Gaussian 16 GINC-C204-26 UVIQOSKI ts-to-10-s optimization ES64L-G16RevC.01 16-Jul-2022 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 15 15 29 29 147 (5D, 7F) def2SVP 39 39 C1[X(C6H7NO)] C1[X(C6H7NO)] UB3PW91 def2SVP FTS #UB3PW91/Def2SVP OPT=(calcfc,TS,NOEIGEN) SCF=tight gfinput Integral(SuperFineGrid) #SCRF=(solvent=o-xylene) POP=None 102.07029999999999 0 1 AuxInfo=1/0/N:6,1,5,2,4,3,12,14,13/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.2/rA:15C3C3C3C3C3C3HHHHHNH2O3H/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s6;s3;s12;s12s13;s14;/rC:;;;;;;;;;;;;;;; g16.exe /opt/cesga/2020/software/Core/g16/c1/l1.exe "/mnt/lustre/scratch/nvme/SLURM/401956/uviqoski.Tjqp8ykoqf/Gau-4021722.inp" -scrdir="/mnt/lustre/scratch/nvme/SLURM/401956/uviqoski.Tjqp8ykoqf/" Mem=211Gb NProcShared=64 Chk=ts-to-10-s.chk #UB3PW91/Def2SVP OPT=(calcfc,TS,NOEIGEN) SCF=tight gfinput Integral(Su 1/5=1,10=4,11=1,18=20,26=6,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=10,25=1,30=1,70=2201,71=2,72=158,74=-6,75=-7,116=2,140=1/1,2,3 4//1 5/5=2,32=2,38=5,53=158/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 7/10=1,25=1/1,2,3,16 1/5=1,10=4,11=1,18=20,26=6/3(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=158,74=-6,75=-7,116=2/1,2,3 4/5=5,16=3,69=1/1 5/5=2,32=2,38=5,53=158/2 7//1,2,3,16 1/5=1,11=1,18=20,26=6/3(-5) 2/9=110/2 99/9=1/99 ts-to-10-s optimization Add virtual bond connecting atoms N12 and H13 Dist= 2.59D+00. Add virtual bond connecting atoms O14 and H13 Dist= 2.48D+00. 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 12 5 9 6 10 11 13 14 14 15 1.395 1.3961 1.0937 1.4033 1.0903 1.4068 1.3986 1.3925 1.0941 1.3981 1.0935 1.0925 1.3691 1.5839 1.3113 0.9671 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 12 13 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 14 14 6 7 7 3 8 8 4 12 12 5 9 9 6 10 10 5 11 11 13 14 15 15 120.9964 119.0634 119.94 119.9568 120.9747 119.0648 119.1555 121.6986 119.0581 120.2187 119.6874 120.0932 120.7184 119.2026 120.078 118.9518 120.5695 120.4781 133.8208 114.8036 104.2384 119.0601 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 4 4 3 3 9 9 4 4 10 10 3 15 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 12 13 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 5 5 5 5 6 6 6 6 14 14 3 8 3 8 5 11 5 11 4 12 4 12 5 9 5 9 13 14 13 14 6 10 6 10 1 11 1 11 15 12 0.0848 179.3745 -179.7463 -0.4566 -0.2868 179.999 179.5428 -0.1714 0.3487 -176.2096 -178.9546 4.4871 -0.5812 179.72 176.0689 -3.6299 -85.8183 -25.4381 97.6201 158.0004 0.3837 -179.9863 -179.9187 -0.2887 0.0517 179.7661 -179.5751 0.1394 116.9343 -87.6703 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 155 A 147 A 249 155 338.6055291284 15 1.00e+00 60 F Berny optimization. saddle point Step number 28 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.02357 0.00429 0.01200 0.01732 0.01782 0.02013 0.02278 0.02490 0.02524 0.02642 0.03015 0.03284 0.03554 0.07871 0.09314 0.10588 0.10980 0.11224 0.11961 0.12215 0.17947 0.18354 0.19018 0.20092 0.20782 0.21851 0.31733 0.35388 0.35874 0.35975 0.36209 0.36402 0.37379 0.42231 0.45446 0.47742 0.48927 0.52376 0.52607 7.750506088e-09 -1.49968866e-07 Linear search 1 2 0.00040549 0.00000012 0.00000013 0.00000001 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 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 2.60979 2.66039 2.06524 2.71140 2.06382 2.70216 2.52225 2.62499 2.06381 2.64252 2.06501 2.06591 2.28878 3.99543 2.22884 1.83075 2.09717 2.09754 2.08829 2.10121 2.11577 2.06542 2.05900 2.18022 2.03960 2.10870 2.04719 2.12599 2.08721 2.10000 2.09521 2.10827 2.08549 2.08935 1.99411 1.87067 1.62084 1.78425 -0.04254 -3.14072 3.11967 0.02150 0.04139 -3.11315 -3.12072 0.00793 -0.02435 3.01359 3.07506 -0.17018 0.09548 -3.10013 -2.95087 0.13670 0.27859 0.77408 -2.96561 -2.47012 -0.09828 3.08499 3.09981 -0.00010 0.02939 -3.09923 3.12942 0.00080 2.43404 -1.27070 0.00002 -0.00002 -0.00000 -0.00004 -0.00000 -0.00002 -0.00013 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00005 -0.00000 -0.00009 -0.00000 -0.00005 -0.00028 -0.00002 0.00000 0.00002 -0.00000 0.00000 -0.00065 -0.00050 0.00052 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00007 0.00008 -0.00000 0.00006 -0.00008 0.00001 -0.00004 0.00002 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00004 0.00036 0.00019 -0.00016 0.00005 -0.00023 -0.00002 0.00031 0.00005 0.00038 0.00013 -0.00024 -0.00043 -0.00045 -0.00064 0.00051 0.00025 0.00068 0.00042 0.00041 0.00078 0.00023 0.00059 -0.00037 -0.00028 -0.00010 -0.00001 -0.00004 0.00021 -0.00013 0.00013 0.00050 -0.00047 0.00005 -0.00005 -0.00000 -0.00009 -0.00000 -0.00005 -0.00028 -0.00002 0.00000 0.00002 -0.00000 0.00000 -0.00065 -0.00050 0.00052 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00007 0.00008 -0.00000 0.00006 -0.00008 0.00001 -0.00004 0.00002 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00004 0.00036 0.00019 -0.00016 0.00005 -0.00023 -0.00002 0.00031 0.00005 0.00038 0.00013 -0.00024 -0.00043 -0.00045 -0.00064 0.00051 0.00025 0.00068 0.00042 0.00041 0.00078 0.00023 0.00059 -0.00037 -0.00028 -0.00010 -0.00001 -0.00004 0.00021 -0.00013 0.00013 0.00050 -0.00047 2.60984 2.66035 2.06524 2.71131 2.06382 2.70211 2.52196 2.62497 2.06382 2.64254 2.06501 2.06591 2.28813 3.99493 2.22937 1.83075 2.09717 2.09754 2.08830 2.10120 2.11569 2.06550 2.05900 2.18029 2.03952 2.10871 2.04715 2.12600 2.08719 2.10002 2.09522 2.10824 2.08550 2.08937 1.99411 1.87071 1.62119 1.78444 -0.04270 -3.14067 3.11944 0.02148 0.04169 -3.11309 -3.12034 0.00806 -0.02459 3.01316 3.07461 -0.17082 0.09599 -3.09989 -2.95019 0.13712 0.27900 0.77486 -2.96538 -2.46952 -0.09865 3.08471 3.09971 -0.00011 0.02935 -3.09902 3.12929 0.00092 2.43454 -1.27117 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000134 0.000019 0.001228 0.000406 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.110952e-08 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 12 5 9 6 10 11 13 14 14 15 1.381 1.4078 1.0929 1.4348 1.0921 1.4299 1.3347 1.3891 1.0921 1.3984 1.0928 1.0932 