Gaussian 16 GINC-LOCALHOST WILLIAM Title ES64L-G16RevA.03 12-Nov-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 29 29 71 71 302 (5D, 7F) def2SVP 81 81 C1[X(C7H12BF3O5S)] C1[X(C7H12BF3O5S)] RPBE1PBE def2SVP FOpt # opt freq scrf=(solvent=dmso) def2svp em=gd3bj pbe1pbe 263.94310959999996 0 1 AuxInfo=1/0/N:5;9;10;14;18;22;26;11;6;7;8;1;3;4;12;13;2;15;16;17;19;20;21;23;24;25;27;28;29/rA:29nO0S0O0O0C0F0F0F0C0C0B0O0O0C0H0H0H0C0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1395,-1.6923,-.4185;-1.1523,-.8838,.2515;.2311,-1.1592,-.5115;-.9577,-.9249,1.6815;-1.4921,.908,-.2274;-.7433,1.2571,-1.2548;-1.24,1.6864,.7977;-2.7627,.9913,-.5553;3.599,-.0366,-.2686;2.8522,1.0121,.5787;1.4266,-.5047,-.2097;1.5113,.5179,.6676;2.5691,-.8558,-.8329;2.8205,2.3971,-.0939;2.1497,3.0375,.4398;3.8028,2.8213,-.0834;2.487,2.2948,-1.1054;3.437,1.1626,1.9954;4.4526,1.4927,1.9288;2.8637,1.8808,2.5434;3.4009,.2188,2.4983;4.4275,.5961,-1.4021;5.0998,1.3201,-.9912;4.9869,-.1661,-1.9032;3.7715,1.0739,-2.0994;4.5252,-.9252,.5824;4.9028,-1.7256,-.019;5.3416,-.3398,.9506;3.9745,-1.3277,1.4069; /home/william/g16/g16 Output=/home/william/Working/P15_Pd/mech/SmallMols/OTfBpinMe.log # opt freq scrf=(solvent=dmso) def2svp em=gd3bj pbe1pbe 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,70=2201,71=1,72=21,74=-13,124=41/1,2,3 4//1 5/5=2,38=5,53=21/2 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=43,7=101,11=2,25=1,30=1,70=2205,71=1,72=21,74=-13,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=21/2 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 Title 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 1 2 2 2 3 5 5 5 9 9 9 9 10 10 10 11 11 14 14 14 18 18 18 22 22 22 26 26 26 2 3 4 5 11 6 7 8 10 13 22 26 12 14 18 12 13 15 16 17 19 20 21 23 24 25 27 28 29 1.4412 1.6037 1.4438 1.8855 1.396 1.3184 1.3116 1.315 1.5412 1.4319 1.54 1.54 1.4319 1.54 1.54 1.3501 1.3479 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 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 1 1 1 3 3 4 2 2 2 2 6 6 7 10 10 10 13 13 22 9 9 9 12 12 14 3 3 12 10 9 10 10 10 15 15 16 10 10 10 19 19 20 9 9 9 23 23 24 9 9 9 27 27 28 2 2 2 2 2 2 3 5 5 5 5 5 5 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 13 14 14 14 14 14 14 18 18 18 18 18 18 22 22 22 22 22 22 26 26 26 26 26 26 3 4 5 4 5 5 11 6 7 8 7 8 8 13 22 26 22 26 26 12 14 18 14 18 18 12 13 13 11 11 15 16 17 16 17 17 19 20 21 20 21 21 23 24 25 24 25 25 27 28 29 28 29 29 105.8661 122.461 106.9563 110.4944 101.4076 107.6314 123.737 110.3163 109.3213 107.3148 110.0496 109.7358 110.0611 104.9178 112.6924 112.3501 109.3839 108.6757 108.6792 104.6612 112.4461 112.8444 108.5544 109.4019 108.7676 123.3233 120.2517 116.3962 106.2476 106.1656 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 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 1 4 5 1 1 1 3 3 3 4 4 4 2 2 13 13 13 22 22 22 26 26 26 10 22 26 10 10 10 13 13 13 26 26 26 10 10 10 13 13 13 22 22 22 9 14 18 9 9 9 12 12 12 18 18 18 9 9 9 12 12 12 14 14 14 3 13 3 12 2 2 2 2 2 2 2 2 2 2 2 2 3 3 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 3 3 3 5 5 5 5 5 5 5 5 5 11 11 10 10 10 10 10 10 10 10 10 13 13 13 22 22 22 22 22 22 22 22 22 26 26 26 26 26 26 26 26 26 12 12 12 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 12 12 13 13 11 11 11 6 7 8 6 7 8 6 7 8 12 13 12 14 18 12 14 18 12 14 18 11 11 11 23 24 25 23 24 25 23 24 25 27 28 29 27 28 29 27 28 29 11 11 11 15 16 17 15 16 17 15 16 17 19 20 21 19 20 21 19 20 21 10 10 9 9 176.3818 -49.0371 64.8725 -94.7343 144.1209 24.777 15.9425 -105.2023 135.4538 131.9766 10.8318 -108.5121 -6.6019 175.422 12.7667 -104.8759 131.636 131.6936 14.051 -109.4371 -105.1269 137.2304 13.7423 -10.0795 -131.2084 110.2818 55.2619 175.2619 -64.7381 171.5525 -68.4475 51.5525 -69.9399 50.0601 170.0601 171.4202 -68.5798 51.4202 55.7757 175.7757 -64.2243 -63.1775 56.8225 176.8225 -10.5551 109.7176 -131.7264 169.923 -70.0769 49.9231 54.6124 174.6124 -65.3876 -64.3435 55.6565 175.6565 61.5708 -178.4292 -58.4292 177.646 -62.354 57.646 -63.9307 56.0693 176.0693 -173.2771 4.7711 -178.0283 3.8597 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 319 A 302 A 521 319 1631.4193639594 29 1.00e+00 60 F Berny optimization. local minimum Step number 13 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00220 0.00243 0.00255 0.00282 0.00397 0.00621 0.00669 0.02249 0.02521 0.03302 0.03726 0.04645 0.05290 0.05366 0.05388 0.05411 0.05604 0.05636 0.05653 0.05670 0.06210 0.06468 0.07406 0.08884 0.09110 0.09200 0.10236 0.11298 0.12268 