Gaussian 16 GINC-O0170 OSASU81 Checkingoptimization ES64L-G16RevA.03 11-Jul-2024 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 18 18 29 29 283 (5D, 7F) def2TZVP 48 48 C1[X(C4H11NO2)] C1[X(C4H11NO2)] RM06L def2TZVP FOpt #popt freq scrf=(smd,solvent=ethanol,iterative) def2tzvp m06l 94.0483 0 1 AuxInfo=1/0/N:3,11,2,12,6,1,14/E:(1,2)(3,4)(6,7)/rA:18nOCCHHNHHHHCCHOHHHH/rB:s1;s2;s2;s2;s3;s3;s3;s1;s6;s6;s11;s11;s12;s12;s12;s14;s11;/rC:2.1418,-.8064,.0787;3.0889,.2631,.074;4.4752,-.3462,-.0837;3.0499,.8385,1.0063;2.8912,.9531,-.7595;5.4811,.7194,-.1516;4.4656,-1.0143,-.9569;4.6851,-.9648,.7927;1.2658,-.447,.2434;5.4674,1.1822,-1.0546;6.836,.1834,.043;7.7605,1.3321,.4218;6.7881,-.5159,.8819;7.1664,2.024,1.5214;8.7468,.932,.6844;7.8853,2.0055,-.4389;7.767,2.7132,1.8179;7.2302,-.3337,-.8068; g16 /usr/local/gaussian/g16a03/g16/l1.exe "/tmp/slurmtmp.32018259/Gau-18327.inp" -scrdir="/tmp/slurmtmp.32018259/" nprocshared=28 mem=110GB chk=run.chk #p opt freq scrf=(smd,solvent=ethanol,iterative) def2tzvp m06l 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=44,7=101,11=2,25=1,30=1,70=32201,71=1,72=4,74=-53,140=2/1,2,3 4//1 5/5=2,38=5,53=4/2 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=44,7=101,11=2,25=1,30=1,70=32205,71=1,72=4,74=-53,140=2/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=4/2 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 Checking optimization 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 12 12 1 1 14 1 1 1 1 12 12 1 16 1 1 1 1 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 1 1 2 1 1 1 1 0 0 1 0 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 (Enter /usr/local/gaussian/g16a03/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 2 2 2 3 3 3 6 6 11 11 11 12 12 12 14 2 9 3 4 5 6 7 8 10 11 12 13 18 14 15 16 17 1.4286 0.9611 1.5225 1.0963 1.0999 1.4669 1.0995 1.0931 1.0148 1.47 1.5225 1.0931 1.07 1.4286 1.0963 1.0999 0.9611 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 2 1 1 1 3 3 4 2 2 2 6 6 7 3 3 10 6 6 6 12 12 13 11 11 11 14 14 15 12 1 2 2 2 2 2 2 3 3 3 3 3 3 6 6 6 11 11 11 11 11 11 12 12 12 12 12 12 14 9 3 4 5 4 5 5 6 7 8 7 8 8 10 11 11 12 13 18 13 18 18 14 15 16 15 16 16 17 108.9558 107.7197 111.5022 110.6704 109.2983 109.648 107.9886 109.787 108.5113 108.5647 114.2399 108.4523 107.1257 111.2969 111.1673 107.255 108.5113 107.1257 114.2399 108.5647 109.787 108.4523 107.7197 109.2983 109.648 111.5022 110.6704 107.9886 108.9558 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 9 9 9 1 1 1 4 4 4 5 5 5 2 2 7 7 8 8 3 3 3 10 10 10 6 6 6 13 13 13 18 18 18 11 15 16 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 12 12 12 2 2 2 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 3 4 5 6 7 8 6 7 8 6 7 8 10 11 10 11 10 11 12 13 18 12 13 18 14 15 16 14 15 16 14 15 16 17 17 17 175.8071 55.8881 -64.337 177.6081 52.1167 -63.9891 -61.0876 173.4211 57.3153 57.1066 -68.3848 175.5095 -75.0804 165.4248 47.0619 -72.4329 166.4472 46.9524 -161.4514 -44.4192 75.7107 76.6712 -166.2967 -46.1668 52.1167 173.4211 -68.3848 -63.9891 57.3153 175.5095 177.6081 -61.0876 57.1066 175.8071 55.8881 -64.337 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 318 A 283 A 445 318 319.9847842774 18 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 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 Berny optimization. local minimum Step number 11 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00144 0.00290 0.00434 0.00515 0.00794 0.01324 0.02694 0.04311 0.04393 0.05182 0.05351 0.05509 0.05646 0.05924 0.06101 0.09067 0.09463 0.10867 0.11035 0.11613 0.12684 0.13013 0.13647 0.14158 0.16031 0.17398 0.19253 0.22129 0.22248 0.23729 0.24757 0.29854 0.32883 0.33583 0.33681 0.33774 0.33957 0.34097 0.34138 0.34501 0.34613 0.36939 0.37305 0.41033 0.44126 0.45134 0.55260 0.55499 -2.92927533e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 2.68305 1.81898 2.84729 2.07196 2.07520 2.74346 2.08327 2.06722 1.91970 2.75009 2.84034 2.06760 2.08112 2.68644 2.07086 2.07519 1.81918 1.88373 1.88485 1.93940 1.93352 1.92014 1.91673 1.86951 1.93232 1.90175 1.90976 1.97012 1.89436 1.85329 1.89025 1.95682 1.88387 1.96039 1.88987 1.96271 1.90879 1.88405 1.85468 1.91232 1.90271 1.91683 1.93290 1.92927 1.86924 1.88095 -3.13476 1.04099 -1.03505 3.11239 0.93576 -1.08360 -1.05138 3.05518 1.03582 1.00218 -1.17444 3.08938 -1.04186 -3.11856 1.09538 -0.98131 -3.13829 1.06820 3.07822 -1.09531 0.94866 0.99777 3.10742 -1.13180 1.15117 -3.01417 -0.97114 -0.94756 1.17030 -3.06986 -2.95834 -0.84049 1.20254 -3.13500 1.04863 -1.02019 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 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 