Gaussian 16 GINC-HAMILTON36 ALCAMI Optimization Isoprocarb CONF12 gas EM64L-G16RevC.01 17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 29 29 52 52 398 (5D, 7F) 6-311+G(d,p) 81 81 C1[X(C11H15NO2)] C1[X(C11H15NO2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 178.12319999999994 0 1 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;3;1;2;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nO0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7421,.1943,-.6519;1.6954,1.0959,1.1974;2.915,-.0301,-.3643;-1.1794,-1.921,-.1786;-1.472,-.4406,-.0535;-.1109,-2.4277,.7914;-.8771,-2.3355,-1.6187;-.528,.5616,-.2655;-2.7637,-.0295,.2694;-.8514,1.9052,-.1627;-3.1047,1.3077,.3836;-2.1429,2.2803,.164;1.7866,.484,.1693;4.2086,.1176,.2483;-2.1103,-2.4245,.1014;-.1223,-3.5187,.8169;-.2891,-2.0699,1.8052;.8945,-2.1269,.5007;.0568,-1.9049,-1.9769;-1.6713,-2.02,-2.2955;-.7906,-3.4212,-1.6905;-3.5202,-.7864,.4397;-.0947,2.6572,-.3401;-4.1179,1.5874,.6394;-2.3927,3.3295,.2467;2.8452,-.5195,-1.2391;4.1022,.6758,1.1738;4.8965,.6613,-.4012;4.6486,-.8523,.4842; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6488756/Gau-520879.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6488756/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Isoprocarb CONF12 gas 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 9 9 10 10 11 11 12 14 14 14 8 13 13 13 14 26 5 6 7 15 8 9 16 17 18 19 20 21 10 11 22 12 23 12 24 25 27 28 29 1.3775 1.3598 1.1999 1.35 1.4389 1.0048 1.5142 1.5295 1.5287 1.0947 1.393 1.3935 1.0913 1.0898 1.089 1.089 1.0902 1.0915 1.3858 1.3848 1.0835 1.384 1.0814 1.3853 1.0818 1.0817 1.0861 1.0911 1.0909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 8 13 13 14 5 5 5 6 6 7 4 4 8 4 4 4 16 16 17 4 4 4 19 19 20 1 1 5 5 5 11 8 8 12 9 9 12 10 10 11 1 1 2 3 3 3 27 27 28 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 13 14 26 26 6 7 15 7 15 15 8 9 9 16 17 18 17 18 18 19 20 21 20 21 21 5 10 10 11 22 22 12 23 23 12 24 24 11 25 25 2 3 3 27 28 29 28 29 29 118.8199 122.9653 118.13 118.8905 113.9844 112.4028 105.3162 111.6816 106.2274 106.5269 124.0491 119.1246 116.8162 109.8 111.532 112.5928 107.7433 106.9789 107.9739 111.8572 111.2431 110.3236 107.821 107.6834 107.7426 118.4006 119.6367 121.884 122.1607 118.5231 119.3155 119.8668 119.9188 120.2143 119.5963 119.9858 120.4175 119.6745 119.762 120.5635 124.5892 108.7998 126.6108 109.1147 111.3791 111.3084 108.237 108.1905 108.5104 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 13 13 8 8 14 14 26 26 13 13 13 26 26 26 6 6 7 7 15 15 5 5 5 7 7 7 15 15 15 5 5 5 6 6 6 15 15 15 4 4 9 9 4 4 8 8 1 1 5 5 5 5 22 22 8 8 23 23 9 9 24 24 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 8 8 13 13 13 13 13 13 14 14 14 14 14 14 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 5 10 2 3 1 2 1 2 27 28 29 27 28 29 8 9 8 9 8 9 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 1 10 1 10 11 22 11 22 12 23 12 23 12 24 12 24 11 25 11 25 10 25 10 25 -117.2279 65.9357 -3.3648 176.4867 179.012 -1.1403 0.4037 -179.7486 0.8173 -118.6125 120.1458 179.4156 59.9858 -61.2559 61.0764 -120.119 -67.2962 111.5084 177.1146 -4.0808 166.4486 47.0915 -74.475 -64.8125 175.8304 54.264 50.9435 -68.4136 170.0199 66.9783 -53.667 -173.1816 -62.5929 176.7618 57.2472 -178.1657 61.1889 -58.3256 2.0248 178.7864 -176.8051 -0.0434 -179.1925 1.0856 -0.3023 179.9758 176.9748 -2.8847 0.2522 -179.6073 0.4356 -179.7922 -179.8446 -0.0724 -0.1195 179.8132 179.7396 -0.3277 -0.2147 179.8532 -179.9859 0.082 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 412 A 398 A 624 412 915.4061698758 29 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. One-electron integral symmetry used in STVInt NBasis= 398 RedAO= T EigKep= 1.60D-06 NBF= 398 NBsUse= 397 1.00D-06 EigRej= 9.75D-07 NBFU= 397 Berny optimization. local minimum Step number 33 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00025 0.00232 0.00281 0.00342 0.00475 0.00808 0.01333 0.01678 0.02214 0.02230 0.02243 0.02264 0.02281 0.02287 0.02293 0.02557 0.03059 0.04407 0.04948 0.05513 0.05560 0.05622 0.05644 0.05851 0.07675 0.07860 0.08193 0.13907 0.15424 0.15891 0.15930 0.15958 0.15986 0.16000 0.16002 0.16022 0.16033 0.16060 0.16157 0.17248 0.17655 0.18792 0.19612 0.20192 0.21378 0.21838 0.22648 0.23509 0.24971 0.25686 0.27606 0.29511 0.30126 0.30551 0.33896 0.34293 0.34595 0.34651 0.34738 0.34820 0.34891 0.35166 0.35453 0.35584 0.35649 0.35787 0.35819 0.35882 0.37365 0.39593 0.42958 0.45240 0.46097 0.47422 0.47996 0.48286 0.49990 0.51476 0.54388 0.58470 1.03602 -7.03905617e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2.64347 2.60470 2.28171 2.56599 2.74689 1.90400 2.87486 2.90967 2.90963 2.07077 2.64368 2.64708 2.06777 2.06462 2.06194 2.06249 2.06579 2.06800 2.62656 2.63141 2.05073 2.62841 2.04535 2.63248 2.04847 2.04792 2.05845 2.06983 2.06202 2.06996 2.12327 2.04610 2.09378 1.97189 1.95855 1.84578 1.94530 1.86480 1.86904 2.15450 2.09382 2.03485 1.91913 1.94069 1.94750 1.88915 1.87913 1.88614 1.93516 1.93760 1.92459 1.88688 1.89041 1.88767 2.06592 2.08035 2.13541 2.12973 2.06863 2.08481 2.08913 2.07826 2.11571 2.09093 2.09288 2.09937 2.08629 2.09218 2.10471 2.17941 1.89942 2.20410 1.89718 1.95620 1.91034 1.89257 1.90226 1.90456 -2.05709 1.14195 -0.00735 3.11085 3.05493 -0.11046 0.12730 -3.03810 0.54664 -1.54502 2.62257 -2.81464 1.37689 -0.73871 1.07044 -2.07813 -1.14688 1.98774 3.10431 -0.04426 2.96809 0.87605 -1.23122 -1.09080 3.10035 0.99308 0.94551 -1.14652 3.02939 1.13347 -0.96430 -3.05608 -1.09803 3.08738 0.99560 -3.13176 1.05366 -1.03812 0.05645 3.13868 -3.07838 0.00384 3.14143 0.00387 -0.00667 3.13896 3.08428 -0.07130 0.00252 3.13013 0.00313 -3.13700 3.14065 0.00052 -0.00625 3.13509 -3.13355 0.00778 0.00351 -3.13782 -3.13955 0.00230 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00002 0.00004 -0.00002 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 0.00002 -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 -0.00001 -0.00001 0.00002 -0.00007 0.00005 -0.00001 0.00000 0.00002 0.00001 -0.00018 -0.00019 0.00012 0.00012 0.00007 0.00008 -0.00003 -0.00003 0.00040 0.00041 0.00037 0.00051 0.00052 0.00048 -0.00009 -0.00007 -0.00008 -0.00006 -0.00008 -0.00006 -0.00000 -0.00000 -0.00000 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 0.00004 0.00005 0.00002 0.00004 -0.00005 -0.00002 -0.00003 -0.00001 -0.00003 -0.00002 -0.00004 -0.00003 0.00003 0.00001 0.00000 -0.00002 0.00004 0.00001 0.00003 -0.00000 -0.00003 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0.00004 0.00006 0.00003 0.00005 0.00003 0.00005 0.00010 0.00010 0.00011 0.00011 0.00011 0.00012 0.00011 0.00011 0.00012 0.00003 0.00003 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00001 0.00002 -0.00001 -0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 2.64347 2.60469 2.28172 2.56598 2.74689 1.90400 2.87486 2.90967 2.90963 2.07077 2.64368 2.64707 2.06777 2.06462 2.06194 2.06249 2.06579 2.06799 2.62656 2.63141 2.05073 2.62841 2.04535 2.63247 2.04847 2.04792 2.05845 2.06983 2.06201 2.06998 2.12328 2.04611 2.09379 1.97187 1.95856 1.84578 1.94530 1.86480 1.86903 2.15450 2.09382 2.03485 1.91913 1.94068 1.94749 1.88915 1.87914 1.88614 1.93517 1.93759 1.92458 1.88688 1.89042 1.88767 2.06590 2.08037 2.13541 2.12973 2.06863 2.08481 2.08912 2.07827 2.11571 2.09093 2.09288 2.09937 2.08629 2.09218 2.10471 2.17941 1.89942 2.20409 1.89719 1.95622 1.91032 1.89256 1.90227 1.90456 -2.05729 1.14174 -0.00729 3.11092 3.05499 -0.11041 0.12723 -3.03816 0.54703 -1.54463 2.62297 -2.81412 1.37740 -0.73818 1.07048 -2.07807 -1.14684 1.98779 3.10434 -0.04421 2.96819 0.87615 -1.23111 -1.09069 3.10046 0.99320 0.94562 -1.14641 3.02951 1.13350 -0.96427 -3.05605 -1.09800 3.08742 0.99565 -3.13172 1.05369 -1.03808 0.05646 3.13869 -3.07839 0.00384 3.14141 0.00385 -0.00667 3.13896 3.08428 -0.07130 0.00252 3.13013 0.00314 -3.13700 3.14066 0.00052 -0.00624 3.13509 -3.13354 0.00779 0.00350 -3.13783 -3.13956 0.00230 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000001 0.000761 0.000150 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.417114e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 9 9 10 10 11 11 12 14 14 14 8 13 13 13 14 26 5 6 7 15 8 9 16 17 18 19 20 21 10 11 22 12 23 12 24 25 27 28 29 1.3989 1.3783 1.2074 1.3579 1.4536 1.0076 1.5213 1.5397 1.5397 1.0958 1.399 1.4008 1.0942 1.0926 1.0911 1.0914 1.0932 1.0943 1.3899 1.3925 1.0852 1.3909 1.0824 1.393 1.084 1.0837 1.0893 1.0953 1.0912 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 8 13 13 14 5 5 5 6 6 7 4 4 8 4 4 4 16 16 17 4 4 4 19 19 20 1 1 5 5 5 11 8 8 12 9 9 12 10 10 11 1 1 2 3 3 3 27 27 28 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 13 14 26 26 6 7 15 7 15 15 8 9 9 16 17 18 17 18 18 19 20 21 20 21 21 5 10 10 11 22 22 12 23 23 12 24 24 11 25 25 2 3 3 27 28 29 28 29 29 118.6001 121.6545 117.2327 119.9647 112.9809 112.2166 105.7555 111.4573 106.8449 107.0881 123.4436 119.967 116.5883 109.9579 111.1931 111.5835 108.2403 107.6663 108.0678 110.8765 111.0161 110.2708 108.1102 108.3128 108.1555 118.3687 119.1952 122.3501 122.0245 118.524 119.451 119.6982 119.0757 121.2211 119.8017 119.9134 120.2849 119.5356 119.8732 120.5912 124.8708 108.8286 126.2855 108.7003 112.0822 109.4545 108.4361 108.9913 109.1235 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 13 13 8 8 14 14 26 26 13 13 13 26 26 26 6 6 7 7 15 15 5 5 5 7 7 7 15 15 15 5 5 5 6 6 6 15 15 15 4 4 9 9 4 4 8 8 1 1 5 5 5 5 22 22 8 8 23 23 9 9 24 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 8 8 13 13 13 13 13 13 14 14 14 14 14 14 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 5 10 2 3 1 2 1 2 27 28 29 27 28 29 8 9 8 9 8 9 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 1 10 1 10 11 22 11 22 12 23 12 23 12 24 12 24 11 25 11 25 10 25 10 -117.8625 65.429 -0.4214 178.2387 175.0346 -6.3291 7.2936 -174.0702 31.3201 -88.523 150.2623 -161.2671 78.8899 -42.3249 61.3316 -119.0681 -65.7112 113.889 177.8637 -2.5361 170.0588 50.1938 -70.5438 -62.4981 177.6369 56.8993 54.174 -65.691 173.5714 64.9428 -55.2506 -175.1007 -62.9127 176.894 57.0438 -179.4366 60.37 -59.4801 3.2344 179.833 -176.3784 0.2202 179.9909 0.2219 -0.3821 179.8489 176.7159 -4.085 