Gaussian 16 GINC-LOCALHOST WILLIAM Title ES64L-G16RevA.03 13-Oct-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 8 8 37 37 116 (5D, 7F) def2SVP 18 18 C1[X(CF3O3S)] C1[X(CF3O3S)] RPBE1PBE def2SVP FOpt # opt freq scrf=(solvent=dmso) def2svp em=gd3bj pbe1pbe 149.0691096 -1 1 AuxInfo=1/0/N:5;6;7;8;1;3;4;2/rA:8nO0S0O0O0C0F0F0F0/rB:;;;;;;;/rC:1.2994,-.7594,1.1558;.8574,.0768,.0001;1.3033,-.7576,-1.1563;1.2246,1.4728,.0009;-.9977,-.0123,-.0008;-1.3669,-1.2728,-.0366;-1.4498,.6234,-1.0595;-1.4445,.5605,1.0959; /home/william/g16/g16 Output=/home/william/Working/P15_Pd/SmallMols/OTf-.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 1 2 2 2 5 5 5 2 3 4 5 6 7 8 1.4934 1.4941 1.4435 1.8572 1.314 1.315 1.3155 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 1 1 1 3 3 4 2 2 2 6 6 7 2 2 2 2 2 2 5 5 5 5 5 5 3 4 5 4 5 5 6 7 8 7 8 8 101.4195 117.7629 105.6122 117.6852 105.7202 107.4819 109.0668 108.7025 108.5406 110.1935 110.176 110.1196 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 3 3 3 4 4 4 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 6 7 8 6 7 8 6 7 8 -55.0972 -175.2691 64.9572 51.8935 -68.2784 171.9479 178.3839 58.212 -61.5617 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 124 A 116 A 212 124 554.0182813419 8 1.00e+00 60 F Berny optimization. local minimum Step number 6 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00206 0.08377 0.08877 0.10705 0.13453 0.19870 0.21990 0.24981 0.25001 0.27439 0.32882 0.51202 0.57342 0.58512 0.63223 0.69022 0.79246 0.93189 -2.99990892e-07 R1 R2 R3 R4 R5 R6 R7 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 D1 D2 D3 D4 D5 D6 D7 D8 D9 2.78087 2.78085 2.78069 3.49734 2.51817 2.51871 2.51876 2.01052 2.01064 1.79514 2.01065 1.79509 1.79518 1.93786 1.93816 1.93817 1.88262 1.88262 1.88203 -1.04617 -3.14073 1.04842 1.04812 -1.04645 -3.14048 -3.14062 1.04800 -1.04604 -0.00002 0.00011 0.00014 0.00003 0.00007 -0.00009 -0.00013 0.00001 0.00002 -0.00008 -0.00003 0.00007 0.00001 0.00013 0.00003 -0.00003 -0.00008 -0.00008 0.00003 0.00001 0.00001 -0.00003 0.00001 0.00001 -0.00002 0.00002 0.00002 -0.00002 -0.00004 -0.00003 0.00004 -0.00007 -0.00008 -0.00011 -0.00012 -0.00030 0.00012 0.00021 0.00012 0.00021 -0.00034 -0.00007 0.00013 0.00014 -0.00009 -0.00010 -0.00003 0.00098 0.00106 0.00091 0.00082 0.00089 0.00075 0.00090 0.00097 0.00083 -0.00001 0.00013 0.00012 0.00015 0.00022 -0.00006 -0.00012 0.00023 -0.00007 -0.00044 -0.00015 0.00015 0.00027 0.00040 -0.00004 -0.00034 -0.00010 -0.00022 0.00030 0.00005 -0.00006 -0.00019 0.00019 0.00008 -0.00005 0.00019 0.00008 -0.00005 -0.00005 0.00010 0.00016 0.00008 0.00014 -0.00017 -0.00024 -0.00007 0.00005 -0.00023 -0.00003 0.00035 -0.00007 0.00033 0.00009 -0.00019 -0.00019 -0.00032 0.00027 0.00103 0.00100 0.00072 0.00101 0.00097 0.00070 0.00109 0.00105 0.00078 2.78082 2.78095 2.78085 3.49743 2.51831 2.51854 2.51852 2.01045 