Gaussian 16 GINC-EXP-2-37 SEFOFDAU [6+4] or [2+4} they proposed ts guess ES64L-G16RevC.01 26-Sep-2022 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 16 16 32 32 161 (5D, 7F) def2SVP 42 42 C1[X(C7H7O2)] C1[X(C7H7O2)] RM062X def2SVP FOpt # opt freq m062x scrf=(smd,solvent=water) def2svp 116.07369999999999 1 1 AuxInfo=1/0/N:1,2,6,3,5,4,12,13,14/E:(2,3)(4,5)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3/rA:16C3C3C3C3C3C3HHHHHC3OOHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s3;s5;s6;s4;s12;s12;s14;s13;/rC:;;;;;;;;;;;;;;;; g16 Output=26_protonated.log nprocshared=12 mem=20GB # opt freq m062x scrf=(smd,solvent=water) def2svp 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=32201,71=1,72=1,74=-55/1,2,3 4//1 5/5=2,38=5,53=1/2 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=32205,71=1,72=1,74=-55/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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 [6+4] or [2+4} they proposed ts guess Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 2 2 3 3 4 4 5 5 6 12 12 13 14 2 6 7 3 8 4 9 5 12 6 10 11 13 14 16 15 1.3952 1.3948 1.0996 1.3947 1.0997 1.3954 1.0997 1.3948 1.54 1.3951 1.0998 1.0996 1.2584 1.43 0.96 0.96 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 13 12 12 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 13 14 6 7 7 3 8 8 4 9 9 5 12 12 6 10 10 5 11 11 13 14 14 16 15 119.9985 119.9972 120.0043 120.0086 119.9808 120.0106 119.9942 120.0128 119.993 119.994 119.9811 120.0249 120.0047 120.0113 119.984 120.0 120.008 119.992 120.2269 119.8865 119.8865 120.0 109.5 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 2 2 7 7 1 1 8 8 2 2 9 9 3 3 12 12 3 3 5 5 4 4 10 10 4 14 4 13 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 12 12 12 12 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 12 12 12 12 6 6 6 6 13 13 14 14 3 8 3 8 5 11 5 11 4 9 4 9 5 12 5 12 6 10 6 10 13 14 13 14 1 11 1 11 16 16 15 15 0.0323 179.9532 -179.9729 -0.052 0.0149 179.9892 -179.9798 -0.0056 -0.0568 179.9619 -179.9777 0.041 0.0341 -179.9964 -179.9846 -0.0151 0.0131 -179.9995 -179.9563 0.0311 90.1322 -89.8678 -89.8984 90.1016 -0.0376 179.9881 179.975 0.0007 -116.5642 63.4358 -179.9323 0.0677 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 170 A 161 A 274 170 409.3022575776 16 1.00e+00 60 F Berny optimization. local minimum Step number 15 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00561 0.00984 0.01570 0.01932 0.02074 0.02150 0.02155 0.02156 0.02180 0.02210 0.02285 0.02322 0.05253 0.14668 0.15974 0.15997 0.16009 0.16014 0.16038 0.18810 0.21938 0.22090 0.23605 0.24683 0.27319 0.28203 0.33698 0.33723 0.33726 0.33736 0.33815 0.40261 0.42290 0.43665 0.46031 0.46489 0.46671 0.46887 0.53403 0.55508 0.59630 0.82161 -1.39909278e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 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 2.64049 2.64048 2.06200 2.62500 2.05986 2.65233 2.05997 2.65234 2.74982 2.62500 2.05997 2.05986 2.41405 2.41405 1.84942 1.84940 2.10783 2.08768 2.08768 2.09298 2.09782 2.09239 2.07959 2.10687 2.09669 2.11336 2.08499 2.08484 2.07961 2.09667 2.10687 2.09296 2.09783 2.09240 2.06608 2.06603 2.15107 2.01533 2.01541 -0.00482 3.13688 3.13675 -0.00474 -0.00478 3.13684 3.13684 -0.00473 0.00941 3.14138 -3.13229 -0.00033 -0.00468 3.13725 -3.13670 0.00523 -0.00479 -3.13660 3.13646 0.00466 0.13204 -3.00971 -3.00922 0.13222 0.00945 -3.13217 3.14119 -0.00043 -3.13639 0.00536 -3.13482 0.00661 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 0.00001 -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 -0.00001 -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 -0.00000 -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 -0.00001 -0.00000 -0.00003 0.00005 -0.00001 0.00004 0.00001 0.00006 0.00003 -0.00004 0.00023 -0.00009 0.00006 0.00002 -0.00043 0.00014 0.00001 0.00007 -0.00011 0.00005 0.00006 -0.00004 -0.00003 0.00007 0.00014 -0.00007 -0.00008 -0.00016 0.00018 -0.00003 0.00004 0.00005 -0.00009 0.00012 0.00008 -0.00021 0.00005 -0.00011 0.00006 -0.00034 -0.00010 -0.00065 -0.00052 -0.00067 -0.00054 0.00067 0.00081 0.00069 0.00083 -0.00014 -0.00057 -0.00026 -0.00070 0.00091 0.00260 0.00134 0.00302 -0.00089 -0.00103 -0.00257 -0.00272 -0.00481 -0.00549 -0.00316 -0.00383 0.00010 -0.00005 0.00024 0.00010 -0.00331 -0.00260 -0.00024 -0.00095 0.00003 -0.00005 0.00000 -0.00004 -0.00001 -0.00006 -0.00003 0.00005 -0.00023 0.00008 -0.00006 -0.00002 0.00043 -0.00014 -0.00001 -0.00005 0.00010 -0.00004 -0.00006 0.00004 0.00003 -0.00007 -0.00013 0.00007 0.00007 0.00015 -0.00023 0.00009 -0.00004 -0.00005 0.00008 -0.00011 -0.00009 0.00020 -0.00005 0.00014 -0.00009 0.00034 0.00005 0.00067 0.00052 0.00071 0.00055 -0.00065 -0.00079 -0.00069 -0.00083 0.00012 0.00048 0.00027 0.00064 -0.00094 -0.00278 -0.00131 -0.00314 0.00097 0.00099 0.00280 0.00283 0.00486 0.00561 0.00306 0.00380 -0.00017 -0.00003 -0.00020 -0.00005 0.00385 0.00306 -0.00029 0.00050 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00005 0.00006 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00003 -0.00003 0.00000 -0.00005 0.00002 -0.00000 0.00004 0.00001 0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00008 0.00001 -0.00006 -0.00003 -0.00018 0.00003 -0.00012 0.00008 -0.00004 0.00023 0.00011 0.00005 0.00012 -0.00010 -0.00003 -0.00007 -0.00007 0.00004 0.00004 0.00054 0.00046 -0.00053 -0.00045 2.64049 2.64048 2.06200 2.62500 2.05986 2.65234 2.05997 2.65235 2.74983 2.62499 2.05997 2.05986 2.41406 2.41406 1.84942 1.84941 2.10782 2.08768 2.08768 2.09297 2.09782 2.09240 2.07960 2.10686 2.09668 2.11334 2.08494 2.08490 2.07961 2.09668 2.10686 2.09297 2.09783 2.09239 2.06608 2.06606 2.15104 2.01533 2.01535 -0.00480 3.13688 3.13679 -0.00472 -0.00476 3.13687 3.13685 -0.00472 0.00940 3.14129 -3.13228 -0.00038 -0.00471 3.13707 -3.13667 0.00511 -0.00471 -3.13663 3.13669 0.00477 0.13209 -3.00959 -3.00932 0.13219 0.00937 -3.13225 3.14124 -0.00039 -3.13585 0.00583 -3.13535 0.00616 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.000700 0.000194 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.962942e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 2 2 3 3 4 4 5 5 6 12 12 13 14 2 6 7 3 8 4 9 5 12 6 10 11 13 14 16 15 1.3973 1.3973 1.0912 1.3891 1.09 1.4036 1.0901 1.4036 1.4551 1.3891 1.0901 1.09 1.2775 1.2775 0.9787 0.9787 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 13 12 12 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 13 14 6 7 7 3 8 8 4 9 9 5 12 12 6 10 10 5 11 11 13 14 14 16 15 120.7697 119.6151 119.6152 119.9187 120.196 119.8853 119.1516 120.7145 120.1316 121.0865 119.461 119.4525 119.1526 120.1304 120.7145 119.9176 120.197 119.8855 118.3778 118.3751 123.2471 115.4699 115.4743 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 2 2 7 7 1 1 8 8 2 2 9 9 3 3 12 12 3 3 5 5 4 4 10 10 4 14 4 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 12 12 12 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 12 12 12 12 6 6 6 6 13 13 14 3 8 3 8 5 11 5 11 4 9 4 9 5 12 5 12 6 10 6 10 13 14 13 14 1 11 1 11 16 16 15 -0.2763 179.7301 179.7223 -0.2713 -0.2738 179.7278 179.7277 -0.2708 0.5394 179.9876 -179.467 -0.0188 -0.2681 179.7512 -179.7197 