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 -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 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00000 -0.00000 0.00001 -0.00001 -0.00004 0.00000 0.00000 -0.00001 -0.00007 0.00003 0.00001 0.00000 0.00002 -0.00001 -0.00000 0.00000 0.00000 0.00003 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00005 0.00001 0.00002 0.00002 0.00000 0.00000 0.00003 0.00008 0.00004 -0.00004 0.00003 0.00002 -0.00004 0.00006 -0.00002 -0.00001 0.00005 0.00001 -0.00003 -0.00000 -0.00001 0.00002 0.00081 0.00081 0.00082 0.00004 0.00005 0.00003 0.00007 0.00007 0.00005 0.00004 0.00004 0.00002 0.00018 0.00006 0.00017 0.00005 0.00018 0.00006 0.00000 -0.00006 -0.00006 -0.00011 -0.00017 -0.00017 0.00035 0.00033 0.00036 0.00038 0.00036 0.00038 0.00040 0.00038 0.00040 0.00086 0.00083 0.00086 0.00000 0.00001 0.00004 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00002 -0.00001 -0.00000 0.00002 0.00001 -0.00002 -0.00000 0.00004 0.00005 0.00000 0.00002 -0.00002 -0.00005 0.00001 0.00002 -0.00004 -0.00003 0.00002 0.00005 -0.00003 0.00005 0.00011 0.00001 0.00005 0.00003 0.00001 -0.00005 -0.00006 0.00001 -0.00004 0.00001 -0.00002 0.00002 -0.00001 0.00004 -0.00004 -0.00024 -0.00024 -0.00027 -0.00011 -0.00012 -0.00005 -0.00009 -0.00010 -0.00003 -0.00013 -0.00014 -0.00007 0.00009 -0.00004 0.00007 -0.00005 0.00008 -0.00005 0.00010 0.00009 0.00013 -0.00005 -0.00005 -0.00002 -0.00010 -0.00009 -0.00005 -0.00014 -0.00013 -0.00009 -0.00009 -0.00009 -0.00004 0.00036 0.00036 0.00031 -0.00001 0.00000 0.00004 0.00001 -0.00000 -0.00006 0.00001 0.00001 -0.00001 -0.00007 0.00004 0.00001 -0.00000 0.00003 0.00000 -0.00002 0.00000 0.00004 0.00008 0.00002 0.00001 -0.00005 -0.00006 -0.00000 -0.00003 -0.00002 -0.00001 0.00004 0.00005 -0.00003 0.00008 0.00020 0.00006 0.00001 0.00006 0.00004 -0.00009 -0.00000 -0.00002 -0.00005 0.00005 -0.00001 -0.00001 -0.00001 0.00003 -0.00001 0.00057 0.00056 0.00055 -0.00006 -0.00007 -0.00003 -0.00002 -0.00003 0.00001 -0.00009 -0.00010 -0.00005 0.00026 0.00002 0.00024 -0.00000 0.00026 0.00002 0.00010 0.00003 0.00007 -0.00015 -0.00022 -0.00018 0.00025 0.00024 0.00031 0.00024 0.00023 0.00029 0.00030 0.00029 0.00036 0.00122 0.00120 0.00117 2.68304 1.81899 2.84733 2.07197 2.07520 2.74340 2.08328 2.06723 1.91969 2.75002 2.84039 2.06761 2.08112 2.68647 2.07086 2.07517 1.81918 1.88377 1.88493 1.93941 1.93353 1.92009 1.91667 1.86951 1.93229 1.90173 1.90975 1.97016 1.89441 1.85327 1.89033 1.95701 1.88393 1.96040 1.88992 1.96275 1.90870 1.88405 1.85467 1.91227 1.90277 1.91682 1.93289 1.92926 1.86928 1.88094 -3.13420 1.04155 -1.03451 3.11232 0.93569 -1.08363 -1.05140 3.05515 1.03583 1.00210 -1.17454 3.08933 -1.04160 -3.11854 1.09562 -0.98132 -3.13803 1.06822 3.07832 -1.09528 0.94873 0.99762 3.10720 -1.13198 1.15142 -3.01392 -0.97083 -0.94732 1.17052 -3.06957 -2.95803 -0.84019 1.20290 -3.13378 1.04983 -1.01903 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000005 0.001322 0.000301 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.450723e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 2 2 2 3 3 3 6 6 11 11 11 12 12 12 14 2 9 3 4 5 6 7 8 10 11 12 13 18 14 15 16 17 1.4198 0.9626 1.5067 1.0964 1.0982 1.4518 1.1024 1.0939 1.0159 1.4553 1.503 1.0941 1.1013 1.4216 1.0959 1.0981 0.9627 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 1 1 3 3 4 2 2 2 6 6 7 3 3 10 6 6 6 12 12 13 11 11 11 14 14 15 12 1 2 2 2 2 2 2 3 3 3 3 3 3 6 6 6 11 11 11 11 11 11 12 12 12 12 12 12 14 9 3 4 5 4 5 5 6 7 8 7 8 8 10 11 11 12 13 18 13 18 18 14 15 16 15 16 16 17 107.9299 107.994 111.1192 110.7823 110.0158 109.8207 107.1151 110.7137 108.9622 109.4212 112.8797 108.5391 106.1859 108.3034 112.1173 107.9378 112.322 108.2813 112.4552 109.3659 107.9483 106.2655 109.5678 109.0175 109.8264 110.7471 110.5393 107.0998 107.7707 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 1 1 1 4 4 4 5 5 5 2 2 7 7 8 8 3 3 3 10 10 10 6 6 6 13 13 13 18 18 18 11 15 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 12 12 2 2 2 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 3 4 5 6 7 8 6 7 8 6 7 8 10 11 10 11 10 11 12 13 18 12 13 18 14 15 16 14 15 16 14 15 16 17 17 -179.6086 59.6443 -59.3043 178.3266 53.6152 -62.0857 -60.2397 175.0489 59.348 57.4209 -67.2905 177.0086 -59.6945 -178.6805 62.7609 -56.2251 -179.8108 61.2032 176.3691 -62.7569 54.354 57.168 178.042 -64.8471 65.957 -172.699 -55.642 -54.2909 67.0531 -175.89 -169.5003 -48.1563 68.9006 -179.6222 60.0823 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 PCM SMD-Coulomb. Total charges None Iterative solution Ethanol 24.852000 1.852593 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 94.0483 