Gaussian 16 GINC-G12NODEAG1 ROOT Title Card Required ES64L-G16RevB.01 5-Dec-2024 Gaussian 16 20-Dec-2017 ES64L-G16RevB.01 11 11 (5D, 7F) TZVP UB3LYP TZVP FOpt #popt freq b3lyp tzvp scrf=(smd,solvent=1,4-dioxane) nosymm pop=full cphf=conver=7 empiricaldispersion=gd3 int=(acc2e=11,grid=ultrafine) 68.0971 0 2 AuxInfo=1/0/N:2;5;8;1;3;4;6;7;9;10;11/rA:11nS0C0H0H0C0H0H0C0H0H0H0/rB:;;;;;;;;;;/rC:-1.765,-.1035,0;-.1297,.5995,0;-.0013,1.2038,-.8736;-.0013,1.2038,.8737;.9154,-.5316,0;.7869,-1.1359,-.8736;.787,-1.1359,.8737;2.3301,.0767,0;3.0563,-.7092,0;2.4586,.681,-.8737;2.4586,.681,.8736; g16 /aplic/Gaussian/g16b01_iqtc09/g16/l1.exe "/scratch/3306202.1.iqtc12.q/Gau-864450.inp" -scrdir="/scratch/3306202.1.iqtc12.q/" mem=3GB nprocshared=8 #p opt freq b3lyp tzvp scrf=(smd,solvent=1,4-dioxane) nosymm pop=full 1/18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=19,7=101,11=2,25=1,27=11,30=1,70=32201,71=1,72=31,74=-5,75=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=31,87=11/2 6/7=3,28=1,87=11/1 7/30=1,87=11/1,2,3,16 1/18=20,19=15,26=6/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=19,7=101,11=2,25=1,27=11,30=1,70=32205,71=1,72=31,74=-5,75=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=31,87=11/2 7/30=1,87=11/1,2,3,16 1/18=20,19=15,26=6/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,87=11/1 99/9=1/99 Title Card Required 1 2 3 4 5 6 7 8 9 10 11 32 12 1 1 12 1 1 12 1 1 1 31.9720718 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 1 1 0 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /aplic/Gaussian/g16b01_iqtc09/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 2 2 2 5 5 5 8 8 8 2 3 4 5 6 7 8 9 10 11 1.78 1.07 1.07 1.54 1.07 1.07 1.54 1.07 1.07 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 1 1 1 3 3 4 2 2 2 6 6 7 5 5 5 9 9 10 2 2 2 2 2 2 5 5 5 5 5 5 8 8 8 8 8 8 3 4 5 4 5 5 6 7 8 7 8 8 9 10 11 10 11 11 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.472 109.4716 109.47 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 1 1 1 3 3 3 4 4 4 2 2 2 6 6 6 7 7 7 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 7 8 6 7 8 6 7 8 9 10 11 9 10 11 9 10 11 59.9989 -60.0019 179.9986 -60.0011 179.9982 59.9987 179.9989 59.9981 -60.0014 179.9999 -60.0 60.0 -59.9998 60.0002 -179.9998 60.0002 -179.9998 -59.9998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 11 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 121 RedAO= T EigKep= 4.04D-04 NBF= 121 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 121 Berny optimization. local minimum Step number 5 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00237 0.00237 0.03510 0.04460 0.04796 0.05382 0.05413 0.05444 0.08005 0.12065 0.13622 0.15983 0.16000 0.16000 0.16263 0.19222 0.22854 0.25246 0.28685 0.31656 0.36485 0.37203 0.37230 0.37230 0.37230 0.37414 0.38457 -5.72202429e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 3.44232 2.07243 2.07243 2.88267 2.06591 2.06591 2.88893 2.06422 2.06676 2.06676 1.85361 1.85360 2.02268 1.83672 1.94252 1.94252 1.90502 1.90502 1.95039 1.86042 1.92035 1.92035 1.93774 1.94295 1.94295 1.87902 1.87902 1.87922 1.01355 -1.01354 -3.14159 -1.10663 -3.13371 1.02143 3.13371 1.10662 -1.02143 -3.14159 -1.04846 1.04846 -1.02238 1.07075 -3.11552 1.02238 3.11552 -1.07075 0.00006 -0.00002 -0.00002 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00004 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00006 -0.00013 -0.00013 -0.00002 -0.00004 -0.00004 0.00012 -0.00013 -0.00005 -0.00005 0.00004 0.00004 -0.00033 0.00012 0.00008 0.00008 0.00004 0.00004 0.00006 -0.00004 -0.00005 -0.00005 -0.00016 0.00004 0.00004 0.00003 0.00003 0.00002 0.00000 0.00001 0.00000 0.00013 0.00013 0.00013 -0.00013 -0.00012 -0.00013 -0.00000 -0.00004 0.00004 0.00005 0.00002 0.00009 -0.00005 -0.00009 -0.00002 0.00024 0.00004 0.00004 -0.00006 0.00002 0.00002 -0.00007 0.00008 0.00003 0.00003 -0.00006 -0.00006 0.00002 0.00009 0.00001 0.00001 -0.00001 -0.00001 0.00004 0.00008 -0.00005 -0.00005 0.00004 -0.00007 -0.00007 0.00005 0.00005 0.00001 0.00003 -0.00005 -0.00001 0.00010 0.00002 0.00006 -0.00003 -0.00011 -0.00007 0.00000 0.00005 -0.00004 -0.00001 0.00003 -0.00006 0.00002 0.00006 -0.00003 0.00031 -0.00010 -0.00010 -0.00008 -0.00001 -0.00001 0.00006 -0.00004 -0.00002 -0.00002 -0.00002 -0.00002 -0.00031 0.00022 0.00009 0.00009 0.00003 0.00003 0.00011 0.00004 -0.00010 -0.00010 -0.00012 -0.00003 -0.00003 0.00008 0.00008 0.00002 0.00004 -0.00004 -0.00000 0.00023 0.00015 