0.14611 0.15325 0.15552 0.15966 0.15999 0.16000 0.16000 0.16003 0.16014 0.16039 0.16107 0.16299 0.16792 0.17415 0.17778 0.20207 0.20864 0.22463 0.24400 0.24959 0.25007 0.25065 0.25146 0.25788 0.28297 0.28511 0.28566 0.29992 0.34708 0.37119 0.37166 0.37230 0.37230 0.37230 0.37231 0.37236 0.37239 0.37254 0.37309 0.37361 0.38050 0.38256 0.39027 0.46154 0.48700 0.50570 0.53934 0.62282 0.63269 0.64055 0.98717 0.99872 -2.99249067e-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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 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1.97187 1.89806 1.86103 1.93628 1.77791 1.97503 2.00450 1.85777 1.89850 1.93599 2.14771 2.10057 2.03418 1.83909 1.83908 1.89850 1.94260 1.94721 1.89283 1.88658 1.89458 1.92559 1.91298 1.94970 1.88591 1.89842 1.88977 1.92525 1.91417 1.94926 1.88577 1.89795 1.88998 1.90063 1.94242 1.94510 1.89074 1.88874 1.89472 3.03950 -0.89535 1.09491 -1.63067 2.53589 0.45249 0.30197 -1.81466 2.38513 2.33195 0.21532 -1.86808 -0.03346 -3.13272 0.50485 -1.48235 2.55339 2.55422 0.56702 -1.68042 -1.48781 2.80818 0.56073 -0.40402 -2.52537 1.66884 1.06438 3.13939 -1.04848 3.04715 -1.16102 0.93429 -1.19455 0.88046 2.97578 2.93638 -1.26369 0.85408 0.99124 3.07436 -1.09105 -1.07283 1.01029 3.12807 -0.42182 1.65083 -2.54531 2.91857 -1.28017 0.83903 0.98010 3.06454 -1.09945 -1.08240 1.00204 3.12124 1.07160 -3.13693 -1.04239 3.05042 -1.15811 0.93644 -1.19515 0.87951 2.97405 -2.90876 0.19200 -3.02384 0.15741 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.001224 0.000413 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.491373e-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 1 2 2 2 3 5 5 5 9 9 9 9 10 10 10 11 11 14 14 14 18 18 18 22 22 22 26 26 26 2 3 4 5 11 6 7 8 10 13 22 26 12 14 18 12 13 15 16 17 19 20 21 23 24 25 27 28 29 1.4416 1.6028 1.4439 1.8859 1.3997 1.3195 1.3116 1.3152 1.5729 1.4567 1.5135 1.5209 1.4559 1.5212 1.5131 1.3489 1.3464 1.0992 1.0985 1.0997 1.0996 1.0993 1.0971 1.0997 1.0993 1.0972 1.0991 1.0986 1.0999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 1 3 3 4 2 2 2 2 6 6 7 10 10 10 13 13 22 9 9 9 12 12 14 3 3 12 10 9 10 10 10 15 15 16 10 10 10 19 19 20 9 9 9 23 23 24 9 9 9 27 27 28 2 2 2 2 2 2 3 5 5 5 5 5 5 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 13 14 14 14 14 14 14 18 18 18 18 18 18 22 22 22 22 22 22 26 26 26 26 26 26 3 4 5 4 5 5 11 6 7 8 7 8 8 13 22 26 22 26 26 12 14 18 14 18 18 12 13 13 11 11 15 16 17 16 17 17 19 20 21 20 21 21 23 24 25 24 25 25 27 28 29 28 29 29 105.8864 122.3234 106.7876 110.6673 101.6289 107.5834 123.1155 110.3018 109.6163 107.2264 110.007 109.6587 109.9885 102.175 114.6121 112.9805 108.7486 106.6297 110.9393 101.8705 113.1626 114.848 106.4421 108.7737 110.9229 123.0551 120.3538 116.5496 105.3781 105.3772 108.7762 111.303 111.5669 108.4508 108.0921 108.5519 110.3297 109.6053 111.7096 108.0546 108.7711 108.2756 110.3104 109.6733 111.6849 108.046 108.7443 108.2873 108.8987 111.2922 111.4458 108.3311 108.2167 108.5592 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 4 5 1 1 1 3 3 3 4 4 4 2 2 13 13 13 22 22 22 26 26 26 10 22 26 10 10 10 13 13 13 26 26 26 10 10 10 13 13 13 22 22 22 9 14 18 9 9 9 12 12 12 18 18 18 9 9 9 12 12 12 14 14 14 3 13 3 2 2 2 2 2 2 2 2 2 2 2 2 3 3 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 3 3 3 5 5 5 5 5 5 5 5 5 11 11 10 10 10 10 10 10 10 10 10 13 13 13 22 22 22 22 22 22 22 22 22 26 26 26 26 26 26 26 26 26 12 12 12 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 12 12 13 11 11 11 6 7 8 6 7 8 6 7 8 12 13 12 14 18 12 14 18 12 14 18 11 11 11 23 24 25 23 24 25 23 24 25 27 28 29 27 28 29 27 28 29 11 11 11 15 16 17 15 16 17 15 16 17 19 20 21 19 20 21 19 20 21 10 10 9 174.1555 -51.2951 62.7382 -93.4361 145.2904 25.9209 17.2956 -103.9779 136.6526 133.6048 12.3313 -107.0383 -1.9243 -179.4976 28.8951 -84.9659 146.2662 146.3147 32.4537 -96.3142 -85.2784 160.8606 32.0927 -23.1247 -144.6693 95.644 60.9909 179.8804 -60.0679 174.5979 -66.5126 53.539 -68.4354 50.4541 170.5057 168.252 -72.3939 48.9453 56.7989 176.1531 -62.5078 -61.4599 57.8943 179.2335 -24.1435 94.6142 -145.8099 167.2363 -73.3335 48.0884 56.1647 175.5949 -62.9832 -62.004 57.4261 178.848 61.4022 -179.7282 -59.7206 174.7825 -66.3478 53.6597 -68.4729 50.3967 170.4043 -166.6695 10.9896 -173.2634 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 263.94310959999996 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3.37227 3.38037 3.42782 3.47809 3.51759 3.55250 3.55854 3.61703 3.70136 3.84930 3.86658 1-A. 