0.2997 -0.2745 -179.7137 179.7062 0.267 7.5653 -172.4435 -172.4157 7.5755 0.5412 -179.4603 179.9771 -0.0245 -179.7019 0.3073 -179.6122 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 116.07369999999999 AuxInfo=1/0/N:1,2,6,3,5,4,12,13,14/E:(2,3)(4,5)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3/rA:16C3C3C3C3C3C3HHHHHC3OOHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s3;s5;s6;s4;s12;s12;s14;s13;/rC:;;;;;;;;;;;;;;;; 0.000000 1.395160 0.000000 2.416205 1.394712 0.000000 2.790065 2.416260 1.395427 0.000000 2.416183 2.789946 2.416356 1.394825 0.000000 1.394829 2.416183 2.790080 2.416236 1.395138 0.000000 1.099610 2.165553 3.412986 3.889675 3.413102 2.165331 0.000000 2.165414 1.099655 2.165330 3.413316 3.889601 3.412938 2.494427 0.000000 3.413229 2.165375 1.099680 2.165806 3.413209 3.889760 4.320860 2.494768 0.000000 3.413055 3.889707 3.413506 2.165528 1.099761 2.165516 4.320781 4.989362 4.321228 0.000000 2.165365 3.413128 3.889684 3.412999 2.165471 1.099604 2.494641 4.320704 4.989364 2.494420 0.000000 4.330065 3.827971 2.542941 1.540000 2.542987 3.828376 5.429675 4.707347 2.741390 2.742076 4.707530 0.000000 5.081497 4.565599 3.300139 2.430306 3.298668 4.565148 6.160163 5.390049 3.353596 3.351516 5.388745 1.258400 0.000000 5.192542 4.676270 3.419490 2.571214 3.421441 4.677805 6.265818 5.490937 3.457250 3.461380 5.493063 1.430000 2.328477 0.000000 6.080991 5.528865 4.214240 3.370102 4.215147 5.529751 7.166116 6.316047 4.121042 4.123375 6.317134 1.970533 2.384769 0.960000 0.000000 5.729302 5.026566 3.707149 3.125660 4.162378 5.371690 6.796198 5.716470 3.473334 4.298192 6.252013 1.926976 0.960000 2.704365 2.537456 0.000000 C7H7O2(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.07369999999999 AuxInfo=1/0/N:1,2,6,3,5,4,12,13,14/E:(2,3)(4,5)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3/rA:16C3C3C3C3C3C3HHHHHC3OOHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s3;s5;s6;s4;s12;s12;s14;s13;/rC:;;;;;;;;;;;;;;;; 3.7257847 1.0374160 0.9528674 -19.75126 -19.74218 -10.81491 -10.61236 -10.58671 -10.58529 -10.57402 -10.57342 -10.57283 -1.30332 -1.19645 -0.98084 -0.88965 -0.85176 -0.81511 -0.73924 -0.70211 -0.69765 -0.63757 -0.61381 -0.58566 -0.54550 -0.53609 -0.51459 -0.50025 -0.48854 -0.47514 -0.46054 -0.42497 -0.41843 -0.33556 -0.32718 -0.07963 -0.00447 0.00884 0.07251 0.11140 0.12917 0.14696 0.15607 0.17561 0.18687 0.19399 0.20756 0.26616 0.29393 0.32058 0.33000 0.33847 0.35003 0.37534 0.42387 0.42944 0.44840 0.45699 0.48328 0.49496 0.51083 0.52481 0.52639 0.55099 0.56859 0.59618 0.61620 0.62126 0.63061 0.64544 0.65269 0.67862 0.68724 0.68817 0.70257 0.71687 0.72888 0.75898 0.77841 0.78572 0.78708 0.84816 0.85356 0.88904 0.95144 0.96317 1.00952 1.01637 1.04280 1.06136 1.11086 1.16799 1.19245 1.22895 1.27937 1.29317 1.29371 1.29959 1.31444 1.35129 1.40243 1.44880 1.45924 1.49887 1.54391 1.56345 1.64043 1.68595 1.69941 1.71936 1.73911 1.74364 1.76037 1.77936 1.78276 1.78969 1.80620 1.81880 1.83449 1.84978 1.88296 1.94515 1.96841 1.97380 1.99604 1.99685 2.00670 2.11646 2.11853 2.13393 2.15873 2.17229 2.26245 2.26481 2.30208 2.30571 2.31587 2.32594 2.35419 2.38321 2.44314 2.54604 2.60936 2.62565 2.64303 2.72293 2.72608 2.78329 2.81804 2.85724 2.86829 2.89149 2.94204 2.98434 3.00207 3.03756 3.11125 3.13635 3.20812 3.36212 3.52174 3.60430 3.68946 3.72889 1-A. -8.8763 1.7277 -1.6308 9.1888 -7.0722 -40.0632 -52.6273 -4.9742 3.7083 -2.1738 26.1820 -6.8090 -19.3731 -4.9742 3.7083 -2.1738 -112.6413 2.0491 -6.2282 -6.1719 14.7487 -5.7986 -23.6327 3.9011 -2.7337 8.2654 -588.5792 -250.6530 -142.9504 -42.9956 6.2853 -5.7055 -1.2895 15.0509 -7.3423 -190.5235 -180.5926 -76.8159 -22.7386 7.6488 -11.1839 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.07369999999999 AuxInfo=1/0/N:1,2,6,3,5,4,12,13,14/E:(2,3)(4,5)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3/rA:16C3C3C3C3C3C3HHHHHC3OOHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s3;s5;s6;s4;s12;s12;s14;s13;/rC:;;;;;;;;;;;;;;;; 0.000000 1.397286 0.000000 2.412086 1.389090 0.000000 2.769779 2.408107 1.403554 0.000000 2.412069 2.804938 2.444228 1.403558 0.000000 1.397281 2.429496 2.804963 2.408124 1.389091 0.000000 1.091166 2.156374 3.398100 3.860944 3.398088 2.156369 0.000000 2.161639 1.090032 2.150962 3.399343 3.894925 3.415949 2.484764 0.000000 3.405776 2.159788 1.090090 2.166643 3.429021 3.894988 4.304934 2.489002 0.000000 3.405762 3.894961 3.429010 2.166632 1.090088 2.159789 4.304927 4.984969 4.324425 0.000000 2.161643 3.415955 3.894949 3.399357 2.150965 1.090031 2.484774 4.313892 4.984994 2.489006 0.000000 4.224920 3.737376 2.469090 1.455142 2.468985 3.737316 5.316086 4.617349 2.686092 2.685898 4.617251 0.000000 4.961095 4.145720 2.758696 2.348690 3.613324 4.753576 6.028959 4.807065 2.442462 3.949360 5.719286 1.277462 0.000000 4.961004 4.753582 3.613395 2.348656 2.758477 4.145535 6.028865 5.719346 3.949555 2.442088 4.806813 1.277462 2.247934 0.000000 5.907922 5.605509 4.377861 3.223953 3.735503 5.122958 6.983708 6.520499 4.531977 3.364588 5.772932 1.914450 2.405879 0.978659 0.000000 5.907993 5.123208 3.735799 3.223959 4.377665 5.605398 6.983787 5.773312 3.365141 4.531574 6.520286 1.914412 0.978669 2.405808 2.148799 0.000000 C7H7O2(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.07369999999999 AuxInfo=1/0/N:1,2,6,3,5,4,12,13,14/E:(2,3)(4,5)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3/rA:16C3C3C3C3C3C3HHHHHC3OOHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s3;s5;s6;s4;s12;s12;s14;s13;/rC:;;;;;;;;;;;;;;;; 3.8055394 1.2215600 0.9265073 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 6 6 6 6 6 6 1 1 1 1 1 6 8 8 1 1 -0.002508538 -0.004349946 0.000062156 0.000825636 -0.002435286 -0.000210559 0.017277946 -0.000297817 -0.000691376 0.005060953 0.026757186 0.009443196 -0.009485946 0.011337222 0.000999856 -0.003160500 0.000015872 -0.000897436 0.003005167 0.005160366 0.000101511 -0.001995921 0.006365929 -0.000003597 -0.005618198 0.000069023 0.000232202 0.003138009 -0.004989804 0.000359207 0.006443596 0.001203835 -0.000060858 0.017826968 0.022346787 0.092075319 -0.023432534 -0.019030650 -0.000001299 -0.042035437 -0.076695410 -0.095208708 0.010273071 0.017548964 -0.005649617 0.024385728 0.016993729 -0.000549996 0.095208708 0.024929480 8 -420.768467844 PT1900S 2022-09-26T22:42:07.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C C C C C C H H H H H C O O H H -0.015278 -0.040297 0.020697 -0.119993 0.019770 -0.040176 0.071254 0.073573 0.076816 0.076662 0.072678 0.478559 -0.095065 -0.197733 0.283682 0.334848 1.00000 -19.74268 -19.74254 -10.77440 -10.59755 -10.58699 -10.58695 -10.58055 -10.57284 -10.57282 -1.31218 -1.22176 -0.98379 -0.89819 -0.85677 -0.80423 -0.75891 -0.70496 -0.69255 -0.64813 -0.61057 -0.58859 -0.55553 -0.53993 -0.51894 -0.50532 -0.49634 -0.48036 -0.46195 -0.43225 -0.42124 -0.33903 -0.32998 -0.06237 0.00913 0.06014 0.07278 0.11439 0.13414 0.14814 0.16234 0.19521 0.19805 0.20206 0.23992 0.29412 0.30090 0.30833 0.31589 0.34672 0.36576 0.38141 0.42962 0.44417 0.46861 0.47171 0.48836 0.49641 0.51671 0.51924 0.52874 0.55283 0.56925 0.59385 0.61320 0.61853 0.63728 0.65574 0.67350 0.68624 0.69962 