AuxInfo=1/0/N:3,11,2,12,6,1,14/E:(1,2)(3,4)(6,7)/rA:18nOCCHHNHHHHCCHOHHHH/rB:s1;s2;s2;s2;s3;s3;s3;s1;s6;s6;s11;s11;s12;s12;s12;s14;s11;/rC:2.1418,-.8064,.0787;3.0889,.2631,.074;4.4751,-.3462,-.0837;3.0499,.8385,1.0063;2.8912,.9531,-.7595;5.4811,.7193,-.1516;4.4656,-1.0143,-.9569;4.6851,-.9649,.7927;1.2658,-.447,.2434;5.4674,1.1822,-1.0546;6.836,.1833,.043;7.7605,1.3322,.4218;6.7881,-.5159,.8819;7.1664,2.024,1.5214;8.7468,.932,.6844;7.8854,2.0055,-.4389;7.767,2.7132,1.8179;7.2302,-.3337,-.8068; 0.000000 1.428562 0.000000 2.383823 1.522464 0.000000 2.095375 1.096252 2.150077 0.000000 2.088020 1.099888 2.157254 1.776588 0.000000 3.678570 2.445797 1.466944 2.695501 2.670596 0.000000 2.552567 2.142368 1.099505 3.048099 2.527472 2.164538 0.000000 2.646325 2.138327 1.093099 2.443689 3.050548 2.088507 1.763973 0.000000 0.961113 1.963807 3.227560 2.327521 2.368075 4.391508 3.464283 3.501637 0.000000 4.037095 2.788461 2.064718 3.195193 2.603141 1.014786 2.416125 2.938399 4.689581 0.000000 4.797536 3.748132 2.422839 3.961290 4.098582 1.470000 2.837791 2.550856 5.609355 2.018827 0.000000 6.021696 4.805012 3.723696 4.772353 5.024910 2.428971 4.273516 3.856441 6.736359 2.731403 1.522464 0.000000 4.724165 3.865778 2.512176 3.977986 4.476418 2.074151 3.003942 2.152297 5.559560 2.894434 1.093099 2.138327 0.000000 5.944606 4.671364 3.928937 4.314635 4.962517 2.709412 4.760985 3.952344 6.523459 3.198516 2.383823 1.428562 2.646325 0.000000 6.856691 5.729914 4.524427 5.706726 6.031034 3.377650 4.981000 4.484096 7.619777 3.720359 2.150077 1.096252 2.443689 2.095375 0.000000 6.415846 5.128872 4.157671 5.179974 5.113945 2.741744 4.591557 4.536713 7.092174 2.627469 2.157254 1.099888 3.050548 2.088020 1.776588 0.000000 6.859680 5.561418 4.879784 5.140487 5.789219 3.616584 5.700261 4.906900 7.398084 3.985379 3.227560 1.963807 3.501637 0.961113 2.327521 2.368075 0.000000 5.186406 4.275779 2.848355 4.704884 4.526020 2.144139 2.851063 3.071498 6.057185 2.338137 1.070000 2.136758 1.755040 3.314090 2.475045 2.456976 4.057209 0.000000 C4H11NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 94.0483 AuxInfo=1/0/N:3,11,2,12,6,1,14/E:(1,2)(3,4)(6,7)/rA:18nOCCHHNHHHHCCHOHHHH/rB:s1;s2;s2;s2;s3;s3;s3;s1;s6;s6;s11;s11;s12;s12;s12;s14;s11;/rC:3.3866,.0964,-.2829;2.1333,.5085,.2649;1.0888,-.522,-.1412;1.8351,1.4941,-.111;2.1891,.5659,1.3619;-.2088,-.1723,.447;1.4563,-1.5201,.1374;.9904,-.5075,-1.2298;4.0466,.7687,-.0929;-.233,-.3846,1.439;-1.2996,-.9265,-.1872;-2.6139,-.2182,.1108;-1.1258,-.8982,-1.266;-2.4634,1.1526,-.2619;-3.4214,-.7012,-.4518;-2.8467,-.3059,1.1822;-3.3041,1.6027,-.1428;-1.3621,-1.9498,.1191; 7.4020651 0.9537934 0.8913283 -18.96117 -18.95767 -14.15330 -10.08470 -10.08445 -10.06145 -10.05923 -0.98823 -0.98556 -0.86097 -0.71233 -0.65975 -0.56042 -0.55861 -0.47987 -0.47576 -0.43722 -0.42039 -0.40453 -0.38112 -0.37139 -0.34660 -0.32753 -0.32213 -0.30412 -0.28508 -0.23785 -0.23655 -0.19418 0.04947 0.05687 0.07205 0.07940 0.08552 0.10710 0.12097 0.12703 0.13633 0.14840 0.15434 0.15699 0.16459 0.17128 0.18893 0.20866 0.23134 0.23885 0.27849 0.27943 0.30481 0.31174 0.32050 0.32772 0.35053 0.35719 0.36782 0.37763 0.38945 0.39938 0.40414 0.40952 0.41350 0.42852 0.43114 0.43247 0.44544 0.45660 0.46982 0.47569 0.47777 0.49835 0.50478 0.52293 0.53289 0.54097 0.56193 0.58047 0.59032 0.62029 0.62464 0.66129 0.66920 0.71777 0.77742 0.78164 0.81558 0.81655 0.83745 0.85343 0.87394 0.89143 0.89836 0.90839 0.93648 0.98113 0.99833 1.04123 1.05574 1.07502 1.11773 1.14208 1.18040 1.19614 1.23259 1.28708 1.31359 1.33127 1.37961 1.38928 1.42370 1.44709 1.47594 1.48428 1.50900 1.53241 1.53734 1.55531 1.56761 1.57437 1.58959 1.59621 1.61631 1.63472 1.65257 1.68286 1.72490 1.76854 1.77057 1.80627 1.81435 1.82548 1.84000 1.86503 1.89136 1.89502 1.92089 1.93331 1.95384 1.97672 1.99235 2.00272 2.05570 2.07964 2.11923 2.14541 2.17388 2.19381 2.20698 2.23538 2.25321 2.27306 2.28091 2.30921 2.34768 2.35289 2.38233 2.41309 2.41908 2.45781 2.46780 2.48956 2.50127 2.51833 2.54629 2.56487 2.57716 2.60309 2.61647 2.64443 2.69811 2.71224 2.73101 2.76127 2.77142 2.78783 2.80617 2.84729 2.85024 2.85853 2.89036 2.89870 2.91383 2.92771 2.96461 2.99777 3.04386 3.08056 3.08362 3.10608 3.11654 3.14136 3.15940 3.17027 3.21027 3.22743 3.23127 3.26582 3.30980 3.32808 3.36629 3.37564 3.39696 3.42532 3.43030 3.46628 3.48211 3.49583 3.54153 3.56431 3.59207 3.61530 3.65939 3.69231 3.72698 3.82425 3.84048 3.84702 3.89339 3.92187 3.92891 3.93597 3.96058 3.98160 4.01764 4.03926 4.08517 4.11694 4.15426 4.16068 4.25787 4.30735 4.35210 4.38548 4.44585 4.46003 4.55292 4.71659 4.73496 4.75153 4.78076 4.86454 4.94214 4.98793 5.14995 5.21205 5.22946 5.33523 5.35863 