2.01069 1.79491 2.01062 1.79544 1.79512 1.93819 1.93825 1.93798 1.88242 1.88231 1.88230 -1.04513 -3.13974 1.04914 1.04913 -1.04548 -3.13979 -3.13953 1.04905 -1.04526 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000137 0.000063 0.001475 0.000624 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.482416e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 1 2 2 2 5 5 5 2 3 4 5 6 7 8 1.4716 1.4716 1.4715 1.8507 1.3326 1.3328 1.3329 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 1 1 1 3 3 4 2 2 2 6 6 7 2 2 2 2 2 2 5 5 5 5 5 5 3 4 5 4 5 5 6 7 8 7 8 8 115.1942 115.2012 102.854 115.2019 102.8509 102.8564 111.0312 111.0482 111.0489 107.866 107.8664 107.8324 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 1 1 1 3 3 3 4 4 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 6 7 8 6 7 8 6 7 -59.9409 -179.9508 60.07 60.0527 -59.9572 -179.9364 -179.9443 60.0458 -DE/DX = 0.0|-DE/DX = 0.0|-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 0 149.0691096 AuxInfo=1/0/N:5;6;7;8;1;3;4;2/rA:8nO0S0O0O0C0F0F0F0/rB:;;;;;;;/rC:1.2994,-.7594,1.1558;.8574,.0768,.0001;1.3033,-.7576,-1.1563;1.2246,1.4728,.0009;-.9977,-.0123,-.0008;-1.3669,-1.2728,-.0366;-1.4498,.6234,-1.0595;-1.4445,.5605,1.096; 0.000000 1.493369 0.000000 2.312123 1.494070 0.000000 2.514375 1.443489 2.513950 0.000000 2.678125 1.857240 2.680526 2.672773 0.000000 2.965518 2.601986 2.940959 3.775628 1.313993 0.000000 3.791758 2.597075 3.081576 2.999686 1.314994 2.156084 0.000000 3.045355 2.594915 3.789483 3.025764 1.315484 2.156256 2.156336 0.000000 CF3O3S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 149.0691096 AuxInfo=1/0/N:5;6;7;8;1;3;4;2/rA:8nO0S0O0O0C0F0F0F0/rB:;;;;;;;/rC:1.2994,-.7594,1.1558;.8574,.0768,.0001;1.3033,-.7576,-1.1563;1.2246,1.4728,.0009;-.9977,-.0123,-.0008;-1.3669,-1.2728,-.0366;-1.4498,.6234,-1.0595;-1.4445,.5605,1.096; 2.7415512 1.6019456 1.5503716 -89.19401 -24.81786 -24.81774 -24.81762 -19.17766 -19.14374 -19.14353 -10.47621 -8.16200 -6.10358 -6.10305 -6.10304 -1.35509 -1.26006 -1.25976 -1.11762 -0.98801 -0.93891 -0.74574 -0.66237 -0.62932 -0.62923 -0.53506 -0.50114 -0.50075 -0.46896 -0.46819 -0.45587 -0.44124 -0.43939 -0.43734 -0.33323 -0.32652 -0.30298 -0.28676 -0.27411 -0.23378 0.11362 0.11670 0.14773 0.18486 0.21902 0.26265 0.30951 0.36340 0.44824 0.48998 0.49494 0.57714 0.70217 0.70830 0.73625 0.75000 0.77853 0.86818 0.89058 0.92409 0.99994 1.02975 1.03293 1.07031 1.08179 1.09007 1.10225 1.14763 1.14954 1.17858 1.18762 1.22787 1.29894 1.33403 1.34332 1.41263 1.41358 1.44318 1.44934 1.49426 1.59583 1.61138 1.66109 1.88670 1.89699 1.90336 2.01283 2.04239 2.04987 2.63007 2.65662 2.67069 2.68438 2.69664 2.71300 2.72371 2.76862 2.81230 2.90628 2.99762 3.00427 3.02339 3.03711 3.04099 3.04163 3.05182 3.07157 3.09651 3.18935 3.19013 3.26499 3.40406 3.45269 3.46884 3.57635 3.58385 3.73408 3.88492 3.88927 1-A. -6.3701 1.0178 -0.0016 6.4509 -59.5504 -58.4183 -57.6505 1.5268 0.0235 0.0001 -1.0107 0.1215 0.8892 1.5268 0.0235 0.0001 -29.4380 -4.8685 -0.0889 -15.7884 2.0760 0.0441 -15.1057 5.7756 0.0829 -0.0152 -475.1772 -232.6894 -210.1794 4.8439 0.1093 -7.7045 -0.0064 0.1741 0.0053 -129.7783 -126.5829 -73.5883 -0.0154 -0.1093 9.6780 0 0 0 0 0 0 0 0 149.0691096 AuxInfo=1/0/N:5;6;7;8;1;3;4;2/rA:8nO0S0O0O0C0F0F0F0/rB:;;;;;;;/rC:1.2519,-.716,1.233;.9101,.0111,.0002;1.2517,-.6829,-1.2516;1.2086,1.4519,.0193;-.9403,-.0261,-.0002;-1.3934,-1.2792,-.0157;-1.4314,.5995,-1.0697;-1.4314,.573,1.0844; 0.000000 1.471575 0.000000 2.484894 1.471563 0.000000 2.484917 1.471476 2.484916 0.000000 2.608148 1.850713 2.608085 2.608118 0.000000 2.978880 2.640257 2.979823 3.772254 1.332557 0.000000 3.772730 2.640734 2.979401 2.980276 1.332846 2.154523 0.000000 2.980517 2.640764 3.772707 2.979285 1.332872 2.154549 2.154317 0.000000 CF3O3S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 149.0691096 AuxInfo=1/0/N:5;6;7;8;1;3;4;2/rA:8nO0S0O0O0C0F0F0F0/rB:;;;;;;;/rC:1.2335,.6637,-1.2718;.906,-.0002,0;1.2334,.7694,1.2108;1.2331,-1.4335,.0611;-.9447,.0002,0;-1.4227,1.243,-.0542;-1.4236,-.5743,1.1032;-1.4236,-.6681,-1.0491; 2.7032836 1.5855293 1.5854639 1 2 3 4 5 6 7 8 8 16 8 8 6 9 9 9 -0.021243253 0.029042554 0.018236516 0.045313376 -0.094136617 -0.000780782 -0.021371742 0.029433429 -0.017736461 -0.003484910 0.030904745 0.000142659 0.036622266 0.003533591 0.000282694 -0.009784685 -0.006774926 -0.000129900 -0.013030930 0.004254834 -0.008067593 -0.013020123 0.003742389 0.008052868 0.094136617 0.026727518 8 -960.351583369 PT3827.300S 2025-10-13T10:33:30.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 O S O O C F F F -0.627966 0.839222 -0.628537 -0.544408 0.450357 -0.160559 -0.163713 -0.164396 -1.00000 -89.20361 -24.80615 -24.80605 -24.80601 -19.16609 -19.16601 -19.16600 -10.46398 -8.17047 -6.11186 -6.11179 -6.11179 -1.33683 -1.24152 -1.24136 -1.12375 -0.97968 -0.97964 -0.73646 -0.64986 -0.61310 -0.61304 -0.53802 -0.48963 -0.48960 -0.45803 -0.45799 -0.45789 -0.44245 -0.44241 -0.42712 -0.33619 -0.33617 -0.30297 -0.30294 -0.28919 -0.25623 0.12666 0.13348 0.13362 0.15328 0.23372 0.28139 0.28151 0.36328 0.44420 0.49905 0.49911 0.58388 0.69989 0.69990 0.74336 0.74340 0.75127 0.87770 0.87771 0.92052 1.02309 1.02311 1.04009 1.07513 1.07516 1.09318 1.09321 1.12207 1.16628 1.19450 1.19456 1.22059 1.31226 1.31227 1.34785 1.43585 1.43600 1.44878 1.45654 1.45655 1.61961 1.61965 1.66239 1.89260 1.89264 1.91968 2.00707 2.05753 2.05774 2.60423 2.66379 2.66381 2.66533 2.68556 2.68557 2.72663 2.80905 2.80910 2.85752 3.01122 3.02771 3.02775 3.05241 3.05745 3.05746 3.08066 3.08302 3.08303 3.17187 3.17199 3.26247 3.43197 3.45658 3.45665 3.55215 3.55219 3.69236 3.87510 3.87516 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 O S O O C F F F -0.586343 0.867432 -0.586363 -0.586254 