Gaussian 16 GINC-CPU-4-83 ASR04 FHZM062xAugccpVDZopt ES64L-G16RevA.03 23-Aug-2024 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 18 18 (5D, 7F) def2SVP RM062X def2SVP FOpt #opt=(gdiis,maxstep=15,notrust) freq scrf=(solvent=water) nosymm def2svp m062x 132.07639999999998 0 1 AuxInfo=1/0/N:1;2;3;4;8;12;14;16;5;13;6;7;9;10;11;15;17;18/rA:18nC0C0C0C0O0H0H0C0H0H0H0C0O0N0H0N0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:2.5566,-.8784,-.2051;1.3398,-1.4689,-.1724;.3846,-.4031,-.0027;1.1004,.7636,.0737;2.4259,.4782,-.0505;3.5684,-1.2483,-.3197;1.1256,-2.5275,-.2674;.7546,2.1951,.2785;1.578,2.7009,.793;.5839,2.7002,-.6817;-.151,2.2854,.8872;-1.0748,-.6154,.111;-1.528,-1.6884,.5313;-1.8485,.4197,-.2792;-1.4193,1.2225,-.7252;-3.2423,.353,-.1845;-3.5651,1.1655,.3372;-3.6352,.4168,-1.1221; g16 /share/apps/g16/l1.exe "/scratch/Gau-135140.inp" -scrdir="/scratch/" chk=FHZ_opt.chk mem=8GB nprocshared=1 # opt=(gdiis,maxstep=15,notrust) freq scrf=(solvent=water) nosymm def2 1/8=15,9=1,18=20,19=11,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,70=2201,71=1,72=1,74=-55/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/8=15,9=1,18=20,19=11,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=43,7=101,11=2,25=1,30=1,70=2205,71=1,72=1,74=-55/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7/30=1/1,2,3,16 1/8=15,9=1,18=20,19=11,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 FHZM062xAugccpVDZopt Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 2 3 3 4 4 8 8 8 12 12 14 14 16 16 2 5 6 3 7 4 12 5 8 9 10 11 13 14 15 16 17 18 1.3529 1.3717 1.0833 1.4413 1.0842 1.3709 1.4792 1.3615 1.4868 1.0948 1.0983 1.0948 1.2383 1.3499 1.0137 1.3987 1.0181 1.0186 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 2 2 5 1 1 3 2 2 4 3 3 5 1 4 4 4 9 9 10 3 3 13 12 12 15 14 14 17 1 1 1 2 2 2 3 3 3 4 4 4 5 8 8 8 8 8 8 12 12 12 14 14 14 16 16 16 5 6 6 3 7 7 4 12 12 5 8 8 4 9 10 11 10 11 11 13 14 14 15 16 16 17 18 18 110.0725 133.9104 116.0165 106.0298 126.9989 126.9671 106.8548 123.8362 129.2699 108.9502 134.8821 116.1559 108.0861 109.5477 111.0064 110.3845 108.3753 108.8312 108.6409 120.7687 115.672 123.5572 119.46 121.0021 119.3011 108.2156 108.6006 107.4278 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 5 5 6 6 2 6 1 1 7 7 2 2 12 12 2 2 4 4 3 8 3 3 3 5 5 5 3 3 13 13 12 12 15 15 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 12 12 12 12 14 14 14 14 2 2 2 2 5 5 3 3 3 3 4 4 4 4 12 12 12 12 5 5 8 8 8 8 8 8 14 14 14 14 16 16 16 16 3 7 3 7 4 4 4 12 4 12 5 8 5 8 13 14 13 14 1 1 9 10 11 9 10 11 15 16 15 16 17 18 17 18 0.7679 -179.9408 -179.5458 -0.2545 -0.4504 179.8011 -0.8021 -178.7129 179.9063 1.9955 0.5451 -178.1079 178.3035 -0.3495 25.6994 -153.7859 -151.7177 28.7971 -0.0839 178.8528 149.6082 -90.7434 29.7841 -28.9724 90.676 -148.7966 7.3898 -178.2405 -172.0794 2.2903 126.5186 -117.1581 -59.1029 57.2204 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 18 1.00e+00 60 F Berny optimization. local minimum Step number 12 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00069 0.00396 0.01074 0.01349 0.01641 0.01782 0.02081 0.02323 0.02563 0.04254 0.05177 0.05391 0.05875 0.07353 0.07515 0.14766 0.15847 0.15962 0.15992 0.16019 0.16039 0.16112 0.16222 0.22300 0.23409 0.23753 0.24460 0.25806 0.28767 0.30267 0.33905 0.34095 0.34257 0.34339 0.35102 0.35548 0.35748 0.39527 0.41332 0.44535 0.44676 0.45548 0.46018 0.47397 0.52043 0.54159 0.55829 0.88709 1 2 0.00047077 0.00000025 0.00000119 0.00000117 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 2.56256 2.56093 2.05122 2.71771 2.05228 2.59400 2.81389 2.54836 2.81322 2.07467 2.07999 2.07083 2.29939 2.57643 1.92009 2.62030 1.92470 1.92657 1.92139 2.33212 2.02967 1.84721 2.22814 2.20780 1.85667 2.15579 2.26961 1.90418 2.34647 2.03216 1.89518 1.91424 1.94291 1.92885 1.88158 1.89921 1.89591 2.11992 1.99407 2.16915 2.06419 2.11373 2.08683 1.90808 1.91877 1.87796 0.01453 -3.13596 -3.13057 0.00213 -0.00723 3.13719 -0.01632 -3.11170 3.13404 0.03866 0.01238 -3.09739 3.10364 -0.00612 0.48500 -2.64753 -2.59867 0.55198 -0.00369 3.11253 2.42661 -1.77575 0.33272 -0.68140 1.39943 -2.77528 0.21167 -3.13596 -2.92057 0.01499 2.26882 -1.95650 -1.08144 0.97643 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00002 -0.00002 0.00000 -0.00002 -0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 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 -0.00002 -0.00001 -0.00002 -0.00001 -0.00003 0.00002 -0.00001 0.00006 -0.00000 0.00001 -0.00005 0.00002 0.00000 -0.00000 0.00001 -0.00002 0.00003 -0.00004 0.00003 -0.00014 -0.00003 -0.00004 0.00006 -0.00002 -0.00003 -0.00002 0.00001 0.00001 -0.00001 0.00003 -0.00002 0.00003 -0.00010 0.00008 -0.00005 0.00012 -0.00003 -0.00007 0.00001 -0.00000 -0.00002 -0.00003 0.00004 -0.00001 -0.00007 0.00009 0.00010 0.00015 0.00009 0.00019 -0.00012 0.00001 -0.00006 0.00007 0.00010 0.00006 0.00009 0.00015 -0.00004 0.00002 -0.00004 -0.00007 -0.00010 -0.00013 0.00024 0.00034 0.00031 0.00042 -0.00004 -0.00001 -0.00031 -0.00024 -0.00033 -0.00034 -0.00027 -0.00037 -0.00068 0.00009 -0.00057 0.00020 -0.00127 -0.00089 -0.00051 -0.00014 -0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00007 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00000 -0.00002 0.00001 0.00002 -0.00001 -0.00004 0.00005 -0.00001 0.00004 -0.00005 0.00001 -0.00003 -0.00000 0.00003 0.00002 0.00005 -0.00007 0.00001 -0.00008 0.00003 0.00005 0.00001 -0.00003 0.00002 -0.00002 0.00002 0.00000 0.00002 0.00002 -0.00000 0.00003 -0.00001 -0.00001 -0.00002 -0.00005 0.00001 -0.00002 -0.00008 -0.00011 0.00011 0.00005 0.00014 0.00009 -0.00016 0.00007 -0.00010 0.00012 0.00049 0.00040 0.00043 0.00033 0.00015 -0.00003 -0.00034 -0.00037 -0.00028 -0.00011 -0.00013 -0.00005 0.00002 0.00020 -0.00008 0.00011 -0.00087 -0.00087 -0.00068 -0.00069 -0.00003 0.00003 0.00001 0.00003 -0.00000 -0.00000 0.00002 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00005 -0.00004 0.00001 -0.00013 -0.00001 -0.00005 0.00002 0.00003 -0.00005 0.00001 -0.00004 0.00002 -0.00004 0.00002 0.00001 0.00005 -0.00005 0.00000 -0.00004 0.00004 0.00000 -0.00002 0.00002 -0.00004 0.00000 -0.00005 0.00006 -0.00001 -0.00004 0.00011 0.00010 0.00018 0.00008 0.00018 -0.00013 -0.00004 -0.00005 0.00005 0.00002 -0.00005 0.00020 0.00020 0.00011 0.00011 -0.00019 -0.00001 -0.00020 -0.00001 0.00073 0.00074 0.00073 0.00075 0.00012 -0.00004 -0.00065 -0.00061 -0.00062 -0.00045 -0.00041 -0.00042 -0.00066 0.00029 -0.00065 0.00030 -0.00214 -0.00177 -0.00119 -0.00082 2.56252 2.56096 2.05123 2.71774 2.05228 2.59400 2.81391 2.54836 2.81321 2.07467 2.07999 2.07083 2.29944 2.57639 1.92009 2.62017 1.92469 1.92652 1.92141 2.33215 2.02962 1.84722 2.22810 2.20783 1.85664 2.15581 2.26962 1.90422 2.34642 2.03216 1.89514 1.91428 1.94291 1.92883 1.88159 1.89917 1.89591 2.11988 1.99413 2.16914 2.06414 2.11385 2.08693 1.90826 1.91885 1.87814 0.01439 -3.13600 -3.13062 0.00217 -0.00721 3.13714 -0.01612 -3.11149 3.13414 0.03877 0.01218 -3.09739 3.10344 -0.00613 0.48573 -2.64679 -2.59793 0.55273 -0.00358 3.11249 2.42595 -1.77636 0.33211 -0.68185 1.39902 -2.77570 0.21101 -3.13567 -2.92122 0.01529 2.26668 -1.95826 -1.08264 0.97560 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000007 0.001658 0.000471 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.170540e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 2 3 3 4 4 8 8 8 12 12 14 14 16 16 2 5 6 3 7 4 12 5 8 9 10 11 13 14 15 16 17 18 1.356 1.3552 1.0855 1.4381 1.086 1.3727 1.489 1.3485 1.4887 1.0979 1.1007 1.0958 1.2168 1.3634 1.0161 1.3866 1.0185 1.0195 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 5 1 1 3 2 2 4 3 3 5 1 4 4 4 9 9 10 3 3 13 12 12 15 14 14 17 1 1 1 2 2 2 3 3 3 4 4 4 5 8 8 8 8 8 8 12 12 12 14 14 14 16 16 16 5 6 6 3 7 7 4 12 12 5 8 8 4 9 10 11 10 11 11 13 14 14 15 16 16 17 18 18 110.0878 133.6204 116.2916 105.8371 127.663 126.4978 106.3795 123.5175 130.0391 109.1013 134.4429 116.434 