0.1444 179.3435 0.1793 -179.737 179.9462 0.0299 -0.358 179.6272 -179.5394 0.4458 0.201 -179.7841 -179.8831 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0265644886 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.12319999999994 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5.070788 6.323823 4.930537 7.006711 5.425105 7.378261 6.675233 2.586579 1.089287 6.940041 5.690300 5.125185 4.076868 5.591539 7.175788 6.785033 7.812393 5.060903 8.392686 7.261452 2.974945 0.000000 4.104207 3.291860 2.123603 6.650409 6.399526 6.082083 6.698277 5.275364 7.594034 5.595212 7.837394 6.941286 2.991908 1.095305 7.719709 6.741854 6.339915 5.039703 5.776359 7.397768 7.240796 8.498916 4.989214 8.877485 7.422395 2.657229 1.772250 0.000000 4.290526 3.809454 2.088089 6.249999 6.412994 5.422919 6.205138 5.583687 7.733830 6.286611 8.272260 7.631609 3.295260 1.091171 7.276087 5.830377 5.795614 4.335979 5.325551 7.066284 6.496463 8.486042 5.948763 9.338498 8.303148 2.424066 1.775049 1.781413 0.000000 C11H15NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.12319999999994 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;3;1;2;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nO0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7196,-.1002,-.6907;-1.7015,-1.3133,.9901;-2.9286,-.0105,-.4379;1.1474,1.9326,.2095;1.4914,.4576,.0668;.0527,2.1957,1.2598;.7989,2.5825,-1.1421;.569,-.5137,-.3367;2.7919,.0131,.3374;.909,-1.8555,-.4628;3.1536,-1.3265,.2209;2.2071,-2.267,-.1793;-1.7872,-.5619,.0488;-4.2364,-.3901,.0707;2.0602,2.4171,.5739;-.0317,3.2699,1.4503;.2841,1.6981,2.2046;-.9222,1.8419,.9208;-.1123,2.1496,-1.5584;1.6052,2.4381,-1.866;.6422,3.6583,-1.0164;3.5337,.7408,.6505;.1501,-2.5639,-.7688;4.1692,-1.6335,.4431;2.4737,-3.3134,-.2708;-2.8555,.5267,-1.2871;-4.1385,-.6552,1.1227;-4.6532,-1.2493,-.4657;-4.921,.4546,-.0204; 1.0043447 0.5225229 0.3900020 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 412 412 412 412 412 MxSgAt= 29 MxSgA2= 29. 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. One-electron integral symmetry used in STVInt NBasis= 398 RedAO= T EigKep= 1.00D-06 NBF= 398 NBsUse= 398 1.00D-06 EigRej= -1.00D+00 NBFU= 398 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 412 412 412 412 412 MxSgAt= 29 MxSgA2= 29. 1 -4.88370303e-01 7.00760918e-01 -6.13886400e-01 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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001511394 -0.007683471 -0.011617329 -0.000021366 0.007128094 0.013566772 0.003359443 -0.003082725 -0.003989967 -0.002570536 -0.001359022 0.001083132 -0.000308208 -0.002483870 -0.000077318 0.003117445 -0.001840023 0.002760924 0.001064392 -0.001868833 -0.004453494 -0.007632962 0.002780680 0.001792878 -0.004343213 -0.003168860 0.001281506 0.002886534 0.004388820 -0.001751913 -0.004940367 0.001201362 0.001047679 -0.001128582 0.005327190 0.000662870 0.004153348 -0.001258260 -0.002871671 0.007371868 0.000772427 0.003412316 -0.000912420 -0.000203876 0.000316954 -0.000090948 -0.002194787 -0.000113876 -0.000485376 0.001060442 0.001675717 0.001460494 0.002288563 -0.001217732 0.001911798 0.002039263 0.000376143 -0.001610753 0.000880715 -0.001045037 0.000164142 -0.002212377 0.000126169 -0.000851562 -0.000942676 0.000094473 0.001979594 -0.000934625 0.000187145 -0.001475534 0.000455211 0.000431714 -0.000343918 0.001542854 0.000114814 -0.002345076 -0.000775062 -0.002074649 -0.001572329 0.001125469 0.001520735 0.001122096 0.001261836 -0.001625702 0.000530601 -0.002244460 0.000386745 0.013566772 0.003189797 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -633.634794452268 -633.634795102319 -0.000000650051 -633.634795103488 -0.000000001168 -633.634795110275 -0.000000006787 -633.634795110350 -0.000000000075 -633.634795110473 -0.000000000122 -633.634795110486 -0.000000000013 -633.634795110498 -0.000000000012 -633.634795110 8 6.309284746555e+02 -3.298230063806e+03 1.122855269274e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415230070 LenY= 1415059885 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT69131.500S 2024-09-17T03:27:39.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.045272 -0.277339 -0.316076 0.222519 0.968273 -0.551071 -0.521163 -0.918003 0.005366 -0.053503 -0.307455 -0.047156 -0.093703 -0.237110 0.111430 0.136442 0.153608 0.145159 0.144075 0.137901 0.132421 0.112116 0.127864 0.121542 0.125069 0.262716 0.177635 0.141442 0.142271 -0.00000 -19.17202 -19.10214 -14.35103 -10.32603 -10.23582 -10.21318 -10.18483 -10.18344 -10.17688 -10.17631 -10.17596 -10.17461 -10.15768 -10.15684 -1.11791 -1.03063 -0.94200 -0.86417 -0.80557 -0.76141 -0.74101 -0.71640 -0.68479 -0.64132 -0.62305 -0.60040 -0.58041 -0.55345 -0.50169 -0.49757 -0.48918 -0.46956 -0.46179 -0.44742 -0.43728 -0.43488 -0.42863 -0.41927 -0.41304 -0.40634 -0.38807 -0.38326 -0.36415 -0.36307 -0.34320 -0.33974 -0.33312 -0.31397 -0.29251 -0.27329 -0.25363 -0.24532 -0.01570 -0.01313 -0.00589 0.00578 0.01396 0.01894 0.02872 0.03207 0.03585 0.03674 0.04327 0.05279 0.05526 0.06071 0.06534 0.06888 0.07190 0.07747 0.09086 0.09186 0.09387 0.10144 0.11006 0.11287 0.11570 0.12100 0.12186 0.12830 0.12934 0.13481 0.14523 0.14764 0.15353 0.15656 0.15823 0.16742 0.16879 0.17746 0.18096 0.18608 0.19019 0.19303 0.19793 0.20118 0.20204 0.20716 0.20949 0.21045 0.21334 0.22441 0.22616 0.22636 0.23478 0.23764 0.24190 0.24926 0.24998 0.25176 0.25971 0.26244 0.26333 0.26516 0.27364 0.27901 0.28381 0.28821 0.29776 0.29998 0.30837 0.31083 0.31830 0.32077 0.32941 0.33457 0.34006 0.35087 0.35998 0.37234 0.37493 0.38354 0.38845 0.40168 0.40736 0.42356 0.42824 0.43558 0.44135 0.45230 0.46107 0.47960 0.48279 0.50485 0.51835 0.52635 0.53505 0.53859 0.54866 0.55274 0.55763 0.56774 0.57756 0.58256 0.59112 0.60321 0.61206 0.61633 0.62666 0.63646 0.64650 0.65415 0.65895 0.66276 0.67613 0.67641 0.68563 0.68996 0.69769 0.70031 0.70343 0.71333 0.72306 0.72452 0.72703 0.73633 0.74406 0.75742 0.77584 0.77844 0.78526 0.79852 0.80746 0.83248 0.84283 0.84818 0.86223 0.87569 0.88079 0.89492 0.90714 0.92464 0.93220 0.94666 0.98171 0.98914 0.99747 1.00909 1.02952 1.03937 1.04610 1.05281 1.08487 1.09231 1.11678 1.12845 1.13413 1.14565 1.15548 1.18414 1.20371 1.21007 1.23635 1.24812 1.25206 1.28333 1.29596 1.31147 1.33218 1.33677 1.36894 1.41706 1.43102 1.44782 1.46310 1.47264 1.48342 1.48969 1.49477 1.50626 1.52036 1.52624 1.53572 1.54656 1.55262 1.55979 1.57037 1.57334 1.57807 1.59276 1.60289 1.62660 1.63148 1.64116 1.65271 1.65506 1.68067 1.69325 1.70184 1.72264 1.72684 1.74380 1.74774 1.75360 1.76393 1.77135 1.77902 1.79422 1.79859 1.82056 1.83070 1.85610 1.85691 1.89245 1.90188 1.92490 1.93033 1.93368 1.94934 1.96549 1.96768 1.99489 2.01162 2.02728 2.03289 2.04928 2.05791 2.07348 2.08207 2.10543 2.11754 2.13193 2.14263 2.17264 2.20523 2.24116 2.26312 2.29190 2.30541 2.31526 2.34799 2.38981 2.39442 2.39749 2.40462 2.40511 2.42923 2.46106 2.48454 2.49466 2.51560 2.51829 2.53199 2.53925 2.55804 2.56063 2.58172 2.59542 2.62452 2.62721 2.63903 2.65817 2.68285 2.69982 2.70665 2.70807 2.71999 2.73412 2.75523 2.75555 2.76535 2.77702 2.78427 2.78677 2.81014 2.82421 2.83439 2.85018 2.86495 2.89572 2.89954 2.92023 2.92643 2.93105 2.93619 2.95247 2.99089 3.00453 3.03482 3.08290 3.10147 3.12421 3.13476 3.17383 3.19355 3.22168 3.29079 3.35173 3.37464 3.40434 3.41295 3.42991 3.45262 3.54018 3.58460 3.60422 3.63645 3.69526 3.74640 3.76132 3.79263 3.79929 3.81703 3.84219 3.86308 3.87006 3.95212 4.03911 4.05586 4.10375 4.12159 4.18026 4.22450 4.29430 4.38309 4.80543 4.84837 4.90686 5.11013 5.14617 5.25190 5.46448 5.76514 5.91210 23.58581 23.85078 23.86363 23.91655 23.94318 23.97280 23.97836 24.00040 24.07864 24.09850 24.19756 35.59508 49.95600 50.04286 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.049261 -0.268691 -0.317559 0.226775 1.415181 -0.541149 -0.507085 -1.341322 -0.653198 0.482142 -0.058498 -0.246798 -0.097456 -0.236838 0.112057 0.134943 0.151489 0.151817 0.147157 0.136646 0.131002 0.115424 0.129451 0.123222 0.126845 0.266376 0.175885 0.152791 0.138653 -0.00000 -5.08399654e-01 5.82929625e-01 -6.72430160e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2922 1.4817 -1.7091 2.6051 -69.5375 -82.7555 -88.8948 -2.7343 6.2235 3.4598 10.8584 -2.3596 -8.4989 -2.7343 6.2235 3.4598 -61.1056 -10.3667 -3.1074 5.0864 -0.8887 -3.2597 -13.8594 5.5909 -6.7637 -1.4325 -2186.5323 -1248.7731 -354.0797 -9.6562 50.8692 -16.2134 20.2044 9.0535 -3.9807 -612.1136 -482.2188 -290.6873 -4.9801 13.5560 4.8247 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -633.6347951 4.711E-9 2.005E-6 8.1783172,-0.916983,-7.2613341,-1.5492125,-4.6208322,-1.5060594 C01 [X(C11H15N1O2)] 0.5067147 -0.4811594 -0.7497768 0.000002327 -0.000003038 0.000000482 -0.000001485 0.000001494 0.000004834 -0.000005398 0.000003379 0.000005064 -0.000001164 -0.000000429 -0.000003691 0.000002438 -0.000000001 0.000000445 -0.000000431 0.000000274 0.000000234 0.000000932 -0.000000162 0.000001036 -0.000003805 0.000003521 -0.000000965 0.000000793 0.000000711 -0.000000237 0.000001044 0.000000408 0.000002296 0.000001739 0.000000070 0.000001911 -0.000000669 -0.000000724 -0.000000900 0.000007084 -0.000004795 -0.000007640 -0.000001173 -0.000003337 -0.000001226 -0.000000560 0.000000265 -0.000000985 0.000000057 -0.000000085 -0.000000989 -0.000000658 -0.000000464 -0.000000779 -0.000000352 0.000000670 -0.000000013 -0.000000780 -0.000000097 -0.000000512 -0.000000181 0.000001014 -0.000000251 -0.000001104 0.000000777 -0.000000155 -0.000000153 0.000000344 -0.000000586 -0.000000283 -0.000000242 0.000000783 0.000000543 0.000000346 0.000000474 0.000000490 0.000000063 0.000000401 0.000000362 -0.000001021 0.000002045 -0.000000590 -0.000000254 -0.000000868 0.000002361 0.000000529 0.000001038 -0.000001383 0.000000783 -0.000001245 178.12319999999994 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;3;1;2;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nO0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7423,.137,-.6622;1.7173,1.0095,1.2216;2.9384,-.0821,-.3782;-1.2211,-1.9422,-.162;-1.5083,-.4517,-.0605;-.1675,-2.4219,.8531;-.8568,-2.3685,-1.5959;-.5406,.5361,-.2726;-2.7995,-.0075,.252;-.8289,1.8924,-.1772;-3.1098,1.3459,.356;-2.1192,2.3018,.1424;1.8036,.4246,.1689;4.2435,.1539,.2168;-2.1608,-2.4443,.0943;-.1268,-3.5154,.8607;-.4084,-2.0817,1.863;.8288,-2.0552,.6012;.081,-1.9084,-1.9121;-1.6361,-2.0722,-2.303;-.7421,-3.4555,-1.6507;-3.5754,-.7473,.4204;-.0367,2.6114,-.3414;-4.1199,1.6514,.6039;-2.3458,3.3585,.2235;2.871,-.4652,-1.3077;4.1245,.2417,1.296;4.706,1.0738,-.1567;4.9,-.6901,-.0006; Gaussian 16 GINC-HAMILTON36 ALCAMI Optimization Isoprocarb CONF12 gas EM64L-G16RevC.01 81 C1[X(C11H15NO2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.12319999999994 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;3;1;2;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nO0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7423,.137,-.6622;1.7173,1.0095,1.2216;2.9384,-.0821,-.3782;-1.2211,-1.9422,-.162;-1.5083,-.4517,-.0605;-.1675,-2.4219,.8531;-.8568,-2.3685,-1.5959;-.5406,.5361,-.2726;-2.7995,-.0075,.252;-.8289,1.8924,-.1772;-3.1098,1.3459,.356;-2.1192,2.3018,.1424;1.8036,.4246,.1689;4.2435,.1539,.2168;-2.1608,-2.4443,.0943;-.1268,-3.5154,.8607;-.4084,-2.0817,1.863;.8288,-2.0552,.6012;.081,-1.9084,-1.9121;-1.6361,-2.0722,-2.303;-.7421,-3.4555,-1.6507;-3.5754,-.7473,.4204;-.0367,2.6114,-.3414;-4.1199,1.6514,.6039;-2.3458,3.3585,.2235;2.871,-.4652,-1.3077;4.1245,.2417,1.296;4.706,1.0738,-.1567;4.9,-.6901,-.0006; Optimization Isoprocarb CONF12 gas Redundant internal coordinates found in file. (old form). 