0.00019 -0.00016 -0.00023 -0.00019 0.00000 0.00001 -0.00001 0.00004 0.00005 0.00003 -0.00004 -0.00003 -0.00004 3.44263 2.07233 2.07233 2.88259 2.06589 2.06589 2.88899 2.06418 2.06674 2.06674 1.85359 1.85358 2.02237 1.83694 1.94260 1.94260 1.90505 1.90505 1.95049 1.86046 1.92025 1.92025 1.93762 1.94292 1.94292 1.87910 1.87910 1.87924 1.01358 -1.01358 -3.14159 -1.10640 -3.13356 1.02161 3.13355 1.10639 -1.02162 -3.14159 -1.04845 1.04845 -1.02234 1.07080 -3.11549 1.02235 3.11549 -1.07080 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000014 0.000707 0.000179 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.849313e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 2 2 2 5 5 5 8 8 8 2 3 4 5 6 7 8 9 10 11 1.8216 1.0967 1.0967 1.5254 1.0932 1.0932 1.5288 1.0923 1.0937 1.0937 -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 1 1 1 3 3 4 2 2 2 6 6 7 5 5 5 9 9 10 2 2 2 2 2 2 5 5 5 5 5 5 8 8 8 8 8 8 3 4 5 4 5 5 6 7 8 7 8 8 9 10 11 10 11 11 106.2039 106.2035 115.8912 105.2362 111.2981 111.298 109.1497 109.1497 111.749 106.5944 110.028 110.0281 111.0242 111.3229 111.323 107.6597 107.6597 107.6714 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 1 3 3 3 4 4 4 2 2 2 6 6 6 7 7 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 6 7 8 6 7 8 6 7 8 9 10 11 9 10 11 9 10 58.0719 -58.0714 -179.9998 -63.405 -179.5482 58.5234 179.5482 63.4049 -58.5234 -180.0 -60.0722 60.0722 -58.5782 61.3496 -178.5061 58.5782 178.5061 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 Grimme-D3 -0.0058389509 PCM SMD-Coulomb. Total charges None On-the-fly selection 1,4-Dioxane 2.209900 2.023222 0 0 0 0 0 0 0 0 0 0 0 68.0971 AuxInfo=1/0/N:2;5;8;1;3;4;6;7;9;10;11/rA:11nS0C0H0H0C0H0H0C0H0H0H0/rB:;;;;;;;;;;/rC:-1.765,-.1035,0;-.1297,.5995,0;-.0013,1.2038,-.8736;-.0013,1.2038,.8737;.9154,-.5316,0;.7869,-1.1359,-.8736;.7869,-1.1358,.8737;2.3301,.0767,0;3.0563,-.7092,0;2.4586,.681,-.8737;2.4586,.681,.8736; 0.000000 1.780000 0.000000 2.362844 1.070000 0.000000 2.362844 1.070000 1.747303 0.000000 2.714307 1.540000 2.148263 2.148263 0.000000 2.888109 2.148273 2.468865 3.024617 1.070000 0.000000 2.888130 2.148268 3.024614 2.468841 1.070000 1.747303 0.000000 4.099077 2.514790 2.732943 2.732965 1.540000 2.148263 2.148263 0.000000 4.859144 3.444300 3.710965 3.710980 2.148263 2.468845 2.468847 1.070000 0.000000 4.383711 2.732954 2.514766 3.062233 2.148263 2.468847 3.024610 1.070000 1.747303 0.000000 4.383727 2.732954 3.062200 2.514789 2.148263 3.024611 2.468845 1.070000 1.747303 1.747303 0.000000 25.6713068 2.5107231 2.3867466 -5.91807 -5.90814 -5.89939 -0.81861 -0.74073 -0.63800 -0.59331 -0.48862 -0.43106 -0.41571 -0.40622 -0.35518 -0.34975 -0.33732 -0.28318 -0.23965 0.03179 0.06943 0.07923 0.08738 0.09141 0.12602 0.12726 0.14820 0.14880 0.17542 0.20038 0.22986 0.23407 0.24836 0.27499 0.27772 0.29855 0.29898 0.31532 0.34048 0.39130 0.41523 0.41968 0.42937 0.45240 0.46290 0.47990 0.48805 0.52399 0.55488 0.57465 0.61067 0.67106 0.72718 0.73405 0.76928 0.77220 0.97076 1.11968 1.13860 1.24392 1.26248 1.28731 1.29525 1.31463 1.33720 1.36833 1.39101 1.39111 1.40364 1.45443 1.49769 1.53268 1.54836 1.64241 1.65524 1.71317 1.78024 1.78734 1.79137 1.82120 1.82481 1.85667 1.86324 1.87570 1.89067 1.95761 2.00655 2.05364 2.10933 2.14140 2.17880 2.20547 2.30357 2.33980 2.36712 2.42687 2.46483 2.48544 2.56609 2.56610 2.61311 2.67705 2.69637 2.70607 2.72961 2.74421 2.86276 3.10782 3.16041 3.32624 3.33905 3.36230 3.36540 3.43246 3.44052 18.46111 21.94597 22.08560 22.09057 -88.88792 -10.19836 -10.16423 -10.15227 -7.94145 -5.90490 -5.90038 -5.89618 -0.81190 -0.72983 -0.62259 -0.58416 -0.48334 -0.42966 -0.40944 -0.40048 -0.35466 -0.34835 -0.33128 -0.22714 -0.15211 0.03451 0.07617 0.07970 0.08854 0.09180 0.12768 0.12856 0.14936 0.14974 0.17749 0.20084 0.23274 0.23731 0.25052 0.27801 0.28435 0.30363 0.31374 0.33451 0.34361 0.39173 0.41905 0.42000 0.43088 0.45272 0.46404 0.48201 0.48856 0.52560 0.56067 0.57992 0.61108 0.72007 0.74083 0.75877 0.79414 0.80462 0.98821 1.12069 1.14165 1.24439 1.26273 1.28858 1.29670 1.31467 1.33998 1.36872 1.39169 1.39357 1.40395 1.45604 1.49800 1.53305 1.54842 1.64271 1.65535 1.72515 1.78405 1.79185 1.79304 1.82297 1.82905 1.85863 1.86485 1.89186 1.89332 1.96180 2.00986 2.06646 2.11069 2.14343 2.18264 2.20601 2.30405 2.34017 2.36903 2.42716 2.46650 2.48594 2.56672 2.56746 2.61576 2.67842 2.69691 2.70612 2.73359 2.74502 2.86348 3.10988 3.16075 3.32779 3.33964 3.36418 3.36562 