108.5857 109.6779 111.3206 110.515 107.8063 108.8167 108.6277 121.4626 114.252 124.2831 118.2692 121.1079 119.5667 109.3248 109.9377 107.599 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 6 6 2 6 1 1 7 7 2 2 12 12 2 2 4 4 3 8 3 3 3 5 5 5 3 3 13 13 12 12 15 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 12 12 12 12 14 14 14 2 2 2 2 5 5 3 3 3 3 4 4 4 4 12 12 12 12 5 5 8 8 8 8 8 8 14 14 14 14 16 16 16 3 7 3 7 4 4 4 12 4 12 5 8 5 8 13 14 13 14 1 1 9 10 11 9 10 11 15 16 15 16 17 18 17 0.8323 -179.6775 -179.3683 0.1219 -0.4143 179.7477 -0.9349 -178.2871 179.5671 2.2149 0.7092 -177.4673 177.8257 -0.3508 27.7886 -151.6924 -148.8926 31.6264 -0.2115 178.3347 139.0343 -101.7431 19.0636 -39.0414 80.1812 -159.0121 12.1279 -179.6771 -167.3363 0.8587 129.9938 -112.0991 -61.962 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.07639999999998 AuxInfo=1/0/N:1;2;3;4;8;12;14;16;5;13;6;7;9;10;11;15;17;18/rA:18nC0C0C0C0O0H0H0C0H0H0H0C0O0N0H0N0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:2.5566,-.8784,-.2052;1.3398,-1.4689,-.1725;.3846,-.4031,-.0027;1.1004,.7636,.0737;2.4259,.4782,-.0505;3.5684,-1.2483,-.3197;1.1255,-2.5275,-.2674;.7546,2.1951,.2785;1.578,2.7009,.793;.5839,2.7002,-.6817;-.151,2.2854,.8872;-1.0748,-.6154,.111;-1.528,-1.6884,.5313;-1.8485,.4197,-.2792;-1.4194,1.2225,-.7252;-3.2423,.353,-.1845;-3.5651,1.1655,.3372;-3.6352,.4168,-1.1221; 0.000000 1.352911 0.000000 2.232596 1.441262 0.000000 2.212450 2.258851 1.370909 0.000000 1.371687 2.232874 2.223855 1.361550 0.000000 1.083328 2.244307 3.309261 3.208412 2.087755 0.000000 2.184362 1.084228 2.265439 3.308907 3.282131 2.758049 0.000000 3.595577 3.737823 2.639450 1.486825 2.418517 4.486944 4.768559 0.000000 3.842622 4.286790 3.419395 2.120980 2.524021 4.560249 5.354053 1.094812 0.000000 4.114072 4.267647 3.182989 2.141907 2.954408 4.962773 5.272057 1.098330 1.778503 0.000000 4.305120 4.176155 2.882137 2.131486 3.284066 5.270400 5.111424 1.094809 1.780729 1.781470 0.000000 3.654648 2.576694 1.479177 2.575746 3.671049 4.705894 2.939548 3.357625 4.301225 3.791197 3.141717 0.000000 4.228807 2.961090 2.365472 3.623571 4.545959 5.185698 2.895426 4.511736 5.383490 5.019149 4.220626 1.238311 0.000000 4.592991 3.707237 2.395868 2.989731 4.280839 5.668018 4.186997 3.199853 4.253771 3.358506 2.778982 1.349885 2.281139 0.000000 4.526895 3.893894 2.533548 2.682868 3.974265 5.580948 4.555068 2.584465 3.670844 2.489738 2.310489 2.048350 3.172363 1.013695 0.000000 5.928333 4.931143 3.709419 4.369706 5.671158 6.997784 5.232880 4.425253 5.450128 4.516294 3.799847 2.392367 2.760209 1.398673 2.090844 0.000000 6.476660 5.590908 4.263367 4.690107 6.042659 7.559397 6.000503 4.441018 5.386694 4.539565 3.634893 3.069900 3.511711 1.970516 2.395014 1.018053 0.000000 6.391939 5.404498 4.252545 4.896481 6.155328 7.436938 5.662513 4.939020 6.005184 4.817535 4.434909 3.023500 3.406756 1.975559 2.390906 1.018647 1.641727 0.000000 2.4961876 0.9700750 0.7226749 -10.62750 -10.60984 -10.56705 -10.56230 -10.55967 -1.23068 -1.14599 -1.07357 -0.92465 -0.88780 -0.87683 -0.78303 -0.71468 -0.66962 -0.65903 -0.61378 -0.58928 -0.58400 -0.55607 -0.53925 -0.50536 -0.48561 -0.48102 -0.48001 -0.47310 -0.46298 -0.43938 -0.35128 -0.34733 -0.33334 -0.32694 -0.28836 0.02070 0.06103 0.08522 0.11382 0.13781 0.14111 0.15092 0.16253 0.17492 0.17874 0.19415 0.21457 0.24210 0.25017 0.27622 0.28502 0.31615 0.36003 0.38664 0.41110 0.42531 0.43295 0.46193 0.49781 0.52115 0.53276 0.53772 0.55044 0.55959 0.59186 0.60537 0.61889 0.62828 0.63406 0.66441 0.66955 0.67534 0.69931 0.71088 0.71594 0.71847 0.72863 0.74845 0.76409 0.77156 0.78866 0.81075 0.84081 0.85857 0.88304 0.89762 0.91698 0.92452 0.94818 1.00071 1.01559 1.04108 1.05806 1.06184 1.11099 1.16022 1.17908 1.22764 1.23047 1.26586 1.28265 1.32897 1.34370 1.37315 1.40677 1.43859 1.46607 1.51906 1.53100 1.56475 1.57485 1.61359 1.61970 1.65629 1.67252 1.69742 1.71116 1.74366 1.75907 1.80235 1.81345 1.82026 