5.39052 5.40330 5.48105 5.49440 5.50504 5.59785 5.61341 5.63964 5.70829 5.83913 5.86251 5.88229 5.90617 5.97810 6.00643 6.03828 6.40648 6.40899 6.57460 6.60005 6.82969 6.83353 6.86265 6.87347 7.11537 7.12185 7.30909 7.31119 22.41871 22.46592 22.53913 22.66556 32.43961 43.94541 43.95858 1-A. -1.8696 -0.3734 1.9913 2.7568 -32.0786 -42.7181 -42.7479 6.3390 1.6990 -0.2528 7.1029 -3.5365 -3.5664 6.3390 1.6990 -0.2528 -24.2470 8.1079 4.1800 -1.0338 40.5224 11.9400 -0.7641 -0.6519 0.5229 -1.3413 -981.4131 -179.6585 -87.1007 41.0016 27.9340 -15.4522 -4.6301 -0.5183 -2.1703 -195.8664 -239.5568 -48.9086 1.5047 -1.0396 0.4200 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 94.0483 AuxInfo=1/0/N:3,11,2,12,6,1,14/E:(1,2)(3,4)(6,7)/rA:18nOCCHHNHHHHCCHOHHHH/rB:s1;s2;s2;s2;s3;s3;s3;s1;s6;s6;s11;s11;s12;s12;s12;s14;s11;/rC:2.1437,-.8906,-.2095;3.0303,.1993,-.0049;4.4338,-.3462,.0482;2.7978,.7283,.927;2.9452,.9294,-.8208;5.3961,.7277,.2172;4.6185,-.9487,-.8563;4.5257,-1.032,.8955;1.2479,-.5404,-.2494;5.3055,1.3639,-.5696;6.766,.2372,.2416;7.7701,1.3522,.3286;6.8792,-.4215,1.1078;7.6403,2.0132,1.5805;8.7771,.9358,.2121;7.6151,2.0584,-.4979;8.2892,2.7238,1.6062;7.0106,-.3716,-.6429; 0.000000 1.419810 0.000000 2.368073 1.506720 0.000000 2.083226 1.096433 2.145525 0.000000 2.080441 1.098150 2.144346 1.765441 0.000000 3.657743 2.434180 1.451776 2.693495 2.669244 0.000000 2.558613 2.136592 1.102418 3.050758 2.515585 2.137169 0.000000 2.629682 2.136117 1.093927 2.466851 3.048055 2.077073 1.756229 0.000000 0.962565 1.945214 3.205673 2.322760 2.316718 4.362656 3.448985 3.506632 0.000000 3.899987 2.617591 2.016420 2.988746 2.413128 1.015861 2.429515 2.914627 4.493655 0.000000 4.779222 3.743939 2.411724 4.056774 4.025674 1.455283 2.687644 2.656503 5.594125 2.015056 0.000000 6.080845 4.889381 3.754164 5.046955 4.977959 2.457347 4.078121 4.065926 6.815784 2.623206 1.503044 0.000000 4.937718 4.054341 2.666159 4.244197 4.584898 2.076991 3.040866 2.440649 5.793778 2.911742 1.094126 2.132345 0.000000 6.469099 5.201510 4.265669 5.052596 5.383802 2.923652 4.882875 4.409444 7.122644 3.239705 2.389848 1.421603 2.594336 0.000000 6.893142 5.797796 4.531420 6.025466 5.922642 3.387406 4.688990 4.734246 7.686339 3.584117 2.129196 1.095851 2.499291 2.079802 0.000000 6.222237 4.971855 4.024981 5.196744 4.815297 2.684421 4.260385 4.586528 6.881572 2.412783 2.141191 1.098143 3.044652 2.079018 1.764793 0.000000 7.357212 6.051844 5.168758 5.882176 6.137531 3.779436 5.746813 5.364261 7.979862 3.935200 3.219606 1.945010 3.482779 0.962669 2.319197 2.307459 0.000000 4.913684 4.071296 2.667945 4.628393 4.272179 2.134243 2.469987 2.996229 5.778534 2.434054 1.101282 2.119466 1.756393 3.320737 2.358101 2.508238 4.034225 0.000000 C4H11NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 94.0483 AuxInfo=1/0/N:3,11,2,12,6,1,14/E:(1,2)(3,4)(6,7)/rA:18nOCCHHNHHHHCCHOHHHH/rB:s1;s2;s2;s2;s3;s3;s3;s1;s6;s6;s11;s11;s12;s12;s12;s14;s11;/rC:3.4866,-.0485,-.1634;2.246,.5426,.1937;1.1473,-.4163,-.1852;2.1022,1.5003,-.3204;2.2074,.7458,1.2722;-.1503,.1148,.1914;1.3567,-1.3986,.2692;1.1583,-.5725,-1.2678;4.1881,.5622,.0847;-.1554,.2615,1.1966;-1.2328,-.802,-.1333;-2.5689,-.2957,.3331;-1.2546,-.9365,-1.2189;-2.9117,.8794,-.3899;-3.3205,-1.0784,.1804;-2.5331,-.0882,1.4108;-3.7661,1.184,-.0676;-1.0797,-1.8034,.2986; 9.4676697 0.8664308 0.8307999 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= 316 316 316 316 316 MxSgAt= 18 MxSgA2= 18. 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 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= 316 316 316 316 316 MxSgAt= 18 MxSgA2= 18. 1 -7.35564716e-01 -1.46915123e-01 7.83422839e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 6 6 1 1 7 1 1 1 1 6 6 1 8 1 1 1 1 0.004996617 0.001480493 0.000201171 0.002909352 -0.006136494 -0.003106138 -0.007376723 0.012349986 -0.003606333 -0.001164184 -0.000073181 -0.000856993 -0.000213374 -0.000316016 0.001858420 0.002534417 -0.017908667 0.001136304 0.001478834 -0.000820187 0.000089509 0.001104853 0.000712477 -0.001121979 -0.000485019 0.002306062 0.000234650 -0.005020300 -0.001878979 -0.000253828 -0.008235780 0.025665906 0.022055539 -0.005135678 -0.003743796 -0.000654354 0.000958205 -0.000525837 -0.001409673 0.003601768 -0.003502714 -0.001478353 0.000089749 0.001744556 -0.000266254 0.000452244 -0.000113295 0.001867936 0.003122269 0.000310565 -0.001218031 0.006382752 -0.009550879 -0.013471591 0.025665906 0.006516850 (Enter /usr/local/gaussian/g16a03/g16/l716.exe) Closed 1 1 1 -364.318462504916 -364.318465405094 -0.000002900179 -364.318465399359 0.000000005736 -364.318465421495 -0.000000022137 -364.318465418112 0.000000003383 -364.318465421077 -0.000000002965 -364.318465413527 0.000000007550 -364.318465425971 -0.000000012444 -364.318465426 8 3.628637316079e+02 -1.489514916186e+03 4.441014247586e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14763735886 LenY= 14763634321 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/g16a03/g16/l716.exe) PT20527.300S 2024-07-11T23:48:21.