3.43251 3.44084 18.47145 21.94592 22.08559 22.09055 1.9826 0.6454 0.0000 2.0850 -38.3360 -34.5043 -31.8501 0.0541 -0.0001 0.0001 -3.4392 0.3925 3.0467 0.0541 -0.0001 0.0001 5.2659 1.5968 0.0001 2.9123 -4.0643 0.0003 -1.0223 1.1277 -0.0000 -0.0002 -619.4894 -97.5002 -56.4650 3.5470 -0.0005 -1.8074 0.0002 -0.0000 0.0001 -118.4145 -106.4997 -23.1910 0.0004 0.0000 1.1010 0 0 0 0 0 0 0 0 0 0 0 68.0971 AuxInfo=1/0/N:2;5;8;1;3;4;6;7;9;10;11/rA:11nS0C0H0H0C0H0H0C0H0H0H0/rB:;;;;;;;;;;/rC:-1.8643,-.0379,0;-.1415,.5538,0;-.0441,1.2125,-.8714;-.0441,1.2125,.8714;.9343,-.5277,0;.7999,-1.1672,-.8765;.8,-1.1672,.8765;2.3405,.072,0;3.101,-.7122,0;2.5069,.6955,-.883;2.5069,.6955,.8829; 0.000000 1.821597 0.000000 2.374000 1.096682 0.000000 2.373995 1.096683 1.742862 0.000000 2.841119 1.525445 2.178297 2.178297 0.000000 3.023518 2.148546 2.524903 3.070887 1.093231 0.000000 3.023514 2.148546 3.070887 2.524902 1.093231 1.752988 0.000000 4.206218 2.528299 2.783244 2.783243 1.528754 2.162638 2.162638 0.000000 5.010822 3.480811 3.788814 3.788813 2.174511 2.503979 2.503979 1.092339 0.000000 4.519389 2.795279 2.602887 3.138912 2.179258 2.526542 3.078806 1.093681 1.764704 0.000000 4.519387 2.795279 3.138912 2.602886 2.179258 3.078806 2.526542 1.093681 1.764704 1.765918 0.000000 26.7139849 2.3626061 2.2609572 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-11. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 125 125 125 125 125 MxSgAt= 11 MxSgA2= 11. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 121 RedAO= T EigKep= 4.23D-04 NBF= 121 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 121 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-11. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 125 125 125 125 125 MxSgAt= 11 MxSgA2= 11. 1 0.7528 1 2 3 4 5 6 7 8 9 10 11 S C H H C H H C H H H 33 13 1 1 13 1 1 13 1 1 1 0.11067 -0.01365 0.01734 0.01734 -0.00196 -0.00019 -0.00019 -0.00117 -0.00011 0.00022 0.00022 38.01382 -15.34254 77.50279 77.50938 -2.20878 -0.83641 -0.83637 -1.31768 -0.50860 0.97492 0.97486 13.56428 -5.47460 27.65492 27.65727 -0.78815 -0.29845 -0.29844 -0.47018 -0.18148 0.34788 0.34785 12.68004 -5.11772 25.85215 25.85435 -0.73677 -0.27900 -0.27898 -0.43953 -0.16965 0.32520 0.32518 1 2 3 4 5 6 7 8 9 10 11 -2.055716 -0.015986 0.002780 0.002780 0.008723 0.006953 0.006953 0.002177 0.002278 0.003359 0.003359 -2.066126 -0.023617 0.000954 0.000953 -0.004718 -0.002802 -0.002802 -0.002299 -0.001143 -0.001766 -0.001766 4.121842 0.039603 -0.003734 -0.003733 -0.004005 -0.004151 -0.004151 0.000122 -0.001135 -0.001593 -0.001593 1 2 3 4 5 6 7 8 9 10 11 0.002443 0.005766 0.009258 0.009258 -0.002604 -0.005158 -0.005158 -0.000699 -0.000690 0.000476 0.000476 -0.000166 -0.000002 -0.003981 0.003981 0.000001 -0.002864 0.002864 0.000000 0.000000 -0.000905 0.000905 0.000207 0.000002 -0.008057 0.008057 -0.000000 0.001282 -0.001282 0.000000 0.000000 -0.000201 0.000201 -0.2176 0.976 -0.0 0.976 0.2176 0.0 -0.0 0.0 1.0 -2.0667 -2.0552 4.1218 -84.732 -84.26 168.992 -30.234 -30.066 60.3 -28.263 -28.106 56.37 1 S 33 -0.4733 0.8809 -0.0 0.8809 0.4733 0.0 -0.0 0.0 1.0 -0.0267 -0.0129 0.0396 -3.585 -1.729 5.314 -1.279 -0.617 1.896 -1.196 -0.577 1.773 2 C 13 -0.2872 0.6954 0.6588 0.7203 -0.2965 0.6271 0.6314 0.6546 -0.4157 -0.0105 -0.0045 0.015 -5.604 -2.399 8.003 -2.0 -0.856 2.856 -1.869 -0.8 2.67 3 H 1 -0.2872 0.6954 -0.6587 0.7203 -0.2965 -0.6271 0.6314 0.6546 0.4157 -0.0105 -0.0045 0.015 -5.604 -2.399 8.003 -2.0 -0.856 2.856 -1.869 -0.8 2.67 4 H 1 0.1838 0.983 1.0E-4 -1.0E-4 -1.0E-4 1.0 0.983 -0.1838 1.0E-4 -0.0052 -0.004 0.0092 -0.698 -0.537 1.236 -0.249 -0.192 0.441 -0.233 -0.179 0.412 5 C 13 0.3379 0.9127 -0.2297 0.2881 0.1321 0.9485 0.896 -0.3866 -0.2183 -0.005 -0.0048 0.0099 -2.686 -2.584 5.27 -0.958 -0.922 1.88 -0.896 -0.862 1.758 6 H 1 0.338 0.9128 0.2292 -0.2879 -0.1316 0.9486 0.896 -0.3866 0.2183 -0.005 -0.0048 0.0099 -2.686 -2.584 5.269 -0.958 -0.922 1.88 -0.896 -0.862 1.758 7 H 1 0.1508 0.9886 -1.0E-4 -2.0E-4 1.0E-4 1.0 0.9886 -0.1508 2.0E-4 -0.0024 1.0E-4 0.0023 -0.323 0.016 0.306 -0.115 0.006 0.109 -0.108 0.005 0.102 8 C 13 0.1905 0.9817 -2.0E-4 0.0 2.0E-4 1.0 0.9817 -0.1905 0.0 -0.0013 -0.0011 0.0024 -0.681 -0.606 1.287 -0.243 -0.216 0.459 -0.227 -0.202 0.429 9 H 1 0.0345 0.7878 0.615 0.1962 -0.6087 0.7688 0.98 0.0941 -0.1755 -0.0019 -0.0017 0.0036 -1.015 -0.888 1.903 -0.362 -0.317 0.679 -0.338 -0.296 0.635 10 H 1 7.80017611e-01 2.53905722e-01 1.04699260e-05 1 2 3 4 5 6 7 