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 9 9 10 10 11 11 12 14 14 14 8 13 13 13 14 26 5 6 7 15 8 9 16 17 18 19 20 21 10 11 22 12 23 12 24 25 27 28 29 1.3989 1.3783 1.2074 1.3579 1.4536 1.0076 1.5213 1.5397 1.5397 1.0958 1.399 1.4008 1.0942 1.0926 1.0911 1.0914 1.0932 1.0943 1.3899 1.3925 1.0852 1.3909 1.0824 1.393 1.084 1.0837 1.0893 1.0953 1.0912 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 8 13 13 14 5 5 5 6 6 7 4 4 8 4 4 4 16 16 17 4 4 4 19 19 20 1 1 5 5 5 11 8 8 12 9 9 12 10 10 11 1 1 2 3 3 3 27 27 28 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 13 14 26 26 6 7 15 7 15 15 8 9 9 16 17 18 17 18 18 19 20 21 20 21 21 5 10 10 11 22 22 12 23 23 12 24 24 11 25 25 2 3 3 27 28 29 28 29 29 118.6001 121.6545 117.2327 119.9647 112.9809 112.2166 105.7555 111.4573 106.8449 107.0881 123.4436 119.967 116.5883 109.9579 111.1931 111.5835 108.2403 107.6663 108.0678 110.8765 111.0161 110.2708 108.1102 108.3128 108.1555 118.3687 119.1952 122.3501 122.0245 118.524 119.451 119.6982 119.0757 121.2211 119.8017 119.9134 120.2849 119.5356 119.8732 120.5912 124.8708 108.8286 126.2855 108.7003 112.0822 109.4545 108.4361 108.9913 109.1235 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 13 13 8 8 14 14 26 26 13 13 13 26 26 26 6 6 7 7 15 15 5 5 5 7 7 7 15 15 15 5 5 5 6 6 6 15 15 15 4 4 9 9 4 4 8 8 1 1 5 5 5 5 22 22 8 8 23 23 9 9 24 24 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 8 8 13 13 13 13 13 13 14 14 14 14 14 14 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 5 10 2 3 1 2 1 2 27 28 29 27 28 29 8 9 8 9 8 9 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 1 10 1 10 11 22 11 22 12 23 12 23 12 24 12 24 11 25 11 25 10 25 10 25 -117.8625 65.429 -0.4214 178.2387 175.0346 -6.3291 7.2936 -174.0702 31.3201 -88.523 150.2623 -161.2671 78.8899 -42.3249 61.3316 -119.0681 -65.7112 113.889 177.8637 -2.5361 170.0588 50.1938 -70.5438 -62.4981 177.6369 56.8993 54.174 -65.691 173.5714 64.9428 -55.2506 -175.1007 -62.9127 176.894 57.0438 -179.4366 60.37 -59.4801 3.2344 179.833 -176.3784 0.2202 179.9909 0.2219 -0.3821 179.8489 176.7159 -4.085 0.1444 179.3435 0.1793 -179.737 179.9462 0.0299 -0.358 179.6272 -179.5394 0.4458 0.201 -179.7841 -179.8831 0.1319 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00028 0.00168 0.00226 0.00285 0.00465 0.00707 0.00834 0.01599 0.01731 0.01738 0.01752 0.02073 0.02356 0.02443 0.02692 0.02854 0.03135 0.04210 0.04551 0.04593 0.04641 0.04708 0.04883 0.05100 0.06096 0.06189 0.07956 0.10992 0.11580 0.11615 0.11898 0.12164 0.12254 0.12404 0.12996 0.13015 0.13950 0.14602 0.15188 0.17215 0.17312 0.17713 0.18113 0.18596 0.19030 0.19332 0.19556 0.20514 0.21822 0.23130 0.24844 0.27643 0.27827 0.29620 0.30672 0.32412 0.32458 0.32975 0.32993 0.33269 0.33452 0.33691 0.33832 0.34314 0.34375 0.34548 0.35395 0.35645 0.35707 0.36070 0.37464 0.37823 0.41305 0.44199 0.45256 0.46681 0.47419 0.50091 0.50617 0.52259 0.85200 Angle between quadratic step and forces= 79.96 degrees. 1 2 0.00027562 0.00000005 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2.64347 2.60470 2.28171 2.56599 2.74689 1.90400 2.87486 2.90967 2.90963 2.07077 2.64368 2.64708 2.06777 2.06462 2.06194 2.06249 2.06579 2.06800 2.62656 2.63141 2.05073 2.62841 2.04535 2.63248 2.04847 2.04792 2.05845 2.06983 2.06202 2.06996 2.12327 2.04610 2.09378 1.97189 1.95855 1.84578 1.94530 1.86480 1.86904 2.15450 2.09382 2.03485 1.91913 1.94069 1.94750 1.88915 1.87913 1.88614 1.93516 1.93760 1.92459 1.88688 1.89041 1.88767 2.06592 2.08035 2.13541 2.12973 2.06863 2.08481 2.08913 2.07826 2.11571 2.09093 2.09288 2.09937 2.08629 2.09218 2.10471 2.17941 1.89942 2.20410 1.89718 1.95620 1.91034 1.89257 1.90226 1.90456 -2.05709 1.14195 -0.00735 3.11085 3.05493 -0.11046 0.12730 -3.03810 0.54664 -1.54502 2.62257 -2.81464 1.37689 -0.73871 1.07044 -2.07813 -1.14688 1.98774 3.10431 -0.04426 2.96809 0.87605 -1.23122 -1.09080 3.10035 0.99308 0.94551 -1.14652 3.02939 1.13347 -0.96430 -3.05608 -1.09803 3.08738 0.99560 -3.13176 1.05366 -1.03812 0.05645 3.13868 -3.07838 0.00384 3.14143 0.00387 -0.00667 3.13896 3.08428 -0.07130 0.00252 3.13013 0.00313 -3.13700 3.14065 0.00052 -0.00625 3.13509 -3.13355 0.00778 0.00351 -3.13782 -3.13955 0.00230 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00003 0.00001 0.00001 0.00000 -0.00005 0.00005 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00000 0.00002 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00004 0.00004 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00002 0.00002 -0.00003 -0.00001 0.00001 -0.00001 -0.00036 -0.00038 0.00001 0.00002 0.00002 0.00002 -0.00011 -0.00010 0.00049 0.00047 0.00050 0.00062 0.00061 0.00063 0.00014 0.00020 0.00013 0.00018 0.00012 0.00018 0.00028 0.00027 0.00030 0.00031 0.00031 0.00033 0.00030 0.00030 0.00032 0.00011 0.00011 0.00012 0.00013 0.00013 0.00015 0.00013 0.00012 0.00014 0.00002 0.00004 -0.00003 -0.00001 -0.00005 -0.00005 -0.00000 0.00000 0.00002 0.00001 0.00000 -0.00000 0.00002 0.00001 0.00002 0.00001 0.00002 0.00001 0.00002 0.00001 -0.00003 -0.00002 -0.00002 -0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00003 0.00001 0.00001 0.00000 -0.00005 0.00005 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00000 0.00002 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00004 0.00004 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00002 0.00002 -0.00003 -0.00001 0.00001 -0.00001 -0.00036 -0.00038 0.00001 0.00002 0.00002 0.00002 -0.00011 -0.00010 0.00049 0.00047 0.00050 0.00062 0.00061 0.00063 0.00014 0.00020 0.00013 0.00018 0.00012 0.00018 0.00028 0.00027 0.00030 0.00031 0.00031 0.00033 0.00030 0.00030 0.00032 0.00011 0.00011 0.00012 0.00013 0.00013 0.00015 0.00013 0.00012 0.00014 0.00002 0.00004 -0.00003 -0.00001 -0.00005 -0.00005 -0.00000 0.00000 0.00002 0.00001 0.00000 -0.00000 0.00002 0.00001 0.00002 0.00001 0.00002 0.00001 0.00002 0.00001 -0.00003 -0.00002 -0.00002 -0.00000 2.64347 2.60470 2.28172 2.56596 2.74688 1.90400 2.87486 2.90967 2.90962 2.07077 2.64368 2.64707 2.06777 2.06462 2.06194 2.06248 2.06580 2.06799 2.62656 2.63141 2.05073 2.62841 2.04535 2.63247 2.04847 2.04792 2.05845 2.06983 2.06201 2.07000 2.12328 2.04611 2.09378 1.97183 1.95860 1.84578 1.94531 1.86480 1.86902 2.15450 2.09381 2.03485 1.91914 1.94067 1.94749 1.88915 1.87914 1.88613 1.93518 1.93759 1.92457 1.88687 1.89042 1.88767 2.06589 2.08038 2.13541 2.12973 2.06863 2.08481 2.08912 2.07827 2.11570 2.09093 2.09288 2.09937 2.08630 2.09218 2.10471 2.17941 1.89942 2.20409 1.89720 1.95622 1.91031 1.89256 1.90227 1.90455 -2.05745 1.14157 -0.00734 3.11087 3.05495 -0.11044 0.12719 -3.03820 0.54712 -1.54454 2.62307 -2.81402 1.37750 -0.73808 1.07058 -2.07793 -1.14675 1.98792 3.10443 -0.04409 2.96836 0.87632 -1.23093 -1.09049 3.10066 0.99341 0.94582 -1.14623 3.02971 1.13358 -0.96420 -3.05596 -1.09790 3.08751 0.99575 -3.13163 1.05378 -1.03798 0.05647 3.13872 -3.07841 0.00383 3.14138 0.00382 -0.00667 3.13896 3.08429 -0.07128 0.00252 3.13013 0.00315 -3.13699 3.14067 0.00053 -0.00623 3.13509 -3.13353 0.00779 0.00348 -3.13784 -3.13957 0.00230 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000001 0.001331 0.000276 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.290662e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 9 9 10 10 11 11 12 14 14 14 8 13 13 13 14 26 5 6 7 15 8 9 16 17 18 19 20 21 10 11 22 12 23 12 24 25 27 28 29 1.3989 1.3783 1.2074 1.3579 1.4536 1.0076 1.5213 1.5397 1.5397 1.0958 1.399 1.4008 1.0942 1.0926 1.0911 1.0914 1.0932 1.0943 1.3899 1.3925 1.0852 1.3909 1.0824 1.393 1.084 1.0837 1.0893 1.0953 1.0912 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 8 13 13 14 5 5 5 6 6 7 4 4 8 4 4 4 16 16 17 4 4 4 19 19 20 1 1 5 5 5 11 8 8 12 9 9 12 10 10 11 1 1 2 3 3 3 27 27 28 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 13 14 26 26 6 7 15 7 15 15 8 9 9 16 17 18 17 18 18 19 20 21 20 21 21 5 10 10 11 22 22 12 23 23 12 24 24 11 25 25 2 3 3 27 28 29 28 29 29 118.6001 121.6545 117.2327 119.9647 112.9809 112.2166 105.7555 111.4573 106.8449 107.0881 123.4436 119.967 116.5883 109.9579 111.1931 111.5835 108.2403 107.6663 108.0678 110.8765 111.0161 110.2708 108.1102 108.3128 108.1555 118.3687 119.1952 122.3501 122.0245 118.524 119.451 119.6982 119.0757 121.2211 119.8017 119.9134 120.2849 119.5356 119.8732 120.5912 124.8708 108.8286 126.2855 108.7003 112.0822 109.4545 108.4361 108.9913 109.1235 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 13 13 8 8 14 14 26 26 13 13 13 26 26 26 6 6 7 7 15 15 5 5 5 7 7 7 15 15 15 5 5 5 6 6 6 15 15 15 4 4 9 9 4 4 8 8 1 1 5 5 5 5 22 22 8 8 23 23 9 9 24 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 8 8 13 13 13 13 13 13 14 14 14 14 14 14 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 5 10 2 3 1 2 