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 O S O O C F F F C C B O O C H H H C H H H C H H H C H H H -0.439570 0.894964 -0.348777 -0.431598 0.510388 -0.140366 -0.129182 -0.136418 -0.138186 -0.131674 0.213180 -0.281900 -0.242612 0.018092 0.058964 0.061154 0.055458 0.033195 0.061972 0.056703 0.052756 0.033496 0.061699 0.056500 0.051706 0.022016 0.059627 0.060797 0.057621 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.4648 3.6644 -0.3256 7.4382 -96.6613 -104.6701 -107.9995 -4.6375 2.5120 -2.1869 6.4490 -1.5598 -4.8892 -4.6375 2.5120 -2.1869 26.7557 22.9087 -10.8470 -3.8662 30.7406 4.8702 -8.7522 11.9231 4.0295 -0.2938 -3523.0904 -950.4168 -628.9599 -100.9682 -14.9712 -52.7657 -8.6298 26.3219 1.2677 -773.8311 -705.1310 -268.3059 -6.2077 0.7103 -17.8349 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1370.761424 5.271E-9 5.812E-6 5.3675664,-1.4001936,-3.9673729,-3.0996942,1.5970069,-1.174094 C01 [X(C7H12B1F3O5S1)] 2.4081686 1.6618318 0.0543497 -0.000003492 -0.000001874 -0.000003095 0.000016476 0.000003232 -0.000012891 -0.000023675 -0.000004131 0.000009367 0.000000756 -0.000001595 0.000002638 0.000009016 -0.000004960 0.000013364 0.000001513 0.000000539 -0.000004018 -0.000002968 -0.000000032 -0.000004727 -0.000006883 0.000000214 -0.000000801 0.000002395 0.000001505 0.000012263 0.000001407 -0.000000170 -0.000009525 0.000023812 0.000014241 0.000001477 -0.000001576 -0.000007857 0.000005696 -0.000008807 -0.000000330 -0.000007769 -0.000006336 -0.000002643 0.000000036 -0.000001080 -0.000000979 0.000001583 0.000001824 0.000001497 0.000000544 -0.000000324 -0.000000906 -0.000001359 -0.000000655 0.000001576 0.000001793 0.000002251 0.000001208 -0.000002926 -0.000000854 -0.000000227 -0.000000704 -0.000000368 -0.000000871 0.000000099 0.000003119 -0.000000609 -0.000002216 0.000000117 0.000002006 0.000003512 -0.000000295 -0.000000303 0.000000612 -0.000000922 0.000000142 -0.000000042 -0.000003770 0.000000629 -0.000002388 -0.000000807 0.000000872 -0.000001966 0.000001452 0.000001001 0.000000716 -0.000001322 -0.000001175 0.000000727 263.94310959999996 AuxInfo=1/0/N:5;9;10;14;18;22;26;11;6;7;8;1;3;4;12;13;2;15;16;17;19;20;21;23;24;25;27;28;29/rA:29nO0S0O0O0C0F0F0F0C0C0B0O0O0C0H0H0H0C0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0945,-1.6179,-.5473;-1.0798,-.914,.1966;.2833,-1.115,-.6222;-.8642,-1.1344,1.6072;-1.403,.9277,-.0495;-.6907,1.3863,-1.0611;-1.0964,1.5789,1.047;-2.6843,1.0667,-.3115;3.6621,-.0073,-.2879;2.8702,1.0524,.5629;1.4819,-.4782,-.2801;1.5866,.3903,.7467;2.5928,-.6796,-1.0136;2.5862,2.3389,-.1976;1.8468,2.9264,.3647;3.4959,2.9436,-.3128;2.1726,2.1353,-1.1961;3.4644,1.3485,1.9226;4.4765,1.7648,1.8148;2.8437,2.0922,2.4424;3.5178,.448,2.5471;4.6316,.5845,-1.288;5.3975,1.1803,-.7706;5.1396,-.2233,-1.8336;4.1206,1.2246,-2.0181;4.3414,-1.0667,.5662;4.6906,-1.8796,-.086;5.2091,-.6538,1.0985;3.6474,-1.493,1.3055; Gaussian 16 GINC-LOCALHOST WILLIAM Title ES64L-G16RevA.03 81 C1[X(C7H12BF3O5S)] RPBE1PBE def2SVP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPBE1PBE/def2SVP 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 0 263.94310959999996 AuxInfo=1/0/N:5;9;10;14;18;22;26;11;6;7;8;1;3;4;12;13;2;15;16;17;19;20;21;23;24;25;27;28;29/rA:29nO0S0O0O0C0F0F0F0C0C0B0O0O0C0H0H0H0C0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0945,-1.6179,-.5473;-1.0798,-.914,.1966;.2833,-1.115,-.6222;-.8642,-1.1344,1.6072;-1.403,.9277,-.0495;-.6907,1.3863,-1.0611;-1.0964,1.5789,1.047;-2.6843,1.0667,-.3115;3.6621,-.0073,-.2879;2.8702,1.0524,.5629;1.4819,-.4782,-.2801;1.5866,.3903,.7467;2.5928,-.6796,-1.0136;2.5862,2.3389,-.1976;1.8468,2.9264,.3647;3.4959,2.9436,-.3128;2.1726,2.1353,-1.1961;3.4644,1.3485,1.9226;4.4765,1.7648,1.8148;2.8437,2.0922,2.4424;3.5178,.448,2.5471;4.6316,.5845,-1.288;5.3975,1.1804,-.7706;5.1396,-.2233,-1.8336;4.1206,1.2246,-2.0181;4.3414,-1.0667,.5662;4.6906,-1.8796,-.086;5.2091,-.6538,1.0985;3.6474,-1.493,1.3055; Title Redundant internal coordinates found in file. (old form). Charge = 0 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 1 2 2 2 3 5 5 5 9 9 9 9 10 10 10 11 11 14 14 14 18 18 18 22 22 22 26 26 26 2 3 4 5 11 6 7 8 10 13 22 26 12 14 18 12 13 15 16 17 19 20 21 23 24 25 27 28 29 1.4416 1.6028 1.4439 1.8859 1.3997 1.3195 1.3116 1.3152 1.5729 1.4567 1.5135 1.5209 1.4559 1.5212 1.5131 1.3489 1.3464 1.0992 1.0985 1.0997 1.0996 1.0993 1.0971 1.0997 1.0993 1.0972 1.0991 1.0986 1.0999 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 1 1 1 3 3 4 2 2 2 2 6 6 7 10 10 10 13 13 22 9 9 9 