8 9 10 11 16 6 1 1 6 1 1 6 1 1 1 -0.023202991 0.001733308 0.000000176 0.014136870 -0.036257276 -0.000000912 -0.001228605 0.013330343 -0.011482852 -0.001228848 0.013330097 0.011483194 0.015050939 0.031015302 0.000000189 -0.003359827 -0.010159665 -0.010322076 -0.003359557 -0.010159854 0.010322275 -0.020940076 -0.013449047 0.000000408 0.013277094 -0.008231987 -0.000000056 0.005427418 0.009424225 -0.011646255 0.005427582 0.009424555 0.011645909 0.036257276 0.013119232 (Enter /aplic/Gaussian/g16b01_iqtc09/g16/l716.exe) 0.7528 0.7528 0.7528 open 1 1 1 -516.766650894350 -516.766651310330 -0.000000415979 -516.766651305400 0.000000004930 -516.766651327028 -0.000000021628 -516.766651327300 -0.000000000272 -516.766651327317 -0.000000000017 -516.766651327315 0.000000000002 -516.766651327 7 0.7528 5.149638146590e+02 -1.524465624655e+03 3.408072564636e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 402653184 LenX= 348133260 LenY= 348117194 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 0.7528 (Enter /aplic/Gaussian/g16b01_iqtc09/g16/l716.exe) 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 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 -88.896422 -10.206217 -10.172113 -10.162136 -7.948724 -5.919953 -5.910241 -5.901412 -0.811541 -0.738433 -0.640698 -0.588015 -0.478427 -0.430809 -0.408851 -0.407517 -0.355549 -0.342284 -0.338853 -0.281907 -0.244445 0.027398 0.060705 0.075329 0.084576 0.086589 0.122330 0.124088 0.139076 0.149142 0.180399 0.201862 0.230124 0.235656 0.245206 0.263463 0.273978 0.295700 0.307957 0.321683 0.338354 0.389218 0.415376 0.417965 0.418699 0.446298 0.456778 0.464259 0.479905 0.513422 0.546575 0.569573 0.608154 0.669595 0.710732 0.731544 0.751203 0.764596 0.951446 1.116709 1.144537 1.250755 1.268989 1.280040 1.299859 1.303394 1.335109 1.362314 1.391756 1.394682 1.399492 1.462928 1.493682 1.515454 1.542579 1.634300 1.653501 1.703830 1.758392 1.770681 1.776709 1.804566 1.807405 1.831345 1.854507 1.856959 1.888727 1.938873 2.005982 2.008988 2.100552 2.161828 2.190664 2.201989 2.274498 2.322030 2.353461 2.412022 2.468836 2.478404 2.529790 2.542357 2.575287 2.629649 2.663379 2.671502 2.700845 2.705581 2.847668 3.081799 3.120574 3.283237 3.329642 3.329709 3.347373 3.395784 3.405214 18.393392 21.885668 22.022397 22.052012 121.126112 15.942347 15.939779 15.939173 18.471497 17.468460 17.469132 17.486449 1.507110 1.750451 1.854110 1.400570 0.909343 1.116817 1.354422 1.059286 1.196067 1.096203 1.653254 1.875630 1.870772 0.932330 1.266861 0.635615 0.600976 0.621009 0.602533 0.672401 0.653650 0.757295 0.707069 0.706976 0.690036 0.932847 1.067350 1.197443 0.796958 1.161500 1.051961 0.903500 1.372529 1.194185 1.313150 1.461293 1.212055 1.351694 2.108926 1.391764 1.790894 1.652008 1.672654 1.496953 1.299196 1.914262 2.409196 2.025947 1.946912 1.975483 2.670818 2.366819 2.189294 2.666644 2.408314 2.562248 2.640479 2.732947 2.646036 3.004351 3.425642 2.539280 3.218120 2.599895 3.248546 3.363771 2.209144 3.890579 3.851653 3.325847 2.996937 3.618187 3.579833 3.784209 3.985916 3.699487 3.976522 4.135644 5.058832 5.175905 5.055684 3.913710 3.630949 3.383631 4.081785 3.426837 3.328657 3.375657 3.742168 3.936529 3.744702 3.894445 4.075351 3.971007 3.964059 4.089066 4.026039 3.863343 4.099923 4.139493 4.179551 4.345143 4.494224 4.584624 4.583156 4.632909 4.642300 4.678528 4.693575 34.414441 55.402401 55.564663 55.617267 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 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 -88.890892 -10.206306 -10.172148 -10.162152 -7.943369 -5.906968 -5.902284 -5.898204 -0.806023 -0.726205 -0.625420 -0.578454 -0.473743 -0.429087 -0.405051 -0.400640 -0.355009 -0.340093 -0.332136 -0.231615 -0.151723 0.031045 0.066648 0.075837 0.085658 0.086778 0.124236 0.125080 0.140220 0.149572 0.182404 0.202271 0.232987 0.237407 0.249309 0.265747 0.277611 0.312871 0.318551 0.335301 0.341224 0.389606 0.417580 0.419082 0.420229 0.446680 0.457803 0.466356 0.480530 0.514903 0.550225 0.575931 0.608785 0.718640 0.729759 0.761647 0.777562 0.787470 0.968715 1.118177 1.147706 1.251063 1.269160 1.281485 1.301415 1.303388 1.337964 1.362500 1.392247 1.396814 1.400115 1.464689 1.493973 1.515727 1.542629 1.634475 1.653604 1.713476 1.761272 1.771979 1.780465 1.809087 1.809985 1.834904 1.859009 1.869529 1.891858 1.943223 2.008032 2.023291 2.102559 2.163477 2.194152 2.203129 2.274885 2.322164 2.355410 2.412632 2.469347 2.480091 2.530222 2.544176 