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O C C H H N H H H H C C H O H H H H -0.635593 0.168354 0.126669 0.030560 0.029183 -0.477279 0.019485 0.044229 0.369310 0.180989 0.104502 0.144816 0.045391 -0.623402 0.039608 0.034383 0.363761 0.035034 -0.00000 -18.96260 -18.96035 -14.15553 -10.08596 -10.08520 -10.06231 -10.06101 -0.99233 -0.99027 -0.86951 -0.71781 -0.66251 -0.56243 -0.55981 -0.48053 -0.47788 -0.44227 -0.42221 -0.41308 -0.37988 -0.36995 -0.35315 -0.33322 -0.32181 -0.30359 -0.29161 -0.23859 -0.23742 -0.19682 0.04997 0.05638 0.06980 0.07920 0.09126 0.10501 0.11994 0.13183 0.13708 0.14114 0.15235 0.16148 0.16322 0.17316 0.19375 0.21988 0.23148 0.24695 0.27721 0.28386 0.30305 0.30678 0.32421 0.32981 0.35394 0.35673 0.36541 0.37634 0.37928 0.39364 0.40392 0.41053 0.41346 0.42525 0.43550 0.44141 0.44693 0.45417 0.46804 0.48105 0.48572 0.49487 0.50781 0.52832 0.53582 0.54721 0.55606 0.57411 0.58937 0.62321 0.66026 0.66708 0.67822 0.72711 0.74949 0.77914 0.80642 0.82187 0.83896 0.85214 0.85892 0.86995 0.89269 0.91061 0.91468 0.97213 0.99577 1.04783 1.06062 1.08125 1.12732 1.16147 1.17318 1.20475 1.23215 1.29262 1.31312 1.35092 1.37090 1.40343 1.42561 1.44373 1.46160 1.47347 1.50260 1.54032 1.54457 1.55668 1.57381 1.58262 1.58605 1.59552 1.59997 1.63631 1.65107 1.68531 1.73219 1.76472 1.76935 1.80770 1.81099 1.82591 1.84688 1.87711 1.88325 1.90880 1.92447 1.94219 1.95663 1.98214 1.99521 2.04006 2.06246 2.08248 2.13312 2.15224 2.16524 2.19173 2.19917 2.23833 2.24725 2.27198 2.28281 2.30679 2.34935 2.38646 2.39239 2.41892 2.42158 2.43714 2.46235 2.49360 2.49581 2.50615 2.55148 2.57009 2.57683 2.58983 2.62896 2.65017 2.67876 2.71793 2.73574 2.76193 2.78032 2.78250 2.80379 2.83840 2.86178 2.86882 2.87477 2.90696 2.91873 2.93299 2.93742 3.02488 3.04959 3.05974 3.09904 3.12456 3.14042 3.15185 3.15658 3.16152 3.17702 3.23506 3.24714 3.27609 3.28189 3.33329 3.35981 3.38700 3.40506 3.42464 3.44812 3.45915 3.49622 3.51162 3.54854 3.58003 3.60347 3.62195 3.63626 3.68947 3.73285 3.82479 3.84158 3.85520 3.89782 3.90832 3.91979 3.94848 3.96841 4.02051 4.04222 4.06392 4.12049 4.14185 4.16672 4.17782 4.26219 4.29718 4.37126 4.38166 4.43836 4.49044 4.54522 4.70271 4.74459 4.75442 4.83659 4.87256 4.94714 4.99190 5.16609 5.22807 5.27033 5.35566 5.36880 5.39600 5.41180 5.49445 5.51667 5.53198 5.59884 5.60657 5.66817 5.71701 5.85419 5.86403 5.88259 5.88825 5.97927 6.02526 6.05309 6.39756 6.40378 6.57828 6.59311 6.83802 6.84079 6.86494 6.87669 7.11401 7.11678 7.30595 7.31194 22.43618 22.50137 22.57764 22.68611 32.46336 43.94732 43.96453 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O C C H H N H H H H C C H O H H H H -0.634120 0.175111 0.124525 0.029117 0.029691 -0.476898 0.018651 0.043216 0.370665 0.172516 0.103198 0.156892 0.047203 -0.631024 0.038719 0.034115 0.368081 0.030341 -0.00000 -4.68520276e-01 -1.63070119e-02 1.24941248e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1909 -0.0414 3.1757 3.3919 -31.5750 -44.6007 -43.1389 7.6198 -1.1643 1.8285 8.1966 -4.8292 -3.3674 7.6198 -1.1643 1.8285 -23.7258 4.3202 3.2107 -0.0799 36.9924 23.1867 1.2815 1.0598 1.1387 -2.8283 -991.1089 -160.6293 -86.8997 48.1898 11.0355 -7.6402 -1.7187 0.1349 2.4059 -230.4900 -262.1196 -42.7021 11.8712 -1.5937 0.1778 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(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 -364.3184654 1.464E-9 1.002E-5 8.6653568,-3.7942456,-4.8711112,0.0353776,-0.745682,-2.3822316 C01 [X(C4H11N1O2)] 0.3901052 0.8027608 -0.9920694 0.000001913 0.000004851 -0.000002567 -0.000016496 -0.000011157 0.000006928 0.000021734 0.000023126 0.000010221 0.000003417 -0.000006367 0.000007673 0.000002041 0.000001461 0.000005658 0.000002753 -0.000030203 -0.000015758 -0.000003454 -0.000001692 -0.000005567 0.000000566 -0.000006979 -0.000004361 -0.000004268 -0.000005470 0.000009944 -0.000002974 0.000006963 0.000009020 -0.000026191 0.000008690 -0.000002239 0.000014925 0.000007108 -0.000021198 0.000009509 0.000000218 -0.000006042 0.000003367 -0.000006729 0.000015191 -0.000000613 0.000001903 -0.000003097 -0.000003744 0.000003788 0.000005847 -0.000004089 0.000002978 -0.000003324 0.000001604 0.000007510 -0.000006328 94.0483 