12 12 14 3 3 12 10 9 10 10 10 15 15 16 10 10 10 19 19 20 9 9 9 23 23 24 9 9 9 27 27 28 2 2 2 2 2 2 3 5 5 5 5 5 5 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 13 14 14 14 14 14 14 18 18 18 18 18 18 22 22 22 22 22 22 26 26 26 26 26 26 3 4 5 4 5 5 11 6 7 8 7 8 8 13 22 26 22 26 26 12 14 18 14 18 18 12 13 13 11 11 15 16 17 16 17 17 19 20 21 20 21 21 23 24 25 24 25 25 27 28 29 28 29 29 105.8864 122.3234 106.7876 110.6673 101.6289 107.5834 123.1155 110.3018 109.6163 107.2264 110.007 109.6587 109.9885 102.175 114.6121 112.9805 108.7486 106.6297 110.9393 101.8705 113.1626 114.848 106.4421 108.7737 110.9229 123.0551 120.3538 116.5496 105.3781 105.3772 108.7762 111.303 111.5669 108.4508 108.0921 108.5519 110.3297 109.6053 111.7096 108.0546 108.7711 108.2756 110.3104 109.6733 111.6849 108.046 108.7443 108.2873 108.8987 111.2922 111.4458 108.3311 108.2167 108.5592 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 1 4 5 1 1 1 3 3 3 4 4 4 2 2 13 13 13 22 22 22 26 26 26 10 22 26 10 10 10 13 13 13 26 26 26 10 10 10 13 13 13 22 22 22 9 14 18 9 9 9 12 12 12 18 18 18 9 9 9 12 12 12 14 14 14 3 13 3 12 2 2 2 2 2 2 2 2 2 2 2 2 3 3 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 3 3 3 5 5 5 5 5 5 5 5 5 11 11 10 10 10 10 10 10 10 10 10 13 13 13 22 22 22 22 22 22 22 22 22 26 26 26 26 26 26 26 26 26 12 12 12 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 12 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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. 0.00222 0.00291 0.00303 0.00421 0.00486 0.00655 0.00732 0.01797 0.02288 0.03417 0.04032 0.04134 0.04199 0.04210 0.04303 0.04347 0.04357 0.04390 0.04468 0.04607 0.06275 0.07190 0.07756 0.09293 0.09644 0.09931 0.10055 0.10422 0.11221 0.11874 0.11979 0.12135 0.12413 0.12792 0.13848 0.14003 0.14162 0.14445 0.14562 0.14800 0.14981 0.15479 0.15876 0.16237 0.17401 0.18628 0.19471 0.20971 0.21472 0.22666 0.23135 0.24088 0.26012 0.29432 0.29727 0.30116 0.30528 0.30590 0.33242 0.34685 0.34792 0.34808 0.34852 0.34896 0.34919 0.34956 0.34990 0.35151 0.35166 0.35207 0.35545 0.35651 0.38291 0.39697 0.40801 0.41755 0.43877 0.46984 0.59528 0.69516 0.71032 Angle between quadratic step and forces= 65.77 degrees. 1 2 0.00038920 0.00000007 0.00000004 0.00000001 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 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 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 2.72431 3.02886 2.72855 3.56392 2.64512 2.49353 2.47862 2.48535 2.97234 2.75273 2.86004 2.87410 2.75128 2.87469 2.85936 2.54907 2.54425 2.07711 2.07582 2.07822 2.07802 2.07739 2.07330 2.07809 2.07737 2.07337 2.07708 2.07597 2.07857 1.84807 2.13495 1.86380 1.93151 1.77376 1.87769 2.14877 1.92513 1.91316 1.87145 1.91998 1.91390 1.91966 1.78329 2.00036 1.97188 1.89802 1.86104 1.93626 1.77798 1.97506 2.00448 1.85777 1.89846 1.93597 2.14772 2.10057 2.03417 1.83920 1.83918 1.89850 1.94260 1.94721 1.89282 1.88656 1.89459 1.92562 1.91297 1.94970 1.88591 1.89841 1.88977 1.92528 1.91416 1.94927 1.88576 1.89795 1.88997 1.90064 1.94242 1.94510 1.89073 1.88874 1.89471 3.03959 -0.89527 1.09499 -1.63077 2.53580 0.45240 0.30187 -1.81476 2.38504 2.33184 0.21522 -1.86817 -0.03359 -3.13282 0.50431 -1.48293 2.55283 2.55367 0.56642 -1.68100 -1.48839 2.80755 0.56012 -0.40360 -2.52495 1.66930 1.06449 3.13951 -1.04838 3.04731 -1.16086 0.93443 -1.19442 0.88059 2.97589 2.93655 -1.26351 0.85426 0.99133 3.07445 -1.09097 -1.07268 1.01045 3.12821 -0.42138 1.65133 -2.54486 2.91882 -1.27991 0.83930 0.98026 3.06471 -1.09926 -1.08217 1.00228 3.12149 1.07167 -3.13685 -1.04232 3.05053 -1.15799 0.93654 -1.19508 0.87959 2.97412 -2.90893 0.19180 -3.02402 0.15726 0.00000 -0.00002 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00001 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 0.00000 -0.00000 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0.00015 0.00012 0.00012 0.00016 0.00014 0.00013 0.00020 0.00018 0.00052 0.00056 0.00054 0.00054 0.00058 0.00055 0.00057 0.00062 0.00059 -0.00039 -0.00039 -0.00044 -0.00013 -0.00012 -0.00010 -0.00017 -0.00017 -0.00014 -0.00015 -0.00015 -0.00012 -0.00018 -0.00019 -0.00018 -0.00010 -0.00010 -0.00009 -0.00015 -0.00016 -0.00015 -0.00043 -0.00047 -0.00043 -0.00023 -0.00024 -0.00024 -0.00015 -0.00016 -0.00017 -0.00021 -0.00022 -0.00022 -0.00003 -0.00004 -0.00002 -0.00007 -0.00008 -0.00006 -0.00004 -0.00005 -0.00003 0.00018 0.00020 0.00015 0.00013 0.00001 -0.00007 0.00001 -0.00003 0.00005 0.00002 -0.00002 0.00002 -0.00011 0.00006 -0.00001 -0.00001 0.00003 