1.2112 2.1143 1.1795 0.9688 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 12 13 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 14 14 6 7 7 3 8 8 4 12 12 5 9 9 6 10 10 5 11 11 13 14 15 15 120.1588 120.1803 119.6504 120.3903 121.2245 118.34 117.9721 124.9177 116.8603 120.8195 117.2954 121.81 119.5885 120.3214 120.0469 120.7948 119.4899 119.7112 114.2539 107.1813 92.867 102.2301 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 4 4 3 3 9 9 4 4 10 10 3 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 12 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 5 5 5 5 6 6 6 6 14 3 8 3 8 5 11 5 11 4 12 4 12 5 9 5 9 13 14 13 14 6 10 6 10 1 11 1 11 15 -2.4375 -179.9498 178.7441 1.2319 2.3714 -178.3702 -178.804 0.4545 -1.3951 172.6662 176.1878 -9.7509 5.4707 -177.6246 -169.0724 7.8323 15.962 44.3518 -169.9169 -141.5272 -5.6312 176.7572 177.6058 -0.0058 1.6841 -177.5727 179.3025 0.0456 139.4601 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 102.07029999999999 AuxInfo=1/0/N:6,1,5,2,4,3,12,14,13/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.2/rA:15C3C3C3C3C3C3HHHHHNH2O3H/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s6;s3;s12;s12s13;s14;/rC:;;;;;;;;;;;;;;; 0.000000 1.395018 0.000000 2.422874 1.403281 0.000000 2.785346 2.423216 1.406840 0.000000 2.406984 2.791458 2.426979 1.392502 0.000000 1.396121 2.429240 2.814787 2.425431 1.398098 0.000000 1.093682 2.150469 3.408497 3.878983 3.401687 2.160888 0.000000 2.168050 1.090308 2.155115 3.408032 3.881678 3.420504 2.487542 0.000000 3.879427 3.415271 2.168144 1.094083 2.159602 3.415644 4.973061 4.311025 0.000000 3.402140 3.884937 3.412953 2.149590 1.093524 2.164008 4.311225 4.975112 2.474631 0.000000 2.166574 3.419655 3.907255 3.415858 2.167387 1.092469 2.497593 4.324751 4.317629 2.500265 0.000000 3.712522 2.446980 1.398578 2.417955 3.693894 4.211569 4.593232 2.679632 2.642914 4.565186 5.303869 0.000000 4.726266 3.426333 2.545993 3.462691 4.753181 5.283831 5.528936 3.412300 3.490356 5.569041 6.364447 1.369100 0.000000 4.252628 2.869585 2.514629 3.794821 4.920732 5.118978 4.868159 2.482766 4.148903 5.887693 6.179481 1.583900 1.311288 0.000000 4.708820 3.325273 3.060945 4.354991 5.479292 5.637959 5.253611 2.799286 4.687374 6.453409 6.689818 2.048785 1.971470 0.967095 0.000000 C6H7NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 102.07029999999999 AuxInfo=1/0/N:6,1,5,2,4,3,12,14,13/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.2/rA:15C3C3C3C3C3C3HHHHHNH2O3H/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s6;s3;s12;s12s13;s14;/rC:;;;;;;;;;;;;;;; 4.9848138 1.4533803 1.1385232 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 102.07029999999999 AuxInfo=1/0/N:6,1,5,2,4,3,12,14,13/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,9.2/rA:15C3C3C3C3C3C3HHHHHN2H2OH/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s6;s3;s12;s13;s14;/rC:;;;;;;;;;;;;;;; 0.000000 1.381039 0.000000 2.443524 1.434810 0.000000 2.805225 2.455194 1.429919 0.000000 2.439900 2.818006 2.451430 1.389085 0.000000 1.407818 2.417188 2.814735 2.408984 1.398361 0.000000 1.092876 2.149226 3.437771 3.897561 3.424198 2.167628 0.000000 2.159573 1.092126 2.176954 3.438938 3.909830 3.416692 2.496708 0.000000 3.896531 3.432875 2.160943 1.092123 2.172919 3.412525 4.988766 4.322657 0.000000 3.428385 3.910641 3.443479 2.157851 1.092754 2.163275 4.322014 5.002540 2.516471 0.000000 2.166194 3.401723 3.907947 3.398362 2.160080 1.093234 2.486650 4.314705 4.318657 2.487353 0.000000 3.687599 2.456116 1.334715 2.356003 3.628126 4.140025 4.594863 2.726078 2.547575 4.503686 5.232205 0.000000 4.048016 2.673312 2.139279 3.429644 4.588241 4.828992 4.754519 2.432071 3.733427 5.549872 5.904292 1.211172 0.000000 4.449830 3.130040 2.814052 4.065690 5.172223 5.320611 5.044376 2.709663 4.374372 6.140088 6.363878 2.114289 1.179454 0.000000 5.225310 3.918362 3.312979 4.378740 5.605180 5.948803 5.902333 3.631804 4.454872 6.485191 7.010740 2.369320 1.677431 0.968789 0.000000 C6H7NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 102.07029999999999 AuxInfo=1/0/N:6,1,5,2,4,3,12,14,13/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,9.2/rA:15C3C3C3C3C3C3HHHHHN2H2OH/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s6;s3;s12;s13;s14;/rC:;;;;;;;;;;;;;;; 4.5243207 1.3722724 1.0951238 -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.5454, EpsInf= 2.2665) Differentiating once with respect to nuclear coordinates. Keep R1 and R2 ints in memory in canonical form, NReq=180977437. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 42 vectors produced by pass 0 Test12= 1.43D-14 2.08D-09 XBig12= 3.20D-01 1.51D-01. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.43D-14 2.08D-09 XBig12= 1.21D-01 5.75D-02. 42 vectors produced by pass 2 Test12= 1.43D-14 2.08D-09 XBig12= 1.39D-03 3.86D-03. 42 vectors produced by pass 3 Test12= 1.43D-14 2.08D-09 XBig12= 4.69D-06 3.28D-04. 42 vectors produced by pass 4 Test12= 1.43D-14 2.08D-09 XBig12= 6.21D-09 8.58D-06. 37 vectors produced by pass 5 Test12= 1.43D-14 2.08D-09 XBig12= 7.06D-12 2.62D-07. 8 vectors produced by pass 6 Test12= 1.43D-14 2.08D-09 XBig12= 6.42D-15 8.65D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 255 with 42 vectors. End of Minotr F.D. properties file 721 does not exist. 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 6 6 6 6 6 6 1 1 1 1 1 7 1 8 1 -0.001389546 0.001259561 -0.000853367 0.005232544 0.002475933 0.001035529 -0.019478774 0.010559826 0.010889064 -0.001178759 -0.006094753 -0.000512488 -0.000542593 0.001739104 -0.001133510 0.000783240 -0.000531502 0.000163482 0.000165244 0.000140178 -0.000108541 -0.000164119 0.000717254 0.000846767 -0.000786453 0.001208882 0.000268003 -0.000213109 -0.000145692 -0.000023719 -0.000008748 0.000098885 0.000219667 -0.042795156 -0.023408657 0.024878033 0.052115044 0.006523824 -0.037974220 0.012136048 0.008034063 0.007904085 -0.003874865 -0.002576906 -0.005598786 0.052115044 0.013517432 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 11 -362.280648444 -0.0000 PT17617.800S 2022-07-16T18:55:47.000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 -362.2806484 0. 