0.453749 -0.187186 -0.187512 -0.187522 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.9257 0.0017 -0.0008 4.9257 -58.7208 -58.2043 -58.2058 -0.0047 -0.0002 0.0001 -0.3438 0.1727 0.1712 -0.0047 -0.0002 0.0001 -24.3785 5.3235 0.6768 -14.5769 0.0022 -0.0001 -14.5771 -5.3149 -0.6795 0.0006 -464.9438 -224.1798 -224.1640 -0.0182 0.0009 9.1656 0.0009 1.1801 -0.0006 -127.0512 -127.0603 -74.7210 0.0004 -1.1814 -9.1663 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -960.3515834 3.708E-9 7.529E-5 -0.2556086,0.128335,0.1272736,-0.0041286,0.0002519,0.0001695 C01 [X(C1F3O3S1)] -1.9375148 -0.0392717 -0.000147 -0.000041324 0.000021039 -0.000001819 -0.000018792 -0.000064229 0.000095875 0.000062888 -0.000041478 -0.000081560 0.000027901 0.000138324 -0.000007590 0.000011943 0.000203198 0.000028498 -0.000098532 -0.000041597 0.000015435 0.000013158 -0.000103589 0.000037293 0.000042757 -0.000111667 -0.000086132 149.0691096 AuxInfo=1/0/N:5;6;7;8;1;3;4;2/rA:8nO0S0O0O0C0F0F0F0/rB:;;;;;;;/rC:1.2519,-.716,1.233;.9101,.0111,.0002;1.2517,-.6829,-1.2516;1.2086,1.4519,.0193;-.9403,-.0261,-.0002;-1.3934,-1.2792,-.0157;-1.4314,.5995,-1.0697;-1.4314,.573,1.0844; Gaussian 16 GINC-LOCALHOST WILLIAM Title ES64L-G16RevA.03 18 C1[X(CF3O3S)] RPBE1PBE def2SVP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPBE1PBE/def2SVP Freq 0 0 0 0 0 0 0 0 149.0691096 AuxInfo=1/0/N:5;6;7;8;1;3;4;2/rA:8nO0S0O0O0C0F0F0F0/rB:;;;;;;;/rC:1.2519,-.716,1.233;.9101,.0111,.0002;1.2517,-.6829,-1.2516;1.2086,1.4519,.0193;-.9403,-.0261,-.0002;-1.3934,-1.2792,-.0157;-1.4314,.5995,-1.0697;-1.4314,.573,1.0844; Title Redundant internal coordinates found in file. (old form). Charge = -1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 1 2 2 2 5 5 5 2 3 4 5 6 7 8 1.4716 1.4716 1.4715 1.8507 1.3326 1.3328 1.3329 calculate D2E/DX2 analytically|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 1 1 1 3 3 4 2 2 2 6 6 7 2 2 2 2 2 2 5 5 5 5 5 5 3 4 5 4 5 5 6 7 8 7 8 8 115.1942 115.2012 102.854 115.2019 102.8509 102.8564 111.0312 111.0482 111.0489 107.866 107.8664 107.8324 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 1 3 3 3 4 4 4 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 6 7 8 6 7 8 6 7 8 -59.9409 -179.9508 60.07 60.0527 -59.9572 -179.9364 -179.9443 60.0458 -59.9335 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00212 0.09392 0.09415 0.13110 0.13162 0.17950 0.17957 0.18036 0.24305 0.24345 0.31355 0.37636 0.37677 0.52583 0.56437 0.59456 0.59468 0.63317 Angle between quadratic step and forces= 58.49 degrees. 