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00002 0.00000 0.00003 -0.00001 0.00003 -0.00001 0.00006 -0.00002 0.00000 -0.00001 -0.00001 -0.00006 0.00001 -0.00001 0.00004 -0.00001 0.00003 -0.00006 -0.00001 0.00001 -0.00001 0.00004 0.00002 -0.00003 0.00001 0.00003 -0.00011 -0.00011 -0.00002 -0.00000 0.00000 0.00000 0.00002 -0.00000 -0.00004 0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00004 0.00002 -0.00001 0.00001 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00014 -0.00014 -0.00014 0.00014 0.00011 0.00011 0.00015 0.00012 0.00012 0.00016 0.00014 0.00013 0.00020 0.00018 0.00052 0.00056 0.00054 0.00054 0.00058 0.00055 0.00057 0.00062 0.00059 -0.00039 -0.00039 -0.00044 -0.00013 -0.00012 -0.00010 -0.00017 -0.00017 -0.00015 -0.00015 -0.00015 -0.00012 -0.00018 -0.00019 -0.00018 -0.00010 -0.00010 -0.00009 -0.00015 -0.00016 -0.00015 -0.00043 -0.00047 -0.00043 -0.00023 -0.00024 -0.00024 -0.00015 -0.00016 -0.00017 -0.00021 -0.00022 -0.00022 -0.00003 -0.00004 -0.00002 -0.00007 -0.00008 -0.00006 -0.00004 -0.00005 -0.00003 0.00018 0.00020 0.00015 0.00013 2.72432 3.02879 2.72855 3.56389 2.64516 2.49354 2.47861 2.48537 2.97223 2.75279 2.86003 2.87409 2.75132 2.87469 2.85935 2.54907 2.54425 2.07711 2.07582 2.07823 2.07803 2.07739 2.07330 2.07809 2.07737 2.07337 2.07708 2.07598 2.07858 1.84807 2.13494 1.86378 1.93151 1.77379 1.87768 2.14880 1.92511 1.91322 1.87144 1.91998 1.91389 1.91965 1.78323 2.00037 1.97187 1.89807 1.86102 1.93628 1.77792 1.97505 2.00448 1.85776 1.89850 1.93599 2.14769 2.10057 2.03420 1.83909 1.83907 1.89848 1.94260 1.94721 1.89283 1.88658 1.89458 1.92558 1.91298 1.94970 1.88592 1.89843 1.88978 1.92524 1.91418 1.94926 1.88577 1.89795 1.88999 1.90062 1.94242 1.94510 1.89074 1.88875 1.89472 3.03944 -0.89541 1.09485 -1.63063 2.53591 0.45251 0.30202 -1.81463 2.38516 2.33201 0.21536 -1.86804 -0.03338 -3.13264 0.50483 -1.48237 2.55336 2.55421 0.56701 -1.68045 -1.48782 2.80817 0.56072 -0.40400 -2.52535 1.66886 1.06437 3.13938 -1.04848 3.04714 -1.16103 0.93429 -1.19457 0.88044 2.97576 2.93637 -1.26370 0.85408 0.99123 3.07435 -1.09106 -1.07283 1.01029 3.12806 -0.42182 1.65086 -2.54529 2.91860 -1.28015 0.83906 0.98011 3.06455 -1.09943 -1.08238 1.00206 3.12126 1.07164 -3.13688 -1.04234 3.05046 -1.15806 0.93648 -1.19512 0.87954 2.97409 -2.90876 0.19200 -3.02386 0.15739 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.001113 0.000389 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.626685e-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 1 2 2 2 3 5 5 5 9 9 9 9 10 10 10 11 11 14 14 14 18 18 18 22 22 22 26 26 26 2 3 4 5 11 6 7 8 10 13 22 26 12 14 18 12 13 15 16 17 19 20 21 23 24 25 27 28 29 1.4416 1.6028 1.4439 1.8859 1.3997 1.3195 1.3116 1.3152 1.5729 1.4567 1.5135 1.5209 1.4559 1.5212 1.5131 1.3489 1.3464 1.0992 1.0985 1.0997 1.0996 1.0993 1.0971 1.0997 1.0993 1.0972 1.0991 1.0986 1.0999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 1 3 3 4 2 2 2 2 6 6 7 10 10 10 13 13 22 9 9 9 12 12 14 3 3 12 10 9 10 10 10 15 15 16 10 10 10 19 19 20 9 9 9 23 23 24 9 9 9 27 27 28 2 2 2 2 2 2 3 5 5 5 5 5 5 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 13 14 14 14 14 14 14 18 18 18 18 18 18 22 22 22 22 22 22 26 26 26 26 26 26 3 4 5 4 5 5 11 6 7 8 7 8 8 13 22 26 22 26 26 12 14 18 14 18 18 12 13 13 11 11 15 16 17 16 17 17 19 20 21 20 21 21 23 24 25 24 25 25 27 28 29 28 29 29 105.8864 122.3234 106.7876 110.6673 101.6289 107.5834 123.1155 110.3018 109.6163 107.2264 110.007 109.6587 109.9885 102.175 114.6121 112.9805 108.7486 106.6297 110.9393 101.8705 113.1626 114.848 106.4421 108.7737 110.9229 123.0551 120.3538 116.5496 105.3781 105.3772 108.7762 111.303 111.5669 108.4508 108.0921 108.5519 110.3297 109.6053 111.7096 108.0546 108.7711 108.2756 110.3104 109.6733 111.6849 108.046 108.7443 108.2873 108.8987 111.2922 111.4458 108.3311 108.2167 108.5592 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 4 5 1 1 1 3 3 3 4 4 4 2 2 13 13 13 22 22 22 26 26 26 10 22 26 10 10 10 13 13 13 26 26 26 10 10 10 13 13 13 22 22 22 9 14 18 9 9 9 12 12 12 18 18 18 9 9 9 12 12 12 14 14 14 3 13 3 2 2 2 2 2 2 2 2 2 2 2 2 3 3 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 3 3 3 5 5 5 5 5 5 5 5 5 11 11 10 10 10 10 10 10 10 10 10 13 13 13 22 22 22 22 22 22 22 22 22 26 26 26 26 26 26 26 26 26 12 12 12 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 12 12 13 11 11 11 6 7 8 6 7 8 6 7 8 12 13 12 14 18 12 14 18 12 14 18 11 11 11 23 24 25 23 24 25 23 24 25 27 28 29 27 28 29 27 28 29 11 11 11 15 16 17 15 16 17 15 16 17 19 