1.83133 1.83630 1.84779 1.88163 1.91369 1.91794 1.96290 1.97950 2.00735 2.04223 2.06204 2.09829 2.10971 2.11223 2.13350 2.16732 2.17583 2.23885 2.24811 2.28154 2.30676 2.31302 2.33435 2.37465 2.40169 2.47250 2.48659 2.53210 2.58921 2.60993 2.64319 2.67375 2.71288 2.75526 2.77136 2.79641 2.83593 2.88062 2.89188 2.91005 2.91662 2.97887 2.99325 3.00145 3.03739 3.11971 3.19442 3.21329 3.26551 3.31270 3.35793 3.37707 3.49136 3.60462 3.62282 3.70958 0.5838 6.4076 -2.6299 6.9509 -52.1643 -55.2788 -58.0553 -15.8264 5.5322 2.5056 3.0019 -0.1126 -2.8892 -15.8264 5.5322 2.5056 -17.2939 21.8628 -2.1787 7.6410 24.7985 -18.5756 -10.9502 7.0589 -6.0844 -0.4397 -1110.6892 -541.4012 -88.3867 -145.7208 46.6405 -26.1513 8.1865 11.5944 -5.2227 -289.3945 -212.7880 -108.9266 11.1482 7.0922 -0.5983 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.07639999999998 AuxInfo=1/0/N:1;2;3;4;8;12;14;16;5;13;6;7;9;10;11;15;17;18/rA:18nC0C0C0C0O0H0H0C0H0H0H0C0O0N0H0N0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:2.5476,-.8627,-.2476;1.3314,-1.4593,-.1865;.3822,-.3964,.0075;1.1099,.7659,.0696;2.4176,.4768,-.0882;3.5576,-1.2342,-.39;1.1065,-2.5182,-.2736;.7705,2.1972,.2984;1.5226,2.6552,.9541;.7591,2.7617,-.6464;-.2135,2.2876,.7721;-1.0815,-.6199,.1658;-1.5193,-1.6565,.6286;-1.8557,.4191,-.2584;-1.4166,1.1547,-.8048;-3.2384,.3648,-.1703;-3.5814,1.2138,.2756;-3.6448,.3214,-1.1043; 0.000000 1.356046 0.000000 2.229700 1.438148 0.000000 2.195453 2.250765 1.372688 0.000000 1.355185 2.222102 2.216828 1.348534 0.000000 1.085459 2.246773 3.307980 3.194128 2.077950 0.000000 2.194990 1.086021 2.259573 3.301953 3.274590 2.769443 0.000000 3.580401 3.730883 2.638598 1.488692 2.412910 4.473883 4.761828 0.000000 3.856225 4.273914 3.392473 2.126552 2.575448 4.590724 5.333319 1.097869 0.000000 4.061364 4.284418 3.247084 2.149240 2.878082 4.885118 5.304487 1.100681 1.776479 0.000000 4.311384 4.164681 2.853659 2.135531 3.307834 5.289053 5.092308 1.095837 1.783891 1.784068 0.000000 3.660609 2.578862 1.489047 2.594491 3.675625 4.712404 2.929876 3.373876 4.257730 3.934769 3.094200 0.000000 4.235240 2.971414 2.364148 3.618397 4.534670 5.195186 2.907099 4.494795 5.286737 5.132017 4.157113 1.216786 0.000000 4.586096 3.700135 2.396635 3.003714 4.277024 5.661607 4.171682 3.219995 4.228796 3.532050 2.692533 1.363388 2.282173 0.000000 4.482824 3.842766 2.510275 2.701665 3.959071 5.533639 4.487623 2.662229 3.739549 2.709512 2.284205 2.050220 3.157242 1.016066 0.000000 5.915311 4.920422 3.704027 4.373329 5.657685 6.984991 5.215456 4.432698 5.401595 4.685300 3.706112 2.394771 2.771193 1.386602 2.084571 0.000000 6.492320 5.611966 4.286557 4.717075 6.054981 7.576270 6.017161 4.461642 5.346772 4.699533 3.569564 3.102252 3.551886 1.973505 2.420110 1.018507 0.000000 6.362584 5.364326 4.238885 4.917592 6.148923 7.402994 5.597233 4.998126 6.032044 5.055624 4.377278 3.011633 3.381305 1.981448 2.397687 1.019498 1.644579 0.000000 2.4960714 0.9676338 0.7257412 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 6 6 6 6 8 1 1 6 1 1 1 6 8 7 1 7 1 1 -0.001502511 0.013876750 0.001715475 -0.000956521 0.002133473 0.000107151 0.002369047 0.001341921 -0.001239131 0.013468883 -0.004623909 -0.000980135 -0.008539904 -0.009782251 -0.000485584 0.001372049 -0.000497116 -0.000170234 -0.001315371 -0.001039494 0.000200929 -0.001241676 -0.001721453 0.000059379 0.001061317 0.000806107 0.000298523 0.000217291 0.001787462 -0.001037624 -0.001374989 0.000616843 0.000516595 -0.010924642 -0.032503787 0.012908772 0.010696299 0.022777785 -0.009440225 -0.010331330 0.004217241 -0.000030225 0.000776788 0.000709991 -0.001271361 0.008877775 0.001394162 -0.001112187 -0.001423825 0.000464554 0.000302364 -0.001228680 0.000041719 -0.000342484 0.032503787 0.007304341 8 -492.808951276 PT1404.500S 2024-08-23T15:35:36.