0. 0. 1.881E-9 2.799E-5 C01 [X(C6H7N1O1)] 1.3904463 -0.1754013 0.0018325 0.000023171 -0.000017493 -0.000003402 -0.000029364 -0.000036630 0.000028839 -0.000100704 -0.000005432 0.000009571 -0.000022591 0.000014517 -0.000034812 -0.000006383 0.000003571 0.000026534 0.000002968 0.000012680 0.000012926 -0.000001584 0.000000310 -0.000015473 0.000003767 0.000001170 -0.000019636 -0.000001464 0.000000268 -0.000003021 -0.000001290 -0.000001751 0.000007841 -0.000001147 0.000000396 -0.000009845 0.000122438 0.000037501 0.000002919 0.000018937 0.000006707 0.000003947 -0.000002424 -0.000017942 0.000001957 -0.000004331 0.000002127 -0.000008345 102.07029999999999 AuxInfo=1/0/N:6,1,5,2,4,3,12,14,13/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,9.2/rA:15C3C3C3C3C3C3HHHHHN2H2OH/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s6;s3;s12;s13;s14;/rC:;;;;;;;;;;;;;;; Gaussian 16 16-Jul-2022 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 39 C1[X(C6H7NO)] UB3PW91 def2SVP Stability #UB3PW91/Def2SVP Stable=Opt SCF=tight gfinput Integral(SuperFineGrid) #SCRF=(solvent=o-xylene) geom=check guess=read POP=None 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 102.07029999999999 AuxInfo=1/0/N:6,1,5,2,4,3,12,14,13/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,9.2/rA:15C3C3C3C3C3C3HHHHHN2H2OH/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s6;s3;s12;s13;s14;/rC:;;;;;;;;;;;;;;; Mem=211Gb NProcShared=64 Chk=ts-to-10-s.chk #UB3PW91/Def2SVP Stable=Opt SCF=tight gfinput Integral(SuperFineGrid) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=43,7=101,11=2,14=-4,24=10,25=1,30=1,70=2201,72=158,74=-6,75=-7,116=2/1,2,3 4/5=1/1 5/5=2,32=2,38=6,53=158/2 8/6=1,10=90,11=11/1 9/8=-3,42=1,46=1/14 5/5=2,8=3,17=40,32=2,38=6,53=158/8(-2) 99/5=1,9=1/99 ts-to-10-s wfn stability Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "ts-to-10-s.chk" Charge = 0 Multiplicity = 1 def2SVP (5D, 7F) 155 A 147 A 147 249 155 29 29 331.9261664588 15 15 15 1.00e+00 60 F 0.000000 1.381039 0.000000 2.443524 1.434810 0.000000 2.805225 2.455194 1.429919 0.000000 2.439900 2.818006 2.451430 1.389085 0.000000 1.407818 2.417188 2.814735 2.408984 1.398361 0.000000 1.092876 2.149226 3.437771 3.897561 3.424198 2.167628 0.000000 2.159573 1.092126 2.176954 3.438938 3.909830 3.416692 2.496708 0.000000 3.896531 3.432875 2.160943 1.092123 2.172919 3.412525 4.988766 4.322657 0.000000 3.428385 3.910641 3.443479 2.157851 1.092754 2.163275 4.322014 5.002540 2.516471 0.000000 2.166194 3.401723 3.907947 3.398362 2.160080 1.093234 2.486650 4.314705 4.318657 2.487353 0.000000 3.687599 2.456116 1.334715 2.356003 3.628126 4.140025 4.594863 2.726078 2.547575 4.503686 5.232205 0.000000 4.048016 2.673312 2.139279 3.429644 4.588241 4.828992 4.754519 2.432071 3.733427 5.549872 5.904292 1.211172 0.000000 4.449830 3.130040 2.814052 4.065690 5.172223 5.320611 5.044376 2.709663 4.374372 6.140088 6.363878 2.114289 1.179454 0.000000 5.225310 3.918362 3.312979 4.378740 5.605180 5.948803 5.902333 3.631804 4.454872 6.485191 7.010740 2.369320 1.677431 0.968789 0.000000 C6H7NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 102.07029999999999 AuxInfo=1/0/N:6,1,5,2,4,3,12,14,13/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,9.2/rA:15C3C3C3C3C3C3HHHHHN2H2OH/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s6;s3;s12;s13;s14;/rC:;;;;;;;;;;;;;;; 4.5243207 1.3722724 1.0951238 1 -362.280648444 -0.0000 5 -362.286490983 0.6652 0.6652 PT4186.700S 2022-07-16T18:56:58.000 GINC-C204-26 UVIQOSKI 2022-07-16T00:00:00.000 0 ts-to-10-s wfn stability 0 1 Version=ES64L-G16RevC.01 HF=-362.286491 S2=0.665208 S2-1=0. S2A=0.101457 RMSD=7.565e-10 PG=C01 [X(C6H7N1O1)] 0 1.3466468776 1.3434887547 0.1036050721 0 0.0028426763 1.0662663468 0.2604695494 0 -0.4679481323 -0.2885987567 0.2233721559 0 0.4891649144 -1.3250611588 -0.009757409 0 1.846248052 -1.0375039375 -0.0818252568 0 2.2730092697 0.2935792929 -0.0430047709 0 1.6988367046 2.3780274873 0.1119523009 0 -0.7308579983 1.8671088537 0.3748103195 0 0.1132663864 -2.3483482905 -0.0754553157 0 2.5747761306 -1.8422208118 -0.207479508 0 3.3372191898 0.5244222915 -0.1395984683 0 -1.7159909254 -0.6716019841 0.501153358 0 -2.5248995248 0.2298435494 0.5002895066 0 -3.0160146236 0.6824257348 -0.4718660788 0 -3.626500817 -0.0205145219 -0.7396980048 Gaussian 16 GINC-C204-26 UVIQOSKI ts-to-10-sfrequency and population ES64L-G16RevC.01 16-Jul-2022 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 39 C1[X(C6H7NO)] UB3PW91 def2SVP Freq #UB3PW91/Def2SVP Freq=NoRaman SCF=tight gfinput Integral(SuperFineGrid) #SCRF=(solvent=o-xylene) geom=check guess=read POP=None 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 102.07029999999999 AuxInfo=1/0/N:6,1,5,2,4,3,12,14,13/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,9.2/rA:15C3C3C3C3C3C3HHHHHN2H2OH/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s6;s3;s12;s13;s14;/rC:;;;;;;;;;;;;;;; Mem=211Gb NProcShared=64 Chk=ts-to-10-s.chk #UB3PW91/Def2SVP Freq=NoRaman SCF=tight gfinput Integral(SuperFineGrid 1/10=4,29=2,30=1,38=1/1,3 2/12=2,40=1/2 3/5=43,7=101,11=2,14=-4,24=10,25=1,30=1,70=2201,71=2,72=158,74=-6,75=-7,116=2,140=1/1,2,3 4/5=1/1 5/5=2,32=2,38=6,53=158,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 ts-to-10-s frequency and population Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "ts-to-10-s.chk" Charge = 0 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 12 5 9 6 10 11 13 14 14 15 1.381 1.4078 1.0929 1.4348 1.0921 1.4299 1.3347 1.3891 1.0921 1.3984 1.0928 1.0932 1.2112 2.1143 1.1795 0.9688 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 12 13 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 14 14 6 7 7 3 8 8 4 12 12 5 9 9 6 10 10 5 11 11 13 14 15 15 120.1588 120.1803 119.6504 120.3903 121.2245 118.34 117.9721 124.9177 116.8603 120.8195 117.2954 121.81 119.5885 120.3214 120.0469 120.7948 119.4899 119.7112 114.2539 107.1813 92.867 102.2301 