20 21 19 20 21 19 20 21 10 10 9 174.1555 -51.2951 62.7382 -93.4361 145.2904 25.9209 17.2956 -103.9779 136.6526 133.6048 12.3313 -107.0383 -1.9243 -179.4976 28.8951 -84.9659 146.2662 146.3147 32.4537 -96.3142 -85.2784 160.8606 32.0927 -23.1247 -144.6693 95.644 60.9909 179.8804 -60.0679 174.5979 -66.5126 53.539 -68.4354 50.4541 170.5057 168.252 -72.3939 48.9453 56.7989 176.1531 -62.5078 -61.4599 57.8943 179.2335 -24.1435 94.6142 -145.8099 167.2363 -73.3335 48.0884 56.1647 175.5949 -62.9832 -62.004 57.4261 178.848 61.4022 -179.7282 -59.7206 174.7825 -66.3478 53.6597 -68.4729 50.3967 170.4043 -166.6695 10.9896 -173.2634 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2SVP (5D, 7F) 319 A 302 A 302 521 319 71 71 1637.2633019718 29 29 29 1.00e+00 60 F 0.000000 1.441645 0.000000 2.431529 1.602806 0.000000 2.527680 1.443885 2.507467 0.000000 2.684341 1.885946 2.710056 2.699417 0.000000 3.355546 2.650432 2.719974 3.674756 1.319517 0.000000 3.709080 2.634023 3.456478 2.780214 1.311630 2.155406 0.000000 2.758644 2.599159 3.696370 3.440746 1.315188 2.153715 2.151613 0.000000 5.983199 4.852005 3.571365 5.034704 5.156140 4.635383 5.190441 6.436631 0.000000 5.745515 4.427588 3.576933 4.451753 4.318653 3.927988 4.030532 5.622924 1.572894 0.000000 3.763086 2.641899 1.399735 3.081665 3.217526 2.967632 3.555361 4.443541 2.230410 2.231783 0.000000 4.388339 3.018880 2.416308 3.011918 3.140114 3.073473 2.949807 4.451722 2.352829 1.455917 1.348909 0.000000 4.802969 3.873985 2.382564 4.361930 4.413538 3.879653 4.791353 5.602696 1.456682 2.358462 1.346360 2.292542 0.000000 6.138912 4.916898 4.172875 5.217817 4.233997 3.520053 3.960766 5.423021 2.582716 1.521220 3.026894 2.384863 3.126805 0.000000 6.084065 4.831374 4.444331 5.038176 3.837658 3.292986 3.308093 4.944358 3.511151 2.144445 3.484335 2.577873 3.931891 1.099161 0.000000 7.219033 6.006487 5.185474 6.271096 5.304036 4.529138 4.980032 6.458964 2.955693 2.175987 3.970639 3.359614 3.799215 1.098474 1.782992 0.000000 5.719718 4.670777 3.803086 5.269859 3.944394 2.962752 4.003448 5.051168 2.762985 2.180246 2.854202 2.676310 2.851871 1.099749 1.779994 1.784602 0.000000 6.767652 5.361724 4.760751 5.000102 5.268577 5.115576 4.649791 6.548084 2.600707 1.513110 3.481268 2.413952 3.673486 2.499518 2.744747 2.746307 3.466157 0.000000 7.758833 6.377069 5.640511 6.080389 6.224512 5.925706 5.628566 7.502356 2.867946 2.157508 4.288035 3.373650 4.186100 2.820063 3.219850 2.622502 3.809284 1.099640 0.000000 6.862094 5.429065 5.121899 4.985644 5.059650 5.026434 4.211280 6.260561 3.540069 2.148076 3.984152 2.711490 4.437326 2.664031 2.450863 2.956591 3.700165 1.099306 1.779600 0.000000 6.733491 5.340156 4.790509 4.752754 5.584432 5.622327 4.981906 6.857089 2.874872 2.172873 3.604899 2.640851 3.847788 3.460725 3.701015 3.795664 4.320610 1.097144 1.785884 1.780066 0.000000 7.116092 6.088469 4.715834 6.445165 6.169901 5.387114 6.265018 7.396480 1.513470 2.597583 3.473549 3.667337 2.414484 2.906960 3.996400 2.793899 2.908537 3.500604 3.323371 4.402919 3.995880 0.000000 8.000551 6.875809 5.607605 7.086612 6.843251 6.098577 6.755186 8.095588 2.157608 2.860391 4.280513 4.177175 3.374069 3.094187 4.116466 2.633328 3.390051 3.319423 2.806128 4.204379 3.882860 1.099676 0.000000 7.478752 6.578777 5.083945 6.979617 6.878525 6.097609 7.101688 8.074341 2.149251 3.538565 3.982115 4.433777 2.714193 3.970102 5.059329 3.878668 3.843511 4.403009 4.207570 5.377491 4.719262 1.099299 1.779526 0.000000 6.990669 6.043361 4.706043 6.599615 5.871381 4.908174 6.061060 7.017358 2.172913 2.873083 3.589221 3.841943 2.639852 2.628665 3.707272 2.500577 2.302004 3.996852 3.887078 4.720045 4.669770 1.097181 1.785644 1.780221 0.000000 6.554646 5.435879 4.228739 5.309030 6.111803 5.829856 6.066249 7.394687 1.520907 2.579746 3.039549 3.121558 2.388128 3.906694 4.712633 4.191641 4.249928 2.905576 3.097587 3.967595 2.626112 2.499803 2.819887 2.666020 3.460843 0.000000 6.805768 5.857453 4.505133 5.854720 6.709260 6.369924 6.836241 7.944848 2.145738 3.511686 3.506742 3.934553 2.588718 4.715617 5.602581 4.974145 4.867456 3.994876 4.115948 5.057575 3.704888 2.742371 3.214330 2.449343 3.700604 1.099144 0.000000 7.548510 6.358556 5.238019 6.113442 6.894832 6.605604 6.689293 8.200845 2.175639 2.944253 3.977839 3.786344 3.362569 4.185240 4.966099 4.227077 4.718552 2.780737 2.626745 3.865443 2.484509 2.750064 2.625557 2.964411 3.798264 1.098557 1.781703 0.000000 6.034703 4.889935 3.895646 4.535874 5.762149 5.719342 5.657487 7.018353 2.178601 2.763115 