 5 5 5 8 8 11 8 8 8 12 12 13 6 7 7 7 16 16 17 7 7 7 18 18 19 22 22 22 24 24 27 14 21 21 21 23 23 25 24 24 24 28 28 29 21 31 31 31 33 33 34 32 32 32 38 38 39 32 32 35 34 1 1 1 1 1 1 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 13 13 13 13 13 13 14 14 14 14 14 14 21 21 21 21 21 21 23 24 24 24 24 24 24 25 25 25 25 25 25 31 32 32 32 32 32 32 33 33 33 33 33 33 34 34 34 36 3 4 5 4 5 5 6 9 10 9 10 10 8 11 15 11 15 15 12 13 14 13 14 14 7 16 17 20 17 20 20 18 19 23 19 23 23 24 27 31 27 31 31 24 23 25 26 25 26 26 28 29 30 29 30 30 32 33 34 41 34 41 41 38 39 40 39 40 40 35 36 36 37 118.0169 113.4716 102.3796 113.8629 104.3137 102.1329 117.9523 108.6684 108.698 106.9807 106.3286 107.8074 108.4812 111.1267 108.5232 110.8768 111.2876 106.5312 113.8296 109.262 107.6681 106.6801 107.6 111.8652 123.7187 111.0159 110.8815 110.2389 108.4963 107.7644 108.3419 108.3573 110.5291 107.4116 107.2842 111.4219 111.8079 108.7132 106.7069 113.3501 107.9293 108.5452 111.4337 122.1749 108.416 113.7355 106.5916 108.5746 112.4953 107.106 111.5169 109.5678 110.7023 108.1876 108.9067 107.8544 121.4307 103.7831 114.2472 110.2158 112.6637 106.4253 109.1509 109.4091 112.5114 110.3666 108.6012 107.7918 108.0298 120.2071 109.0245 130.7547 115.613 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 2 2 2 3 3 3 4 4 4 1 1 1 9 9 9 10 10 10 5 11 15 12 13 14 8 8 8 12 12 12 14 14 14 8 8 8 12 12 12 13 13 13 7 18 19 22 22 22 27 27 27 31 31 31 22 24 27 14 14 14 21 21 21 23 23 23 26 26 26 21 21 21 31 31 31 34 34 34 41 41 41 31 31 33 33 41 41 32 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 14 14 14 21 21 21 21 21 21 21 21 21 21 21 21 23 23 23 24 24 24 24 24 24 24 24 24 31 31 31 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 34 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 23 23 23 24 24 24 24 24 24 24 24 24 31 31 31 24 24 24 25 25 25 25 25 25 25 25 25 32 32 32 33 33 33 33 33 33 33 33 33 34 34 34 34 34 34 36 6 9 10 6 9 10 6 9 10 8 11 15 8 11 15 8 11 15 7 7 7 6 6 6 16 17 20 16 17 20 16 17 20 18 19 23 18 19 23 18 19 23 24 24 24 23 25 26 23 25 26 23 25 26 32 32 32 21 25 26 28 29 30 28 29 30 28 29 30 33 34 41 38 39 40 38 39 40 38 39 40 35 36 35 36 35 36 37 174.0359 52.1474 -64.9263 50.5092 -71.3793 171.547 -68.3005 169.811 52.7373 -66.0284 56.1096 172.9283 56.718 178.856 -64.3253 171.7205 -66.1415 50.6771 -165.7934 71.9164 -46.4713 -15.4567 103.6688 -134.6394 -169.1976 70.1184 -49.8569 -45.7288 -166.4128 73.6119 71.6816 -49.0024 -168.9778 -164.8459 -47.5538 74.6661 72.069 -170.6389 -48.419 -44.7877 72.5044 -165.2757 169.4117 50.883 -69.1665 -49.0413 -169.916 72.2901 -164.421 74.7043 -43.0895 74.6713 -46.2033 -163.9972 -45.8382 -166.7299 74.5503 129.5222 -106.4604 11.9003 74.4043 -165.8459 -47.0177 -46.3815 73.3684 -167.8035 -168.0992 -48.3494 70.4788 -171.5392 65.3936 -57.9238 -175.5142 -54.7092 66.0372 -51.4122 69.3928 -169.8609 