0.71885 0.72830 0.73116 0.74787 0.76077 0.77954 0.79866 0.80334 0.82373 0.88001 0.88205 0.95291 0.97450 0.98766 1.04686 1.06617 1.13082 1.16602 1.23567 1.26183 1.27141 1.28160 1.29636 1.31134 1.31705 1.33917 1.35950 1.37255 1.38598 1.44860 1.47787 1.51008 1.53857 1.67629 1.68116 1.70030 1.70234 1.74921 1.76256 1.77771 1.78625 1.78648 1.79472 1.81186 1.83489 1.84828 1.94416 1.94823 1.96725 1.98044 2.00079 2.00321 2.01437 2.06665 2.10635 2.13357 2.14159 2.16030 2.16393 2.26565 2.26942 2.30178 2.30466 2.32194 2.33451 2.36590 2.42988 2.48903 2.55256 2.62043 2.62446 2.63880 2.74238 2.74814 2.79674 2.81349 2.86418 2.88082 2.88119 2.95806 3.02319 3.03419 3.14979 3.16622 3.21374 3.24114 3.38492 3.53119 3.62947 3.78869 3.85021 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C C C C C C H H H H H C O O H H 0.006215 -0.032474 0.025115 -0.127302 0.025101 -0.032466 0.071952 0.067169 0.071285 0.071290 0.067168 0.382717 -0.106434 -0.106438 0.308550 0.308553 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.9613 -0.0006 -0.0040 8.9613 -1.8535 -41.3690 -53.1381 0.0023 0.0109 0.5388 30.2667 -9.2488 -21.0179 0.0023 0.0109 0.5388 -130.6282 -0.0025 -0.0043 -7.3109 -0.0067 -0.0517 -15.1105 0.0007 -0.0057 1.0674 -441.0876 -336.8267 -54.1062 0.0223 0.1329 0.0099 1.8957 0.0099 -1.2881 -175.2852 -187.8752 -78.2951 -1.5341 0.0143 -0.0030 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -420.7684678 4.941E-9 3.766E-5 0.8803447,14.3430024,-15.2233472,13.2759806,-1.8361672,0.573574 C01 [X(C7H7O2)] 1.8471371 3.0026931 -0.045038 -0.000000719 -0.000003214 0.000000720 -0.000009253 0.000006259 -0.000055495 -0.000012985 0.000005617 -0.000058676 -0.000004436 0.000002901 0.000007417 0.000007167 -0.000012781 0.000051442 0.000015398 -0.000003303 0.000059518 0.000000636 0.000000060 0.000000313 -0.000019858 0.000011213 -0.000100561 -0.000019326 0.000012063 -0.000099867 0.000019443 -0.000011900 0.000102278 0.000019675 -0.000011209 0.000102229 0.000006860 -0.000004244 -0.000005202 -0.000020966 0.000011242 -0.000056117 0.000007688 -0.000010241 0.000043883 0.000024353 -0.000005055 0.000051611 -0.000013677 0.000012591 -0.000043492 116.07369999999999 AuxInfo=1/0/N:1,2,6,3,5,4,12,13,14/E:(2,3)(4,5)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3/rA:16C3C3C3C3C3C3HHHHHC3OOHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s3;s5;s6;s4;s12;s12;s14;s13;/rC:;;;;;;;;;;;;;;;; Gaussian 16 GINC-EXP-2-37 SEFOFDAU [6+4] or [2+4} they proposed ts guess ES64L-G16RevC.01 42 C1[X(C7H7O2)] RM062X def2SVP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.07369999999999 AuxInfo=1/0/N:1,2,6,3,5,4,12,13,14/E:(2,3)(4,5)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3/rA:16C3C3C3C3C3C3HHHHHC3OOHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s3;s5;s6;s4;s12;s12;s14;s13;/rC:;;;;;;;;;;;;;;;; [6+4] or [2+4} they proposed ts guess 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 1 1 1 2 2 3 3 4 4 5 5 6 12 12 13 14 2 6 7 3 8 4 9 5 12 6 10 11 13 14 16 15 1.3973 1.3973 1.0912 1.3891 1.09 1.4036 1.0901 1.4036 1.4551 1.3891 1.0901 1.09 1.2775 1.2775 0.9787 0.9787 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 13 12 12 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 13 14 6 7 7 3 8 8 4 9 9 5 12 12 6 10 10 5 11 11 13 14 14 16 15 120.7697 119.6151 119.6152 119.9187 120.196 119.8853 119.1516 120.7145 120.1316 121.0865 119.461 119.4525 119.1526 120.1304 120.7145 119.9176 120.197 119.8855 118.3778 118.3751 123.2471 115.4699 115.4743 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 7 7 2 2 7 7 1 1 8 8 2 2 9 9 3 3 12 12 3 3 5 5 4 4 