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 4 4 3 3 9 9 4 4 10 10 3 15 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 12 13 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 5 5 5 5 6 6 6 6 14 14 3 8 3 8 5 11 5 11 4 12 4 12 5 9 5 9 13 14 13 14 6 10 6 10 1 11 1 11 15 12 -2.4375 -179.9498 178.7441 1.2319 2.3714 -178.3702 -178.804 0.4545 -1.3951 172.6662 176.1878 -9.7509 5.4707 -177.6246 -169.0724 7.8323 15.962 44.3518 -169.9169 -141.5272 -5.6312 176.7572 177.6058 -0.0058 1.6841 -177.5727 179.3025 0.0456 139.4601 -72.8059 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.06236 0.00210 0.00616 0.01313 0.01679 0.01742 0.02217 0.02288 0.02517 0.02526 0.02668 0.02818 0.03160 0.03282 0.06734 0.09178 0.10515 0.10824 0.11122 0.12072 0.12119 0.17358 0.17917 0.18807 0.18866 0.20125 0.29649 0.31714 0.36152 0.36191 0.36341 0.36498 0.36639 0.40342 0.43152 0.45423 0.51676 0.52544 0.53439 Angle between NR and scaled steps= 47.05 degrees. Angle between quadratic step and forces= 22.26 degrees. 1 2 3 4 0.06841828 0.01002508 0.00012783 0.00000085 0.00623232 0.00166236 0.00165081 0.00165081 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 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 2.60979 2.66039 2.06524 2.71140 2.06382 2.70216 2.52225 2.62499 2.06381 2.64252 2.06501 2.06591 2.28878 3.99543 2.22884 1.83075 2.09717 2.09754 2.08829 2.10121 2.11577 2.06542 2.05900 2.18022 2.03960 2.10870 2.04719 2.12599 2.08721 2.10000 2.09521 2.10827 2.08549 2.08935 1.99411 1.87067 1.62084 1.78425 -0.04254 -3.14072 3.11967 0.02150 0.04139 -3.11315 -3.12072 0.00793 -0.02435 3.01359 3.07506 -0.17018 0.09548 -3.10013 -2.95087 0.13670 0.27859 0.77408 -2.96561 -2.47012 -0.09828 3.08499 3.09981 -0.00010 0.02939 -3.09923 3.12942 0.00080 2.43404 -1.27070 0.00073 -0.00051 -0.00005 -0.00048 -0.00006 0.00136 -0.00125 -0.00155 0.00005 0.00197 -0.00004 -0.00005 0.00057 0.01486 -0.00683 0.00035 0.00072 -0.00060 -0.00011 -0.00036 0.00006 0.00032 0.00041 -0.00221 0.00185 -0.00055 0.00079 -0.00021 0.00099 -0.00074 -0.00023 -0.00110 0.00051 0.00059 -0.00012 -0.00070 -0.00080 -0.00476 0.00086 0.00033 0.00046 -0.00007 -0.00040 -0.00036 -0.00001 0.00003 -0.00030 0.00044 0.00021 0.00095 -0.00079 -0.00009 -0.00123 -0.00053 0.00366 -0.00812 0.00432 -0.00746 0.00124 0.00063 0.00047 -0.00014 -0.00060 -0.00064 -0.00001 -0.00004 -0.00176 -0.00060 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00106 -0.00003 0.00637 -0.00140 0.01331 -0.02103 -0.00918 -0.00023 0.00910 0.00004 -0.00063 -0.00318 0.22387 -0.02123 0.00128 0.00490 -0.00481 0.00007 -0.00205 0.00321 -0.00085 0.00027 -0.01361 0.01458 -0.00323 0.00532 -0.00144 0.00707 -0.00445 -0.00219 -0.00472 0.00296 0.00177 -0.00773 -0.01127 -0.00763 -0.04851 0.01809 0.00955 0.00934 0.00080 -0.00901 -0.00855 -0.00036 0.00009 -0.00584 0.00986 0.00256 0.01826 -0.01610 -0.00285 -0.02890 -0.01565 0.00184 -0.13061 0.01663 -0.11582 0.02497 0.01337 0.01090 -0.00069 -0.01222 -0.01269 -0.00072 -0.00118 -0.03085 0.01278 0.00001 -0.00105 -0.00003 0.00637 -0.00140 0.01331 -0.02103 -0.00918 -0.00023 0.00910 0.00004 -0.00063 0.00104 0.21869 -0.01574 0.00128 0.00486 -0.00481 0.00007 -0.00209 0.00322 -0.00085 0.00021 -0.01363 0.01458 -0.00331 0.00531 -0.00144 0.00700 -0.00445 -0.00219 -0.00476 0.00297 0.00179 -0.01315 -0.00523 -0.00660 -0.04989 0.01806 0.00952 0.00931 0.00078 -0.00906 -0.00859 -0.00039 0.00007 -0.00579 0.00980 0.00259 0.01818 -0.01605 -0.00278 -0.02899 -0.01572 0.00499 -0.13376 0.01978 -0.11897 0.02493 0.01333 0.01090 -0.00070 -0.01226 -0.01273 -0.00073 -0.00121 -0.03203 0.01203 2.60980 2.65934 2.06521 2.71777 2.06241 2.71546 2.50121 2.61581 2.06358 2.65162 2.06504 2.06529 2.28982 4.21412 2.21311 1.83202 2.10203 2.09274 2.08836 2.09912 2.11899 2.06457 2.05921 2.16660 2.05418 2.10539 2.05250 2.12455 2.09421 2.09556 2.09302 2.10351 2.08847 2.09114 1.98095 1.86543 1.61424 1.73436 -0.02449 -3.13120 3.12899 0.02228 0.03233 -3.12174 -3.12111 0.00800 -0.03014 3.02340 3.07764 -0.15201 0.07943 -3.10292 -2.97986 0.12098 0.28358 0.64033 -2.94583 -2.58909 -0.07335 3.09833 3.11071 -0.00080 0.01713 -3.11196 3.12868 -0.00041 2.40201 -1.25867 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.014856 0.002661 0.329774 0.075270 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -6.083108e-03 def2SVP (5D, 7F) 155 A 147 A 147 249 155 29 29 331.9261664588 15 15 15 1.00e+00 60 F 0.000000 1.381039 0.000000 2.443524 1.434810 0.000000 2.805225 2.455194 1.429919 0.000000 2.439900 2.818006 2.451430 1.389085 0.000000 1.407818 2.417188 2.814735 2.408984 1.398361 0.000000 1.092876 2.149226 3.437771 3.897561 3.424198 2.167628 0.000000 2.159573 1.092126 2.176954 3.438938 3.909830 3.416692 2.496708 0.000000 3.896531 3.432875 2.160943 1.092123 2.172919 3.412525 4.988766 4.322657 0.000000 3.428385 3.910641 3.443479 2.157851 1.092754 2.163275 4.322014 5.002540 2.516471 0.000000 2.166194 3.401723 3.907947 3.398362 2.160080 1.093234 2.486650 4.314705 4.318657 2.487353 0.000000 3.687599 2.456116 1.334715 2.356003 3.628126 4.140025 4.594863 2.726078 2.547575 4.503686 5.232205 0.000000 4.048016 2.673312 2.139279 3.429644 4.588241 4.828992 4.754519 2.432071 3.733427 5.549872 5.904292 1.211172 0.000000 4.449830 3.130040 2.814052 4.065690 5.172223 5.320611 5.044376 2.709663 4.374372 6.140088 6.363878 2.114289 1.179454 0.000000 5.225310 3.918362 3.312979 4.378740 5.605180 5.948803 5.902333 3.631804 4.454872 6.485191 7.010740 2.369320 1.677431 0.968789 0.000000 C6H7NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 102.07029999999999 AuxInfo=1/0/N:6,1,5,2,4,3,12,14,13/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,9.2/rA:15C3C3C3C3C3C3HHHHHN2H2OH/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s6;s3;s12;s13;s14;/rC:;;;;;;;;;;;;;;; 4.5243207 1.3722724 1.0951238 1 -362.286490983 0.6652 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.5454, EpsInf= 2.2665) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 and R2 ints in memory in canonical form, NReq=180977430. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 1.43D-14 2.08D-09 XBig12= 5.88D+02 1.22D+01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.43D-14 2.08D-09 XBig12= 9.65D+01 1.71D+00. 45 vectors produced by pass 2 Test12= 1.43D-14 2.08D-09 XBig12= 5.72D+00 4.99D-01. 45 vectors produced by pass 3 Test12= 1.43D-14 2.08D-09 XBig12= 5.85D-02 4.16D-02. 45 vectors produced by pass 4 Test12= 1.43D-14 2.08D-09 XBig12= 3.50D-04 2.23D-03. 45 vectors produced by pass 5 Test12= 1.43D-14 2.08D-09 XBig12= 1.51D-06 1.06D-04. 35 vectors produced by pass 6 Test12= 1.43D-14 2.08D-09 XBig12= 4.91D-09 8.60D-06. 9 vectors produced by pass 7 Test12= 1.43D-14 2.08D-09 XBig12= 1.31D-11 3.14D-07. 3 vectors produced by pass 8 Test12= 1.43D-14 2.08D-09 XBig12= 4.39D-14 2.00D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 317 with 48 vectors. Isotropic polarizability for W= 0.000000 104.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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0.000000 0.447619e+08 7.650909 17.616869 0.332843e+06 5.522240 12.715426 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 -362.286491 0.665207 0. 0.101457 2.1E-9 0.003859 0.111629 0.1184599 -362.1680311 -362.1670869 -362.2060083 C01[X(C6H7N1O1)] 1.1537984 -0.1149925 -0.0411955 -0.4001087 0.1914447 0.0207233 0.2423698 0.097916 -0.0174173 0.0357097 -0.0157132 -0.1422723 0.2931549 -0.0462414 -0.04859 0.1610537 -0.0771612 0.0190432 0.1223869 -0.0112394 -0.0485546 -0.52208 -0.1151849 0.0295644 -0.3286115 0.1482499 -0.0141874 0.1221953 0.0507408 0.1007529 0.2643288 0.2437373 -0.0111426 -0.0167993 0.0565816 0.0058393 -0.1995896 -0.051921 -0.0625772 -0.0826695 -0.2835102 -0.0127999 -0.3202084 -0.1456842 0.0128728 0.0302493 0.0166235 -0.1308445 0.0748023 0.0044401 -0.0377139 -0.0831779 0.1763964 0.0117568 -0.0223931 0.0098538 -0.0684614 0.0655641 -0.0363944 0.001289 -0.0628085 -0.0458946 -0.0051727 -0.0103028 0.004611 0.1342794 0.0299834 0.061048 0.0218023 0.0180358 0.0479343 -0.0143669 -0.0000059 0.0010925 0.1231661 0.0680535 -0.0675883 0.0046869 -0.0159643 0.0007531 -0.0180094 -0.0033114 0.0078331 0.1258774 0.0156895 0.0778768 0.0118814 0.0867145 0.0077742 -0.0143846 0.0307898 -0.0075051 0.1333958 -0.0551603 -0.0276325 0.0147553 -0.0319667 0.0822744 -0.0003712 0.007976 0.0057966 0.1284906 0.6934554 -0.2711301 0.1915895 0.0262298 -0.1811681 -0.0586756 0.4599623 -0.1205664 -0.2770854 0.3728268 0.2045456 -0.1329433 -0.1730044 0.1153591 0.0036719 -0.2470102 0.1919979 0.17985 -1.2470394 0.1507544 -0.0657565 0.3673691 -0.4385091 0.0568923 -0.39382 -0.0535992 -0.536691 0.4291992 -0.0861652 0.012654 0.130768 0.1551782 0.0325087 0.0671639 -0.0280049 0.3406742 175.1126372|-6.9445091|95.9298018|3.7349068|-1.2962113|43.4050644 0.000855846 -0.001543847 0.000760027 -0.003008357 0.000744978 -0.003459971 0.000078563 -0.000455883 0.001971658 0.002577432 -0.001561978 0.003320977 -0.003290816 -0.000728509 -0.002324528 0.002016441 0.002493214 0.000111299 -0.000213711 0.000013317 0.000224990 0.000174300 0.000008733 0.000477465 0.000490243 -0.000257384 0.000447302 -0.000226978 -0.000110403 -0.000299060 -0.000038635 0.000010609 0.000204614 0.010696227 -0.010331553 0.005906728 -0.005435096 0.000421431 -0.009524119 -0.005715699 0.013257014 0.000679185 0.001040239 -0.001959740 0.001503431 102.07029999999999 AuxInfo=1/0/N:6,1,5,2,4,3,12,14,13/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,9.2/rA:15C3C3C3C3C3C3HHHHHN2H2OH/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s6;s3;s12;s13;s14;/rC:;;;;;;;;;;;;;;; Gaussian 16 16-Jul-2022 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 39 C1[X(C6H7NO)] UB3PW91 def2SVP SP #UB3PW91/Def2SVP SP SCF=tight gfinput Integral(SuperFineGrid) #SCRF=(solvent=o-xylene) geom=check guess=read POP=NBOread 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 102.07029999999999 AuxInfo=1/0/N:6,1,5,2,4,3,12,14,13/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,9.2/rA:15C3C3C3C3C3C3HHHHHN2H2OH/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s6;s3;s12;s13;s14;/rC:;;;;;;;;;;;;;;; Mem=211Gb NProcShared=64 Chk=ts-to-10-s.chk #UB3PW91/Def2SVP SP SCF=tight gfinput Integral(SuperFineGrid) #SCRF=(s 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=43,7=101,11=2,14=-4,24=10,25=1,30=1,70=2201,72=158,74=-6,75=-7,116=2/1,2,3 4/5=1/1 5/5=2,32=2,38=6,53=158/2 6/7=2,8=2,9=2,10=2,28=1,40=2/1,7 99/5=1,9=1/99 ts-to-10-s NBO analysis Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "ts-to-10-s.chk" Charge = 0 Multiplicity = 1 def2SVP (5D, 7F) 155 A 147 A 147 249 155 29 29 331.9261664588 15 15 15 1.00e+00 60 F 0.000000 1.381039 0.000000 2.443524 1.434810 0.000000 2.805225 2.455194 1.429919 0.000000 2.439900 2.818006 2.451430 1.389085 0.000000 1.407818 2.417188 2.814735 2.408984 1.398361 0.000000 1.092876 2.149226 3.437771 3.897561 3.424198 2.167628 0.000000 2.159573 1.092126 2.176954 3.438938 3.909830 3.416692 2.496708 0.000000 3.896531 3.432875 2.160943 1.092123 2.172919 3.412525 4.988766 4.322657 0.000000 3.428385 3.910641 3.443479 2.157851 1.092754 2.163275 4.322014 5.002540 2.516471 0.000000 2.166194 3.401723 3.907947 3.398362 2.160080 1.093234 2.486650 4.314705 4.318657 2.487353 0.000000 3.687599 2.456116 1.334715 2.356003 3.628126 4.140025 4.594863 2.726078 2.547575 4.503686 5.232205 0.000000 4.048016 2.673312 2.139279 3.429644 4.588241 4.828992 4.754519 2.432071 3.733427 5.549872 5.904292 1.211172 0.000000 4.449830 3.130040 2.814052 4.065690 5.172223 5.320611 5.044376 2.709663 4.374372 6.140088 6.363878 2.114289 1.179454 0.000000 5.225310 3.918362 3.312979 4.378740 5.605180 5.948803 5.902333 3.631804 4.454872 6.485191 7.010740 2.369320 1.677431 0.968789 0.000000 C6H7NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 102.07029999999999 AuxInfo=1/0/N:6,1,5,2,4,3,12,14,13/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,9.2/rA:15C3C3C3C3C3C3HHHHHN2H2OH/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s6;s3;s12;s13;s14;/rC:;;;;;;;;;;;;;;; 4.5243207 1.3722724 1.0951238 1 -362.286490983 0.6652 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 C C C C C C H H H H H N H O