68.1739 -171.0211 -50.2748 -132.2505 48.9556 109.6347 -69.1591 -8.3599 172.8462 -171.9001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 41 41 41 1.00e+00 60 F 0.000000 1.461787 0.000000 1.466289 2.510074 0.000000 1.501587 2.477922 2.487210 0.000000 1.906450 2.639374 2.677083 2.663209 0.000000 2.975582 4.068987 3.229062 3.358292 1.559560 0.000000 4.681535 5.860000 4.126913 5.220307 3.718030 2.441517 0.000000 3.335834 4.485456 2.953651 3.995662 2.391335 1.384634 1.384178 0.000000 2.670380 2.912498 3.132384 3.818039 1.356682 2.347055 3.906761 2.696778 0.000000 2.670271 3.029901 3.819363 2.929108 1.355889 2.336596 4.734999 3.530224 2.191833 0.000000 3.268688 4.538488 3.590400 3.033307 2.398290 1.344595 2.989023 2.247680 3.530781 2.797951 0.000000 5.386305 6.627546 5.066446 5.616229 4.249770 2.723713 1.361711 2.300702 4.665865 4.970346 2.838649 0.000000 5.608238 6.547777 5.062371 6.403028 4.422530 3.389792 1.575523 2.416002 4.128375 5.401772 4.276388 2.359685 0.000000 5.124537 6.392052 4.190183 5.588585 4.707654 3.596155 1.575615 2.392143 4.978701 5.850127 3.820445 2.373670 2.610338 0.000000 4.139561 5.010132 4.518625 4.495031 2.372879 1.360296 2.815651 2.266104 2.756672 2.619239 2.167764 2.710808 3.310740 4.280104 0.000000 6.870806 7.865718 6.289703 7.554198 5.659570 4.471628 2.408397 3.579243 5.425329 6.548108 5.159105 2.642128 1.342160 3.089537 4.206613 0.000000 5.674626 6.473007 4.907269 6.688176 4.779127 4.085410 2.403921 2.908205 4.243878 5.918322 5.079475 3.522786 1.338935 2.875829 4.258443 2.175857 0.000000 6.461829 7.691805 5.497173 6.941749 5.927856 4.733188 2.383558 3.545000 6.066906 7.035625 4.974865 2.855567 2.799377 1.359851 5.164371 2.675535 3.022994 0.000000 4.791733 5.922603 3.595288 5.493879 4.721227 4.000666 2.399502 2.675575 4.811650 6.008753 4.418344 3.536894 3.088245 1.339640 4.876955 3.806886 2.760624 2.174012 0.000000 5.581819 6.336592 5.352097 6.417646 4.067864 3.215774 2.391856 2.717851 3.587642 4.822598 4.294162 2.871534 1.335332 3.767123 2.706137 2.162901 2.168209 4.102203 4.194933 0.000000 5.646525 7.020890 4.741818 5.364032 6.188944 5.404450 4.700486 4.791082 7.006419 7.124693 4.786447 4.927243 6.099166 3.565698 6.481471 6.555856 6.314841 4.270423 3.745932 7.074956 0.000000 4.625167 5.915965 3.596683 4.512484 5.441921 4.949588 4.542152 4.308412 6.190675 6.463568 4.523529 5.073722 5.890220 3.514478 6.177839 6.587175 5.919539 4.483701 3.282270 6.784698 1.343564 0.000000 5.074971 6.476511 4.241228 5.170190 4.890453 3.736886 2.380887 2.887743 5.498795 5.902622 3.465004 2.626635 3.767307 1.374695 4.564522 4.181296 4.206850 2.259314 2.247824 4.768213 2.415289 2.675722 0.000000 6.025059 7.426531 5.066559 5.984406 6.131749 5.073084 3.727158 4.240918 6.778015 7.138700 4.652186 3.895308 4.984772 2.429848 5.943533 5.222200 5.273355 2.822351 2.959817 6.084999 1.573921 2.374720 1.401098 0.000000 