1 2 0.00055817 0.00000015 0.00000015 0.00000003 R1 R2 R3 R4 R5 R6 R7 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 D1 D2 D3 D4 D5 D6 D7 D8 D9 2.78087 2.78085 2.78069 3.49734 2.51817 2.51871 2.51876 2.01052 2.01064 1.79514 2.01065 1.79509 1.79518 1.93786 1.93816 1.93817 1.88262 1.88262 1.88203 -1.04617 -3.14073 1.04842 1.04812 -1.04645 -3.14048 -3.14062 1.04800 -1.04604 -0.00002 0.00011 0.00014 0.00003 0.00007 -0.00009 -0.00013 0.00001 0.00002 -0.00008 -0.00003 0.00007 0.00001 0.00013 0.00003 -0.00003 -0.00008 -0.00008 0.00003 0.00001 0.00001 -0.00003 0.00001 0.00001 -0.00002 0.00002 0.00002 -0.00002 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 -0.00004 0.00015 0.00023 0.00014 0.00031 -0.00023 -0.00032 0.00007 0.00006 -0.00039 -0.00012 0.00045 -0.00008 0.00040 0.00025 -0.00036 -0.00031 -0.00034 0.00034 0.00064 0.00060 0.00024 0.00074 0.00070 0.00034 0.00075 0.00071 0.00036 -0.00004 0.00015 0.00023 0.00014 0.00031 -0.00023 -0.00032 0.00007 0.00006 -0.00039 -0.00012 0.00045 -0.00008 0.00040 0.00025 -0.00036 -0.00031 -0.00034 0.00034 0.00064 0.00060 0.00024 0.00074 0.00070 0.00034 0.00075 0.00071 0.00036 2.78084 2.78100 2.78091 3.49748 2.51848 2.51849 2.51844 2.01059 2.01070 1.79475 2.01053 1.79554 1.79510 1.93826 1.93840 1.93781 1.88231 1.88229 1.88237 -1.04553 -3.14013 1.04866 1.04886 -1.04575 -3.14014 -3.13987 1.04871 -1.04568 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000137 0.000063 0.001315 0.000558 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.859021e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 1 2 2 2 5 5 5 2 3 4 5 6 7 8 1.4716 1.4716 1.4715 1.8507 1.3326 1.3328 1.3329 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 1 1 1 3 3 4 2 2 2 6 6 7 2 2 2 2 2 2 5 5 5 5 5 5 3 4 5 4 5 5 6 7 8 7 8 8 115.1942 115.2012 102.854 115.2019 102.8509 102.8564 111.0312 111.0482 111.0489 107.866 107.8664 107.8324 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 1 1 1 3 3 3 4 4 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 6 7 8 6 7 8 6 7 -59.9409 -179.9508 60.07 60.0527 -59.9572 -179.9364 -179.9443 60.0458 -DE/DX = 0.0|-DE/DX = 0.0|-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) 124 A 116 A 116 212 124 37 37 553.2444030540 8 8 8 1.00e+00 60 F 0.000000 1.471575 0.000000 2.484894 1.471563 0.000000 2.484917 1.471476 2.484916 0.000000 2.608148 1.850713 2.608085 2.608118 0.000000 2.978880 2.640257 2.979823 3.772254 1.332557 0.000000 3.772730 2.640734 2.979401 2.980276 1.332846 2.154523 0.000000 2.980517 2.640764 3.772707 2.979285 1.332872 2.154549 2.154317 0.000000 CF3O3S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 149.0691096 AuxInfo=1/0/N:5;6;7;8;1;3;4;2/rA:8nO0S0O0O0C0F0F0F0/rB:;;;;;;;/rC:1.2335,.6637,-1.2718;.906,-.0002,0;1.2334,.7694,1.2108;1.2331,-1.4335,.0611;-.9447,.0002,0;-1.4227,1.243,-.0542;-1.4236,-.5743,1.1032;-1.4236,-.6681,-1.0491; 2.7032836 1.5855293 1.5854639 1 -960.351583369 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111 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=57116745. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 1.08D-14 3.70D-09 XBig12= 2.25D+01 2.03D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.08D-14 3.70D-09 XBig12= 5.92D+00 4.51D-01. 