H 13 13 13 13 13 13 1 1 1 1 1 14 1 17 1 0.02964 -0.02042 0.02623 0.00011 0.03535 -0.04423 -0.00104 0.00284 0.00297 -0.00092 0.00372 -0.03274 -0.01141 0.17835 -0.00478 16.66127 -11.47636 14.74403 0.05937 19.86937 -24.86184 -2.32426 6.35308 6.63522 -2.05315 8.32096 -5.28936 -25.50041 -54.05785 -10.67888 5.94516 -4.09505 5.26104 0.02119 7.08988 -8.87132 -0.82935 2.26694 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1.72262 1.73155 1.75280 1.76758 1.78870 1.79538 1.80624 1.84848 1.92294 1.93018 1.95559 1.96024 2.01271 2.07931 2.10736 2.11987 2.14320 2.17859 2.21081 2.21473 2.24148 2.28497 2.31838 2.33525 2.42246 2.42781 2.46247 2.56157 2.59743 2.61249 2.69888 2.70061 2.70901 2.72528 2.81197 2.86289 2.88626 2.93741 2.96678 3.00280 3.08263 3.13272 3.17694 3.28442 3.44235 3.61590 3.78057 -19.10958 -14.33432 -10.22243 -10.20786 -10.20362 -10.20206 -10.19783 -10.19746 -0.95859 -0.89785 -0.84025 -0.76597 -0.71990 -0.62446 -0.59638 -0.53176 -0.50519 -0.47435 -0.45203 -0.44352 -0.42303 -0.41266 -0.38170 -0.36680 -0.34355 -0.31081 -0.28615 -0.27572 -0.23020 -0.12051 -0.03090 -0.00201 0.06619 0.09530 0.10683 0.12376 0.13201 0.15262 0.15744 0.20299 0.24558 0.26855 0.27629 0.28557 0.31463 0.35899 0.40131 0.40368 0.42331 0.43502 0.45600 0.47492 0.48656 0.51705 0.52558 0.53092 0.53780 0.58629 0.59565 0.60383 0.61594 0.63012 0.64003 0.66571 0.67788 0.69793 0.70331 0.72277 0.72666 0.75694 0.77295 0.80705 0.81596 0.84586 0.90641 0.95367 0.98263 0.99718 1.05085 1.07767 1.10512 1.15088 1.15694 1.19573 1.21164 1.22233 1.24276 1.25806 1.27111 1.30165 1.42074 1.44283 1.48034 1.55428 1.62342 1.63947 1.66212 1.66994 1.70117 1.71500 1.72161 1.72957 1.75084 1.76614 1.78777 1.79352 1.80344 1.84906 1.92097 1.93454 1.95433 1.95876 2.01186 2.08082 2.10599 2.11552 2.13431 2.17391 2.20997 2.21614 2.24477 2.28072 2.31523 2.33248 2.42012 2.43080 2.45952 2.56057 2.59589 2.60941 2.68744 2.70089 2.70848 2.73303 2.81344 2.86094 2.88483 2.94149 2.97166 3.01454 3.09111 3.13665 3.18874 3.29260 3.45736 3.61727 3.79409 1-A. 0.906 -0.3921 -0.1593 0.3919 0.9194 -0.034 0.1598 -0.0316 0.9866 -0.0528 -0.0424 0.0953 -7.09 -5.695 12.784 -2.53 -2.032 4.562 -2.365 -1.9 4.264 1 C 13 0.0674 -0.2171 0.9738 0.8533 -0.4932 -0.169 0.517 0.8424 0.1521 -0.2323 0.093 0.1394 -31.178 12.478 18.7 -11.125 4.453 6.673 -10.4 4.162 6.238 2 C 13 0.5789 0.8125 -0.0677 0.8013 -0.5824 -0.1373 0.1511 -0.0252 0.9882 -0.0526 -0.0397 0.0923 -7.054 -5.332 12.386 -2.517 -1.903 4.42 -2.353 -1.779 4.132 3 C 13 0.2323 -0.1747 0.9568 0.4449 0.8939 0.0552 0.865 -0.4128 -0.2854 -0.2472 0.0916 0.1556 -33.169 12.291 20.879 -11.836 4.386 7.45 -11.064 4.1 6.964 4 C 13 0.3043 0.9522 0.0277 0.9431 -0.2971 -0.1495 0.1341 -0.0716 0.9884 -0.0556 -0.0429 0.0985 -7.464 -5.753 13.216 -2.663 -2.053 4.716 -2.49 -1.919 4.408 5 C 13 0.1158 -0.0323 0.9927 0.9533 0.2844 -0.102 -0.2791 0.9582 0.0637 -0.2534 0.1227 0.1307 -34.001 16.467 17.534 -12.132 5.876 6.256 -11.341 5.493 5.849 6 C 13 0.8913 -0.4057 -0.2027 0.1101 -0.2399 0.9645 0.4399 0.882 0.1692 -0.0057 0.0023 0.0034 -3.038 1.244 1.794 -1.084 0.444 0.64 -1.013 0.415 0.598 7 H 1 -0.6942 0.7198 0.0063 -0.0797 -0.0856 0.9931 0.7154 0.6889 0.1168 -0.0152 -0.0025 0.0178 -8.13 -1.356 9.487 -2.901 -0.484 3.385 -2.712 -0.452 3.164 8 H 1 0.2852 0.9389 -0.1927 0.3 0.1035 0.9483 0.9103 -0.3282 -0.2521 -0.0138 -0.0018 0.0155 -7.343 -0.95 8.294 -2.62 -0.339 2.959 -2.449 -0.317 2.766 9 H 1 0.6058 0.7956 -2.0E-4 0.2376 -0.1808 0.9544 0.7593 -0.5782 -0.2986 -0.0063 0.0022 0.0041 -3.355 1.176 2.179 -1.197 0.42 0.778 -1.119 0.392 0.727 10 H 1 0.9543 0.276 -0.1144 0.1322 -0.0468 0.9901 -0.268 0.96 0.0812 -0.0163 -2.0E-4 0.0164 -8.691 -0.081 8.772 -3.101 -0.029 3.13 -2.899 -0.027 2.926 11 H 1 0.2011 0.2635 0.9435 0.8707 0.3932 -0.2954 -0.4488 0.8809 -0.1503 -1.677 -0.0331 1.7101 -64.678 -1.276 65.954 -23.079 -0.455 23.534 -21.574 -0.426 22.0 12 N 14 0.4953 0.8601 0.1224 -0.5259 0.1847 0.8302 0.6915 -0.4756 0.5438 -0.072 -0.0298 0.1018 -38.397 -15.906 54.303 -13.701 -5.676 19.377 -12.808 -5.306 18.113 13 H 1 -0.279 0.4383 0.8544 0.7036 0.6988 -0.1287 0.6535 -0.5653 0.5033 -0.7941 -0.6949 1.4891 57.464 50.286 -107.75 20.505 17.943 -38.448 19.168 16.774 -35.941 14 O 17 2.9423 -0.0979 -0.1740 2.9491 -41.6076 -43.3067 -49.4828 2.5446 -0.2117 2.4142 3.1914 1.4923 -4.6838 2.5446 -0.2117 2.4142 -8.4382 4.0856 -2.0307 5.8941 -11.4324 -8.0192 -9.4370 -0.0861 -1.5532 -4.5571 -789.7520 -300.5782 -73.4771 50.0273 21.3570 -6.4231 5.1568 7.8586 -0.3785 -207.9008 -168.8597 -72.2494 14.5467 0.8307 -0.5504 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-C204-26 UVIQOSKI 2022-07-16T00:00:00.000 0 ts-to-10-s NBO analysis 0 1 Version=ES64L-G16RevC.01 State=1-A HF=-362.286491 S2=0.665207 S2-1=0. S2A=0.101457 RMSD=1.497e-09 Dipole=1.1537982,-0.1149921,-0.0411957 Quadrupole=2.6142298,0.9052727,-3.5195025,1.7524173,0.0800965,1.7948541 PG=C01 [X(C6H7N1O1)] 0 1.3466468776 1.3434887547 0.1036050721 0 0.0028426763 1.0662663468 0.2604695494 0 -0.4679481323 -0.2885987567 0.2233721559 0 0.4891649144 -1.3250611588 -0.009757409 0 1.846248052 -1.0375039375 -0.0818252568 0 2.2730092697 0.2935792929 -0.0430047709 0 1.6988367046 2.3780274873 0.1119523009 0 -0.7308579983 1.8671088537 0.3748103195 0 0.1132663864 -2.3483482905 -0.0754553157 0 2.5747761306 -1.8422208118 -0.207479508 0 3.3372191898 0.5244222915 -0.1395984683 0 -1.7159909254 -0.6716019841 0.501153358 0 -2.5248995248 0.2298435494 0.5002895066 0 -3.0160146236 0.6824257348 -0.4718660788 0 -3.626500817 -0.0205145219 -0.7396980048 Gaussian 16 16-Jul-2022 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 39 C1[X(C6H7NO)] UB3PW91 def2SVP SP #UB3PW91/Def2SVP SP SCF=tight gfinput Integral(SuperFineGrid) #SCRF=(solvent=o-xylene) IOP(6/7=3) geom=check guess=read Output=WFX 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 102.07029999999999 AuxInfo=1/0/N:6,1,5,2,4,3,12,14,13/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,9.2/rA:15C3C3C3C3C3C3HHHHHN2H2OH/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s6;s3;s12;s13;s14;/rC:;;;;;;;;;;;;;;; Mem=211Gb