7.280509 8.720140 6.473661 7.082434 7.163066 5.905731 4.455825 5.223279 7.865157 8.026283 5.326536 4.169484 5.623423 3.388279 6.537643 5.530837 6.140424 3.322816 4.254149 6.697187 2.632177 3.772888 2.413831 1.569309 0.000000 6.640094 7.946360 5.466757 6.825932 6.832503 5.877501 4.214155 4.813387 7.272836 7.971440 5.695714 4.655554 5.170478 2.666826 6.750644 5.329514 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7.396022 7.431654 7.452711 9.401583 8.582198 6.197011 6.983675 8.963974 6.821843 8.205032 9.269552 9.596070 7.434733 7.429407 9.660551 3.988055 4.885740 5.447252 4.866771 4.558783 5.956088 4.215025 4.003409 5.825725 4.216396 2.766618 2.386245 1.345984 3.772176 4.520713 4.264095 5.277403 2.173453 2.167893 0.000000 6.589419 7.803575 6.076381 5.751275 7.552960 7.079198 7.138033 6.905399 8.626398 8.170410 6.130364 7.184991 8.651045 6.276769 8.208296 9.205927 8.937687 7.085484 6.400615 9.440127 2.853992 3.220837 5.035206 4.339883 4.833877 5.096338 2.789670 4.874674 6.151748 4.527640 2.278094 1.361841 2.340418 2.394632 2.641119 3.503933 4.347810 2.790631 3.523550 2.646079 0.000000 0.1128312 0.0801258 0.0576818 1 -3417.58803395 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111 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 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.20D-13 1.00D-09 XBig12= 1.17D+02 2.53D+00. AX will form 64 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.20D-13 1.00D-09 XBig12= 3.67D+01 1.18D+00. 123 vectors produced by pass 2 Test12= 1.20D-13 1.00D-09 XBig12= 3.84D-01 3.84D-02. 123 vectors produced by pass 3 Test12= 1.20D-13 1.00D-09 XBig12= 5.82D-03 6.15D-03. 123 vectors produced by pass 4 Test12= 1.20D-13 1.00D-09 XBig12= 2.94D-05 3.86D-04. 123 vectors produced by pass 5 Test12= 1.20D-13 1.00D-09 XBig12= 8.16D-08 2.27D-05. 87 vectors produced by pass 6 Test12= 1.20D-13 1.00D-09 XBig12= 1.94D-10 1.20D-06. 7 vectors produced by pass 7 Test12= 1.20D-13 1.00D-09 XBig12= 3.40D-13 4.22D-08. 3 vectors produced by pass 8 Test12= 1.20D-13 1.00D-09 XBig12= 5.71D-16 2.86D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 835 with 126 vectors. Isotropic polarizability for W= 0.000000 194.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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17.50231 17.55414 17.65210 23.55356 23.56339 23.57889 23.60894 23.63445 23.65334 23.68216 23.71756 23.73263 23.74868 23.97689 49.98164 49.98711 49.99892 50.01141 50.02055 50.04313 50.07313 50.12496 66.81221 66.81680 66.82174 66.82395 66.83140 66.83592 66.85187 66.85648 66.86021 66.86817 66.87272 66.87945 66.88646 66.88744 66.89893 66.90110 66.90730 66.91695 66.92402 66.93829 189.42930 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 S O O O C C C O F F F F C C F F F F F F C F O C C F F F F F O C C C O O H F F F F 0.273664 -0.157360 -0.183546 -0.360365 -0.095658 -0.281392 -0.800326 0.378070 -0.031548 -0.035826 0.005424 -0.009529 0.815676 -0.179489 -0.066489 -0.072676 -0.055982 -0.029558 -0.006152 -0.072738 0.130561 0.024566 0.315932 -1.459661 1.076888 0.023297 -0.013586 -0.010013 -0.042555 -0.036975 0.303861 -1.404121 0.766193 0.325227 -0.144955 -0.373411 0.650877 -0.056795 -0.037636 -0.088368 0.016476 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 38 39 40 41 S O O O C C C O F F F F C C F F F F F F C F O C C F F F F F O C C C O O F F F F 0.273664 -0.157360 -0.183546 -0.360365 -0.095658 -0.281392 -0.800326 0.378070 -0.031548 -0.035826 0.005424 -0.009529 0.815676 -0.179489 -0.066489 -0.072676 -0.055982 -0.029558 -0.006152 -0.072738 0.130561 0.024566 0.315932 -1.459661 1.076888 0.023297 -0.013586 -0.010013 -0.042555 -0.036975 0.303861 -1.404121 0.766193 0.325227 -0.144955 0.277466 -0.056795 -0.037636 -0.088368 0.016476 -1.00000 187.675 -2.145 204.440 -19.818 1.338 190.587 260.622 5.792 268.791 -2.943 3.742 269.267 -2.2389 -0.0005 0.0013 0.0017 1.2215 1.6152 14.1513 21.5644 29.5207 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.1484 21.5603 29.5185 33.6868 40.9966 45.2082 46.5401 50.9997 55.4662 60.9920 64.4598 68.3005 78.9749 84.7458 94.1293 102.2776 120.3912 127.9806 146.2111 151.6851 169.8886 177.0793 195.7168 198.3208 201.1098 206.6771 214.9593 216.4292 227.2913 241.0257 245.9214 254.2847 263.0098 283.0111 288.7095 293.8037 298.1170 301.9975 307.1542 309.4522 313.7924 323.9373 332.7198 337.5464 356.0254 360.1844 363.5868 382.0333 425.4675 438.2206 456.5242 499.6316 503.9136 519.1421 521.6745 531.6457 533.7324 541.2103 546.9254 552.5154 560.9600 570.3068 572.5764 584.9556 601.4384 612.4790 618.5274 628.6252 632.1154 661.3010 703.3244 707.4181 736.5824 754.4149 760.1813 779.9689 786.4812 802.8370 808.0092 927.3451 963.4082 967.5448 985.5118 1027.3908 1059.1528 1071.9590 1087.7595 1102.0745 1109.8189 1116.7216 1119.2461 1123.8196 1128.8062 1138.0359 1140.4810 1147.5423 1154.9049 1170.9260 1178.0248 1179.3022 1185.1237 1194.3575 1199.2697 1205.6662 1217.1930 1231.9241 1256.9772 1264.9428 1274.0915 1279.1638 1284.2781 1315.4486 1323.2767 1331.0732 1416.0868 1827.5539 2555.2516 17.6922 16.5713 17.2940 17.4363 17.4640 18.2692 18.2689 17.8930 18.0796 16.9689 17.5148 16.9428 17.4779 16.1096 14.8428 16.4720 17.6496 17.2521 17.1821 15.8199 14.5145 17.3870 17.1158 17.3326 17.3175 17.4853 18.0441 17.7181 18.1912 17.2643 18.0397 16.5041 17.8332 17.9928 16.1244 18.2653 18.1304 18.2649 18.0993 17.8453 17.8689 18.2064 18.5729 17.0252 18.0020 17.3672 16.8378 13.4313 17.0997 16.7687 17.6202 15.4233 14.5698 17.2801 16.7710 17.1313 17.2130 17.4678 16.7185 16.1575 17.1377 17.1875 17.5237 16.4954 20.0140 16.5510 15.3739 16.5873 17.4075 15.0992 10.3472 13.2542 16.1270 16.1832 13.5456 9.4604 15.6585 16.4911 16.0124 13.8775 13.4638 13.6655 15.2666 11.5824 12.1722 11.1591 12.9316 5.5474 