2.577561 2.631989 2.663529 2.672023 2.701925 2.708633 2.848230 3.083794 3.120998 3.285360 3.330189 3.330704 3.347400 3.395803 3.405619 18.403760 21.885632 22.022377 22.051982 121.128955 15.942529 15.939770 15.939177 18.473204 17.469879 17.467401 17.487376 1.432179 1.649007 1.789904 1.567455 0.892786 1.110472 1.360900 1.032448 1.188778 1.076158 1.681582 1.846869 1.717084 0.799071 1.376003 0.636533 0.598781 0.620787 0.600885 0.693904 0.655884 0.756513 0.720391 0.699119 0.674854 0.872293 1.114607 1.237813 0.793048 1.026868 0.966593 1.240734 1.396573 1.199684 1.104933 1.675932 1.209092 1.343387 2.120587 1.391041 1.783575 1.659736 1.656869 1.443863 1.296314 1.921436 2.602970 1.938675 1.924384 1.967909 2.701043 2.381750 2.196972 2.665334 2.409720 2.566658 2.677259 2.734043 2.594922 3.007306 3.433056 2.540835 3.207984 2.603717 3.256661 3.352753 2.208638 3.888074 3.851144 3.017370 2.932017 3.551174 3.486650 3.982922 3.696048 3.517690 4.071685 4.441462 5.092565 5.238397 5.062848 4.248458 3.642894 3.367840 4.020928 3.521823 3.331540 3.377315 3.740853 3.943214 3.746836 3.892380 4.072129 3.969644 3.965473 4.074621 4.024242 3.866841 4.100687 4.157129 4.180467 4.344968 4.495485 4.584021 4.582288 4.634556 4.642396 4.678678 4.693835 34.412595 55.401866 55.564622 55.617233 5.149638146590D+02 1 2 3 4 5 6 7 8 9 10 11 S C H H C H H C H H H 33 13 1 1 13 1 1 13 1 1 1 0.10882 -0.01349 0.01707 0.01707 -0.00206 -0.00005 -0.00005 -0.00123 -0.00013 0.00013 0.00013 37.37612 -15.16413 76.28385 76.28853 -2.31253 -0.23498 -0.23498 -1.38119 -0.58263 0.57029 0.57029 13.33673 -5.41094 27.21997 27.22164 -0.82517 -0.08385 -0.08385 -0.49284 -0.20790 0.20349 0.20349 12.46733 -5.05821 25.44555 25.44711 -0.77138 -0.07838 -0.07838 -0.46071 -0.19434 0.19023 0.19023 1 2 3 4 5 6 7 8 9 10 11 -2.045501 -0.016608 0.003566 0.003566 0.007752 0.006019 0.006019 0.002073 0.002096 0.003145 0.003145 -2.066593 -0.026729 0.000848 0.000848 -0.003341 -0.002299 -0.002299 -0.001899 -0.001057 -0.001661 -0.001661 4.112094 0.043337 -0.004414 -0.004414 -0.004410 -0.003719 -0.003719 -0.000175 -0.001039 -0.001484 -0.001484 1 2 3 4 5 6 7 8 9 10 11 0.004879 0.001350 0.008632 0.008632 -0.002474 -0.004752 -0.004752 -0.000787 -0.000640 0.000381 0.000381 0.000014 0.000000 -0.003934 0.003934 0.000000 -0.002488 0.002488 0.000000 -0.000000 -0.000824 0.000824 0.000196 0.000002 -0.007790 0.007790 -0.000000 0.001035 -0.001035 0.000000 0.000000 -0.000116 0.000116 -0.215 0.9766 -0.0 0.9766 0.215 -0.0 0.0 0.0 1.0 -2.0677 -2.0444 4.1121 -84.772 -83.82 168.592 -30.249 -29.909 60.158 -28.277 -27.959 56.236 1 S 33 -0.1299 0.9915 -0.0 0.9915 0.1299 -0.0 0.0 0.0 1.0 -0.0269 -0.0164 0.0433 -3.611 -2.205 5.815 -1.288 -0.787 2.075 -1.204 -0.735 1.94 2 C 13 -0.2029 0.6584 0.7248 0.7298 -0.3919 0.5603 0.6529 0.6426 -0.4009 -0.0104 -0.0041 0.0145 -5.543 -2.182 7.725 -1.978 -0.779 2.756 -1.849 -0.728 2.577 3 H 1 0.203 -0.6584 0.7248 0.7297 -0.3918 -0.5603 0.6529 0.6426 0.4009 -0.0104 -0.0041 0.0145 -5.543 -2.182 7.725 -1.978 -0.779 2.756 -1.849 -0.728 2.577 4 H 1 0.0 1.0E-4 1.0 0.2082 0.9781 -1.0E-4 0.9781 -0.2082 0.0 -0.0044 -0.0039 0.0083 -0.592 -0.519 1.111 -0.211 -0.185 0.396 -0.197 -0.173 0.371 5 C 13 0.4544 0.8001 0.3916 0.0112 -0.4447 0.8956 0.8907 -0.4026 -0.2111 -0.0045 -0.0043 0.0088 -2.396 -2.275 4.672 -0.855 -0.812 1.667 -0.799 -0.759 1.558 6 H 1 0.4544 0.8 -0.3917 -0.0112 0.4448 0.8956 0.8907 -0.4026 0.2111 -0.0045 -0.0043 0.0088 -2.396 -2.275 4.672 -0.855 -0.812 1.667 -0.799 -0.759 1.558 7 H 1 0.1876 0.9823 -0.0 -0.0 0.0 1.0 0.9823 -0.1876 0.0 -0.002 -2.0E-4 0.0022 -0.275 -0.023 0.298 -0.098 -0.008 0.106 -0.092 -0.008 0.1 8 C 13 0.1916 0.9815 -1.0E-4 0.0 1.0E-4 1.0 0.9815 -0.1916 -0.0 -0.0012 -0.001 0.0022 -0.631 -0.554 1.185 -0.225 -0.198 0.423 -0.21 -0.185 0.395 9 H 1 0.0117 0.8792 0.4762 0.1876 -0.4697 0.8627 0.9822 0.0792 -0.1704 -0.0017 -0.0016 0.0033 -0.917 -0.854 1.771 -0.327 -0.305 0.632 -0.306 -0.285 0.591 10 H 1 PT239.500S Thu Dec 5 14:43:51 2024 -5.91995 -5.91024 -5.90141 -0.81154 -0.73843 -0.64070 -0.58801 -0.47843 -0.43081 -0.40885 -0.40752 -0.35555 -0.34228 -0.33885 -0.28191 -0.24445 0.02740 0.06071 0.07533 0.08458 0.08659 0.12233 0.12409 0.13908 0.14914 0.18040 0.20186 0.23012 0.23566 0.24521 0.26346 0.27398 0.29570 0.30796 0.32168 0.33835 0.38922 0.41538 0.41796 0.41870 0.44630 0.45678 0.46426 0.47990 0.51342 0.54658 0.56957 0.60815 0.66959 0.71073 0.73154 0.75120 0.76460 0.95145 1.11671 1.14454 1.25075 1.26899 1.28004 1.29986 