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C C C C O H H C H H H C O N H N H H 0.124648 -0.062895 -0.096734 -0.031243 -0.281513 0.064627 0.041697 0.018733 0.072550 0.091784 0.071761 0.215834 -0.351755 -0.214671 0.168348 -0.131927 0.150456 0.150300 -0.00000 -10.62569 -10.60895 -10.56560 -10.56095 -10.55834 -1.24016 -1.15523 -1.07842 -0.92218 -0.88633 -0.87563 -0.78150 -0.71546 -0.66885 -0.65638 -0.61390 -0.59146 -0.58312 -0.56006 -0.54153 -0.50778 -0.49013 -0.48119 -0.47755 -0.47503 -0.46322 -0.43669 -0.35249 -0.34439 -0.33573 -0.32738 -0.28689 0.02375 0.06249 0.08676 0.11465 0.13878 0.14116 0.14975 0.16371 0.17612 0.17953 0.19403 0.21938 0.24245 0.25398 0.27291 0.29170 0.31806 0.36056 0.38941 0.41159 0.42682 0.43269 0.46036 0.50104 0.52281 0.53405 0.54215 0.55363 0.55892 0.59076 0.60534 0.62137 0.62468 0.63855 0.66320 0.66892 0.67633 0.70428 0.70939 0.71676 0.72349 0.73657 0.74457 0.76423 0.76831 0.78693 0.80946 0.83877 0.85919 0.88678 0.89830 0.91569 0.92948 0.94548 0.99331 1.00823 1.03101 1.06061 1.06723 1.10840 1.15676 1.18420 1.22142 1.23350 1.26922 1.28252 1.33066 1.34097 1.37160 1.39884 1.44594 1.45721 1.51311 1.53749 1.56225 1.57362 1.61080 1.62137 1.65390 1.67063 1.69776 1.71385 1.73859 1.76161 1.80300 1.81876 1.82407 1.83441 1.84291 1.85082 1.87869 1.91441 1.92624 1.96125 1.97754 2.00494 2.03511 2.05603 2.09337 2.10616 2.11354 2.14216 2.16318 2.18065 2.23920 2.24780 2.26877 2.31053 2.32266 2.33110 2.37180 2.40477 2.48011 2.49173 2.52770 2.58634 2.60476 2.64539 2.66648 2.70843 2.75414 2.76719 2.78762 2.83838 2.87541 2.89446 2.90439 2.92891 2.98472 2.99701 3.01443 3.04205 3.12480 3.20260 3.23268 3.26526 3.32016 3.36546 3.38235 3.51005 3.61602 3.63662 3.71848 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C C C C O H H C H H H C O N H N H H 0.118924 -0.069854 -0.111061 -0.037394 -0.262149 0.064093 0.041367 0.025360 0.072617 0.086609 0.063753 0.222114 -0.320328 -0.225399 0.171390 -0.139342 0.149814 0.149486 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5327 5.9104 -2.9802 6.6407 -51.8836 -55.1995 -58.2078 -14.5548 6.2884 2.8034 3.2133 -0.1026 -3.1108 -14.5548 6.2884 2.8034 -18.3085 18.8533 -4.1465 6.3996 22.4462 -21.7803 -9.9045 6.8649 -7.0901 -0.8757 -1105.6254 -536.0303 -94.1328 -138.4088 59.3547 -24.6995 9.4666 20.0835 -3.9554 -287.5162 -214.3268 -109.6501 14.0530 9.6722 -0.0969 0 -492.8089513 6.944E-9 1.754E-5 2.3890362,-0.0762491,-2.3127871,-10.8211597,4.6752652,2.0842856 C01 [X(C6H8N2O2)] 0.2095622 2.3253462 -1.1725054 -0.000027224 -0.000045764 0.000031176 0.000007070 0.000005867 -0.000001018 -0.000012144 -0.000010164 0.000023943 0.000011627 -0.000017033 -0.000014459 0.000006066 0.000022058 0.000008274 0.000000541 -0.000006687 0.000025151 -0.000003417 -0.000007166 0.000020671 0.000008111 -0.000000493 -0.000008906 0.000002804 0.000000764 -0.000009788 0.000009240 -0.000005033 -0.000017861 0.000004218 0.000006961 -0.000015873 -0.000004542 0.000055865 0.000003026 -0.000013868 -0.000008451 0.000018644 -0.000025931 -0.000011959 0.000010548 0.000012785 -0.000010915 -0.000025903 0.000015173 0.000017913 -0.000045942 0.000001831 0.000003127 -0.000000099 0.000007659 0.000011112 -0.000001584 132.07639999999998 AuxInfo=1/0/N:1;2;3;4;8;12;14;16;5;13;6;7;9;10;11;15;17;18/rA:18nC0C0C0C0O0H0H0C0H0H0H0C0O0N0H0N0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:2.5476,-.8627,-.2476;1.3314,-1.4593,-.1864;.3822,-.3964,.0074;1.1099,.7659,.0696;2.4176,.4768,-.0882;3.5576,-1.2342,-.39;1.1065,-2.5182,-.2736;.7705,2.1972,.2984;1.5226,2.6552,.9541;.7591,2.7617,-.6464;-.2135,2.2876,.7721;-1.0815,-.6199,.1658;-1.5193,-1.6565,.6286;-1.8557,.4191,-.2584;-1.4166,1.1547,-.8048;-3.2384,.3648,-.1703;-3.5814,1.2138,.2756;-3.6448,.3214,-1.1043; Gaussian 16 GINC-CPU-4-83 ASR04 FHZM062xAugccpVDZopt ES64L-G16RevA.03 RM062X def2SVP Freq #NGeom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.07639999999998 