6.9342 7.4977 5.7734 9.7439 2.4707 11.6690 12.7707 12.8880 5.0545 12.6797 12.8993 11.5291 12.7757 12.8532 13.0331 12.6951 12.8666 13.0708 8.3464 11.5705 12.6133 8.4829 12.7104 12.5276 3.8094 11.2304 1.8419 12.0707 1.0979 0.0021 0.0045 0.0089 0.0117 0.0173 0.0220 0.0233 0.0274 0.0328 0.0372 0.0429 0.0466 0.0642 0.0682 0.0775 0.1015 0.1507 0.1665 0.2164 0.2145 0.2468 0.3212 0.3863 0.4017 0.4127 0.4401 0.4912 0.4890 0.5537 0.5909 0.6428 0.6288 0.7268 0.8491 0.7919 0.9289 0.9494 0.9815 1.0061 1.0068 1.0366 1.1256 1.2114 1.1429 1.3444 1.3275 1.3114 1.1550 1.8238 1.8973 2.1637 2.2684 2.1798 2.7439 2.6891 2.8529 2.8890 3.0145 2.9465 2.9061 3.1774 3.2937 3.3849 3.3255 4.2655 3.6581 3.4654 3.8620 4.0981 3.8905 3.0157 3.9080 5.1552 5.4267 4.6119 3.3909 5.7066 6.2626 6.1594 7.0315 7.3627 7.5374 8.7361 7.2031 8.0452 7.5550 9.0151 3.9697 5.0322 5.5090 4.2612 7.2506 1.8548 8.9042 9.7868 9.9994 3.9721 10.2428 10.5469 9.4470 10.5721 10.8026 11.0441 10.8727 11.2313 11.6875 7.7697 10.9080 12.0637 8.1780 12.3517 12.7722 3.9301 11.7233 2.1762 23.7533 4.2235 0.2678 0.6739 0.4475 0.0610 0.4275 0.3994 0.0993 0.2469 0.1888 0.2064 1.5476 0.0782 1.2111 1.6930 0.7300 0.1562 0.4004 1.4428 0.4324 3.9046 7.6474 0.1304 3.6477 1.2957 0.0965 2.2242 0.5969 3.3409 0.1888 0.4726 2.6109 20.6123 1.8861 0.4178 8.3718 0.3357 2.1732 0.3549 1.5011 0.8283 3.1295 1.1693 1.1465 3.5877 0.1135 0.6856 1.1729 27.4664 3.1948 4.9045 6.4386 24.3227 29.1229 20.2096 6.0850 12.4517 21.6803 9.4635 8.9775 45.4600 9.2085 1.9638 2.6323 8.9720 120.7287 9.5902 35.1275 23.2284 26.8908 39.1659 61.2460 67.0436 31.0098 15.6123 5.0927 37.3638 34.8278 34.8362 7.5943 112.9971 165.9107 109.1663 126.8197 97.4902 165.7329 207.3642 12.0066 63.6372 13.2266 138.9841 1.7872 25.5303 562.9371 129.5024 104.7594 256.5382 220.2044 222.3941 146.9865 454.0733 145.2911 262.7314 423.3699 281.6295 194.4126 1220.5917 445.5962 166.2954 245.9608 293.5709 203.0608 3.1094 68.2953 10.8999 4.7115 512.6668 3085.5818 -0.05 -0.00 -0.12 -0.11 0.03 -0.19 0.04 0.04 -0.11 -0.09 -0.05 -0.08 -0.05 -0.04 -0.06 -0.02 -0.05 -0.01 0.07 -0.01 0.04 -0.00 0.02 0.02 -0.03 -0.03 -0.05 -0.08 -0.09 -0.07 -0.04 -0.08 -0.05 0.10 -0.12 0.02 0.17 0.04 0.09 0.01 0.01 0.03 0.02 -0.11 0.03 0.25 0.00 0.10 0.16 0.15 0.12 0.05 0.01 0.04 -0.03 0.08 0.06 0.21 0.04 0.10 -0.06 -0.05 0.02 -0.03 -0.07 0.07 -0.04 -0.03 -0.02 -0.10 -0.04 -0.04 -0.12 -0.01 -0.15 -0.17 -0.10 -0.01 -0.08 -0.10 0.03 -0.06 0.08 -0.17 -0.16 -0.02 -0.23 -0.16 -0.07 -0.15 -0.02 0.02 0.02 0.05 0.03 0.06 0.03 0.14 0.13 0.05 -0.03 0.02 0.09 -0.04 -0.01 -0.00 -0.05 0.03 -0.03 -0.06 -0.01 0.09 0.16 0.19 -0.06 0.18 0.11 0.05 0.16 0.17 0.15 0.00 0.08 0.12 -0.04 -0.08 0.05 -0.06 -0.23 0.29 -0.07 -0.13 0.14 0.02 0.11 -0.08 0.01 -0.06 -0.09 0.06 0.01 -0.03 0.07 0.03 -0.07 0.09 0.02 -0.14 -0.06 -0.18 -0.16 0.05 -0.02 -0.06 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