1.30339 1.33511 1.36231 1.39176 1.39468 1.39949 1.46293 1.49368 1.51545 1.54258 1.63430 1.65350 1.70383 1.75839 1.77068 1.77671 1.80457 1.80740 1.83135 1.85451 1.85696 1.88873 1.93887 2.00598 2.00899 2.10055 2.16183 2.19066 2.20199 2.27450 2.32203 2.35346 2.41202 2.46884 2.47840 2.52979 2.54236 2.57529 2.62965 2.66338 2.67150 2.70085 2.70558 2.84767 3.08180 3.12057 3.28324 3.32964 3.32971 3.34737 3.39578 3.40521 18.39339 21.88567 22.02240 22.05201 -88.89089 -10.20631 -10.17215 -10.16215 -7.94337 -5.90697 -5.90228 -5.89820 -0.80602 -0.72620 -0.62542 -0.57845 -0.47374 -0.42909 -0.40505 -0.40064 -0.35501 -0.34009 -0.33214 -0.23161 -0.15172 0.03104 0.06665 0.07584 0.08566 0.08678 0.12424 0.12508 0.14022 0.14957 0.18240 0.20227 0.23299 0.23741 0.24931 0.26575 0.27761 0.31287 0.31855 0.33530 0.34122 0.38961 0.41758 0.41908 0.42023 0.44668 0.45780 0.46636 0.48053 0.51490 0.55022 0.57593 0.60879 0.71864 0.72976 0.76165 0.77756 0.78747 0.96872 1.11818 1.14771 1.25106 1.26916 1.28148 1.30141 1.30339 1.33796 1.36250 1.39225 1.39681 1.40012 1.46469 1.49397 1.51573 1.54263 1.63447 1.65360 1.71348 1.76127 1.77198 1.78047 1.80909 1.80998 1.83490 1.85901 1.86953 1.89186 1.94322 2.00803 2.02329 2.10256 2.16348 2.19415 2.20313 2.27489 2.32216 2.35541 2.41263 2.46935 2.48009 2.53022 2.54418 2.57756 2.63199 2.66353 2.67202 2.70193 2.70863 2.84823 3.08379 3.12100 3.28536 3.33019 3.33070 3.34740 3.39580 3.40562 18.40376 21.88563 22.02238 22.05198 8.19409947e-01 2.33735940e-01 -7.22497822e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0827 0.5941 -0.0000 2.1658 -37.9182 -34.7139 -32.2321 -0.0213 0.0000 0.0001 -2.9634 0.2408 2.7226 -0.0213 0.0000 0.0001 9.8648 -0.5524 -0.0010 4.4161 -4.1175 -0.0004 -0.1976 0.4923 -0.0004 -0.0001 -645.8459 -96.8476 -58.0089 8.0952 0.0019 3.2933 0.0003 0.0018 0.0002 -125.9767 -112.5277 -23.3260 0.0003 0.0008 2.6391 0 -516.7666513 0.752847 0. 0.750004 7.519E-9 2.824E-5 -2.2032412,0.1790454,2.0241958,-0.0158176,0.000033,0.0000661 C01 [X(C3H7S1)] 0.8194099 0.2337359 -0.0000072 -0.000055275 -0.000030972 -0.000000041 0.000093258 0.000085797 0.000000055 -0.000006219 -0.000021194 0.000010612 -0.000006182 -0.000021194 -0.000010646 -0.000050206 -0.000013214 0.000000045 0.000005362 0.000005170 -0.000002378 0.000005366 0.000005166 0.000002384 0.000042460 0.000002953 -0.000000029 -0.000016015 -0.000007372 -0.000000002 -0.000006265 -0.000002564 0.000001763 -0.000006284 -0.000002575 -0.000001763 68.0971 AuxInfo=1/0/N:2;5;8;1;3;4;6;7;9;10;11/rA:11nS0C0H0H0C0H0H0C0H0H0H0/rB:;;;;;;;;;;/rC:-1.8643,-.0379,0;-.1415,.5538,0;-.0441,1.2125,-.8714;-.0441,1.2125,.8714;.9343,-.5277,0;.7999,-1.1672,-.8765;.8,-1.1672,.8765;2.3405,.072,0;3.101,-.7122,0;2.5069,.6955,-.883;2.5069,.6955,.8829; Gaussian 16 GINC-G12NODEAG1 ROOT Title Card Required ES64L-G16RevB.01 UB3LYP TZVP Freq #PGeom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/TZVP Freq 0 0 0 0 0 0 0 0 0 0 0 68.0971 AuxInfo=1/0/N:2;5;8;1;3;4;6;7;9;10;11/rA:11nS0C0H0H0C0H0H0C0H0H0H0/rB:;;;;;;;;;;/rC:-1.8643,-.0379,0;-.1415,.5538,0;-.0441,1.2125,-.8714;-.0441,1.2125,.8714;.9343,-.5277,0;.7999,-1.1672,-.8765;.8,-1.1672,.8765;2.3405,.072,0;3.101,-.7122,0;2.5069,.6955,-.883;2.5069,.6955,.8829; Title Card Required Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 32 12 1 1 12 1 1 12 1 1 1 31.9720718 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 1 1 0 1 1 0 1 1 1 13.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /aplic/Gaussian/g16b01_iqtc09/g16/l101.exe) Structure from the checkpoint file: "/scratch/3306202.1.iqtc12.q/Gau-864451.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 2 2 2 5 5 5 8 8 8 2 3 4 5 6 7 8 9 10 11 1.8216 1.0967 1.0967 1.5254 1.0932 1.0932 1.5288 1.0923 1.0937 1.0937 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 1 3 3 4 2 2 2 6 6 7 5 5 5 9 9 10 2 2 2 2 2 2 5 5 5 5 5 5 8 8 8 8 8 8 3 4 5 4 5 5 6 7 8 7 8 8 9 10 11 10 11 11 106.2039 106.2035 115.8912 105.2362 111.2981 111.298 109.1497 109.1497 111.749 106.5944 110.028 110.0281 111.0242 111.3229 111.323 107.6597 107.6597 107.6714 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 1 3 3 3 4 4 4 2 2 2 6 6 6 7 7 7 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 7 8 6 7 8 6 7 8 9 10 11 9 10 11 9 10 11 58.0719 -58.0714 -179.9998 -63.405 -179.5482 58.5234 179.5482 63.4049 -58.5234 -180.0 -60.0722 60.0722 -58.5782 61.3496 -178.5061 58.5782 178.5061 -61.3496 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00229 0.00301 0.01829 0.03661 0.03882 0.04241 0.04563 0.04575 0.07044 0.10319 0.11873 0.12325 0.13838 0.14355 0.16044 0.17069 0.18686 0.22852 0.28346 0.30332 0.31925 0.32717 0.32965 0.33037 0.33238 0.33774 0.34255 Angle between quadratic step and forces= 37.50 degrees. 