1 2 27 28 29 27 28 29 8 9 8 9 8 9 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 1 10 1 10 11 22 11 22 12 23 12 23 12 24 12 24 11 25 11 25 10 25 10 -117.8625 65.429 -0.4214 178.2387 175.0346 -6.3291 7.2936 -174.0702 31.3201 -88.523 150.2623 -161.2671 78.8899 -42.3249 61.3316 -119.0681 -65.7112 113.889 177.8637 -2.5361 170.0588 50.1938 -70.5438 -62.4981 177.6369 56.8993 54.174 -65.691 173.5714 64.9428 -55.2506 -175.1007 -62.9127 176.894 57.0438 -179.4366 60.37 -59.4801 3.2344 179.833 -176.3784 0.2202 179.9909 0.2219 -0.3821 179.8489 176.7159 -4.085 0.1444 179.3435 0.1793 -179.737 179.9462 0.0299 -0.358 179.6272 -179.5394 0.4458 0.201 -179.7841 -179.8831 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 412 A 398 A 398 624 412 52 52 910.8382431582 29 29 29 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 -0.0267183918 0.000000 2.293627 0.000000 2.225243 2.289597 0.000000 2.903166 4.388768 4.561668 0.000000 2.402838 3.766034 4.473328 1.521309 0.000000 3.110028 3.932313 4.078983 1.539730 2.552295 0.000000 3.115572 5.096654 4.595067 1.539711 2.540951 2.544788 0.000000 1.398863 2.748589 3.535082 2.572422 1.398974 3.186920 3.207530 0.000000 3.660724 4.730325 5.772916 2.530894 1.400772 3.621875 3.572553 2.381905 0.000000 2.405306 3.036371 4.258195 3.854654 2.443342 4.484732 4.491048 1.389917 2.770774 0.000000 4.163788 4.915668 6.257791 3.827163 2.443328 4.806373 4.762708 2.766238 1.392482 2.405301 0.000000 3.677224 4.189693 5.615502 4.348622 2.827712 5.160210 5.140775 2.404582 2.409925 1.390893 1.393047 0.000000 1.378345 1.207431 1.357864 3.854892 3.433509 3.529328 4.241926 2.388013 4.624106 3.033944 5.002612 4.348961 0.000000 3.609888 2.850116 1.453590 5.865089 5.790173 5.147511 5.971766 4.824174 7.044906 5.376518 7.450601 6.715855 2.455275 0.000000 3.957727 5.314075 5.639647 1.095804 2.102496 2.132938 2.136129 3.412156 2.524046 4.544794 3.916033 4.746551 4.894153 6.912352 0.000000 4.051478 4.899555 4.766363 2.172148 3.484691 1.094219 2.807660 4.227284 4.451792 5.551074 5.725839 6.190698 4.441658 5.742648 2.423081 0.000000 3.553011 3.806026 4.497031 2.186489 2.750751 1.092552 3.499689 3.381046 3.551760 4.487022 4.617115 5.010242 3.747644 5.417411 2.516076 1.771827 0.000000 2.531717 3.250704 3.050113 2.190290 2.910490 1.091131 2.786870 3.058374 4.180833 4.351778 5.209682 5.280607 2.699369 4.085133 3.057090 1.764238 1.767396 0.000000 2.486589 4.583858 3.721979 2.181651 2.841870 2.823495 1.091422 3.008287 4.073522 4.275971 5.090777 5.175657 3.569388 5.109971 3.055909 3.211534 3.810687 2.626279 0.000000 3.637237 5.758912 5.347111 2.184720 2.769730 3.498602 1.093171 3.482240 3.484864 4.570434 4.574465 5.034415 4.916872 6.773072 2.482124 3.790690 4.343171 3.809205 1.768608 0.000000 4.010796 5.851064 5.152212 2.176193 3.484064 2.769048 1.094336 4.227592 4.443126 5.547870 5.717208 6.185293 4.984602 6.432068 2.465809 2.586341 3.787476 3.082091 1.771816 1.771474 0.000000 4.538320 5.633916 6.596221 2.703561 2.142804 3.821666 3.752909 3.367121 1.085197 3.855959 2.145375 3.390394 5.510931 7.873262 2.233205 4.443911 3.727147 4.597821 4.489697 3.596215 4.432923 0.000000 2.613905 2.843590 4.013485 4.708542 3.409816 5.174828 5.200608 2.136706 3.852779 1.082355 3.395850 2.160264 2.903412 4.967011 5.501109 6.244263 5.198424 4.838946 4.786368 5.323714 6.246512 4.937972 0.000000 5.247636 5.904828 7.334180 4.680133 3.418367 5.681204 5.625591 3.850193 2.149321 3.390990 1.084006 2.153766 6.064904 8.505228 4.568728 6.535032 5.412707 6.182978 6.053924 5.337116 6.524828 2.466641 4.299723 0.000000 4.549539 4.798159 6.334213 5.432323 3.911403 6.209191 6.190783 3.386810 3.396548 2.147224 2.156752 1.083714 5.082151 7.327150 5.807174 7.251140 6.003079 6.287164 6.179751 6.031488 7.246652 4.290472 2.491753 2.491226 0.000000 2.304479 3.146906 1.007556 4.498844 4.553407 4.210746 4.195518 3.703072 5.898843 4.530547 6.466704 5.887382 2.027581 2.142685 5.585815 4.795012 4.839527 3.215968 3.198786 4.887427 4.702533 6.679924 4.342136 7.550307 6.646762 0.000000 3.909619 2.527775 2.077207 5.955789 5.835155 5.070788 6.323823 4.930537 7.006711 5.425105 7.378261 6.675233 2.586579 1.089287 6.940041 5.690300 5.125185 4.076868 5.591539 7.175788 6.785033 7.812393 5.060903 8.392686 7.261452 2.974945 0.000000 4.104207 3.291860 2.123603 6.650409 6.399526 6.082083 6.698277 5.275364 7.594034 5.595212 7.837394 6.941286 2.991908 1.095305 7.719709 6.741854 6.339915 5.039703 5.776359 7.397768 7.240796 8.498916 4.989214 8.877485 7.422395 2.657229 1.772250 0.000000 4.290526 3.809454 2.088089 6.249999 6.412994 5.422919 6.205138 5.583687 7.733830 6.286611 8.272260 7.631609 3.295260 1.091171 7.276087 5.830377 5.795614 4.335979 5.325551 7.066284 6.496463 8.486042 5.948763 9.338498 8.303148 2.424066 1.775049 1.781413 0.000000 C11H15NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.12319999999994 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;3;1;2;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nO0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7196,-.1002,-.6907;-1.7015,-1.3133,.9901;-2.9286,-.0105,-.4379;1.1474,1.9326,.2095;1.4914,.4576,.0668;.0527,2.1957,1.2598;.7989,2.5825,-1.1421;.569,-.5137,-.3367;2.7919,.0131,.3374;.909,-1.8555,-.4628;3.1536,-1.3265,.2209;2.2071,-2.267,-.1793;-1.7872,-.5619,.0488;-4.2364,-.3901,.0707;2.0602,2.4171,.5739;-.0317,3.2699,1.4503;.2841,1.6981,2.2046;-.9222,1.8419,.9208;-.1123,2.1496,-1.5584;1.6052,2.4381,-1.866;.6422,3.6583,-1.0164;3.5337,.7408,.6505;.1501,-2.5639,-.7688;4.1692,-1.6335,.4431;2.4737,-3.3134,-.2708;-2.8555,.5267,-1.2871;-4.1385,-.6552,1.1227;-4.6532,-1.2493,-.4657;-4.921,.4546,-.0204; 1.0043447 0.5225229 0.3900020 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. One-electron integral symmetry used in STVInt NBasis= 398 RedAO= T EigKep= 1.00D-06 NBF= 398 NBsUse= 398 1.00D-06 EigRej= -1.00D+00 NBFU= 398 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 412 412 412 412 412 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -633.634795110517 -633.634795110504 0.000000000013 -633.634795111 2 6.309284746390e+02 -3.298230062883e+03 1.122855268367e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415230070 LenY= 1415059885 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. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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-08 RMS, and 1.0D-07 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. 8972 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 880000000 NMat= 87 IRICut= 217 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 87 NMatS0= 87 NMatT0= 0 NMatD0= 87 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 86.51% of shell-pairs survive, threshold= 0.20 IRatSp=87. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 2.00D-14 1.11D-09 XBig12= 1.53D+02 5.73D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 2.00D-14 1.11D-09 XBig12= 3.50D+01 1.12D+00. 87 vectors produced by pass 2 Test12= 2.00D-14 1.11D-09 XBig12= 2.74D-01 6.73D-02. 87 vectors produced by pass 3 Test12= 2.00D-14 1.11D-09 XBig12= 1.04D-03 4.19D-03. 87 vectors produced by pass 4 Test12= 2.00D-14 1.11D-09 XBig12= 2.27D-06 1.81D-04. 74 vectors produced by pass 5 Test12= 2.00D-14 1.11D-09 XBig12= 2.97D-09 4.53D-06. 23 vectors produced by pass 6 Test12= 2.00D-14 1.11D-09 XBig12= 3.57D-12 1.97D-07. 3 vectors produced by pass 7 Test12= 2.00D-14 1.11D-09 XBig12= 3.80D-15 7.59D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 535 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 172.535 -9.549 153.107 6.969 0.753 106.050 235.835 -9.781 228.801 19.132 -1.342 164.895 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT22243.700S 2024-09-17T04:14:15.000 -19.17202 -19.10214 -14.35103 -10.32603 -10.23582 -10.21318 -10.18483 -10.18344 -10.17688 -10.17631 -10.17596 -10.17461 -10.15768 -10.15684 -1.11791 -1.03063 -0.94200 -0.86417 -0.80557 -0.76141 -0.74101 -0.71640 -0.68479 -0.64132 -0.62305 -0.60040 -0.58041 -0.55345 -0.50169 -0.49757 -0.48918 -0.46956 -0.46179 -0.44742 -0.43728 -0.43488 -0.42863 -0.41927 -0.41304 -0.40634 -0.38807 -0.38326 -0.36415 -0.36307 -0.34320 -0.33974 -0.33312 -0.31397 -0.29251 -0.27329 -0.25363 -0.24532 -0.01570 -0.01313 -0.00589 0.00578 0.01396 0.01894 0.02872 0.03207 0.03585 0.03674 0.04327 0.05279 0.05526 0.06071 0.06534 0.06888 0.07190 0.07747 0.09086 0.09186 0.09387 0.10144 0.11006 0.11287 0.11570 0.12100 0.12186 0.12830 0.12934 0.13481 0.14523 0.14764 0.15353 0.15656 0.15823 0.16742 0.16879 0.17746 0.18096 0.18608 0.19019 0.19303 0.19793 0.20118 0.20204 0.20716 0.20949 0.21045 0.21334 0.22441 0.22616 0.22636 0.23478 0.23764 0.24190 0.24926 0.24998 0.25176 0.25971 0.26244 0.26333 0.26516 0.27364 0.27901 0.28381 0.28821 0.29776 0.29998 0.30837 0.31083 0.31830 0.32077 0.32941 0.33457 0.34006 0.35087 0.35998 0.37234 0.37493 0.38354 0.38845 0.40168 0.40736 0.42356 0.42824 0.43558 0.44135 0.45230 0.46107 0.47960 0.48279 0.50485 0.51835 0.52635 0.53505 0.53859 0.54866 0.55274 0.55763 0.56774 0.57756 0.58256 0.59112 0.60321 0.61206 0.61633 0.62666 0.63646 0.64650 0.65415 0.65895 0.66276 0.67613 0.67641 0.68563 0.68996 0.69769 0.70031 0.70343 0.71333 0.72306 0.72452 0.72703 0.73633 0.74406 0.75742 0.77584 0.77844 0.78526 0.79852 0.80746 0.83248 0.84283 0.84818 0.86223 0.87569 0.88079 0.89492 0.90714 0.92464 0.93220 0.94666 0.98171 0.98914 0.99747 1.00909 1.02952 1.03937 1.04610 1.05281 1.08487 1.09231 1.11678 1.12845 1.13413 1.14565 1.15548 1.18414 1.20371 1.21007 1.23635 1.24812 1.25206 1.28333 1.29596 1.31147 1.33218 1.33677 1.36894 1.41706 1.43102 1.44782 1.46310 1.47264 1.48342 1.48969 1.49477 1.50626 1.52036 1.52624 1.53572 1.54656 1.55262 1.55979 1.57037 1.57334 1.57807 1.59276 1.60289 1.62660 1.63148 1.64116 1.65271 1.65506 1.68067 1.69325 1.70184 1.72264 1.72684 1.74380 1.74774 1.75360 1.76393 1.77135 1.77902 1.79422 1.79859 1.82056 1.83070 1.85610 1.85691 1.89245 1.90188 1.92490 1.93033 1.93368 1.94934 1.96549 1.96768 1.99489 2.01162 2.02728 2.03289 2.04928 2.05791 2.07348 2.08207 2.10543 2.11754 2.13193 2.14263 2.17264 2.20523 2.24116 2.26312 2.29190 2.30541 2.31526 2.34799 2.38981 2.39442 2.39749 2.40462 2.40511 2.42923 2.46106 