2.869376 2.847147 2.674382 4.250787 4.864068 4.724965 4.647332 2.913556 3.400068 3.846071 2.307781 3.465718 3.810496 3.700392 4.319212 1.099933 1.781532 1.784901 0.000000 C7H12BF3O5S C1 1 C1 1 C1 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 0 263.94310959999996 AuxInfo=1/0/N:5;9;10;14;18;22;26;11;6;7;8;1;3;4;12;13;2;15;16;17;19;20;21;23;24;25;27;28;29/rA:29nO0S0O0O0C0F0F0F0C0C0B0O0O0C0H0H0H0C0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.1544,-1.6054,-.4234;-2.0791,-.9095,.2382;-.7423,-1.3229,-.5436;-1.8768,-.98,1.6661;-2.2425,.9114,-.2248;-1.4978,1.1843,-1.2794;-1.8754,1.6582,.7891;-3.5081,1.1291,-.5086;2.7213,-.4805,-.323;2.0282,.7366,.3927;.5086,-.7565,-.2721;.6929,.2145,.6459;1.5944,-1.1384,-.9706;1.8533,1.9443,-.5156;1.1703,2.6559,-.0305;2.8116,2.4501,-.696;1.4191,1.6611,-1.4855;2.6522,1.1382,1.7114;3.696,1.4496,1.561;2.1007,1.9889,2.1365;2.6301,.3163,2.4378;3.7338,-.0969,-1.3804;4.5509,.4871,-.9324;4.1674,-1.0043,-1.8242;3.2768,.4947,-2.1835;3.3101,-1.4868,.6537;3.5845,-2.3981,.1038;4.2128,-1.0909,1.1386;2.5852,-1.7614,1.4341; 0.8357956 0.2939325 0.2689251 1 -1370.76142401 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 46.8260, EpsInf= 2.0079) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1088002193. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.82D-14 1.11D-09 XBig12= 6.81D+01 2.01D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.82D-14 1.11D-09 XBig12= 1.59D+01 6.81D-01. 87 vectors produced by pass 2 Test12= 1.82D-14 1.11D-09 XBig12= 2.42D-01 4.27D-02. 87 vectors produced by pass 3 Test12= 1.82D-14 1.11D-09 XBig12= 9.35D-04 3.41D-03. 87 vectors produced by pass 4 Test12= 1.82D-14 1.11D-09 XBig12= 4.40D-06 2.93D-04. 63 vectors produced by pass 5 Test12= 1.82D-14 1.11D-09 XBig12= 7.07D-09 1.30D-05. 26 vectors produced by pass 6 Test12= 1.82D-14 1.11D-09 XBig12= 8.51D-12 3.45D-07. 3 vectors produced by pass 7 Test12= 1.82D-14 1.11D-09 XBig12= 9.75D-15 1.41D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 527 with 90 vectors. Isotropic polarizability for W= 0.000000 139.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT9828.400S 2025-11-12T08:11:03.000 -89.28324 -24.85151 -24.84810 -24.84782 -19.29154 -19.24584 -19.24377 -19.24065 -19.23847 -10.52646 -10.31167 -10.31098 -10.23324 -10.23311 -10.23300 -10.23257 -8.25192 -6.88055 -6.19475 -6.19250 -6.19166 -1.38683 -1.29063 -1.28941 -1.20816 -1.11754 -1.08507 -1.07014 -1.04110 -0.83992 -0.79400 -0.78111 -0.73027 -0.72053 -0.69966 -0.68200 -0.65950 -0.65865 -0.63769 -0.59788 -0.57806 -0.56016 -0.53153 -0.52761 -0.52239 -0.51823 -0.50316 -0.50035 -0.49315 -0.49211 -0.47841 -0.46997 -0.46630 -0.45604 -0.43809 -0.42208 -0.42179 -0.41743 -0.41350 -0.40326 -0.39488 -0.38799 -0.38447 -0.37896 -0.37552 -0.37398 -0.36275 -0.35681 -0.35149 -0.33646 -0.30813 0.01981 0.03723 0.04487 0.05576 0.06932 0.08115 0.09459 0.10420 0.10639 0.11074 0.12452 0.13054 0.13975 0.15379 0.16076 0.16495 0.16718 0.18671 0.19202 0.20165 0.20796 0.21396 0.22165 0.22940 0.23561 0.24382 0.26356 0.28153 0.29783 0.31865 0.33922 0.36685 0.40459 0.40874 0.41971 0.43926 0.45056 0.46189 0.48328 0.49420 0.49552 0.50772 0.51990 0.52804 0.55171 0.56881 0.57673 0.59438 0.60013 0.60979 0.61617 0.62310 0.63705 0.64654 0.65569 0.65812 0.67042 0.67462 0.67867 0.68414 0.69807 0.70368 0.70695 0.71553 0.72051 0.72613 0.73125 0.73268 0.73655 0.74583 0.76947 0.77548 0.80359 0.82309 0.83319 0.84161 0.90525 0.92889 0.94277 0.95365 0.96655 0.97792 0.99636 1.00558 1.01954 1.05339 1.06185 1.06613 1.08275 1.08965 1.09270 1.11403 1.12510 1.13341 1.15483 1.15870 1.17451 1.19802 1.20632 1.21146 1.24213 1.25017 1.28909 1.30836 1.31059 1.32915 1.35321 1.36965 1.37500 1.38210 1.40190 1.41200 1.43876 1.44839 1.46848 1.49987 1.51489 1.52754 1.53457 1.53727 1.54742 1.55340 1.55881 1.58397 1.60549 1.62455 1.63998 1.66963 1.69522 1.70912 1.72097 1.74307 1.75603 1.76579 1.77724 1.80076 1.80848 1.81972 1.82208 1.82889 1.84310 1.84747 1.84803 1.87116 1.87458 1.88195 1.88578 1.89651 1.91257 1.94196 1.95384 1.97404 1.98766 2.00182 2.01249 2.02264 2.04823 2.08311 2.09721 2.12848 2.14129 2.16310 2.17849 2.20357 2.20762 2.27553 2.30268 2.39683 2.40842 2.43422 2.43775 2.46914 2.49726 2.53671 2.54478 2.56157 2.57712 2.59326 2.59956 2.60808 2.61354 2.62728 2.64719 2.66690 2.71104 2.72403 2.74672 2.75915 2.77805 2.80633 2.82160 2.83660 2.87397 2.91013 2.91537 2.93185 2.93691 2.94829 2.95585 2.96996 2.97087 2.97639 2.98238 3.00668 3.01051 3.01435 3.01598 3.02498 3.02989 3.04135 3.04683 3.06179 3.09824 3.11051 3.14898 3.15699 3.16184 3.19253 3.22677 3.33387 3.37227 3.38037 3.42782 3.47809 3.51759 3.55250 3.55854 3.61703 3.70136 3.84930 3.86658 1-A. 