1 2 0.00019189 0.00000004 0.00000003 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 3.44232 2.07243 2.07243 2.88267 2.06591 2.06591 2.88893 2.06422 2.06676 2.06676 1.85361 1.85360 2.02268 1.83672 1.94252 1.94252 1.90502 1.90502 1.95039 1.86042 1.92035 1.92035 1.93774 1.94295 1.94295 1.87902 1.87902 1.87922 1.01355 -1.01354 -3.14159 -1.10663 -3.13371 1.02143 3.13371 1.10662 -1.02143 -3.14159 -1.04846 1.04846 -1.02238 1.07075 -3.11552 1.02238 3.11552 -1.07075 0.00006 -0.00002 -0.00002 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00004 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00001 -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 0.00049 -0.00010 -0.00010 -0.00008 -0.00001 -0.00001 0.00010 -0.00003 -0.00001 -0.00001 -0.00008 -0.00008 -0.00034 0.00032 0.00011 0.00011 0.00003 0.00003 0.00008 0.00008 -0.00010 -0.00010 -0.00014 -0.00004 -0.00004 0.00010 0.00010 0.00004 0.00006 -0.00006 -0.00000 0.00033 0.00021 0.00027 -0.00021 -0.00033 -0.00027 0.00000 0.00000 -0.00000 0.00002 0.00002 0.00001 -0.00002 -0.00001 -0.00002 0.00049 -0.00010 -0.00010 -0.00008 -0.00001 -0.00001 0.00010 -0.00003 -0.00001 -0.00001 -0.00008 -0.00008 -0.00034 0.00032 0.00011 0.00011 0.00003 0.00003 0.00008 0.00008 -0.00010 -0.00010 -0.00014 -0.00004 -0.00004 0.00010 0.00010 0.00004 0.00006 -0.00006 -0.00000 0.00033 0.00021 0.00027 -0.00021 -0.00033 -0.00027 0.00000 0.00000 -0.00000 0.00002 0.00002 0.00001 -0.00002 -0.00001 -0.00002 3.44281 2.07233 2.07233 2.88259 2.06590 2.06590 2.88903 2.06419 2.06674 2.06674 1.85353 1.85352 2.02234 1.83704 1.94263 1.94263 1.90505 1.90505 1.95047 1.86050 1.92025 1.92025 1.93759 1.94291 1.94291 1.87912 1.87912 1.87926 1.01360 -1.01360 -3.14159 -1.10629 -3.13350 1.02170 3.13349 1.10629 -1.02170 -3.14159 -1.04845 1.04845 -1.02237 1.07077 -3.11551 1.02237 3.11551 -1.07077 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000014 0.000721 0.000192 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.910236e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 2 2 2 5 5 5 8 8 8 2 3 4 5 6 7 8 9 10 11 1.8216 1.0967 1.0967 1.5254 1.0932 1.0932 1.5288 1.0923 1.0937 1.0937 -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 1 1 1 3 3 4 2 2 2 6 6 7 5 5 5 9 9 10 2 2 2 2 2 2 5 5 5 5 5 5 8 8 8 8 8 8 3 4 5 4 5 5 6 7 8 7 8 8 9 10 11 10 11 11 106.2039 106.2035 115.8912 105.2362 111.2981 111.298 109.1497 109.1497 111.749 106.5944 110.028 110.0281 111.0242 111.3229 111.323 107.6597 107.6597 107.6714 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 1 3 3 3 4 4 4 2 2 2 6 6 6 7 7 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 6 7 8 6 7 8 6 7 8 9 10 11 9 10 11 9 10 58.0719 -58.0714 -179.9998 -63.405 -179.5482 58.5234 179.5482 63.4049 -58.5234 -180.0 -60.0722 60.0722 -58.5782 61.3496 -178.5061 58.5782 178.5061 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F 11 11 11 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0058281127 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 0.000000 1.821597 0.000000 2.374000 1.096682 0.000000 2.373995 1.096683 1.742862 0.000000 2.841119 1.525445 2.178297 2.178297 0.000000 3.023518 2.148546 2.524903 3.070887 1.093231 0.000000 3.023514 2.148546 3.070887 2.524902 1.093231 1.752988 0.000000 4.206218 2.528299 2.783244 2.783243 1.528754 2.162638 2.162638 0.000000 5.010822 3.480811 3.788814 3.788813 2.174511 2.503979 2.503979 1.092339 0.000000 4.519389 2.795279 2.602887 3.138912 2.179258 2.526542 3.078806 1.093681 1.764704 0.000000 4.519387 2.795279 3.138912 2.602886 2.179258 3.078806 2.526542 1.093681 1.764704 1.765918 0.000000 26.7139849 2.3626061 2.2609572 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 121 RedAO= T EigKep= 4.23D-04 NBF= 121 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 121 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-11. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 125 125 125 125 125 MxSgAt= 11 MxSgA2= 11. 