2.48454 2.49466 2.51560 2.51829 2.53199 2.53925 2.55804 2.56063 2.58172 2.59542 2.62452 2.62721 2.63903 2.65817 2.68285 2.69982 2.70665 2.70807 2.71999 2.73412 2.75523 2.75555 2.76535 2.77702 2.78427 2.78677 2.81014 2.82421 2.83439 2.85018 2.86495 2.89572 2.89954 2.92023 2.92643 2.93105 2.93619 2.95247 2.99089 3.00453 3.03482 3.08290 3.10147 3.12421 3.13476 3.17383 3.19355 3.22168 3.29079 3.35173 3.37464 3.40434 3.41295 3.42991 3.45262 3.54018 3.58460 3.60422 3.63645 3.69526 3.74640 3.76132 3.79263 3.79929 3.81703 3.84219 3.86308 3.87006 3.95212 4.03911 4.05586 4.10375 4.12159 4.18026 4.22450 4.29430 4.38309 4.80543 4.84837 4.90686 5.11013 5.14617 5.25190 5.46448 5.76514 5.91210 23.58581 23.85078 23.86363 23.91655 23.94318 23.97280 23.97836 24.00040 24.07864 24.09850 24.19756 35.59508 49.95600 50.04286 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.049261 -0.268691 -0.317559 0.226775 1.415181 -0.541149 -0.507085 -1.341322 -0.653198 0.482142 -0.058498 -0.246798 -0.097456 -0.236838 0.112057 0.134943 0.151489 0.151817 0.147157 0.136646 0.131002 0.115424 0.129451 0.123222 0.126845 0.266376 0.175885 0.152791 0.138653 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O N C C C C C C C C C C C -0.049261 -0.268691 -0.051182 0.338831 1.415181 -0.102900 -0.092281 -1.341322 -0.537773 0.611593 0.064724 -0.119953 -0.097456 0.230491 0.00000 -5.08399818e-01 5.82929794e-01 -6.72430124e-01 1.72535387e+02 -9.54879976e+00 1.53107438e+02 6.96922385e+00 7.53171175e-01 1.06049594e+02 -5.1786 -3.6178 -0.0006 -0.0005 0.0005 2.7890 35.6848 43.8309 58.6101 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.6697 43.8301 58.6069 63.7263 89.8243 125.4622 129.7820 215.6314 221.7793 244.5838 254.2912 270.3473 308.8258 355.9270 377.8217 404.1430 462.1683 484.3108 500.9588 568.0201 597.7813 628.9991 708.3815 732.9057 763.7040 766.7845 788.4383 844.8227 877.3242 902.4092 940.8195 942.8331 960.4293 970.3494 990.8358 1064.0161 1072.0131 1109.8064 1123.7444 1147.9258 1149.7344 1166.0276 1186.7799 1191.0480 1210.7570 1238.7613 1246.3674 1288.1971 1327.2690 1347.0327 1389.1865 1400.4905 1420.9569 1456.5645 1479.2998 1488.0871 1489.0949 1499.5259 1505.6423 1506.3266 1517.5620 1521.7356 1556.1911 1621.2864 1644.7819 1805.2128 3013.7113 3017.8185 3023.2798 3029.6029 3084.2026 3089.3562 3089.5157 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.12319999999994 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;3;1;2;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nO0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7423,.137,-.6622;1.7173,1.0095,1.2216;2.9384,-.0821,-.3782;-1.2211,-1.9422,-.162;-1.5083,-.4517,-.0605;-.1675,-2.4219,.8531;-.8568,-2.3685,-1.5959;-.5406,.5361,-.2726;-2.7995,-.0075,.252;-.8289,1.8924,-.1772;-3.1098,1.3459,.356;-2.1192,2.3018,.1424;1.8036,.4246,.1689;4.2435,.1539,.2168;-2.1608,-2.4443,.0943;-.1268,-3.5154,.8607;-.4084,-2.0817,1.863;.8288,-2.0552,.6012;.081,-1.9084,-1.9121;-1.6361,-2.0722,-2.303;-.7421,-3.4555,-1.6507;-3.5754,-.7473,.4204;-.0367,2.6114,-.3414;-4.1199,1.6514,.6039;-2.3458,3.3585,.2235;2.871,-.4652,-1.3077;4.1245,.2417,1.296;4.706,1.0738,-.1567;4.9,-.6901,-.0006; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Isoprocarb CONF12 gas Redundant internal coordinates found in file. (old form). 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 412 A 398 A 398 624 412 52 52 910.8382431582 29 29 29 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 -0.0267183918 0.000000 2.293627 0.000000 2.225243 2.289597 0.000000 2.903166 4.388768 4.561668 0.000000 2.402838 3.766034 4.473328 1.521309 0.000000 3.110028 3.932313 4.078983 1.539730 2.552295 0.000000 3.115572 5.096654 4.595067 1.539711 2.540951 2.544788 0.000000 1.398863 2.748589 3.535082 2.572422 1.398974 3.186920 3.207530 0.000000 3.660724 4.730325 5.772916 2.530894 1.400772 3.621875 3.572553 2.381905 0.000000 2.405306 3.036371 4.258195 3.854654 2.443342 4.484732 4.491048 1.389917 2.770774 0.000000 4.163788 4.915668 6.257791 3.827163 2.443328 4.806373 4.762708 2.766238 1.392482 2.405301 0.000000 3.677224 4.189693 5.615502 4.348622 2.827712 5.160210 5.140775 2.404582 2.409925 1.390893 1.393047 0.000000 1.378345 1.207431 1.357864 3.854892 3.433509 3.529328 4.241926 2.388013 4.624106 3.033944 5.002612 4.348961 0.000000 3.609888 2.850116 1.453590 5.865089 5.790173 5.147511 5.971766 4.824174 7.044906 5.376518 7.450601 6.715855 2.455275 0.000000 3.957727 5.314075 5.639647 1.095804 2.102496 2.132938 2.136129 3.412156 2.524046 4.544794 3.916033 4.746551 4.894153 6.912352 0.000000 4.051478 4.899555 4.766363 2.172148 3.484691 1.094219 2.807660 4.227284 4.451792 5.551074 5.725839 6.190698 4.441658 5.742648 2.423081 0.000000 3.553011 3.806026 4.497031 2.186489 2.750751 1.092552 3.499689 3.381046 3.551760 4.487022 4.617115 5.010242 3.747644 5.417411 2.516076 1.771827 0.000000 2.531717 3.250704 3.050113 2.190290 2.910490 1.091131 2.786870 3.058374 4.180833 4.351778 5.209682 5.280607 2.699369 4.085133 3.057090 1.764238 1.767396 0.000000 2.486589 4.583858 3.721979 2.181651 2.841870 2.823495 1.091422 3.008287 4.073522 4.275971 5.090777 5.175657 3.569388 5.109971 3.055909 3.211534 3.810687 2.626279 0.000000 3.637237 5.758912 5.347111 2.184720 2.769730 3.498602 1.093171 3.482240 3.484864 4.570434 4.574465 5.034415 4.916872 6.773072 2.482124 3.790690 4.343171 3.809205 1.768608 0.000000 4.010796 5.851064 5.152212 2.176193 3.484064 2.769048 1.094336 4.227592 4.443126 5.547870 5.717208 6.185293 4.984602 6.432068 2.465809 2.586341 3.787476 3.082091 1.771816 1.771474 0.000000 4.538320 5.633916 6.596221 2.703561 2.142804 3.821666 3.752909 3.367121 1.085197 3.855959 2.145375 3.390394 5.510931 7.873262 2.233205 4.443911 3.727147 4.597821 4.489697 3.596215 4.432923 0.000000 2.613905 2.843590 4.013485 4.708542 3.409816 5.174828 5.200608 2.136706 3.852779 1.082355 3.395850 2.160264 2.903412 4.967011 5.501109 6.244263 5.198424 4.838946 4.786368 5.323714 6.246512 4.937972 0.000000 5.247636 5.904828 7.334180 4.680133 3.418367 5.681204 5.625591 3.850193 2.149321 3.390990 1.084006 2.153766 6.064904 8.505228 4.568728 6.535032 5.412707 6.182978 6.053924 5.337116 6.524828 2.466641 4.299723 0.000000 4.549539 4.798159 6.334213 5.432323 3.911403 6.209191 6.190783 3.386810 3.396548 2.147224 2.156752 1.083714 5.082151 7.327150 5.807174 7.251140 6.003079 6.287164 6.179751 6.031488 7.246652 4.290472 2.491753 2.491226 0.000000 2.304479 3.146906 1.007556 4.498844 4.553407 4.210746 4.195518 3.703072 5.898843 4.530547 6.466704 5.887382 2.027581 2.142685 5.585815 4.795012 4.839527 3.215968 3.198786 4.887427 4.702533 6.679924 4.342136 7.550307 6.646762 0.000000 3.909619 2.527775 2.077207 5.955789 5.835155 5.070788 6.323823 4.930537 7.006711 5.425105 7.378261 6.675233 2.586579 1.089287 6.940041 5.690300 5.125185 4.076868 5.591539 7.175788 6.785033 7.812393 5.060903 8.392686 7.261452 2.974945 0.000000 4.104207 3.291860 2.123603 6.650409 6.399526 6.082083 6.698277 5.275364 7.594034 5.595212 7.837394 6.941286 2.991908 1.095305 7.719709 6.741854 6.339915 5.039703 5.776359 7.397768 7.240796 8.498916 4.989214 8.877485 7.422395 2.657229 1.772250 0.000000 4.290526 3.809454 2.088089 6.249999 6.412994 5.422919 6.205138 5.583687 7.733830 6.286611 8.272260 7.631609 3.295260 1.091171 7.276087 5.830377 5.795614 4.335979 5.325551 7.066284 6.496463 8.486042 5.948763 9.338498 8.303148 2.424066 1.775049 1.781413 0.000000 C11H15NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.12319999999994 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;3;1;2;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nO0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7196,-.1002,-.6907;-1.7015,-1.3133,.9901;-2.9286,-.0105,-.4379;1.1474,1.9326,.2095;1.4914,.4576,.0668;.0527,2.1957,1.2598;.7989,2.5825,-1.1421;.569,-.5137,-.3367;2.7919,.0131,.3374;.909,-1.8555,-.4628;3.1536,-1.3265,.2209;2.2071,-2.267,-.1793;-1.7872,-.5619,.0488;-4.2364,-.3901,.0707;2.0602,2.4171,.5739;-.0317,3.2699,1.4503;.2841,1.6981,2.2046;-.9222,1.8419,.9208;-.1123,2.1496,-1.5584;1.6052,2.4381,-1.866;.6422,3.6583,-1.0164;3.5337,.7408,.6505;.1501,-2.5639,-.7688;4.1692,-1.6335,.4431;2.4737,-3.3134,-.2708;-2.8555,.5267,-1.2871;-4.1385,-.6552,1.1227;-4.6532,-1.2493,-.4657;-4.921,.4546,-.0204; 1.0043447 0.5225229 0.3900020 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. One-electron integral symmetry used in STVInt NBasis= 398 RedAO= T EigKep= 1.00D-06 NBF= 398 NBsUse= 398 1.00D-06 EigRej= -1.00D+00 NBFU= 398 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 412 412 412 412 412 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -633.634795110479 -633.634795110 1 6.309284745453e+02 -3.298230063958e+03 1.122855269535e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415230070 LenY= 1415059885 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. Fock matrices will be formed incrementally for 20 cycles. PT183S 2024-09-17T04:14:39.000 -19.17202 -19.10214 -14.35103 -10.32603 -10.23582 -10.21318 -10.18483 -10.18344 -10.17688 -10.17631 -10.17596 -10.17461 -10.15768 -10.15684 -1.11791 -1.03063 -0.94200 -0.86417 -0.80557 -0.76141 -0.74101 -0.71640 -0.68479 -0.64132 -0.62305 -0.60040 -0.58041 -0.55345 -0.50169 -0.49757 -0.48918 -0.46956 -0.46179 -0.44742 -0.43728 -0.43488 -0.42863 -0.41927 -0.41304 -0.40634 -0.38807 -0.38326 -0.36415 -0.36307 -0.34320 -0.33974 -0.33312 -0.31397 -0.29251 -0.27329 -0.25363 -0.24532 -0.01570 -0.01313 -0.00589 0.00578 0.01396 0.01894 0.02872 0.03207 0.03585 0.03674 0.04327 0.05279 0.05526 0.06071 0.06534 0.06888 0.07190 0.07747 0.09086 0.09186 0.09387 0.10144 0.11006 0.11287 0.11570 0.12100 0.12186 0.12830 0.12934 0.13481 0.14523 0.14764 0.15353 0.15656 0.15823 0.16742 0.16879 0.17746 0.18096 0.18608 0.19019 0.19303 0.19793 0.20118 0.20204 0.20716 0.20949 0.21045 0.21334 0.22441 0.22616 0.22636 0.23478 0.23764 0.24190 0.24926 0.24998 0.25176 0.25971 0.26244 0.26333 0.26516 0.27364 0.27901 0.28381 0.28821 0.29776 0.29998 0.30837 0.31083 0.31830 0.32077 0.32941 0.33457 0.34006 0.35087 0.35998 0.37234 0.37493 0.38354 0.38845 0.40168 0.40736 0.42356 0.42824 0.43558 0.44135 0.45230 0.46107 0.47960 0.48279 0.50485 0.51835 0.52635 