AuxInfo=1/0/N:1;2;3;4;8;12;14;16;5;13;6;7;9;10;11;15;17;18/rA:18nC0C0C0C0O0H0H0C0H0H0H0C0O0N0H0N0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:2.5476,-.8627,-.2476;1.3314,-1.4593,-.1865;.3822,-.3964,.0075;1.1099,.7659,.0696;2.4176,.4768,-.0882;3.5576,-1.2342,-.39;1.1065,-2.5182,-.2736;.7705,2.1972,.2984;1.5226,2.6552,.9541;.7591,2.7617,-.6464;-.2135,2.2876,.7721;-1.0815,-.6199,.1658;-1.5193,-1.6565,.6286;-1.8557,.4191,-.2584;-1.4166,1.1547,-.8048;-3.2384,.3648,-.1703;-3.5814,1.2138,.2756;-3.6448,.3214,-1.1043; FHZM062xAugccpVDZopt Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 2 3 3 4 4 8 8 8 12 12 14 14 16 16 2 5 6 3 7 4 12 5 8 9 10 11 13 14 15 16 17 18 1.356 1.3552 1.0855 1.4381 1.086 1.3727 1.489 1.3485 1.4887 1.0979 1.1007 1.0958 1.2168 1.3634 1.0161 1.3866 1.0185 1.0195 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 5 1 1 3 2 2 4 3 3 5 1 4 4 4 9 9 10 3 3 13 12 12 15 14 14 17 1 1 1 2 2 2 3 3 3 4 4 4 5 8 8 8 8 8 8 12 12 12 14 14 14 16 16 16 5 6 6 3 7 7 4 12 12 5 8 8 4 9 10 11 10 11 11 13 14 14 15 16 16 17 18 18 110.0878 133.6204 116.2916 105.8371 127.663 126.4978 106.3795 123.5175 130.0391 109.1013 134.4429 116.434 108.5857 109.6779 111.3206 110.515 107.8063 108.8167 108.6277 121.4626 114.252 124.2831 118.2692 121.1079 119.5667 109.3248 109.9377 107.599 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 6 6 2 6 1 1 7 7 2 2 12 12 2 2 4 4 3 8 3 3 3 5 5 5 3 3 13 13 12 12 15 15 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 12 12 12 12 14 14 14 14 2 2 2 2 5 5 3 3 3 3 4 4 4 4 12 12 12 12 5 5 8 8 8 8 8 8 14 14 14 14 16 16 16 16 3 7 3 7 4 4 4 12 4 12 5 8 5 8 13 14 13 14 1 1 9 10 11 9 10 11 15 16 15 16 17 18 17 18 0.8323 -179.6775 -179.3683 0.1219 -0.4143 179.7477 -0.9349 -178.2871 179.5671 2.2149 0.7092 -177.4673 177.8257 -0.3508 27.7886 -151.6924 -148.8926 31.6264 -0.2115 178.3347 139.0343 -101.7431 19.0636 -39.0414 80.1812 -159.0121 12.1279 -179.6771 -167.3363 0.8587 129.9938 -112.0991 -61.962 55.9451 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00075 0.00333 0.00513 0.00730 0.01237 0.01436 0.01478 0.01862 0.02237 0.04062 0.04499 0.05344 0.05377 0.05447 0.05612 0.08778 0.10784 0.11930 0.12338 0.12670 0.14371 0.15904 0.16151 0.19467 0.21517 0.22177 0.22413 0.23844 0.25566 0.27100 0.33532 0.34532 0.34834 0.35236 0.35627 0.37854 0.38237 0.38628 0.41531 0.44737 0.44875 0.45298 0.46137 0.47159 0.49372 0.49639 0.58249 0.88106 Angle between quadratic step and forces= 66.50 degrees. 1 2 0.00098612 0.00000099 0.00000097 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 2.56256 2.56093 2.05122 2.71771 2.05228 2.59400 2.81389 2.54836 2.81322 2.07467 2.07999 2.07083 2.29939 2.57643 1.92009 2.62030 1.92470 1.92657 1.92139 2.33212 2.02967 1.84721 2.22814 2.20780 1.85667 2.15579 2.26961 1.90418 2.34647 2.03216 1.89518 1.91424 1.94291 1.92885 1.88158 1.89921 1.89591 2.11992 1.99407 2.16915 2.06419 2.11373 2.08683 1.90808 1.91877 1.87796 0.01453 -3.13596 -3.13057 0.00213 -0.00723 3.13719 -0.01632 -3.11170 3.13404 0.03866 0.01238 -3.09739 3.10364 -0.00612 0.48500 -2.64753 -2.59867 0.55198 -0.00369 3.11253 2.42661 -1.77575 0.33272 -0.68140 1.39943 -2.77528 0.21167 -3.13596 -2.92057 0.01499 2.26882 -1.95650 -1.08144 0.97643 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00002 -0.00002 0.00000 -0.00002 -0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 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 -0.00002 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00005 0.00000 0.00003 0.00000 -0.00000 0.00003 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00002 -0.00004 0.00001 -0.00011 0.00001 -0.00007 0.00002 0.00007 -0.00009 0.00001 -0.00009 0.00008 -0.00003 0.00008 -0.00005 0.00005 -0.00001 -0.00005 -0.00005 0.00002 -0.00002 0.00000 0.00002 -0.00004 0.00001 -0.00005 0.00001 0.00004 -0.00007 0.00011 0.00010 0.00018 0.00004 0.00016 -0.00013 -0.00008 -0.00002 0.00003 0.00006 -0.00003 0.00016 0.00026 0.00011 0.00021 -0.00012 0.00014 -0.00023 0.00003 0.00088 0.00084 0.00100 0.00097 0.00004 -0.00016 -0.00176 -0.00173 -0.00173 -0.00149 -0.00146 -0.00146 -0.00049 0.00026 -0.00052 0.00022 -0.00368 -0.00335 -0.00295 -0.00262 -0.00004 0.00005 0.00000 0.00003 0.00000 -0.00000 0.00003 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00002 -0.00004 0.00001 -0.00011 0.00001 -0.00007 0.00002 0.00007 -0.00009 0.00001 -0.00009 0.00008 -0.00003 0.00008 -0.00005 0.00005 -0.00001 -0.00005 -0.00005 0.00002 -0.00002 0.00000 0.00002 -0.00004 0.00001 -0.00005 0.00001 0.00004 -0.00007 0.00011 0.00010 0.00018 0.00004 0.00016 -0.00013 -0.00008 -0.00002 0.00003 0.00006 -0.00003 0.00016 0.00026 0.00011 0.00021 -0.00012 0.00014 -0.00023 0.00003 0.00088 0.00084 0.00100 0.00097 0.00004 -0.00016 -0.00176 -0.00173 -0.00173 -0.00149 -0.00146 -0.00146 -0.00049 0.00026 -0.00052 0.00022 -0.00368 -0.00335 -0.00295 -0.00262 2.56252 2.56098 2.05123 2.71774 2.05229 2.59400 2.81392 2.54835 2.81322 2.07468 2.07998 2.07082 2.29942 2.57639 1.92010 2.62019 1.92471 1.92650 1.92141 2.33219 2.02958 1.84722 2.22805 2.20788 1.85664 2.15587 2.26956 1.90423 2.34647 2.03210 1.89513 1.91426 1.94289 1.92885 1.88160 1.89917 1.89592 2.11987 1.99409 2.16919 2.06411 2.11384 2.08693 1.90826 1.91882 1.87812 0.01439 -3.13605 -3.13059 0.00216 -0.00717 3.13716 -0.01616 -3.11144 3.13414 0.03886 0.01226 -3.09725 3.10342 -0.00609 0.48588 -2.64669 -2.59767 0.55295 -0.00365 3.11236 2.42484 -1.77749 0.33099 -0.68289 1.39796 -2.77675 0.21118 -3.13570 -2.92109 0.01521 2.26514 -1.95985 -1.08439 0.97381 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000007 0.003756 0.000986 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.006436e-07 def2SVP (5D, 7F) 18 18 18 1.00e+00 60 F 0.000000 1.356046 0.000000 2.229700 1.438148 0.000000 2.195453 2.250765 1.372688 0.000000 1.355185 2.222102 2.216828 1.348534 0.000000 1.085459 2.246773 3.307980 3.194128 2.077950 0.000000 2.194990 1.086021 2.259573 3.301953 3.274590 2.769443 0.000000 3.580401 3.730883 2.638598 1.488692 2.412910 4.473883 4.761828 0.000000 3.856225 4.273914 3.392473 2.126552 2.575448 4.590724 5.333319 1.097869 0.000000 4.061364 4.284418 3.247084 2.149240 2.878082 4.885118 5.304487 1.100681 1.776479 0.000000 4.311384 4.164681 2.853659 2.135531 3.307834 5.289053 5.092308 1.095837 1.783891 1.784068 0.000000 3.660609 2.578862 1.489047 2.594491 3.675625 4.712404 2.929876 3.373876 4.257730 3.934769 3.094200 0.000000 4.235240 2.971414 2.364148 3.618397 4.534670 5.195186 2.907099 4.494795 5.286737 5.132017 4.157113 1.216786 0.000000 4.586096 3.700135 2.396635 3.003714 4.277024 5.661607 4.171682 3.219995 4.228796 3.532050 2.692533 1.363388 2.282173 0.000000 4.482824 3.842766 2.510275 2.701665 3.959071 5.533639 4.487623 2.662229 3.739549 2.709512 2.284205 2.050220 3.157242 1.016066 0.000000 5.915311 4.920422 3.704027 4.373329 5.657685 6.984991 5.215456 4.432698 5.401595 4.685300 3.706112 2.394771 2.771193 1.386602 2.084571 0.000000 6.492320 5.611966 4.286557 4.717075 6.054981 7.576270 6.017161 4.461642 5.346772 4.699533 3.569564 3.102252 3.551886 1.973505 2.420110 1.018507 0.000000 6.362584 5.364326 4.238885 4.917592 6.148923 7.402994 5.597233 4.998126 6.032044 5.055624 4.377278 3.011633 3.381305 1.981448 2.397687 1.019498 1.644579 0.000000 2.4960714 0.9676338 0.7257412 1 -492.808951276 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=139480896. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 9.28D-15 1.75D-09 XBig12= 5.24D+01 3.74D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 9.28D-15 1.75D-09 XBig12= 6.42D+00 3.78D-01. 54 vectors produced by pass 2 Test12= 9.28D-15 1.75D-09 XBig12= 7.10D-02 4.05D-02. 54 vectors produced by pass 3 Test12= 9.28D-15 1.75D-09 XBig12= 5.77D-04 3.68D-03. 54 vectors produced by pass 4 Test12= 9.28D-15 1.75D-09 XBig12= 3.03D-06 1.65D-04. 54 vectors produced by pass 5 Test12= 9.28D-15 1.75D-09 XBig12= 1.07D-08 8.86D-06. 31 vectors produced by pass 6 Test12= 9.28D-15 1.75D-09 XBig12= 3.12D-11 5.86D-07. 3 vectors produced by pass 7 Test12= 9.28D-15 1.75D-09 XBig12= 8.66D-14 2.65D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 358 with 57 vectors. Isotropic polarizability for W= 0.000000 97.