10 10 4 14 4 13 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 12 12 12 12 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 12 12 12 12 6 6 6 6 13 13 14 14 3 8 3 8 5 11 5 11 4 9 4 9 5 12 5 12 6 10 6 10 13 14 13 14 1 11 1 11 16 16 15 15 -0.2763 179.7301 179.7223 -0.2713 -0.2738 179.7278 179.7277 -0.2708 0.5394 179.9876 -179.467 -0.0188 -0.2681 179.7512 -179.7197 0.2997 -0.2745 -179.7137 179.7062 0.267 7.5653 -172.4435 -172.4157 7.5755 0.5412 -179.4603 179.9771 -0.0245 -179.7019 0.3073 -179.6122 0.3786 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00490 0.00646 0.01636 0.01772 0.01838 0.02057 0.02182 0.02505 0.02647 0.02886 0.03028 0.03033 0.05033 0.10470 0.11103 0.11540 0.12030 0.12380 0.14514 0.18307 0.18856 0.19587 0.20158 0.21309 0.27948 0.28570 0.33324 0.36834 0.37017 0.37085 0.37156 0.37538 0.40407 0.44566 0.47072 0.48406 0.48986 0.49285 0.49778 0.53695 0.57103 0.72798 Angle between quadratic step and forces= 62.28 degrees. 1 2 0.00030866 0.00000011 0.00000010 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 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 2.64049 2.64048 2.06200 2.62500 2.05986 2.65233 2.05997 2.65234 2.74982 2.62500 2.05997 2.05986 2.41405 2.41405 1.84942 1.84940 2.10783 2.08768 2.08768 2.09298 2.09782 2.09239 2.07959 2.10687 2.09669 2.11336 2.08499 2.08484 2.07961 2.09667 2.10687 2.09296 2.09783 2.09240 2.06608 2.06603 2.15107 2.01533 2.01541 -0.00482 3.13688 3.13675 -0.00474 -0.00478 3.13684 3.13684 -0.00473 0.00941 3.14138 -3.13229 -0.00033 -0.00468 3.13725 -3.13670 0.00523 -0.00479 -3.13660 3.13646 0.00466 0.13204 -3.00971 -3.00922 0.13222 0.00945 -3.13217 3.14119 -0.00043 -3.13639 0.00536 -3.13482 0.00661 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 0.00001 -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 -0.00001 -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 -0.00000 -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 -0.00001 -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 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00002 -0.00000 -0.00001 -0.00001 -0.00006 0.00008 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00003 -0.00002 0.00001 -0.00006 0.00004 -0.00001 0.00006 0.00002 -0.00000 0.00003 -0.00002 0.00001 -0.00002 -0.00010 0.00002 -0.00006 -0.00004 -0.00035 0.00004 -0.00027 0.00007 -0.00005 0.00039 0.00026 0.00000 0.00014 -0.00031 -0.00016 -0.00005 -0.00009 0.00007 0.00004 0.00068 0.00053 -0.00080 -0.00065 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00002 -0.00000 -0.00001 -0.00001 -0.00006 0.00008 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00003 -0.00002 0.00001 -0.00006 0.00004 -0.00001 0.00006 0.00002 -0.00000 0.00003 -0.00002 0.00001 -0.00002 -0.00010 0.00002 -0.00006 -0.00004 -0.00035 0.00004 -0.00027 0.00007 -0.00005 0.00039 0.00026 0.00000 0.00014 -0.00031 -0.00016 -0.00005 -0.00009 0.00007 0.00004 0.00068 0.00053 -0.00080 -0.00065 2.64048 2.64048 2.06200 2.62500 2.05986 2.65234 2.05997 2.65234 2.74983 2.62500 2.05997 2.05986 2.41405 2.41406 1.84942 1.84942 2.10782 2.08768 2.08768 2.09297 2.09782 2.09239 2.07960 2.10686 2.09668 2.11335 2.08492 2.08492 2.07960 2.09668 2.10686 2.09297 2.09782 2.09239 2.06607 2.06606 2.15105 2.01534 2.01535 -0.00479 3.13688 3.13681 -0.00472 -0.00478 3.13688 3.13682 -0.00472 0.00940 3.14128 -3.13227 -0.00039 -0.00472 3.13690 -3.13666 0.00496 -0.00472 -3.13665 3.13685 0.00492 0.13204 -3.00956 -3.00953 0.13205 0.00939 -3.13226 3.14127 -0.00039 -3.13571 0.00589 -3.13563 0.00596 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.001121 