NProcShared=64 Chk=ts-to-10-s.chk #UB3PW91/Def2SVP SP SCF=tight gfinput Integral(SuperFineGrid) #SCRF=(s 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=43,7=101,11=2,14=-4,24=10,25=1,30=1,70=2201,72=158,74=-6,75=-7,116=2/1,2,3 4/5=1/1 5/5=2,32=2,38=6,53=158/2 6/7=3,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 ts-to-10-s wfx Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "ts-to-10-s.chk" Charge = 0 Multiplicity = 1 def2SVP (5D, 7F) 155 A 147 A 147 249 155 29 29 331.9261664588 15 15 15 1.00e+00 60 F 0.000000 1.381039 0.000000 2.443524 1.434810 0.000000 2.805225 2.455194 1.429919 0.000000 2.439900 2.818006 2.451430 1.389085 0.000000 1.407818 2.417188 2.814735 2.408984 1.398361 0.000000 1.092876 2.149226 3.437771 3.897561 3.424198 2.167628 0.000000 2.159573 1.092126 2.176954 3.438938 3.909830 3.416692 2.496708 0.000000 3.896531 3.432875 2.160943 1.092123 2.172919 3.412525 4.988766 4.322657 0.000000 3.428385 3.910641 3.443479 2.157851 1.092754 2.163275 4.322014 5.002540 2.516471 0.000000 2.166194 3.401723 3.907947 3.398362 2.160080 1.093234 2.486650 4.314705 4.318657 2.487353 0.000000 3.687599 2.456116 1.334715 2.356003 3.628126 4.140025 4.594863 2.726078 2.547575 4.503686 5.232205 0.000000 4.048016 2.673312 2.139279 3.429644 4.588241 4.828992 4.754519 2.432071 3.733427 5.549872 5.904292 1.211172 0.000000 4.449830 3.130040 2.814052 4.065690 5.172223 5.320611 5.044376 2.709663 4.374372 6.140088 6.363878 2.114289 1.179454 0.000000 5.225310 3.918362 3.312979 4.378740 5.605180 5.948803 5.902333 3.631804 4.454872 6.485191 7.010740 2.369320 1.677431 0.968789 0.000000 C6H7NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 102.07029999999999 AuxInfo=1/0/N:6,1,5,2,4,3,12,14,13/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,9.2/rA:15C3C3C3C3C3C3HHHHHN2H2OH/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s6;s3;s12;s13;s14;/rC:;;;;;;;;;;;;;;; 4.5243207 1.3722724 1.0951238 1 -362.286490983 0.6652 alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -19.119774 -14.334317 -10.224090 -10.204198 -10.201095 -10.199641 -10.199246 -10.199170 -0.979216 -0.900905 -0.839913 -0.764197 -0.714989 -0.625384 -0.597664 -0.538642 -0.511413 -0.475481 -0.454327 -0.443472 -0.427787 -0.401921 -0.383281 -0.367574 -0.336721 -0.319183 -0.285610 -0.279013 -0.247520 -0.128573 -0.022895 0.011417 0.066632 0.092795 0.106262 0.125035 0.139150 0.152939 0.158323 0.202340 0.245992 0.269078 0.276338 0.286630 0.315469 0.359986 0.402781 0.404709 0.423505 0.438333 0.461287 0.477324 0.488177 0.514942 0.529075 0.533710 0.543974 0.586737 0.598284 0.601273 0.614630 0.629719 0.643230 0.666374 0.681498 0.697176 0.702954 0.724959 0.726904 0.757325 0.773564 0.806789 0.822730 0.860049 0.906411 0.953434 0.974172 0.985022 1.047763 1.070692 1.101957 1.148765 1.157050 1.196813 1.211779 1.223289 1.244374 1.258744 1.274311 1.302003 1.424246 1.442684 1.480783 1.550263 1.621313 1.638970 1.662418 1.671526 1.704547 1.715108 1.722615 1.731545 1.752796 1.767577 1.788704 1.795378 1.806238 1.848483 1.922945 1.930178 1.955591 1.960243 2.012709 2.079307 2.107362 2.119868 2.143198 2.178590 2.210806 2.214730 2.241476 2.284971 2.318383 2.335250 2.422459 2.427811 2.462473 2.561574 2.597429 2.612491 2.698880 2.700609 2.709012 2.725283 2.811970 2.862890 2.886263 2.937408 2.966776 3.002804 3.082629 3.132721 3.176937 3.284424 3.442351 3.615900 3.780567 28.763823 21.775096 15.743232 15.751193 15.750156 15.755683 15.740702 15.739154 2.673896 2.004915 1.861078 1.738797 1.854504 1.500942 1.592693 1.290885 1.396007 1.475656 1.430391 1.228561 1.894887 1.064142 1.476059 1.398935 1.754897 1.935253 1.854998 1.154689 2.201974 1.590248 1.341922 1.596808 0.784575 1.003845 0.800902 0.885116 1.617917 0.940930 1.029005 1.351121 1.838319 1.392849 1.403132 1.368190 1.611266 1.777247 1.425217 1.609595 1.581023 2.043742 1.871918 1.677396 1.652979 2.014163 1.877828 2.282647 2.015415 2.344226 2.182758 2.280166 2.213589 2.594100 2.450918 2.350355 2.151901 2.766722 2.468064 2.688162 2.682859 2.775616 2.869556 2.915106 2.979565 3.012533 2.530370 2.585157 3.022101 3.207312 2.406150 3.099647 2.634984 2.797151 2.379015 2.213550 2.731120 2.383272 2.460371 2.344646 2.311575 2.395081 2.536406 2.347867 2.551480 2.735903 2.644460 2.724358 2.741967 2.543451 2.950290 2.834504 2.842461 2.791742 2.773244 2.869768 2.820788 2.908260 3.107648 3.126817 2.907568 3.220385 2.964869 3.057888 3.413456 3.173594 3.353205 3.491920 3.409501 3.730692 3.850101 3.603681 4.010380 3.563133 3.840875 3.705234 3.868639 4.130243 3.718918 4.304857 4.429809 3.974568 4.304238 4.430621 4.572191 4.399487 4.636081 4.812469 4.633532 4.771596 4.521122 4.666334 4.776405 4.894681 5.070483 5.049665 5.102108 5.411122 5.721975 beta 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -19.109583 -14.334323 -10.222431 -10.207861 -10.203622 -10.202057 -10.197827 -10.197462 -0.958588 -0.897849 -0.840249 -0.765968 -0.719904 -0.624459 -0.596376 -0.531762 -0.505191 -0.474353 -0.452032 -0.443516 -0.423026 -0.412659 -0.381699 -0.366797 -0.343552 -0.310808 -0.286147 -0.275719 -0.230203 -0.120510 -0.030903 -0.002008 0.066193 0.095301 0.106828 0.123764 0.132006 0.152622 0.157442 0.202995 0.245577 0.268549 0.276288 0.285567 0.314629 0.358992 0.401314 0.403679 0.423313 0.435023 0.455997 0.474919 0.486558 0.517053 0.525577 0.530921 0.537801 0.586293 0.595651 0.603825 0.615944 0.630123 0.640029 0.665707 0.677876 0.697934 0.703311 0.722767 0.726661 0.756938 0.772948 0.807046 0.815962 0.845865 0.906407 0.953669 0.982629 0.997182 1.050847 1.077673 1.105117 1.150881 1.156936 1.195730 1.211638 1.222328 1.242757 1.258061 1.271109 1.301652 1.420740 1.442832 1.480338 1.554283 1.623423 1.639470 1.662121 1.669937 1.701167 1.715002 1.721607 1.729566 1.750838 1.766136 1.787769 1.793522 1.803442 1.849062 1.920968 1.934540 1.954327 1.958756 2.011858 2.080825 2.105985 2.115516 2.134313 2.173910 2.209973 2.216144 2.244765 2.280719 2.315226 2.332478 2.420118 2.430796 2.459524 2.560566 2.595890 2.609412 2.687437 2.700890 2.708480 2.733030 