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT858.600S 2024-08-23T15:49:56.000 -10.62569 -10.60895 -10.56560 -10.56095 -10.55834 -1.24016 -1.15523 -1.07842 -0.92218 -0.88633 -0.87563 -0.78150 -0.71546 -0.66885 -0.65638 -0.61390 -0.59146 -0.58312 -0.56006 -0.54153 -0.50778 -0.49013 -0.48119 -0.47755 -0.47503 -0.46322 -0.43669 -0.35249 -0.34439 -0.33573 -0.32738 -0.28689 0.02375 0.06249 0.08676 0.11465 0.13878 0.14116 0.14975 0.16371 0.17612 0.17953 0.19403 0.21938 0.24245 0.25398 0.27291 0.29170 0.31806 0.36056 0.38941 0.41159 0.42682 0.43269 0.46036 0.50104 0.52281 0.53405 0.54215 0.55363 0.55892 0.59076 0.60534 0.62137 0.62468 0.63855 0.66320 0.66892 0.67633 0.70428 0.70939 0.71676 0.72349 0.73657 0.74457 0.76423 0.76831 0.78693 0.80946 0.83877 0.85919 0.88678 0.89830 0.91569 0.92948 0.94548 0.99331 1.00823 1.03101 1.06061 1.06723 1.10840 1.15676 1.18420 1.22142 1.23350 1.26922 1.28252 1.33066 1.34097 1.37160 1.39884 1.44594 1.45721 1.51311 1.53748 1.56225 1.57362 1.61080 1.62137 1.65390 1.67063 1.69776 1.71385 1.73859 1.76161 1.80300 1.81876 1.82407 1.83441 1.84291 1.85082 1.87869 1.91441 1.92624 1.96125 1.97754 2.00494 2.03511 2.05603 2.09337 2.10616 2.11354 2.14216 2.16318 2.18065 2.23920 2.24780 2.26877 2.31053 2.32266 2.33110 2.37180 2.40477 2.48011 2.49173 2.52770 2.58634 2.60476 2.64539 2.66648 2.70843 2.75414 2.76719 2.78762 2.83838 2.87541 2.89446 2.90439 2.92891 2.98472 2.99701 3.01443 3.04205 3.12480 3.20260 3.23268 3.26526 3.32016 3.36546 3.38235 3.51005 3.61602 3.63662 3.71848 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C C C C O H H C H H H C O N H N H H 0.118924 -0.069854 -0.111061 -0.037393 -0.262149 0.064093 0.041367 0.025360 0.072617 0.086609 0.063753 0.222113 -0.320328 -0.225399 0.171390 -0.139342 0.149814 0.149486 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 8 12 13 14 16 C C C C O C C O N N 0.183018 -0.028487 -0.111061 -0.037393 -0.262149 0.248338 0.222113 -0.320328 -0.054009 0.159958 -0.00000 118.440 -2.915 113.723 -1.995 -1.156 60.876 108.397 4.034 111.405 -2.795 -3.343 63.294 -10.0795 -0.0016 -0.0011 -0.0010 3.7680 19.6356 55.2325 112.7683 123.3604 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 53.1927 112.6631 123.2891 168.3656 200.6494 243.4696 257.9849 321.5046 346.1797 402.3444 508.5891 552.2401 635.1536 668.3179 692.7830 776.8974 811.2870 835.2829 915.6028 920.4214 962.7805 976.2226 1040.9711 1049.6487 1112.7347 1150.4908 1200.7063 1280.8361 1311.1327 1334.2372 1343.4742 1390.4974 1442.2986 1448.1815 1487.3050 1568.2788 1594.2084 1669.5231 1684.0116 1825.8922 3069.3470 3155.2098 3195.9769 3293.2998 3317.6817 3519.2410 3600.5023 3602.2380 3.1154 2.0291 2.9081 2.3336 1.4875 2.5006 2.6349 4.3695 3.8412 5.5122 4.5800 1.1991 3.4328 3.8151 4.3703 1.5409 3.7409 2.2626 2.7123 1.7859 1.8833 1.7258 1.7775 1.5493 3.3285 2.1965 3.3823 2.4410 3.6914 1.1925 1.8478 1.4496 1.0654 1.1148 3.4427 2.1160 4.9375 1.4305 4.4138 10.0868 1.0404 1.1007 1.1045 1.0931 1.1098 1.0500 1.0793 1.0969 0.0052 0.0152 0.0260 0.0390 0.0353 0.0873 0.1033 0.2661 0.2712 0.5257 0.6980 0.2155 0.8159 1.0040 1.2358 0.5480 1.4507 0.9301 1.3397 0.8914 1.0286 0.9691 1.1349 1.0057 2.4282 1.7130 2.8730 2.3594 3.7388 1.2508 1.9650 1.6513 1.3058 1.3775 4.4870 3.0663 7.3934 2.3492 7.3748 19.8131 5.7751 6.4561 6.6469 6.9853 7.1973 7.6619 8.2435 8.3860 17.3713 2.9162 0.9081 7.2133 109.1704 4.4055 14.4515 1.3764 14.1108 1.0108 9.1765 103.8200 7.1819 5.6750 9.6861 74.7828 4.3930 142.9930 19.1918 15.7683 44.3666 70.5639 3.0058 6.3506 93.3056 46.2305 20.1503 7.4331 88.7614 2.9069 25.1892 2.3359 15.0354 27.4185 18.7149 159.8617 59.7744 50.6498 79.8696 676.9062 12.1845 3.4964 1.7192 4.7111 0.8399 10.1583 61.2058 23.0775 -0.02 0.01 -0.12 -0.02 0.01 -0.10 -0.00 0.00 -0.00 0.01 -0.00 0.04 -0.00 -0.00 -0.03 -0.02 0.01 -0.19 -0.02 0.01 -0.15 0.02 -0.02 0.17 -0.16 -0.18 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