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 O S O O C F F F C C B O O C H H H C H H H C H H H C H H H -0.439571 0.894964 -0.348777 -0.431598 0.510389 -0.140366 -0.129182 -0.136418 -0.138187 -0.131675 0.213180 -0.281901 -0.242613 0.018092 0.058964 0.061154 0.055458 0.033195 0.061972 0.056703 0.052756 0.033496 0.061699 0.056500 0.051706 0.022017 0.059627 0.060797 0.057621 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 18 22 26 O S O O C F F F C C B O O C C C C -0.439571 0.894964 -0.348777 -0.431598 0.510389 -0.140366 -0.129182 -0.136418 -0.138187 -0.131675 0.213180 -0.281901 -0.242613 0.193667 0.204626 0.203400 0.200061 0.00000 154.276 2.599 134.631 0.660 1.620 130.658 161.350 5.476 144.855 3.221 6.363 154.125 -4.1972 -0.0013 -0.0005 0.0025 3.7604 9.4478 29.3451 46.0233 47.6392 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.2054 45.8694 47.5739 76.5993 108.1842 116.1047 193.9939 213.1040 228.2963 235.1727 253.3088 279.5912 291.9069 302.7752 314.8671 316.8086 323.6811 331.4306 355.4540 368.1612 374.3293 412.3148 431.4755 487.8173 522.6690 531.4870 563.0280 578.8345 582.3301 590.0800 639.9617 660.3938 689.2561 780.0568 820.1743 868.9978 876.4832 941.0860 942.0192 964.6979 974.7701 1000.8832 1003.4188 1040.8822 1136.6367 1142.1622 1169.0615 1198.6193 1241.3392 1253.9785 1274.3312 1285.1024 1293.7500 1301.5072 1386.7141 1393.0077 1393.1296 1399.9535 1406.7232 1418.1575 1437.1031 1442.0427 1443.5388 1444.9609 1457.8164 1465.2653 1471.7542 1474.9509 1483.7895 3068.3349 3069.5886 3074.5851 3076.1773 3167.4734 3168.7955 3169.9273 3171.0959 3179.6839 3181.0157 3188.7347 3189.4213 4.9473 10.8859 9.1523 6.5552 4.1413 5.0144 6.4732 16.8754 2.5561 1.4356 1.2207 3.5376 3.3426 2.8799 2.7889 1.5470 1.1188 9.9508 2.9504 2.3912 3.6816 3.7410 4.2095 4.4215 4.6988 3.6089 13.3777 16.7992 13.8931 3.9384 8.0294 9.9019 3.4593 14.8508 11.7297 3.6353 3.0729 1.4757 1.4064 2.2082 1.7237 1.3276 1.4642 3.2944 2.3594 10.4071 2.9559 2.6800 13.0237 2.8797 12.7336 2.5288 13.1860 2.8510 1.3463 1.3852 1.6404 1.5372 3.7982 17.3648 1.0626 1.1282 1.0662 1.3062 1.1672 1.1725 1.1270 1.9210 1.0715 1.0370 1.0369 1.0379 1.0381 1.1050 1.1049 1.1043 1.1041 1.1046 1.1046 1.1043 1.1043 0.0025 0.0135 0.0122 0.0227 0.0286 0.0398 0.1435 0.4515 0.0785 0.0468 0.0462 0.1629 0.1678 0.1556 0.1629 0.0915 0.0691 0.6440 0.2196 0.1910 0.3039 0.3747 0.4617 0.6199 0.7563 0.6006 2.4986 3.3163 2.7758 0.8080 1.9375 2.5443 0.9683 5.3242 4.6489 1.6175 1.3909 0.7700 0.7353 1.2108 0.9650 0.7836 0.8686 2.1029 1.7959 7.9990 2.3802 2.2685 11.8240 2.6680 12.1833 2.4606 13.0036 2.8454 1.5254 1.5837 1.8758 1.7751 4.4283 20.5764 1.2930 1.3822 1.3090 1.6068 1.4615 1.4832 1.4383 2.4623 1.3899 5.7520 5.7566 5.7806 5.7876 6.5321 6.5367 6.5381 6.5417 6.5802 6.5854 6.6155 6.6184 0.1598 0.2694 0.3759 0.4111 0.1968 0.3921 3.8575 4.5786 0.7249 0.8144 0.1212 3.4138 3.2063 1.1404 1.3996 0.4879 0.1594 1.3834 0.7721 0.8065 2.1292 8.2808 8.8572 44.0064 33.7819 22.6175 21.4550 47.1748 60.4584 7.6663 83.5156 125.4672 36.1382 83.7592 205.0794 36.0835 166.9071 1.5096 0.8099 114.6142 7.1639 0.4281 11.3761 50.8831 4.9839 577.3815 319.0145 57.2372 127.7759 21.7473 506.6527 1.0219 267.5160 34.0699 50.6855 22.7604 53.2727 357.6961 475.0366 363.5090 0.8958 58.7367 3.4408 213.6506 82.0565 39.2893 52.4153 146.7883 8.7357 8.6579 11.8789 11.6796 6.8305 8.5450 5.0084 2.7344 35.9599 10.8275 17.9171 10.3923 14.1124 -0.01 -0.01 0.07 -0.02 0.02 0.05 -0.01 -0.04 0.09 -0.05 0.11 0.05 0.02 -0.01 -0.09 0.04 -0.11 -0.10 0.04 0.06 -0.14 0.03 -0.00 -0.11 -0.01 0.04 -0.05 -0.00 -0.03 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1370.761424 2.023E-9 5.803E-6 0.212393 0.2296129 5.3675658,-1.4001936,-3.9673722,-3.099693,1.5970066,-1.1740983 C01 [X(C7H12B1F3O5S1)] 2.4081688 1.6618319 0.0543509 -1.0666295 -0.3337027 -0.1830973 -0.2822756 -0.9714868 -0.12692 -0.2821914 -0.2130661 -0.8262225 3.4174605 0.3980011 0.0226663 0.2219603 2.0111769 0.0311561 -0.3388282 -0.0461884 2.5486576 -2.8214423 -0.3023198 0.2611155 -0.4016351 -0.8261712 -0.0895062 0.2880808 -0.1386115 -0.7930757 -0.8173147 -0.0147933 -0.1149445 -0.0126574 -0.7805002 0.1595058 0.0476287 0.2775236 -1.241787 2.0129836 -0.0840004 0.0123335 -0.1963153 1.9186108 -0.0096273 0.0047811 0.0283564 1.7766634 -0.578437 -0.1438103 0.2635991 -0.1281228 -0.6565812 0.3047266 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