AuxInfo=1/0/N:3,11,2,12,6,1,14/E:(1,2)(3,4)(6,7)/rA:18nOCCHHNHHHHCCHOHHHH/rB:s1;s2;s2;s2;s3;s3;s3;s1;s6;s6;s11;s11;s12;s12;s12;s14;s11;/rC:2.1436,-.8906,-.2095;3.0303,.1993,-.0049;4.4338,-.3462,.0482;2.7978,.7283,.927;2.9452,.9294,-.8208;5.3961,.7277,.2172;4.6185,-.9487,-.8563;4.5257,-1.032,.8955;1.2479,-.5404,-.2494;5.3055,1.3639,-.5696;6.766,.2372,.2416;7.7701,1.3522,.3286;6.8792,-.4215,1.1078;7.6403,2.0132,1.5805;8.7771,.9358,.2121;7.6151,2.0584,-.4979;8.2892,2.7238,1.6062;7.0106,-.3716,-.6429; Gaussian 16 GINC-O0170 OSASU81 Checking optimization ES64L-G16RevA.03 48 C1[X(C4H11NO2)] RM06L def2TZVP Freq #PGeom=AllCheck Guess=TCheck SCRF=Check GenChk RM06L/def2TZVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 94.0483 AuxInfo=1/0/N:3,11,2,12,6,1,14/E:(1,2)(3,4)(6,7)/rA:18nOCCHHNHHHHCCHOHHHH/rB:s1;s2;s2;s2;s3;s3;s3;s1;s6;s6;s11;s11;s12;s12;s12;s14;s11;/rC:2.1437,-.8906,-.2095;3.0303,.1993,-.0049;4.4338,-.3462,.0482;2.7978,.7283,.927;2.9452,.9294,-.8208;5.3961,.7277,.2172;4.6185,-.9487,-.8563;4.5257,-1.032,.8955;1.2479,-.5404,-.2494;5.3055,1.3639,-.5696;6.766,.2372,.2416;7.7701,1.3522,.3286;6.8792,-.4215,1.1078;7.6403,2.0132,1.5805;8.7771,.9358,.2121;7.6151,2.0584,-.4979;8.2892,2.7238,1.6062;7.0106,-.3716,-.6429; Checking optimization 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 16 12 12 1 1 14 1 1 1 1 12 12 1 16 1 1 1 1 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 1 1 2 1 1 1 1 0 0 1 0 1 1 1 1 5.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/g16a03/g16/l101.exe) Structure from the checkpoint file: "run.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 2 2 2 3 3 3 6 6 11 11 11 12 12 12 14 2 9 3 4 5 6 7 8 10 11 12 13 18 14 15 16 17 1.4198 0.9626 1.5067 1.0964 1.0982 1.4518 1.1024 1.0939 1.0159 1.4553 1.503 1.0941 1.1013 1.4216 1.0959 1.0981 0.9627 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 1 1 1 3 3 4 2 2 2 6 6 7 3 3 10 6 6 6 12 12 13 11 11 11 14 14 15 12 1 2 2 2 2 2 2 3 3 3 3 3 3 6 6 6 11 11 11 11 11 11 12 12 12 12 12 12 14 9 3 4 5 4 5 5 6 7 8 7 8 8 10 11 11 12 13 18 13 18 18 14 15 16 15 16 16 17 107.9299 107.994 111.1192 110.7823 110.0158 109.8207 107.1151 110.7137 108.9622 109.4212 112.8797 108.5391 106.1859 108.3034 112.1173 107.9378 112.322 108.2813 112.4552 109.3659 107.9483 106.2655 109.5678 109.0175 109.8264 110.7471 110.5393 107.0998 107.7707 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 9 9 1 1 1 4 4 4 5 5 5 2 2 7 7 8 8 3 3 3 10 10 10 6 6 6 13 13 13 18 18 18 11 15 16 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 12 12 12 2 2 2 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 3 4 5 6 7 8 6 7 8 6 7 8 10 11 10 11 10 11 12 13 18 12 13 18 14 15 16 14 15 16 14 15 16 17 17 17 -179.6086 59.6443 -59.3043 178.3266 53.6152 -62.0857 -60.2397 175.0489 59.348 57.4209 -67.2905 177.0086 -59.6945 -178.6805 62.7609 -56.2251 -179.8108 61.2032 176.3691 -62.7569 54.354 57.168 178.042 -64.8471 65.957 -172.699 -55.642 -54.2909 67.0531 -175.89 -169.5003 -48.1563 68.9006 -179.6222 60.0823 -58.4528 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00132 0.00171 0.00230 0.00279 0.00355 0.00381 0.02238 0.04360 0.04411 0.04464 0.04586 0.04878 0.04924 0.06140 0.06333 0.07960 0.08285 0.09876 0.09974 0.10209 0.11563 0.12303 0.12985 0.14620 0.14721 0.16055 0.16810 0.19632 0.22812 0.24078 0.25039 0.30373 0.30555 0.30824 0.31399 0.31787 0.31903 0.32273 0.32410 0.32836 0.33376 0.35208 0.36343 0.37536 0.39612 0.43086 0.52066 0.52193 Angle between quadratic step and forces= 73.95 degrees. 1 2 3 0.00064909 0.00000115 0.00000000 0.00000116 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 2.68305 1.81898 2.84729 2.07196 2.07520 2.74346 2.08327 2.06722 1.91970 2.75009 2.84034 2.06760 2.08112 2.68644 2.07086 2.07519 1.81918 1.88373 1.88485 1.93940 1.93352 1.92014 1.91673 1.86951 1.93232 1.90175 1.90976 1.97012 1.89436 1.85329 1.89025 1.95682 1.88387 1.96039 1.88987 1.96271 1.90879 1.88405 1.85468 1.91232 1.90271 1.91683 1.93290 1.92927 1.86924 1.88095 -3.13476 1.04099 -1.03505 3.11239 0.93576 -1.08360 -1.05138 3.05518 1.03582 1.00218 -1.17444 3.08938 -1.04186 -3.11856 1.09538 -0.98131 -3.13829 1.06820 3.07822 -1.09531 0.94866 0.99777 3.10742 -1.13180 1.15117 -3.01417 -0.97114 -0.94756 1.17030 -3.06986 -2.95834 -0.84049 1.20254 -3.13500 1.04863 -1.02019 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 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 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 -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 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00005 -0.00001 0.00002 -0.00010 0.00003 0.00000 -0.00001 -0.00009 0.00005 0.00001 0.00000 0.00004 0.00002 -0.00005 -0.00000 0.00002 0.00007 0.00002 0.00002 -0.00002 -0.00009 0.00000 -0.00006 -0.00004 0.00001 0.00006 0.00007 -0.00003 0.00008 0.00021 0.00007 0.00002 0.00007 0.00004 -0.00007 -0.00004 -0.00002 -0.00003 0.00001 0.00001 -0.00002 -0.00001 0.00005 -0.00001 -0.00128 -0.00131 -0.00134 -0.00046 -0.00047 -0.00041 -0.00040 -0.00041 -0.00035 -0.00047 -0.00048 -0.00042 0.00025 -0.00001 0.00020 -0.00007 0.00023 -0.00003 0.00001 -0.00002 0.00002 -0.00026 -0.00029 -0.00025 0.00038 0.00033 0.00041 0.00033 0.00028 0.00036 0.00041 0.00037 0.00044 0.00344 0.00346 0.00342 -0.00003 0.00001 0.00005 -0.00001 0.00002 -0.00010 0.00003 0.00000 -0.00001 -0.00009 0.00005 0.00001 0.00000 0.00004 0.00002 -0.00005 -0.00000 0.00002 0.00007 0.00002 0.00002 -0.00002 -0.00009 0.00000 -0.00006 -0.00004 0.00001 0.00006 0.00007 -0.00003 0.00008 0.00021 0.00007 0.00002 0.00007 0.00004 -0.00007 -0.00004 -0.00002 -0.00003 0.00001 0.00001 -0.00002 -0.00001 0.00005 -0.00001 -0.00128 -0.00131 -0.00134 -0.00046 -0.00047 -0.00041 -0.00040 -0.00041 -0.00035 -0.00047 -0.00048 -0.00042 0.00025 -0.00001 0.00020 -0.00007 0.00023 -0.00003 0.00001 -0.00002 0.00002 -0.00026 -0.00029 -0.00025 0.00038 0.00033 0.00041 0.00033 0.00028 0.00036 0.00041 0.00037 0.00044 0.00344 0.00346 0.00342 2.68302 1.81899 2.84734 2.07195 2.07522 2.74336 2.08329 2.06723 1.91969 2.75000 2.84039 2.06761 2.08112 2.68648 2.07088 2.07514 1.81918 1.88376 1.88492 1.93941 1.93353 1.92012 1.91664 1.86952 1.93226 1.90171 1.90977 1.97019 1.89443 1.85326 1.89034 1.95702 1.88394 1.96041 1.88994 1.96276 1.90872 1.88401 1.85466 1.91228 1.90272 1.91685 1.93288 1.92926 1.86929 1.88095 -3.13604 1.03968 -1.03639 3.11193 0.93529 -1.08401 -1.05178 3.05477 1.03547 1.00172 -1.17492 3.08897 -1.04161 -3.11858 1.09558 -0.98138 -3.13806 1.06816 3.07824 -1.09533 0.94868 0.99751 3.10713 -1.13205 1.15154 -3.01383 -0.97073 -0.94723 1.17058 -3.06950 -2.95792 -0.84011 1.20299 -3.13156 1.05210 -1.01677 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000005 0.003434 0.000649 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.955083e-08 def2TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F 318 A 283 A 283 445 318 29 29 318.2315317481 18 18 18 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 PCM SMD-Coulomb. Total charges None Matrix inversion Ethanol 24.852000 1.852593 0.000000 1.419810 0.000000 2.368073 1.506720 0.000000 2.083226 1.096433 2.145525 0.000000 2.080441 1.098150 2.144346 1.765441 0.000000 3.657743 2.434180 1.451776 2.693495 2.669244 0.000000 2.558613 2.136592 1.102418 3.050758 2.515585 2.137169 0.000000 2.629682 2.136117 1.093927 2.466851 3.048055 2.077073 1.756229 0.000000 0.962565 1.945214 3.205673 2.322760 2.316718 4.362656 3.448985 3.506632 0.000000 3.899987 2.617591 2.016420 2.988746 2.413128 1.015861 2.429515 2.914627 4.493655 0.000000 4.779222 3.743939 2.411724 4.056774 4.025674 1.455283 2.687644 2.656503 5.594125 2.015056 0.000000 6.080845 4.889381 3.754164 5.046955 4.977959 2.457347 4.078121 4.065926 6.815784 2.623206 1.503044 0.000000 4.937718 4.054341 2.666159 4.244197 4.584898 2.076991 3.040866 2.440649 5.793778 2.911742 1.094126 2.132345 0.000000 6.469099 5.201510 4.265669 5.052596 5.383802 2.923652 4.882875 4.409444 7.122644 3.239705 2.389848 1.421603 2.594336 0.000000 6.893142 5.797796 4.531420 6.025466 5.922642 3.387406 4.688990 4.734246 7.686339 3.584117 2.129196 1.095851 2.499291 2.079802 0.000000 6.222237 4.971855 4.024981 5.196744 4.815297 2.684421 4.260385 4.586528 6.881572 2.412783 2.141191 1.098143 3.044652 2.079018 1.764793 0.000000 7.357212 6.051844 5.168758 5.882176 6.137531 3.779436 5.746813 5.364261 7.979862 3.935200 3.219606 1.945010 3.482779 0.962669 2.319197 2.307459 0.000000 4.913684 4.071296 2.667945 4.628393 4.272179 2.134243 2.469987 2.996229 5.778534 2.434054 1.101282 2.119466 1.756393 3.320737 2.358101 2.508238 4.034225 0.000000 C4H11NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 94.0483 AuxInfo=1/0/N:3,11,2,12,6,1,14/E:(1,2)(3,4)(6,7)/rA:18nOCCHHNHHHHCCHOHHHH/rB:s1;s2;s2;s2;s3;s3;s3;s1;s6;s6;s11;s11;s12;s12;s12;s14;s11;/rC:3.4866,-.0485,-.1634;2.246,.5426,.1937;1.1473,-.4163,-.1852;2.1022,1.5003,-.3204;2.2074,.7458,1.2722;-.1503,.1148,.1914;1.3567,-1.3986,.2692;1.1583,-.5725,-1.2678;4.1881,.5622,.0847;-.1554,.2615,1.1966;-1.2328,-.802,-.1333;-2.5689,-.2957,.3331;-1.2546,-.9365,-1.2189;-2.9117,.8794,-.3899;-3.3205,-1.0784,.1804;-2.5331,-.0882,1.4108;-3.7661,1.184,-.0676;-1.0797,-1.8034,.2986; 9.4676697 0.8664308 0.8307999 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 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= 316 316 316 316 316 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -364.318465417377 -364.318465417 1 3.628637297998e+02 -1.489514918722e+03 4.441014291114e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14763735886 LenY= 14763634321 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= 18. Will process 19 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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. 