0.000309 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.294250e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 2 2 3 3 4 4 5 5 6 12 12 13 14 2 6 7 3 8 4 9 5 12 6 10 11 13 14 16 15 1.3973 1.3973 1.0912 1.3891 1.09 1.4036 1.0901 1.4036 1.4551 1.3891 1.0901 1.09 1.2775 1.2775 0.9787 0.9787 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 13 12 12 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 13 14 6 7 7 3 8 8 4 9 9 5 12 12 6 10 10 5 11 11 13 14 14 16 15 120.7697 119.6151 119.6152 119.9187 120.196 119.8853 119.1516 120.7145 120.1316 121.0865 119.461 119.4525 119.1526 120.1304 120.7145 119.9176 120.197 119.8855 118.3778 118.3751 123.2471 115.4699 115.4743 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 2 2 7 7 1 1 8 8 2 2 9 9 3 3 12 12 3 3 5 5 4 4 10 10 4 14 4 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 12 12 12 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 12 12 12 12 6 6 6 6 13 13 14 3 8 3 8 5 11 5 11 4 9 4 9 5 12 5 12 6 10 6 10 13 14 13 14 1 11 1 11 16 16 15 -0.2763 179.7301 179.7223 -0.2713 -0.2738 179.7278 179.7277 -0.2708 0.5394 179.9876 -179.467 -0.0188 -0.2681 179.7512 -179.7197 0.2997 -0.2745 -179.7137 179.7062 0.267 7.5653 -172.4435 -172.4157 7.5755 0.5412 -179.4603 179.9771 -0.0245 -179.7019 0.3073 -179.6122 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 170 A 161 A 161 274 170 32 32 419.0578535583 16 16 16 1.00e+00 60 F 0.000000 1.397286 0.000000 2.412086 1.389090 0.000000 2.769779 2.408107 1.403554 0.000000 2.412069 2.804938 2.444228 1.403558 0.000000 1.397281 2.429496 2.804963 2.408124 1.389091 0.000000 1.091166 2.156374 3.398100 3.860944 3.398088 2.156369 0.000000 2.161639 1.090032 2.150962 3.399343 3.894925 3.415949 2.484764 0.000000 3.405776 2.159788 1.090090 2.166643 3.429021 3.894988 4.304934 2.489002 0.000000 3.405762 3.894961 3.429010 2.166632 1.090088 2.159789 4.304927 4.984969 4.324425 0.000000 2.161643 3.415955 3.894949 3.399357 2.150965 1.090031 2.484774 4.313892 4.984994 2.489006 0.000000 4.224920 3.737376 2.469090 1.455142 2.468985 3.737316 5.316086 4.617349 2.686092 2.685898 4.617251 0.000000 4.961095 4.145720 2.758696 2.348690 3.613324 4.753576 6.028959 4.807065 2.442462 3.949360 5.719286 1.277462 0.000000 4.961004 4.753582 3.613395 2.348656 2.758477 4.145535 6.028865 5.719346 3.949555 2.442088 4.806813 1.277462 2.247934 0.000000 5.907922 5.605509 4.377861 3.223953 3.735503 5.122958 6.983708 6.520499 4.531977 3.364588 5.772932 1.914450 2.405879 0.978659 0.000000 5.907993 5.123208 3.735799 3.223959 4.377665 5.605398 6.983787 5.773312 3.365141 4.531574 6.520286 1.914412 0.978669 2.405808 2.148799 0.000000 C7H7O2(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.07369999999999 AuxInfo=1/0/N:1,2,6,3,5,4,12,13,14/E:(2,3)(4,5)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3/rA:16C3C3C3C3C3C3HHHHHC3OOHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s3;s5;s6;s4;s12;s12;s14;s13;/rC:;;;;;;;;;;;;;;;; 3.8055394 1.2215600 0.9265073 1 -420.768467844 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=96995377. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 8.09D-15 1.96D-09 XBig12= 8.17D+01 6.70D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 8.09D-15 1.96D-09 XBig12= 6.74D+00 6.35D-01. 48 vectors produced by pass 2 Test12= 8.09D-15 1.96D-09 XBig12= 7.20D-02 5.87D-02. 48 vectors produced by pass 3 Test12= 8.09D-15 1.96D-09 XBig12= 4.76D-04 3.92D-03. 48 vectors produced by pass 4 Test12= 8.09D-15 1.96D-09 XBig12= 1.86D-06 2.08D-04. 48 vectors produced by pass 5 Test12= 8.09D-15 1.96D-09 XBig12= 4.58D-09 1.05D-05. 