24 vectors produced by pass 2 Test12= 1.08D-14 3.70D-09 XBig12= 8.89D-02 7.34D-02. 24 vectors produced by pass 3 Test12= 1.08D-14 3.70D-09 XBig12= 1.00D-03 6.71D-03. 24 vectors produced by pass 4 Test12= 1.08D-14 3.70D-09 XBig12= 4.42D-06 6.42D-04. 24 vectors produced by pass 5 Test12= 1.08D-14 3.70D-09 XBig12= 1.06D-08 2.35D-05. 12 vectors produced by pass 6 Test12= 1.08D-14 3.70D-09 XBig12= 1.97D-11 9.16D-07. 3 vectors produced by pass 7 Test12= 1.08D-14 3.70D-09 XBig12= 2.49D-14 2.58D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 159 with 27 vectors. Isotropic polarizability for W= 0.000000 39.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT1653.500S 2025-10-13T10:35:12.000 -89.20361 -24.80615 -24.80605 -24.80601 -19.16609 -19.16601 -19.16600 -10.46398 -8.17047 -6.11186 -6.11179 -6.11179 -1.33683 -1.24152 -1.24136 -1.12375 -0.97968 -0.97964 -0.73646 -0.64986 -0.61310 -0.61304 -0.53802 -0.48963 -0.48960 -0.45803 -0.45799 -0.45789 -0.44245 -0.44241 -0.42712 -0.33619 -0.33617 -0.30297 -0.30294 -0.28919 -0.25623 0.12666 0.13348 0.13362 0.15328 0.23372 0.28139 0.28151 0.36328 0.44420 0.49905 0.49911 0.58388 0.69989 0.69990 0.74336 0.74340 0.75127 0.87770 0.87771 0.92052 1.02309 1.02311 1.04009 1.07513 1.07516 1.09318 1.09321 1.12207 1.16628 1.19450 1.19456 1.22059 1.31226 1.31227 1.34785 1.43585 1.43601 1.44878 1.45654 1.45655 1.61961 1.61965 1.66239 1.89260 1.89264 1.91968 2.00707 2.05753 2.05774 2.60423 2.66379 2.66381 2.66533 2.68556 2.68557 2.72663 2.80905 2.80910 2.85752 3.01122 3.02771 3.02775 3.05241 3.05745 3.05746 3.08066 3.08302 3.08303 3.17187 3.17199 3.26247 3.43197 3.45658 3.45665 3.55215 3.55219 3.69236 3.87510 3.87516 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 O S O O C F F F -0.586343 0.867432 -0.586363 -0.586253 0.453749 -0.187186 -0.187512 -0.187523 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O S O O C F F F -0.586343 0.867432 -0.586363 -0.586253 0.453749 -0.187186 -0.187512 -0.187523 -1.00000 38.421 0.007 40.767 -0.001 -0.002 40.765 42.083 0.009 54.478 -0.001 0.000 54.478 -0.0029 -0.0018 0.0020 1.8696 8.2130 16.3529 56.2614 191.8906 192.1100 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 55.6872 191.8808 192.1003 307.4293 343.3363 343.8198 505.5751 506.1657 575.6219 575.9941 622.5129 774.5937 1039.4042 1215.8121 1216.8077 1256.6911 1280.6658 1280.7198 17.4525 17.2515 17.2569 18.0173 17.5642 17.5661 17.8210 17.8263 18.1432 18.1420 21.1553 18.3477 16.2439 13.3019 13.3056 13.8162 20.2223 20.2177 0.0319 0.3742 0.3752 1.0033 1.2199 1.2235 2.6838 2.6909 3.5419 3.5463 4.8302 6.4861 10.3397 11.5850 11.6073 12.8557 19.5412 19.5385 0.0003 4.2739 4.3935 0.8653 0.4588 0.4398 41.8228 41.5144 7.9289 7.9946 270.1522 3.9715 234.1353 230.6115 229.0521 118.8943 556.1636 558.2206 -0.00 -0.37 -0.19 -0.00 0.00 0.00 0.00 0.35 -0.22 -0.00 0.02 0.41 -0.00 -0.00 0.00 -0.00 0.02 0.40 -0.00 -0.36 -0.19 0.00 0.34 -0.22 -0.27 0.02 -0.01 -0.00 -0.09 -0.00 -0.35 0.03 0.02 0.62 0.05 0.00 -0.00 -0.13 -0.01 0.50 0.07 -0.00 -0.22 0.04 -0.01 -0.29 0.05 0.02 0.56 -0.02 0.05 0.00 0.00 -0.09 -0.51 0.02 0.04 -0.05 -0.00 0.02 -0.00 0.00 -0.13 -0.04 -0.00 0.04 0.46 -0.02 0.06 -0.42 0.02 0.06 -0.37 0.02 -0.04 -0.22 -0.00 -0.00 -0.38 0.02 0.03 -0.37 -0.04 0.00 0.22 0.00 0.00 0.39 0.05 -0.00 0.39 -0.02 0.04 0.40 -0.02 -0.04 0.15 0.28 0.13 -0.00 0.13 0.02 0.28 0.23 -0.12 -0.43 0.04 0.05 0.00 -0.21 -0.02 0.47 -0.05 -0.05 -0.17 -0.27 -0.12 -0.30 -0.22 0.10 -0.41 0.09 0.08 -0.00 -0.02 0.13 0.34 -0.16 0.13 0.07 0.01 0.32 0.00 0.02 -0.21 -0.08 -0.01 -0.31 0.44 -0.08 -0.09 -0.36 0.15 -0.14 0.01 0.31 -0.16 0.00 0.04 -0.27 -0.01 -0.45 0.01 -0.00 0.08 0.58 0.00 0.02 -0.13 0.01 0.06 0.33 -0.06 0.19 -0.13 0.05 -0.28 -0.02 -0.00 0.45 0.35 -0.00 -0.27 -0.04 -0.00 0.27 -0.41 0.01 -0.29 0.12 -0.00 -0.13 -0.02 -0.06 -0.21 0.07 0.02 0.25 0.21 0.04 0.14 -0.26 0.12 0.17 -0.14 0.00 0.03 -0.21 -0.09 -0.24 -0.04 -0.03 0.05 0.27 0.00 -0.05 0.33 0.03 -0.11 -0.41 -0.15 -0.33 0.33 0.12 0.43 0.15 -0.04 0.20 0.18 -0.00 -0.21 -0.03 -0.08 0.10 -0.23 0.12 -0.21 0.06 -0.00 0.33 0.05 -0.15 0.45 -0.10 0.05 -0.29 -0.32 0.10 -0.10 0.43 -0.32 0.12 -0.22 0.57 -0.00 0.00 -0.32 0.14 0.21 -0.32 -0.25 0.01 0.28 0.00 -0.00 -0.11 -0.14 0.01 -0.11 0.07 -0.13 -0.11 0.08 0.12 -0.04 0.05 -0.09 0.20 -0.00 0.00 -0.04 0.06 0.09 -0.04 -0.10 0.00 -0.39 0.00 -0.00 0.00 0.51 -0.02 0.00 -0.23 0.45 0.00 -0.27 -0.43 -0.14 -0.24 0.45 0.19 0.00 -0.00 -0.14 -0.27 -0.43 -0.14 0.51 -0.02 0.32 0.00 0.00 -0.06 0.09 -0.00 -0.06 -0.04 0.08 -0.06 -0.05 -0.08 0.00 -0.03 0.05 -0.00 -0.00 -0.08 -0.00 0.03 0.05 0.00 0.00 0.01 0.00 0.05 0.91 0.00 -0.01 -0.05 0.10 0.10 -0.24 -0.10 -0.12 -0.24 -0.00 0.02 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-960.316525 -960.315580 -960.356018 22.000 24.005 85.108 0.000 0.000 0.000 0.889 2.981 40.906 0.889 2.981 28.249 20.222 18.044 15.953 1 0.596 1.975 4.604 2 0.634 1.851 2.210 3 0.634 1.851 2.207 4 0.697 1.660 1.376 5 0.722 1.589 1.197 6 0.723 1.588 1.194 7 0.861 1.238 0.644 8 0.861 1.236 0.643 9 0.932 1.084 0.494 10 0.932 1.083 0.493 0.109583e+03 2.039742 4.696679 0.818086e+15 14.912799 34.337988 0.460640e-11 -11.336639 -26.103575 1 0.371005e+01 0.569380 1.311046 2 0.104233e+01 0.018004 0.041456 3 0.104105e+01 0.017473 0.040232 4 0.615991e+00 -0.210425 -0.484522 5 0.539680e+00 -0.267863 -0.616778 6 0.538755e+00 -0.268608 -0.618494 7 0.323469e+00 -0.490167 -1.128652 8 0.322921e+00 -0.490904 -1.130349 9 0.265885e+00 -0.575306 -1.324690 10 0.265615e+00 -0.575747 -1.325707 0.343889e+02 1.536418 3.537734 1 0.424359e+01 0.627734 1.445410 2 0.165605e+01 0.219073 0.504434 3 0.165490e+01 0.218771 0.503740 4 0.129338e+01 0.111725 0.257256 5 0.123570e+01 0.091913 0.211638 6 0.123502e+01 0.091675 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