5442 words used for storage of precomputed grid. Keep J ints in memory in canonical form, NReq=839610188. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 40186 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 14763950080 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 1.29D-14 1.75D-09 XBig12= 4.75D+01 2.19D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 1.29D-14 1.75D-09 XBig12= 3.93D+00 3.08D-01. 54 vectors produced by pass 2 Test12= 1.29D-14 1.75D-09 XBig12= 6.73D-02 2.64D-02. 54 vectors produced by pass 3 Test12= 1.29D-14 1.75D-09 XBig12= 5.13D-04 1.91D-03. 54 vectors produced by pass 4 Test12= 1.29D-14 1.75D-09 XBig12= 1.94D-06 1.42D-04. 51 vectors produced by pass 5 Test12= 1.29D-14 1.75D-09 XBig12= 3.13D-09 3.41D-06. 19 vectors produced by pass 6 Test12= 1.29D-14 1.75D-09 XBig12= 5.04D-12 1.70D-07. 3 vectors produced by pass 7 Test12= 1.29D-14 1.75D-09 XBig12= 7.09D-15 7.41D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 343 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 87.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 95.270 -0.551 87.018 -1.251 1.101 81.386 97.494 -1.460 96.288 -1.322 0.822 92.202 (Enter /usr/local/gaussian/g16a03/g16/l716.exe) PT4212.900S 2024-07-11T23:50:58.000 -18.96260 -18.96035 -14.15553 -10.08596 -10.08520 -10.06231 -10.06101 -0.99233 -0.99027 -0.86951 -0.71781 -0.66251 -0.56243 -0.55981 -0.48053 -0.47788 -0.44227 -0.42221 -0.41308 -0.37988 -0.36995 -0.35315 -0.33322 -0.32181 -0.30359 -0.29161 -0.23859 -0.23742 -0.19682 0.04997 0.05638 0.06980 0.07920 0.09126 0.10501 0.11994 0.13183 0.13708 0.14114 0.15235 0.16148 0.16322 0.17316 0.19375 0.21988 0.23148 0.24695 0.27721 0.28386 0.30305 0.30678 0.32421 0.32981 0.35394 0.35673 0.36541 0.37634 0.37928 0.39364 0.40392 0.41053 0.41346 0.42525 0.43550 0.44141 0.44693 0.45417 0.46804 0.48105 0.48572 0.49487 0.50781 0.52832 0.53582 0.54721 0.55606 0.57411 0.58937 0.62321 0.66026 0.66708 0.67822 0.72711 0.74949 0.77914 0.80642 0.82187 0.83896 0.85214 0.85892 0.86995 0.89269 0.91061 0.91468 0.97213 0.99577 1.04783 1.06062 1.08125 1.12732 1.16147 1.17318 1.20475 1.23215 1.29262 1.31312 1.35092 1.37090 1.40343 1.42561 1.44373 1.46160 1.47347 1.50260 1.54032 1.54457 1.55668 1.57381 1.58262 1.58605 1.59552 1.59997 1.63631 1.65107 1.68531 1.73219 1.76472 1.76935 1.80770 1.81099 1.82591 1.84688 1.87711 1.88325 1.90880 1.92447 1.94219 1.95663 1.98214 1.99521 2.04006 2.06246 2.08248 2.13312 2.15224 2.16524 2.19173 2.19917 2.23833 2.24725 2.27198 2.28281 2.30679 2.34935 2.38646 2.39239 2.41892 2.42158 2.43714 2.46235 2.49360 2.49581 2.50615 2.55148 2.57009 2.57683 2.58983 2.62896 2.65017 2.67876 2.71793 2.73574 2.76193 2.78032 2.78250 2.80379 2.83840 2.86178 2.86882 2.87477 2.90696 2.91873 2.93299 2.93742 3.02488 3.04959 3.05974 3.09904 3.12456 3.14042 3.15185 3.15658 3.16152 3.17702 3.23506 3.24714 3.27609 3.28189 3.33329 3.35981 3.38700 3.40506 3.42464 3.44812 3.45915 3.49622 3.51162 3.54854 3.58003 3.60347 3.62195 3.63626 3.68947 3.73285 3.82479 3.84158 3.85520 3.89782 3.90832 3.91979 3.94848 3.96841 4.02051 4.04222 4.06392 4.12049 4.14185 4.16672 4.17782 4.26219 4.29718 4.37126 4.38166 4.43836 4.49044 4.54522 4.70271 4.74459 4.75442 4.83659 4.87256 4.94714 4.99190 5.16609 5.22807 5.27033 5.35566 5.36880 5.39600 5.41180 5.49445 5.51667 5.53198 5.59884 5.60657 5.66817 5.71701 5.85419 5.86403 5.88259 5.88825 5.97927 6.02526 6.05309 6.39756 6.40378 6.57828 6.59311 6.83802 6.84079 6.86494 6.87669 7.11401 7.11678 7.30595 7.31194 22.43618 22.50137 22.57764 22.68611 32.46336 43.94732 43.96453 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O C C H H N H H H H C C H O H H H H -0.634120 0.175111 0.124525 0.029117 0.029691 -0.476898 0.018651 0.043216 0.370665 0.172516 0.103198 0.156892 0.047203 -0.631024 0.038719 0.034115 0.368081 0.030341 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 6 11 12 14 O C C N C C O -0.263455 0.233919 0.186393 -0.304382 0.180742 0.229727 -0.262943 0.00000 -4.68520091e-01 -1.63072510e-02 1.24941189e+00 9.52697980e+01 -5.51167346e-01 8.70181105e+01 -1.25121862e+00 1.10135383e+00 8.13864071e+01 -31.5409 -21.1135 -0.0006 -0.0005 -0.0004 6.1129 57.2176 74.7921 120.0716 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 56.8577 74.2329 119.9674 146.1391 160.2641 210.0033 255.4262 292.2582 374.5311 434.9966 551.3909 800.7991 828.3465 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