1 open 1 1 1 -516.766651327319 -516.766651327 1 0.7528 5.149638136465e+02 -1.524465625044e+03 3.408072578647e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 402653184 LenX= 348133260 LenY= 348117194 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 0.7528 Using compressed storage, NAtomX= 11. Will process 12 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2099, EpsInf= 2.0232) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-07 RMS, and 1.0D-06 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 3265 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=62084285. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 7381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 402653184 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 1.14D-12 2.78D-08 XBig12= 9.71D+01 3.44D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 1.14D-12 2.78D-08 XBig12= 8.60D+00 6.22D-01. 33 vectors produced by pass 2 Test12= 1.14D-12 2.78D-08 XBig12= 2.27D-01 1.09D-01. 33 vectors produced by pass 3 Test12= 1.14D-12 2.78D-08 XBig12= 1.59D-03 9.38D-03. 33 vectors produced by pass 4 Test12= 1.14D-12 2.78D-08 XBig12= 8.38D-06 4.40D-04. 19 vectors produced by pass 5 Test12= 1.14D-12 2.78D-08 XBig12= 7.33D-08 3.67D-05. 4 vectors produced by pass 6 Test12= 1.14D-12 2.78D-08 XBig12= 3.00D-10 2.29D-06. 3 vectors produced by pass 7 Test12= 1.14D-12 2.78D-08 XBig12= 1.67D-12 1.75D-07. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 191 with 36 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 59.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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 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 -88.896422 -10.206217 -10.172113 -10.162136 -7.948723 -5.919953 -5.910241 -5.901412 -0.811541 -0.738433 -0.640698 -0.588015 -0.478427 -0.430809 -0.408851 -0.407517 -0.355549 -0.342284 -0.338853 -0.281907 -0.244445 0.027398 0.060705 0.075329 0.084576 0.086589 0.122330 0.124088 0.139076 0.149142 0.180399 0.201862 0.230124 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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 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 -88.890891 -10.206306 -10.172148 -10.162152 -7.943369 -5.906968 -5.902283 -5.898204 -0.806023 -0.726204 -0.625420 -0.578454 -0.473743 -0.429087 -0.405051 -0.400640 -0.355009 -0.340093 -0.332136 -0.231615 -0.151723 0.031045 0.066648 0.075837 0.085658 0.086778 0.124236 0.125080 0.140220 0.149572 0.182404 0.202271 0.232987 0.237407 0.249309 0.265747 0.277611 0.312871 0.318551 0.335301 0.341224 0.389606 0.417580 0.419082 0.420229 0.446680 0.457803 0.466356 0.480530 0.514903 0.550225 0.575931 0.608785 0.718640 0.729759 0.761647 0.777562 0.787470 0.968715 1.118177 1.147706 1.251063 1.269160 1.281485 1.301415 1.303388 1.337964 1.362500 1.392247 1.396814 1.400115 1.464689 1.493973 1.515727 1.542629 1.634475 1.653604 1.713476 1.761272 1.771979 1.780465 1.809087 1.809985 1.834904 1.859009 1.869529 1.891858 1.943223 2.008032 2.023291 2.102559 2.163477 2.194152 2.203129 2.274885 2.322164 2.355410 2.412632 2.469347 2.480091 2.530222 2.544176 2.577561 2.631989 2.663529 2.672023 2.701925 2.708633 2.848230 3.083794 3.120998 3.285360 3.330189 3.330704 3.347400 3.395803 3.405619 18.403760 21.885632 22.022377 22.051982 121.128955 15.942529 15.939770 15.939177 18.473204 17.469879 17.467401 17.487376 1.432179 1.649007 1.789904 1.567456 0.892786 1.110472 1.360900 1.032448 1.188778 1.076158 1.681583 1.846869 1.717084 0.799071 1.376003 0.636533 0.598781 0.620787 0.600885 0.693904 0.655884 0.756513 0.720391 0.699119 0.674854 0.872293 1.114607 1.237813 0.793048 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-0.215 0.9766 -0.0 0.9766 0.215 -0.0 0.0 0.0 1.0 -2.0677 -2.0444 4.1121 -84.772 -83.82 168.592 -30.249 -29.909 60.158 -28.277 -27.959 56.236 1 S 33 -0.1299 0.9915 -0.0 0.9915 0.1299 -0.0 0.0 0.0 1.0 -0.0269 -0.0164 0.0433 -3.611 -2.205 5.815 -1.288 -0.787 2.075 -1.204 -0.735 1.94 2 C 13 -0.2029 0.6584 0.7248 0.7298 -0.3919 0.5603 0.6529 0.6426 -0.4009 -0.0104 -0.0041 0.0145 -5.543 -2.182 7.725 -1.978 -0.779 2.756 -1.849 -0.728 2.577 3 H 1 0.203 -0.6584 0.7248 0.7297 -0.3918 -0.5603 0.6529 0.6426 0.4009 -0.0104 -0.0041 0.0145 -5.543 -2.182 7.725 -1.978 -0.779 2.756 -1.849 -0.728 2.577 4 H 1 0.0 1.0E-4 1.0 0.2082 0.9781 -1.0E-4 0.9781 -0.2082 0.0 -0.0044 -0.0039 0.0083 -0.592 -0.519 1.111 -0.211 -0.185 0.396 -0.197 -0.173 0.371 5 C 13 0.4544 0.8001 0.3916 0.0112 -0.4447 0.8956 0.8907 -0.4026 -0.2111 -0.0045 -0.0043 0.0088 -2.396 -2.275 4.672 -0.855 -0.812 1.667 -0.799 -0.759 1.558 6 H 1 0.4544 0.8 -0.3917 -0.0112 0.4448 0.8956 0.8907 -0.4026 0.2111 -0.0045 -0.0043 0.0088 -2.396 -2.275 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