0.53505 0.53859 0.54866 0.55274 0.55763 0.56774 0.57756 0.58256 0.59112 0.60321 0.61206 0.61633 0.62666 0.63646 0.64650 0.65415 0.65895 0.66276 0.67613 0.67641 0.68563 0.68996 0.69769 0.70031 0.70343 0.71333 0.72306 0.72452 0.72703 0.73633 0.74406 0.75742 0.77584 0.77844 0.78526 0.79852 0.80746 0.83248 0.84283 0.84818 0.86223 0.87569 0.88079 0.89492 0.90714 0.92464 0.93220 0.94666 0.98171 0.98914 0.99747 1.00909 1.02952 1.03937 1.04610 1.05281 1.08487 1.09231 1.11678 1.12845 1.13413 1.14565 1.15548 1.18414 1.20371 1.21007 1.23635 1.24812 1.25206 1.28333 1.29596 1.31147 1.33218 1.33677 1.36894 1.41706 1.43102 1.44782 1.46310 1.47264 1.48342 1.48969 1.49477 1.50626 1.52036 1.52624 1.53572 1.54656 1.55262 1.55979 1.57037 1.57334 1.57807 1.59276 1.60289 1.62660 1.63148 1.64116 1.65271 1.65506 1.68067 1.69325 1.70184 1.72264 1.72684 1.74380 1.74774 1.75360 1.76393 1.77135 1.77902 1.79422 1.79859 1.82056 1.83070 1.85610 1.85691 1.89245 1.90188 1.92490 1.93033 1.93368 1.94934 1.96549 1.96768 1.99489 2.01162 2.02728 2.03289 2.04928 2.05791 2.07348 2.08207 2.10543 2.11754 2.13193 2.14263 2.17264 2.20523 2.24116 2.26312 2.29190 2.30541 2.31526 2.34799 2.38981 2.39442 2.39749 2.40462 2.40511 2.42923 2.46106 2.48454 2.49466 2.51560 2.51829 2.53199 2.53925 2.55804 2.56063 2.58172 2.59542 2.62452 2.62721 2.63903 2.65817 2.68285 2.69982 2.70665 2.70807 2.71999 2.73412 2.75523 2.75555 2.76535 2.77702 2.78427 2.78677 2.81014 2.82421 2.83439 2.85018 2.86495 2.89572 2.89954 2.92023 2.92643 2.93105 2.93619 2.95247 2.99089 3.00453 3.03482 3.08290 3.10147 3.12421 3.13476 3.17383 3.19355 3.22168 3.29079 3.35173 3.37464 3.40434 3.41295 3.42991 3.45262 3.54018 3.58460 3.60422 3.63645 3.69526 3.74640 3.76132 3.79263 3.79929 3.81703 3.84219 3.86308 3.87006 3.95212 4.03911 4.05586 4.10375 4.12159 4.18026 4.22450 4.29430 4.38309 4.80543 4.84837 4.90686 5.11013 5.14617 5.25190 5.46448 5.76514 5.91210 23.58581 23.85078 23.86363 23.91655 23.94318 23.97280 23.97836 24.00040 24.07864 24.09850 24.19756 35.59508 49.95600 50.04286 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.049261 -0.268691 -0.317559 0.226775 1.415181 -0.541149 -0.507085 -1.341322 -0.653198 0.482142 -0.058498 -0.246798 -0.097456 -0.236838 0.112057 0.134943 0.151489 0.151817 0.147157 0.136646 0.131002 0.115424 0.129451 0.123222 0.126845 0.266376 0.175885 0.152791 0.138653 0.00000 -1.2922 1.4817 -1.7091 2.6051 -69.5375 -82.7555 -88.8948 -2.7343 6.2235 3.4598 10.8584 -2.3596 -8.4989 -2.7343 6.2235 3.4598 -61.1056 -10.3667 -3.1074 5.0864 -0.8887 -3.2597 -13.8594 5.5909 -6.7637 -1.4325 -2186.5323 -1248.7731 -354.0797 -9.6562 50.8692 -16.2134 20.2044 9.0535 -3.9807 -612.1136 -482.2188 -290.6873 -4.9801 13.5560 4.8247 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON36 ALCAMI 2024-09-17T00:00:00.000 0 Wavefunction Isoprocarb CONF12 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-633.6347951 RMSD=4.933e-09 Dipole=0.5067149,-0.4811596,-0.7497768 Quadrupole=8.178316,-0.9169832,-7.2613328,-1.5492109,-4.6208319,-1.5060595 PG=C01 [X(C11H15N1O2)] 0 0.7422919948 0.137013505 -0.6622217724 0 1.7173076345 1.0094982664 1.2216146925 0 2.9384371036 -0.0820918131 -0.3782384159 0 -1.2211441159 -1.9421830571 -0.1619911503 0 -1.5082585524 -0.4516664953 -0.0604658935 0 -0.1675176891 -2.4219359856 0.8531333155 0 -0.856824967 -2.3685376674 -1.5959374962 0 -0.5405665328 0.5361103736 -0.272590444 0 -2.7994896018 -0.00753397 0.2519937704 0 -0.8289290804 1.8924344126 -0.1771892462 0 -3.1098343239 1.3459345913 0.3559939903 0 -2.1192168387 2.3017879926 0.1424499374 0 1.8036337098 0.424553113 0.1688680914 0 4.2434778211 0.1539290762 0.2168124577 0 -2.1607885542 -2.4443366003 0.0943234163 0 -0.1268421101 -3.5153729648 0.8606551377 0 -0.4084142755 -2.0817339823 1.8630351026 0 0.8287803816 -2.0552415424 0.601157658 0 0.080974298 -1.9083584338 -1.9121176412 0 -1.6360999709 -2.0721935893 -2.3029979834 0 -0.7421098802 -3.4554647193 -1.6507219081 0 -3.5753813996 -0.7473296769 0.4203614845 0 -0.0367395694 2.6114251446 -0.341443968 0 -4.1199265902 1.651442808 0.603880832 0 -2.3457645415 3.3584523812 0.2235232871 0 2.8709895761 -0.4652067695 -1.3076695388 0 4.1245178377 0.2417419325 1.2960175633 0 4.7060395924 1.0738410434 -0.1566744176 0 4.9000216181 -0.6900837795 -0.0005529694 Gaussian 16 17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 81 C1[X(C11H15NO2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.12319999999994 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;3;1;2;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nO0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7423,.137,-.6622;1.7173,1.0095,1.2216;2.9384,-.0821,-.3782;-1.2211,-1.9422,-.162;-1.5083,-.4517,-.0605;-.1675,-2.4219,.8531;-.8568,-2.3685,-1.5959;-.5406,.5361,-.2726;-2.7995,-.0075,.252;-.8289,1.8924,-.1772;-3.1098,1.3459,.356;-2.1192,2.3018,.1424;1.8036,.4246,.1689;4.2435,.1539,.2168;-2.1608,-2.4443,.0943;-.1268,-3.5154,.8607;-.4084,-2.0817,1.863;.8288,-2.0552,.6012;.081,-1.9084,-1.9121;-1.6361,-2.0722,-2.303;-.7421,-3.4555,-1.6507;-3.5754,-.7473,.4204;-.0367,2.6114,-.3414;-4.1199,1.6514,.6039;-2.3458,3.3585,.2235;2.871,-.4652,-1.3077;4.1245,.2417,1.296;4.706,1.0738,-.1567;4.9,-.6901,-.0006; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Isoprocarb CONF12 gas Redundant internal coordinates found in file. (old form). 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 412 A 398 A 398 624 412 52 52 910.8382431582 29 29 29 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 -0.0267183918 0.000000 2.293627 0.000000 2.225243 2.289597 0.000000 2.903166 4.388768 4.561668 0.000000 2.402838 3.766034 4.473328 1.521309 0.000000 3.110028 3.932313 4.078983 1.539730 2.552295 0.000000 3.115572 5.096654 4.595067 1.539711 2.540951 2.544788 0.000000 1.398863 2.748589 3.535082 2.572422 1.398974 3.186920 3.207530 0.000000 3.660724 4.730325 5.772916 2.530894 1.400772 3.621875 3.572553 2.381905 0.000000 2.405306 3.036371 4.258195 3.854654 2.443342 4.484732 4.491048 1.389917 2.770774 0.000000 4.163788 4.915668 6.257791 3.827163 2.443328 4.806373 4.762708 2.766238 1.392482 2.405301 0.000000 3.677224 4.189693 5.615502 4.348622 2.827712 5.160210 5.140775 2.404582 2.409925 1.390893 1.393047 0.000000 1.378345 1.207431 1.357864 3.854892 3.433509 3.529328 4.241926 2.388013 4.624106 3.033944 5.002612 4.348961 0.000000 3.609888 2.850116 1.453590 5.865089 5.790173 5.147511 5.971766 4.824174 7.044906 5.376518 7.450601 6.715855 2.455275 0.000000 3.957727 5.314075 5.639647 1.095804 2.102496 2.132938 2.136129 3.412156 2.524046 4.544794 3.916033 4.746551 4.894153 6.912352 0.000000 4.051478 4.899555 4.766363 2.172148 3.484691 1.094219 2.807660 4.227284 4.451792 5.551074 5.725839 6.190698 4.441658 5.742648 2.423081 0.000000 3.553011 3.806026 4.497031 2.186489 2.750751 1.092552 3.499689 3.381046 3.551760 4.487022 4.617115 5.010242 3.747644 5.417411 2.516076 1.771827 0.000000 2.531717 3.250704 3.050113 2.190290 2.910490 1.091131 2.786870 3.058374 4.180833 4.351778 5.209682 5.280607 2.699369 4.085133 3.057090 1.764238 1.767396 0.000000 2.486589 4.583858 3.721979 2.181651 2.841870 2.823495 1.091422 3.008287 4.073522 4.275971 5.090777 5.175657 3.569388 5.109971 3.055909 3.211534 3.810687 2.626279 0.000000 3.637237 5.758912 5.347111 2.184720 2.769730 3.498602 1.093171 3.482240 3.484864 4.570434 4.574465 5.034415 4.916872 6.773072 2.482124 3.790690 4.343171 3.809205 1.768608 0.000000 4.010796 5.851064 5.152212 2.176193 3.484064 2.769048 1.094336 4.227592 4.443126 5.547870 5.717208 6.185293 4.984602 6.432068 2.465809 2.586341 3.787476 3.082091 1.771816 1.771474 0.000000 4.538320 5.633916 6.596221 2.703561 2.142804 3.821666 3.752909 3.367121 1.085197 3.855959 2.145375 3.390394 5.510931 7.873262 2.233205 4.443911 3.727147 4.597821 4.489697 3.596215 4.432923 0.000000 2.613905 2.843590 4.013485 4.708542 3.409816 5.174828 5.200608 2.136706 3.852779 1.082355 3.395850 2.160264 2.903412 4.967011 5.501109 6.244263 5.198424 4.838946 4.786368 5.323714 6.246512 4.937972 0.000000 5.247636 5.904828 7.334180 4.680133 3.418367 5.681204 5.625591 3.850193 2.149321 3.390990 1.084006 2.153766 6.064904 8.505228 4.568728 6.535032 5.412707 6.182978 6.053924 5.337116 6.524828 2.466641 4.299723 0.000000 4.549539 4.798159 6.334213 5.432323 3.911403 6.209191 6.190783 3.386810 3.396548 2.147224 2.156752 1.083714 5.082151 7.327150 5.807174 7.251140 6.003079 6.287164 6.179751 6.031488 7.246652 4.290472 2.491753 2.491226 0.000000 2.304479 3.146906 1.007556 4.498844 4.553407 4.210746 4.195518 3.703072 5.898843 4.530547 6.466704 5.887382 2.027581 2.142685 5.585815 4.795012 4.839527 3.215968 3.198786 4.887427 4.702533 6.679924 4.342136 7.550307 6.646762 0.000000 3.909619 2.527775 2.077207 5.955789 5.835155 5.070788 6.323823 4.930537 7.006711 5.425105 7.378261 6.675233 2.586579 1.089287 6.940041 5.690300 5.125185 4.076868 5.591539 7.175788 6.785033 7.812393 5.060903 8.392686 7.261452 2.974945 0.000000 4.104207 3.291860 2.123603 6.650409 6.399526 6.082083 6.698277 5.275364 7.594034 5.595212 7.837394 6.941286 2.991908 1.095305 7.719709 6.741854 6.339915 5.039703 5.776359 7.397768 7.240796 8.498916 4.989214 8.877485 7.422395 2.657229 1.772250 0.000000 4.290526 3.809454 2.088089 6.249999 6.412994 5.422919 6.205138 5.583687 7.733830 6.286611 8.272260 7.631609 3.295260 1.091171 7.276087 5.830377 5.795614 4.335979 5.325551 7.066284 6.496463 8.486042 5.948763 9.338498 8.303148 2.424066 1.775049 1.781413 0.000000 C11H15NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.12319999999994 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;3;1;2;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nO0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7196,-.1002,-.6907;-1.7015,-1.3133,.9901;-2.9286,-.0105,-.4379;1.1474,1.9326,.2095;1.4914,.4576,.0668;.0527,2.1957,1.2598;.7989,2.5825,-1.1421;.569,-.5137,-.3367;2.7919,.0131,.3374;.909,-1.8555,-.4628;3.1536,-1.3265,.2209;2.2071,-2.267,-.1793;-1.7872,-.5619,.0488;-4.2364,-.3901,.0707;2.0602,2.4171,.5739;-.0317,3.2699,1.4503;.2841,1.6981,2.2046;-.9222,1.8419,.9208;-.1123,2.1496,-1.5584;1.6052,2.4381,-1.866;.6422,3.6583,-1.0164;3.5337,.7408,.6505;.1501,-2.5639,-.7688;4.1692,-1.6335,.4431;2.4737,-3.3134,-.2708;-2.8555,.5267,-1.2871;-4.1385,-.6552,1.1227;-4.6532,-1.2493,-.4657;-4.921,.4546,-.0204; 1.0043447 0.5225229 0.3900020 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. One-electron integral symmetry used in STVInt NBasis= 398 RedAO= T EigKep= 1.00D-06 NBF= 398 NBsUse= 398 1.00D-06 EigRej= -1.00D+00 NBFU= 398 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 412 412 412 412 412 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -633.634795110481 -633.634795110 1 6.309284745453e+02 -3.298230063958e+03 1.122855269535e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415230070 LenY= 1415059885 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. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 5.2276 237.17 0.0030 0.000 51 53 -0.25359 51 54 0.36495 52 53 0.45160 52 54 0.29489 -633.442684943 2 Singlet-A 5.7746 214.70 0.0326 0.000 51 53 -0.33838 51 54 -0.16435 52 53 -0.36209 52 54 0.45129 52 55 0.11214 3 Singlet-A 5.9173 209.53 0.0030 0.000 51 53 0.10930 51 54 0.12162 52 55 0.65149 52 56 -0.14168 4 Singlet-A 6.1256 202.40 0.0040 0.000 50 55 0.14799 51 55 0.19180 52 56 0.60775 52 57 -0.19660 5 Singlet-A 6.1594 201.29 0.0179 0.000 51 53 -0.20312 51 55 0.55961 51 56 -0.24785 52 54 -0.11389 52 56 -0.18429 52 57 0.11431 6 Singlet-A 6.2591 198.09 0.0122 0.000 50 53 0.48504 50 54 -0.14778 50 55 -0.40611 51 56 -0.10838 52 55 0.12902 52 56 0.11234 7 Singlet-A 6.3483 195.30 0.0056 0.000 50 53 0.11090 51 53 -0.10712 51 55 0.23823 51 56 0.59783 51 57 -0.21244 8 Singlet-A 6.3787 194.37 0.0619 0.000 49 53 0.13707 50 53 0.40413 50 54 0.10264 50 55 0.46208 51 53 0.13483 51 54 -0.10870 52 53 0.10373 52 54 0.13257 9 Singlet-A 6.3863 194.14 0.0140 0.000 50 54 -0.10760 52 56 0.21984 52 57 0.60035 52 58 0.19187 10 Singlet-A 6.4203 193.11 0.0869 0.000 50 54 0.56295 50 55 -0.19598 51 53 0.17310 51 54 0.16508 51 55 0.10767 52 54 0.13379 52 57 0.13884 PT10869.300S 2024-09-17T04:37:26.000 -19.17202 -19.10214 -14.35103 -10.32603 -10.23582 -10.21318 -10.18483 -10.18344 -10.17688 -10.17631 -10.17596 -10.17461 -10.15768 -10.15684 -1.11791 -1.03063 -0.94200 -0.86417 -0.80557 -0.76141 -0.74101 -0.71640 -0.68479 -0.64132 -0.62305 -0.60040 -0.58041 -0.55345 -0.50169 -0.49757 -0.48918 -0.46956 -0.46179 -0.44742 -0.43728 -0.43488 -0.42863 -0.41927 -0.41304 -0.40634 -0.38807 -0.38326 -0.36415 -0.36307 -0.34320 -0.33974 -0.33312 -0.31397 -0.29251 -0.27329 -0.25363 -0.24532 -0.01570 -0.01313 -0.00589 0.00578 0.01396 0.01894 0.02872 0.03207 0.03585 0.03674 0.04327 0.05279 0.05526 0.06071 0.06534 0.06888 0.07190 0.07747 0.09086 0.09186 0.09387 0.10144 0.11006 0.11287 0.11570 0.12100 0.12186 0.12830 0.12934 0.13481 0.14523 0.14764 0.15353 0.15656 0.15823 0.16742 0.16879 0.17746 0.18096 0.18608 0.19019 0.19303 0.19793 0.20118 0.20204 0.20716 0.20949 0.21045 0.21334 0.22441 0.22616 0.22636 0.23478 0.23764 0.24190 0.24926 0.24998 0.25176 0.25971 0.26244 0.26333 0.26516 0.27364 0.27901 0.28381 0.28821 0.29776 0.29998 0.30837 0.31083 0.31830 0.32077 0.32941 0.33457 0.34006 0.35087 0.35998 0.37234 0.37493 0.38354 0.38845 0.40168 0.40736 0.42356 0.42824 0.43558 0.44135 0.45230 0.46107 0.47960 0.48279 0.50485 0.51835 0.52635 0.53505 0.53859 0.54866 0.55274 0.55763 0.56774 0.57756 0.58256 0.59112 0.60321 0.61206 0.61633 0.62666 0.63646 0.64650 0.65415 0.65895 0.66276 0.67613 0.67641 0.68563 0.68996 0.69769 0.70031 0.70343 0.71333 0.72306 0.72452 0.72703 0.73633 0.74406 0.75742 0.77584 0.77844 0.78526 0.79852 0.80746 0.83248 0.84283 0.84818 0.86223 0.87569 0.88079 0.89492 0.90714 0.92464 0.93220 0.94666 0.98171 0.98914 0.99747 1.00909 1.02952 1.03937 1.04610 1.05281 1.08487 1.09231 1.11678 1.12845 1.13413 1.14565 1.15548 1.18414 1.20371 1.21007 1.23635 1.24812 1.25206 1.28333 1.29596 1.31147 1.33218 1.33677 1.36894 1.41706 1.43102 1.44782 1.46310 1.47264 1.48342 1.48969 1.49477 1.50626 1.52036 1.52624 1.53572 1.54656 1.55262 1.55979 1.57037 1.57334 1.57807 1.59276 1.60289 1.62660 1.63148 1.64116 1.65271 1.65506 1.68067 1.69325 1.70184 1.72264 1.72684 1.74380 1.74774 1.75360 1.76393 1.77135 1.77902 1.79422 1.79859 1.82056 1.83070 1.85610 1.85691 1.89245 1.90188 1.92490 1.93033 1.93368 1.94934 1.96549 1.96768 1.99489 2.01162 2.02728 2.03289 2.04928 2.05791 2.07348 2.08207 2.10543 2.11754 2.13193 2.14263 2.17264 2.20523 2.24116 2.26312 2.29190 2.30541 2.31526 2.34799 2.38981 2.39442 2.39749 2.40462 2.40511 2.42923 2.46106 2.48454 2.49466 2.51560 2.51829 2.53199 2.53925 2.55804 2.56063 2.58172 2.59542 2.62452 2.62721 2.63903 2.65817 2.68285 2.69982 2.70665 2.70807 2.71999 2.73412 2.75523 2.75555 2.76535 2.77702 2.78427 2.78677 2.81014 2.82421 2.83439 2.85018 2.86495 2.89572 2.89954 2.92023 2.92643 2.93105 2.93619 2.95247 2.99089 3.00453 3.03482 3.08290 3.10147 3.12421 3.13476 3.17383 3.19355 3.22168 3.29079 3.35173 3.37464 3.40434 3.41295 3.42991 3.45262 3.54018 3.58460 3.60422 3.63645 3.69526 3.74640 3.76132 3.79263 3.79929 3.81703 3.84219 3.86308 3.87006 3.95212 4.03911 4.05586 4.10375 4.12159 4.18026 4.22450 4.29430 4.38309 4.80543 4.84837 4.90686 5.11013 5.14617 5.25190 5.46448 5.76514 5.91210 23.58581 23.85078 23.86363 23.91655 23.94318 23.97280 23.97836 24.00040 24.07864 24.09850 24.19756 35.59508 49.95600 50.04286 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.049261 -0.268691 -0.317559 0.226775 1.415181 -0.541149 -0.507085 -1.341322 -0.653198 0.482142 -0.058498 -0.246798 -0.097456 -0.236838 0.112057 0.134943 0.151489 0.151817 0.147157 0.136646 0.131002 0.115424 0.129451 0.123222 0.126845 0.266376 0.175885 0.152791 0.138653 -0.00000 -1.2922 1.4817 -1.7091 2.6051 -69.5375 -82.7555 -88.8948 -2.7343 6.2235 3.4598 10.8584 -2.3596 -8.4989 -2.7343 6.2235 3.4598 -61.1056 -10.3667 -3.1074 5.0864 -0.8887 -3.2597 -13.8594 5.5909 -6.7637 -1.4325 -2186.5323 -1248.7731 -354.0797 -9.6562 50.8692 -16.2134 20.2044 9.0535 -3.9807 -612.1136 -482.2188 -290.6873 -4.9801 13.5560 4.8247 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON36 ALCAMI 2024-09-17T00:00:00.000 0 Electronic spectrum Isoprocarb CONF12 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-633.6347951 RMSD=4.179e-09 PG=C01 [X(C11H15N1O2)] 0 0.7422919948 0.137013505 -0.6622217724 0 1.7173076345 1.0094982664 1.2216146925 0 2.9384371036 -0.0820918131 -0.3782384159 0 -1.2211441159 -1.9421830571 -0.1619911503 0 -1.5082585524 -0.4516664953 -0.0604658935 0 -0.1675176891 -2.4219359856 0.8531333155 0 -0.856824967 -2.3685376674 -1.5959374962 0 -0.5405665328 0.5361103736 -0.272590444 0 -2.7994896018 -0.00753397 0.2519937704 0 -0.8289290804 1.8924344126 -0.1771892462 0 -3.1098343239 1.3459345913 0.3559939903 0 -2.1192168387 2.3017879926 0.1424499374 0 1.8036337098 0.424553113 0.1688680914 0 4.2434778211 0.1539290762 0.2168124577 0 -2.1607885542 -2.4443366003 0.0943234163 0 -0.1268421101 -3.5153729648 0.8606551377 0 -0.4084142755 -2.0817339823 1.8630351026 0 0.8287803816 -2.0552415424 0.601157658 0 0.080974298 -1.9083584338 -1.9121176412 0 -1.6360999709 -2.0721935893 -2.3029979834 0 -0.7421098802 -3.4554647193 -1.6507219081 0 -3.5753813996 -0.7473296769 0.4203614845 0 -0.0367395694 2.6114251446 -0.341443968 0 -4.1199265902 1.651442808 0.603880832 0 -2.3457645415 3.3584523812 0.2235232871 0 2.8709895761 -0.4652067695 -1.3076695388 0 4.1245178377 0.2417419325 1.2960175633 0 4.7060395924 1.0738410434 -0.1566744176 0 4.9000216181 -0.6900837795 -0.0005529694 Gaussian 16 17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 81 C1[X(C11H15NO2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.12319999999994 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;3;1;2;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nO0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7423,.137,-.6622;1.7173,1.0095,1.2216;2.9384,-.0821,-.3782;-1.2211,-1.9422,-.162;-1.5083,-.4517,-.0605;-.1675,-2.4219,.8531;-.8568,-2.3685,-1.5959;-.5406,.5361,-.2726;-2.7995,-.0075,.252;-.8289,1.8924,-.1772;-3.1098,1.3459,.356;-2.1192,2.3018,.1424;1.8036,.4246,.1689;4.2435,.1539,.2168;-2.1608,-2.4443,.0943;-.1268,-3.5154,.8607;-.4084,-2.0817,1.863;.8288,-2.0552,.6012;.081,-1.9084,-1.9121;-1.6361,-2.0722,-2.303;-.7421,-3.4555,-1.6507;-3.5754,-.7473,.4204;-.0367,2.6114,-.3414;-4.1199,1.6514,.6039;-2.3458,3.3585,.2235;2.871,-.4652,-1.3077;4.1245,.2417,1.296;4.706,1.0738,-.1567;4.9,-.6901,-.0006; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Isoprocarb CONF12 gas Redundant internal coordinates found in file. (old form). 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 765 A 681 A 681 977 765 52 52 910.8382431582 29 29 29 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 -0.0267183918 0.000000 2.293627 0.000000 2.225243 2.289597 0.000000 2.903166 4.388768 4.561668 0.000000 2.402838 3.766034 4.473328 1.521309 0.000000 3.110028 3.932313 4.078983 1.539730 2.552295 0.000000 3.115572 5.096654 4.595067 1.539711 2.540951 2.544788 0.000000 1.398863 2.748589 3.535082 2.572422 1.398974 3.186920 3.207530 0.000000 3.660724 4.730325 5.772916 2.530894 1.400772 3.621875 3.572553 2.381905 0.000000 2.405306 3.036371 4.258195 3.854654 2.443342 4.484732 4.491048 1.389917 2.770774 0.000000 4.163788 4.915668 6.257791 3.827163 2.443328 4.806373 4.762708 2.766238 1.392482 2.405301 0.000000 3.677224 4.189693 5.615502 4.348622 2.827712 5.160210 5.140775 2.404582 2.409925 1.390893 1.393047 0.000000 1.378345 1.207431 1.357864 3.854892 3.433509 3.529328 4.241926 2.388013 4.624106 3.033944 5.002612 4.348961 0.000000 3.609888 2.850116 1.453590 5.865089 5.790173 5.147511 5.971766 4.824174 7.044906 5.376518 7.450601 6.715855 2.455275 0.000000 3.957727 5.314075 5.639647 1.095804 2.102496 2.132938 2.136129 3.412156 2.524046 4.544794 3.916033 4.746551 4.894153 6.912352 0.000000 4.051478 4.899555 4.766363 2.172148 3.484691 1.094219 2.807660 4.227284 4.451792 5.551074 5.725839 6.190698 4.441658 5.742648 2.423081 0.000000 3.553011 3.806026 4.497031 2.186489 2.750751 1.092552 3.499689 3.381046 3.551760 4.487022 4.617115 5.010242 3.747644 5.417411 2.516076 1.771827 0.000000 2.531717 3.250704 3.050113 2.190290 2.910490 1.091131 2.786870 3.058374 4.180833 4.351778 5.209682 5.280607 2.699369 4.085133 3.057090 1.764238 1.767396 