2.813440 2.860939 2.884832 2.941489 2.971656 3.014539 3.091105 3.136645 3.188740 3.292605 3.457359 3.617266 3.794090 28.773454 21.775367 15.745036 15.746339 15.745476 15.745678 15.745990 15.746510 2.539052 2.017849 1.904338 1.739768 1.858876 1.506410 1.589929 1.150790 1.469146 1.463561 1.425920 1.215503 1.835899 1.089132 1.521432 1.386291 1.320273 2.156783 1.145381 2.081054 1.597552 2.172937 1.354638 1.618179 0.782816 0.985499 0.814336 0.921413 1.644842 0.943404 1.008164 1.310882 1.843371 1.384266 1.404160 1.365613 1.587593 1.773198 1.361972 1.680365 1.585111 2.051451 1.866747 1.650326 1.649707 2.012262 1.873822 2.037733 2.274134 2.209767 2.207523 2.343310 2.237892 2.615075 2.441331 2.344964 2.149216 2.798247 2.444813 2.545016 2.806636 2.782363 2.879251 2.883748 2.947732 3.025019 2.513026 2.435390 2.829071 3.587635 2.472560 3.081550 2.657664 2.801723 2.346412 2.224679 2.621437 2.508489 2.471832 2.405974 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1.75280 1.76758 1.78870 1.79538 1.80624 1.84848 1.92294 1.93018 1.95559 1.96024 2.01271 2.07931 2.10736 2.11987 2.14320 2.17859 2.21081 2.21473 2.24148 2.28497 2.31838 2.33525 2.42246 2.42781 2.46247 2.56157 2.59743 2.61249 2.69888 2.70061 2.70901 2.72528 2.81197 2.86289 2.88626 2.93741 2.96678 3.00280 3.08263 3.13272 3.17694 3.28442 3.44235 3.61590 3.78057 -19.10958 -14.33432 -10.22243 -10.20786 -10.20362 -10.20206 -10.19783 -10.19746 -0.95859 -0.89785 -0.84025 -0.76597 -0.71990 -0.62446 -0.59638 -0.53176 -0.50519 -0.47435 -0.45203 -0.44352 -0.42303 -0.41266 -0.38170 -0.36680 -0.34355 -0.31081 -0.28615 -0.27572 -0.23020 -0.12051 -0.03090 -0.00201 0.06619 0.09530 0.10683 0.12376 0.13201 0.15262 0.15744 0.20299 0.24558 0.26855 0.27629 0.28557 0.31463 0.35899 0.40131 0.40368 0.42331 0.43502 0.45600 0.47492 0.48656 0.51705 0.52558 0.53092 0.53780 0.58629 0.59565 0.60383 0.61594 0.63012 0.64003 0.66571 0.67788 0.69793 0.70331 0.72277 0.72666 0.75694 0.77295 0.80705 0.81596 0.84586 0.90641 0.95367 0.98263 0.99718 1.05085 1.07767 1.10512 1.15088 1.15694 1.19573 1.21164 1.22233 1.24276 1.25806 1.27111 1.30165 1.42074 1.44283 1.48034 1.55428 1.62342 1.63947 1.66212 1.66994 1.70117 1.71500 1.72161 1.72957 1.75084 1.76614 1.78777 1.79352 1.80344 1.84906 1.92097 1.93454 1.95433 1.95876 2.01186 2.08082 2.10599 2.11552 2.13431 2.17391 2.20997 2.21614 2.24477 2.28072 2.31523 2.33248 2.42012 2.43080 2.45952 2.56057 2.59589 2.60941 2.68744 2.70089 2.70848 2.73303 2.81344 2.86094 2.88483 2.94149 2.97166 3.01454 3.09111 3.13665 3.18874 3.29260 3.45736 3.61727 3.79409 1-A. 0.906 -0.3921 -0.1593 0.3919 0.9194 -0.034 0.1598 -0.0316 0.9866 -0.0528 -0.0424 0.0953 -7.09 -5.695 12.784 -2.53 -2.032 4.562 -2.365 -1.9 4.264 1 C 13 0.0674 -0.2171 0.9738 0.8533 -0.4932 -0.169 0.517 0.8424 0.1521 -0.2323 0.093 0.1394 -31.178 12.478 18.7 -11.125 4.453 6.673 -10.4 4.162 6.238 2 C 13 0.5789 0.8125 -0.0677 0.8013 -0.5824 -0.1373 0.1511 -0.0252 0.9882 -0.0526 -0.0397 0.0923 -7.054 -5.332 12.386 -2.517 -1.903 4.42 -2.353 -1.779 4.132 3 C 13 0.2323 -0.1747 0.9568 0.4449 0.8939 0.0552 0.865 -0.4128 -0.2854 -0.2472 0.0916 0.1556 -33.169 12.291 20.879 -11.836 4.386 7.45 -11.064 4.1 6.964 4 C 13 0.3043 0.9522 0.0277 0.9431 -0.2971 -0.1495 0.1341 -0.0716 0.9884 -0.0556 -0.0429 0.0985 -7.464 -5.753 13.216 -2.663 -2.053 4.716 -2.49 -1.919 4.408 5 C 13 0.1158 -0.0323 0.9927 0.9533 0.2844 -0.102 -0.2791 0.9582 0.0637 -0.2534 0.1227 0.1307 -34.001 16.467 17.534 -12.132 5.876 6.256 -11.341 5.493 5.849 6 C 13 0.8913 -0.4057 -0.2027 0.1101 -0.2399 0.9645 0.4399 0.882 0.1692 -0.0057 0.0023 0.0034 -3.038 1.244 1.794 -1.084 0.444 0.64 -1.013 0.415 0.598 7 H 1 -0.6942 0.7198 0.0063 -0.0797 -0.0856 0.9931 0.7154 0.6889 0.1168 -0.0152 -0.0025 0.0178 -8.13 -1.356 9.487 -2.901 -0.484 3.385 -2.712 -0.452 3.164 8 H 1 0.2852 0.9389 -0.1927 0.3 0.1035 0.9483 0.9103 -0.3282 -0.2521 -0.0138 -0.0018 0.0155 -7.343 -0.95 8.294 -2.62 -0.339 2.959 -2.449 -0.317 2.766 9 H 1 0.6058 0.7956 -2.0E-4 0.2376 -0.1808 0.9544 0.7593 -0.5782 -0.2986 -0.0063 0.0022 0.0041 -3.355 1.176 2.179 -1.197 0.42 0.778 -1.119 0.392 0.727 10 H 1 0.9543 0.276 -0.1144 0.1322 -0.0468 0.9901 -0.268 0.96 0.0812 -0.0163 -2.0E-4 0.0164 -8.691 -0.081 8.772 -3.101 -0.029 3.13 -2.899 -0.027 2.926 11 H 1 0.2011 0.2635 0.9435 0.8707 0.3932 -0.2954 -0.4488 0.8809 -0.1503 -1.677 -0.0331 1.7101 -64.678 -1.276 65.954 -23.079 -0.455 23.534 -21.574 -0.426 22.0 12 N 14 0.4953 0.8601 0.1224 -0.5259 0.1847 0.8302 0.6915 -0.4756 0.5438 -0.072 -0.0298 0.1018 -38.397 -15.906 54.303 -13.701 -5.676 19.377 -12.808 -5.306 18.113 13 H 1 -0.279 0.4383 0.8544 0.7036 0.6988 -0.1287 0.6535 -0.5653 0.5033 -0.7941 -0.6949 1.4891 57.464 50.286 -107.75 20.505 17.943 -38.448 19.168 16.774 -35.941 14 O 17 2.9423 -0.0979 -0.1740 2.9491 -41.6076 -43.3067 -49.4828 2.5446 -0.2117 2.4142 3.1914 1.4923 -4.6837 2.5446 -0.2117 2.4142 -8.4382 4.0856 -2.0307 5.8941 -11.4324 -8.0192 -9.4370 -0.0861 -1.5532 -4.5571 -789.7521 -300.5782 -73.4771 50.0273 21.3570 -6.4231 5.1568 7.8586 -0.3785 -207.9008 -168.8597 -72.2493 14.5467 0.8307 -0.5504 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-C204-26 UVIQOSKI 2022-07-16T00:00:00.000 0 ts-to-10-s wfx 0 1 Version=ES64L-G16RevC.01 State=1-A HF=-362.286491 S2=0.665207 S2-1=0. S2A=0.101456 RMSD=2.323e-09 Dipole=1.1537989,-0.1149932,-0.041195 Quadrupole=2.6142256,0.9052747,-3.5195003,1.7524218,0.0800937,1.794854 PG=C01 [X(C6H7N1O1)] 0 1.3466468776 1.3434887547 0.1036050721 0 0.0028426763 1.0662663468 0.2604695494 0 -0.4679481323 -0.2885987567 0.2233721559 0 0.4891649144 -1.3250611588 -0.009757409 0 1.846248052 -1.0375039375 -0.0818252568 0 2.2730092697 0.2935792929 -0.0430047709 0 1.6988367046 2.3780274873 0.1119523009 0 -0.7308579983 1.8671088537 0.3748103195 0 0.1132663864 -2.3483482905 -0.0754553157 0 2.5747761306 -1.8422208118 -0.207479508 0 3.3372191898 0.5244222915 -0.1395984683 0 -1.7159909254 -0.6716019841 0.501153358 0 -2.5248995248 0.2298435494 0.5002895066 0 -3.0160146236 0.6824257348 -0.4718660788 0 -3.626500817 -0.0205145219 -0.7396980048