30 vectors produced by pass 6 Test12= 8.09D-15 1.96D-09 XBig12= 1.46D-11 5.23D-07. 4 vectors produced by pass 7 Test12= 8.09D-15 1.96D-09 XBig12= 3.39D-14 3.13D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 322 with 51 vectors. Isotropic polarizability for W= 0.000000 109.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT667.900S 2022-09-26T22:43:05.000 -19.74268 -19.74254 -10.77440 -10.59755 -10.58699 -10.58695 -10.58055 -10.57284 -10.57282 -1.31218 -1.22176 -0.98379 -0.89819 -0.85677 -0.80423 -0.75891 -0.70496 -0.69255 -0.64813 -0.61057 -0.58859 -0.55553 -0.53993 -0.51894 -0.50532 -0.49634 -0.48036 -0.46195 -0.43225 -0.42124 -0.33903 -0.32998 -0.06237 0.00913 0.06014 0.07278 0.11439 0.13414 0.14814 0.16234 0.19521 0.19805 0.20206 0.23992 0.29412 0.30090 0.30833 0.31589 0.34672 0.36576 0.38141 0.42962 0.44417 0.46861 0.47171 0.48836 0.49641 0.51671 0.51924 0.52874 0.55283 0.56925 0.59385 0.61320 0.61853 0.63728 0.65574 0.67350 0.68624 0.69962 0.71885 0.72830 0.73116 0.74787 0.76077 0.77954 0.79866 0.80334 0.82373 0.88001 0.88205 0.95291 0.97450 0.98766 1.04686 1.06617 1.13082 1.16602 1.23567 1.26183 1.27141 1.28160 1.29636 1.31134 1.31705 1.33917 1.35950 1.37255 1.38598 1.44860 1.47787 1.51008 1.53857 1.67629 1.68116 1.70030 1.70234 1.74921 1.76256 1.77771 1.78625 1.78648 1.79472 1.81186 1.83489 1.84828 1.94416 1.94823 1.96725 1.98044 2.00079 2.00321 2.01437 2.06665 2.10635 2.13357 2.14159 2.16030 2.16393 2.26565 2.26942 2.30178 2.30466 2.32194 2.33451 2.36590 2.42988 2.48903 2.55256 2.62043 2.62446 2.63880 2.74238 2.74814 2.79674 2.81349 2.86418 2.88082 2.88119 2.95806 3.02319 3.03419 3.14979 3.16622 3.21374 3.24114 3.38492 3.53119 3.62947 3.78869 3.85021 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C C C C C C H H H H H C O O H H 0.006215 -0.032474 0.025115 -0.127302 0.025101 -0.032466 0.071952 0.067169 0.071285 0.071290 0.067168 0.382718 -0.106434 -0.106438 0.308550 0.308553 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 12 13 14 C C C C C C C O O 0.078167 0.034695 0.096400 -0.127302 0.096392 0.034702 0.382718 0.202118 0.202112 1.00000 158.833 -0.000 123.985 -0.005 1.455 45.555 132.773 -0.000 114.187 -0.006 0.973 46.340 -60.1268 -0.0003 0.0008 0.0010 36.9040 38.7594 82.5975 119.7594 234.9884 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 81.0572 112.9390 234.6648 392.0909 401.1977 408.1030 500.9817 524.4475 534.5521 621.7242 670.2949 703.3357 739.1219 823.9261 835.9257 878.4176 995.1565 1013.4667 1035.5187 1057.7431 1065.6012 1115.6244 1142.8228 1156.2358 1177.3673 1191.3966 1272.6304 1331.7601 1380.6894 1487.0085 1519.5661 1607.1352 1614.9857 1679.6422 1687.8897 3232.1067 3242.7846 3246.2349 3254.1096 3255.7907 3684.2511 3696.8083 7.2178 3.0706 4.7249 1.9796 7.0304 2.7530 3.2643 1.0592 2.3848 6.3654 4.8123 1.9115 2.3339 4.3213 2.8837 1.2541 1.4138 5.4432 1.3905 2.1211 1.3779 1.3888 1.1038 1.0768 1.1458 3.8264 1.6926 1.3232 7.5492 2.6831 2.2413 3.3269 9.4230 7.2520 6.3871 1.0895 1.0918 1.0953 1.0977 1.1005 1.0677 1.0674 0.0279 0.0231 0.1533 0.1793 0.6667 0.2701 0.4827 0.1716 0.4015 1.4497 1.2739 0.5571 0.7512 1.7284 1.1872 0.5702 0.8250 3.2940 0.8785 1.3982 0.9218 1.0184 0.8494 0.8481 0.9358 3.2000 1.6152 1.3827 8.4790 3.4956 3.0492 5.0628 14.4803 12.0543 10.7212 6.7059 6.7642 6.8007 6.8488 6.8728 8.5388 8.5944 0.1392 62.8020 9.8111 154.2299 2.2426 0.0489 74.7206 10.4360 111.2455 0.3477 45.1664 30.7780 182.5568 19.2581 0.3839 0.5479 1.1039 6.8265 0.7489 9.4376 0.1337 19.9902 398.2925 0.3691 61.5762 27.3105 671.1010 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