0.000000 2.486589 4.583858 3.721979 2.181651 2.841870 2.823495 1.091422 3.008287 4.073522 4.275971 5.090777 5.175657 3.569388 5.109971 3.055909 3.211534 3.810687 2.626279 0.000000 3.637237 5.758912 5.347111 2.184720 2.769730 3.498602 1.093171 3.482240 3.484864 4.570434 4.574465 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5.082151 7.327150 5.807174 7.251140 6.003079 6.287164 6.179751 6.031488 7.246652 4.290472 2.491753 2.491226 0.000000 2.304479 3.146906 1.007556 4.498844 4.553407 4.210746 4.195518 3.703072 5.898843 4.530547 6.466704 5.887382 2.027581 2.142685 5.585815 4.795012 4.839527 3.215968 3.198786 4.887427 4.702533 6.679924 4.342136 7.550307 6.646762 0.000000 3.909619 2.527775 2.077207 5.955789 5.835155 5.070788 6.323823 4.930537 7.006711 5.425105 7.378261 6.675233 2.586579 1.089287 6.940041 5.690300 5.125185 4.076868 5.591539 7.175788 6.785033 7.812393 5.060903 8.392686 7.261452 2.974945 0.000000 4.104207 3.291860 2.123603 6.650409 6.399526 6.082083 6.698277 5.275364 7.594034 5.595212 7.837394 6.941286 2.991908 1.095305 7.719709 6.741854 6.339915 5.039703 5.776359 7.397768 7.240796 8.498916 4.989214 8.877485 7.422395 2.657229 1.772250 0.000000 4.290526 3.809454 2.088089 6.249999 6.412994 5.422919 6.205138 5.583687 7.733830 6.286611 8.272260 7.631609 3.295260 1.091171 7.276087 5.830377 5.795614 4.335979 5.325551 7.066284 6.496463 8.486042 5.948763 9.338498 8.303148 2.424066 1.775049 1.781413 0.000000 C11H15NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.12319999999994 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;3;1;2;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nO0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7196,-.1002,-.6907;-1.7015,-1.3133,.9901;-2.9286,-.0105,-.4379;1.1474,1.9326,.2095;1.4914,.4576,.0668;.0527,2.1957,1.2598;.7989,2.5825,-1.1421;.569,-.5137,-.3367;2.7919,.0131,.3374;.909,-1.8555,-.4628;3.1536,-1.3265,.2209;2.2071,-2.267,-.1793;-1.7872,-.5619,.0488;-4.2364,-.3901,.0707;2.0602,2.4171,.5739;-.0317,3.2699,1.4503;.2841,1.6981,2.2046;-.9222,1.8419,.9208;-.1123,2.1496,-1.5584;1.6052,2.4381,-1.866;.6422,3.6583,-1.0164;3.5337,.7408,.6505;.1501,-2.5639,-.7688;4.1692,-1.6335,.4431;2.4737,-3.3134,-.2708;-2.8555,.5267,-1.2871;-4.1385,-.6552,1.1227;-4.6532,-1.2493,-.4657;-4.921,.4546,-.0204; 1.0043447 0.5225229 0.3900020 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. One-electron integral symmetry used in STVInt NBasis= 681 RedAO= T EigKep= 1.05D-06 NBF= 681 NBsUse= 679 1.00D-06 EigRej= 9.71D-07 NBFU= 679 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 758 758 758 758 758 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -633.639115279518 -633.678471392562 -0.039356113044 -633.678457530862 0.000013861700 -633.678635118637 -0.000177587775 -633.678650934319 -0.000015815682 -633.678655651835 -0.000004717516 -633.678655857012 -0.000000205177 -633.678655876165 -0.000000019153 -633.678655877578 -0.000000001413 -633.678655877856 -0.000000000278 -633.678655877986 -0.000000000131 -633.678655878 11 6.307484893490e+02 -3.298251693999e+03 1.123013024006e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414393826 LenY= 1413807836 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. Fock matrices will be formed incrementally for 20 cycles. PT8700.700S 2024-09-17T04:55:40.000 -19.17183 -19.10064 -14.34985 -10.32279 -10.23413 -10.21118 -10.18371 -10.18252 -10.17539 -10.17488 -10.17471 -10.17316 -10.15702 -10.15591 -1.11448 -1.02703 -0.93989 -0.86241 -0.80463 -0.75939 -0.73972 -0.71481 -0.68470 -0.63950 -0.62181 -0.59890 -0.57878 -0.55218 -0.50056 -0.49656 -0.48812 -0.46854 -0.46076 -0.44639 -0.43659 -0.43429 -0.42759 -0.41860 -0.41266 -0.40527 -0.38728 -0.38324 -0.36375 -0.36221 -0.34315 -0.33951 -0.33268 -0.31344 -0.29176 -0.27322 -0.25353 -0.24515 -0.01614 -0.01349 -0.00716 0.00499 0.01280 0.01827 0.02826 0.03094 0.03535 0.03678 0.04151 0.05134 0.05377 0.05941 0.06404 0.06752 0.07053 0.07584 0.08879 0.08987 0.09331 0.09930 0.10852 0.11082 0.11493 0.11805 0.12262 0.12588 0.12837 0.13294 0.14312 0.14603 0.15062 0.15464 0.15727 0.16378 0.16502 0.17588 0.17653 0.18100 0.18538 0.18944 0.19250 0.19479 0.19725 0.20332 0.20353 0.20481 0.20801 0.21809 0.22026 0.22206 0.22798 0.23018 0.23541 0.24087 0.24322 0.24612 0.25169 0.25592 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1.06676 1.06824 1.07204 1.08672 1.09656 1.10523 1.10752 1.12075 1.12551 1.12695 1.13212 1.13510 1.14931 1.15388 1.16150 1.16713 1.17394 1.17835 1.18380 1.18666 1.19324 1.19992 1.20831 1.21462 1.21712 1.22710 1.23065 1.23932 1.24547 1.24927 1.25582 1.25982 1.27315 1.27562 1.28206 1.28902 1.29509 1.30145 1.31319 1.31969 1.32771 1.33286 1.34018 1.35317 1.36047 1.36634 1.37212 1.38362 1.39070 1.39653 1.39932 1.40160 1.40974 1.42031 1.43490 1.43640 1.43959 1.44210 1.44994 1.45537 1.45689 1.47665 1.48176 1.48851 1.50422 1.51328 1.51841 1.52327 1.52962 1.54795 1.56147 1.57460 1.58100 1.58553 1.60309 1.61393 1.63163 1.64026 1.64515 1.66305 1.66604 1.68078 1.68840 1.70437 1.71352 1.72561 1.76339 1.76777 1.78671 1.78915 1.80419 1.80542 1.82444 1.85616 1.86146 1.87157 1.91068 1.91566 1.92481 1.93408 1.94209 1.95495 1.97513 2.00088 2.00932 2.02463 2.03666 2.04970 2.05207 2.06563 2.06744 2.08197 2.09142 2.09873 2.12165 2.12474 2.14746 2.16177 2.17047 2.18225 2.19555 2.22310 2.25034 2.27757 2.27962 2.28564 2.31233 2.32525 2.36469 2.37677 2.39199 2.40414 2.42139 2.42862 2.44799 2.47448 2.47709 2.49040 2.50414 2.54045 2.55730 2.57676 2.61442 2.63796 2.65697 2.66473 2.68973 2.71924 2.73255 2.75282 2.75674 2.77282 2.79114 2.79677 2.80104 2.81717 2.82860 2.83930 2.85266 2.85787 2.87016 2.87566 2.88258 2.89595 2.90287 2.91373 2.91955 2.92576 2.92916 2.94149 2.95127 2.95783 2.99262 2.99452 3.01849 3.03325 3.04352 3.05004 3.05905 3.07723 3.08342 3.11335 3.12097 3.12470 3.13831 3.14689 3.17708 3.17962 3.19334 3.19706 3.20675 3.21914 3.22228 3.23185 3.25439 3.26423 3.26749 3.27795 3.28812 3.30244 3.30821 3.32320 3.32819 3.33158 3.34718 3.36870 3.37308 3.37796 3.39878 3.41092 3.42425 3.43416 3.44619 3.45700 3.45877 3.46860 3.49381 3.50692 3.51452 3.54324 3.55473 3.56222 3.58145 3.58526 3.60937 3.62338 3.64593 3.64778 3.67621 3.67837 3.69143 3.69761 3.70629 3.72090 3.74364 3.76166 3.76984 3.77736 3.79530 3.80910 3.82395 3.82671 3.85298 3.85810 3.86990 3.90156 3.92439 3.94334 3.94775 3.96456 3.96615 3.99910 4.03989 4.07632 4.09163 4.09964 4.13482 4.14103 4.16772 4.18301 4.18742 4.20878 4.21800 4.22592 4.25159 4.25741 4.26850 4.28106 4.28681 4.29563 4.31920 4.32889 4.33601 4.35181 4.35525 4.35866 4.36641 4.37964 4.39519 4.39677 4.40854 4.41508 4.43306 4.44617 4.44791 4.47528 4.49850 4.50843 4.52344 4.54248 4.54894 4.55204 4.57702 4.58614 4.59025 4.61956 4.62632 4.63691 4.66347 4.66527 4.68928 4.69510 4.72256 4.73837 4.76133 4.76563 4.78960 4.80364 4.81758 4.84166 4.87652 4.89814 4.93148 4.98210 5.00240 5.03685 5.12175 5.13690 5.18188 5.25378 5.28176 5.29047 5.35798 5.37412 5.41126 5.43238 5.46215 5.50588 5.53785 5.56464 5.61933 5.64161 5.68464 5.70131 5.72226 5.77635 5.78772 5.80079 5.81047 5.82260 5.83559 5.85399 5.88496 5.90826 5.94475 5.95873 6.01628 6.10758 6.11351 6.18460 6.24854 6.33419 6.43274 6.61864 6.65675 6.78052 6.98021 7.09531 7.12188 7.13497 7.15942 7.16624 7.20882 7.26924 7.27163 7.29033 7.29832 7.30732 7.31653 7.33127 7.34518 7.34770 7.36145 7.39080 7.42271 7.44723 7.45971 7.47037 7.48956 7.52337 7.57951 7.58590 7.64188 7.65167 7.66414 7.70154 7.74850 7.81252 7.81833 7.87733 7.89446 7.94577 7.95345 7.96879 7.98766 8.00424 8.02725 8.03159 8.03802 8.12165 8.15681 8.17409 8.23941 8.31246 8.33588 8.34677 8.46016 8.46732 8.50666 8.57805 8.58735 8.88699 9.39064 10.35682 10.60397 10.78342 11.19046 11.30979 14.43240 14.45885 14.48423 14.48926 14.62615 14.71486 14.86023 14.99784 15.16127 15.19469 24.08828 24.33170 24.35074 24.39176 24.52280 24.96934 24.99211 25.22151 25.37794 25.42510 25.80310 36.11494 50.25682 50.52858 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.650221 -0.705864 -0.826862 -0.193998 0.905387 -0.520506 -0.460910 0.276068 -0.478256 -0.103215 -0.425173 -0.027166 1.071419 -0.075408 0.081943 0.139387 0.152692 0.207327 0.161638 0.147162 0.138060 0.123559 0.132361 0.131297 0.132203 0.226288 0.165950 0.136554 0.138284 -0.00000 -1.2807 1.5190 -1.7176 2.6263 -70.0236 -82.7748 -88.5462 -2.6659 6.1500 3.3712 10.4246 -2.3266 -8.0980 -2.6659 6.1500 3.3712 -60.4246 -10.0084 -3.1384 4.6236 -0.2287 -3.5234 -13.6924 5.3543 -6.5272 -1.5197 -2200.8261 -1250.5394 -353.3904 -9.1427 49.8515 -14.1679 19.2476 9.0510 -3.9517 -612.7289 -481.6367 -290.0908 -4.4553 13.4464 4.8378 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON36 ALCAMI 2024-09-17T00:00:00.000 0 Single Point Isoprocarb CONF12 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-633.6786559 RMSD=5.435e-09 Dipole=0.5017544,-0.4948784,-0.7556301 Quadrupole=7.8570067,-0.9103999,-6.9466068,-1.4954559,-4.5721927,-1.490626 PG=C01 [X(C11H15N1O2)] 0 0.7422919948 0.137013505 -0.6622217724 0 1.7173076345 1.0094982664 1.2216146925 0 2.9384371036 -0.0820918131 -0.3782384159 0 -1.2211441159 -1.9421830571 -0.1619911503 0 -1.5082585524 -0.4516664953 -0.0604658935 0 -0.1675176891 -2.4219359856 0.8531333155 0 -0.856824967 -2.3685376674 -1.5959374962 0 -0.5405665328 0.5361103736 -0.272590444 0 -2.7994896018 -0.00753397 0.2519937704 0 -0.8289290804 1.8924344126 -0.1771892462 0 -3.1098343239 1.3459345913 0.3559939903 0 -2.1192168387 2.3017879926 0.1424499374 0 1.8036337098 0.424553113 0.1688680914 0 4.2434778211 0.1539290762 0.2168124577 0 -2.1607885542 -2.4443366003 0.0943234163 0 -0.1268421101 -3.5153729648 0.8606551377 0 -0.4084142755 -2.0817339823 1.8630351026 0 0.8287803816 -2.0552415424 0.601157658 0 0.080974298 -1.9083584338 -1.9121176412 0 -1.6360999709 -2.0721935893 -2.3029979834 0 -0.7421098802 -3.4554647193 -1.6507219081 0 -3.5753813996 -0.7473296769 0.4203614845 0 -0.0367395694 2.6114251446 -0.341443968 0 -4.1199265902 1.651442808 0.603880832 0 -2.3457645415 3.3584523812 0.2235232871 0 2.8709895761 -0.4652067695 -1.3076695388 0 4.1245178377 0.2417419325 1.2960175633 0 4.7060395924 1.0738410434 -0.1566744176 0 4.9000216181 -0.6900837795 -0.0005529694