Gaussian 09 GINC-KIMIK2143 EGARCIAP opt freq EM64L-G09RevD.01 9-Dec-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 23 23 (6D, 7F) 6-31+G(d,p) RwB97XD 6-31+G(d,p) FOpt #p opt freq=noraman wb97xd 6-31+g(d,p) nosymm scf=(xqc,maxcyc=1024) 137.0681032 1 1 AuxInfo=1/0/N:1;6;12;15;16;20;23;2;3;9;4;5;7;8;10;11;13;14;17;18;19;21;22/rA:23nC0N0O0H0H0C0H0H0O0H0H0C0H0H0C0C0H0H0H0C0H0H0F0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.009,.4268,.1104;.9373,-.4357,.11;.4888,-1.7266,-.4714;1.2662,-2.3948,-.2461;-.388,-2.0033,-.0885;.3888,1.7806,.6271;-.3013,2.0405,1.4385;1.3946,1.7234,1.0493;2.3409,-3.2621,.1089;3.0344,-2.9165,.6829;2.7506,-3.8493,-.5364;-1.4294,.1653,-.3337;-2.0091,1.0838,-.2088;-1.4382,-.0835,-1.4012;-2.0589,-.9446,.4827;-2.5715,-2.0648,-.0363;-2.0922,-.7869,1.5595;-3.0312,-2.8156,.5979;-2.592,-2.243,-1.11;.3288,2.8442,-.4787;-.6714,2.9379,-.9113;1.0336,2.6134,-1.2812;.6616,4.0454,.0397; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21050.inp" -scrdir="/scratch/" nprocshared=12 mem=22GB #p opt freq=noraman wb97xd 6-31+g(d,p) nosymm scf=(xqc,maxcyc=1024) 1/14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=111,11=2,16=1,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,7=1024,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=111,11=2,16=1,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=1024,8=3,13=1,38=5/2,8 7/30=1/1,2,3,16 1/14=-1,18=20,19=15,26=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 opt freq 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 12 14 16 1 1 12 1 1 16 1 1 12 1 1 12 12 1 1 1 12 1 1 19 12.0000000 14.0030740 15.9949146 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 18.9984033 0 2 0 1 1 0 1 1 0 1 1 0 1 1 0 0 1 1 1 0 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 /mnt/data/applications/G09/g09/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 1 1 1 2 3 3 4 6 6 6 9 9 12 12 12 15 15 16 16 20 20 20 2 6 12 3 4 5 9 7 8 20 10 11 13 14 15 16 17 18 19 21 22 23 1.2804 1.5027 1.511 1.485 1.0496 0.996 1.4259 1.0964 1.0923 1.5355 0.9643 0.9639 1.0933 1.0961 1.5148 1.3368 1.0888 1.085 1.0886 1.0938 1.0927 1.35 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 2 2 6 1 2 2 4 1 1 1 7 7 8 4 4 10 1 1 1 13 13 14 12 12 16 15 15 18 6 6 6 21 21 22 1 1 1 2 3 3 3 6 6 6 6 6 6 9 9 9 12 12 12 12 12 12 15 15 15 16 16 16 20 20 20 20 20 20 6 12 12 3 4 5 5 7 8 20 8 20 20 10 11 11 13 14 15 14 15 15 16 17 17 18 19 19 21 22 23 22 23 23 114.2898 125.3177 120.3845 111.2499 104.2207 110.9135 113.1174 107.5439 109.2416 111.4736 107.8076 110.1321 110.5251 118.1811 121.619 108.1277 108.6332 109.4533 111.0388 107.3207 109.4922 110.8042 124.3406 116.0777 119.5779 121.0201 121.8227 117.0895 112.3325 110.9389 109.2797 108.5124 107.5194 108.1133 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 A35 A36 3 3 4 4 9 9 8 8 -1 -2 177.4974 estimate D2E/DX2|estimate D2E/DX2 178.9579 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 6 12 2 2 2 12 12 12 2 2 2 6 6 6 1 1 2 2 5 5 1 1 1 7 7 7 8 8 8 1 1 13 13 14 14 12 12 17 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 15 15 15 15 2 2 6 6 6 6 6 6 12 12 12 12 12 12 3 3 9 9 9 9 20 20 20 20 20 20 20 20 20 15 15 15 15 15 15 16 16 16 16 3 3 7 8 20 7 8 20 13 14 15 13 14 15 4 5 10 11 10 11 21 22 23 21 22 23 21 22 23 16 17 16 17 16 17 18 19 18 19 -177.3267 3.7046 -125.2065 -8.4584 113.9787 53.8181 170.5662 -66.9967 179.3194 -63.7891 58.8564 0.409 117.3006 -120.054 -169.1102 -47.0755 6.4719 -131.4673 -113.3114 108.7494 59.2628 -62.3861 178.5028 -60.0257 178.3254 59.2143 -179.0411 59.31 -59.8011 -122.7651 57.957 117.2817 -61.9962 -0.9044 179.8177 -178.5493 -1.6286 0.7049 177.6257 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 3.00e-01 1.00e-07 1.00e-06 107 138 0.10000e-02 0.10000e-05 F 23 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 255 RedAO= T EigKep= 3.37D-05 NBF= 255 NBsUse= 255 1.00D-06 EigRej= -1.00D+00 NBFU= 255 Berny optimization. local minimum Step number 16 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00200 0.00262 0.00618 0.00629 0.00799 0.01045 0.01149 0.01626 0.02087 0.02401 0.02966 0.03217 0.03248 0.03381 0.04264 0.04931 0.05224 0.05570 0.05592 0.05906 0.06637 0.09202 0.09828 0.11170 0.11924 0.13007 0.13298 0.14840 0.15992 0.16002 0.16008 0.16047 0.16150 0.17091 0.17443 0.22053 0.22386 0.22881 0.23221 0.25074 0.27766 0.30394 0.30730 0.31324 0.32405 0.33116 0.34062 0.34150 0.34218 0.34441 0.34450 0.34570 0.34963 0.34986 0.35409 0.35802 0.44162 0.46682 0.54548 0.54629 0.57768 0.64314 0.86173 -4.55009238e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.42025 2.83785 2.85633 2.78829 1.99787 1.88442 2.65925 2.07092 2.06320 2.89515 1.82264 1.82197 2.06623 2.07233 2.86379 2.52637 2.05736 2.05034 2.05712 2.06968 2.06727 2.60676 1.98970 2.18883 2.10444 1.94546 1.82517 1.94061 1.98143 1.89184 1.92343 1.94720 1.89317 1.89585 1.91128 2.06916 2.12057 1.88862 1.89778 1.90683 1.94220 1.87436 1.90951 1.93162 2.16852 2.02662 2.08791 2.11056 2.12693 2.04455 1.96034 1.93908 1.88020 1.91077 1.88115 1.88987 3.10425 3.12526 -3.10776 0.05602 -2.24667 -0.17733 1.94981 0.87391 2.94326 -1.21279 3.12174 -1.12074 1.01736 0.00369 2.04440 -2.10069 -2.94524 -0.80024 0.14864 -2.26888 -1.95750 1.90816 0.97996 -1.16697 3.04893 -1.10437 3.03188 0.96459 3.11410 0.96717 -1.10012 -2.13567 1.02392 2.05005 -1.07354 -0.01193 -3.13553 -3.11375 -0.02518 0.00926 3.09782 -0.00001 0.00001 0.00000 0.00000 -0.00001 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 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 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 -0.00001 0.00012 -0.00006 -0.00002 0.00019 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00003 -0.00002 0.00002 0.00000 -0.00006 -0.00007 -0.00005 -0.00004 0.00002 0.00001 -0.00004 0.00002 0.00002 -0.00003 -0.00015 -0.00010 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00003 -0.00001 -0.00002 -0.00010 0.00000 0.00001 0.00000 -0.00015 -0.00010 -0.00016 -0.00013 -0.00009 -0.00014 0.00011 0.00011 0.00010 0.00009 0.00009 0.00008 0.00004 -0.00008 -0.00046 -0.00004 -0.00031 0.00011 0.00024 0.00018 0.00021 0.00022 0.00017 0.00020 0.00020 0.00015 0.00018 -0.00004 -0.00006 -0.00004 -0.00006 -0.00004 -0.00006 -0.00005 0.00001 -0.00002 0.00003 0.00000 0.00003 0.00000 0.00001 0.00004 0.00001 -0.00007 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00002 0.00000 0.00004 -0.00005 -0.00003 -0.00004 -0.00001 0.00000 -0.00004 0.00000 -0.00001 0.00006 -0.00019 -0.00017 0.00000 0.00000 0.00001 -0.00005 0.00000 0.00005 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00005 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00004 -0.00001 -0.00016 -0.00017 -0.00011 -0.00011 -0.00012 -0.00007 0.00005 0.00005 0.00002 0.00000 0.00000 -0.00003 0.00007 -0.00002 -0.00032 0.00022 -0.00023 0.00031 -0.00021 -0.00018 -0.00022 -0.00016 -0.00013 -0.00017 -0.00019 -0.00017 -0.00020 -0.00002 0.00009 -0.00002 0.00009 -0.00004 0.00007 0.00019 -0.00006 0.00008 -0.00018 -0.00001 0.00003 -0.00001 0.00013 -0.00002 -0.00001 0.00012 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00001 0.00000 0.00000 -0.00002 -0.00012 -0.00008 -0.00007 0.00001 0.00000 -0.00007 0.00002 0.00000 0.00004 -0.00034 -0.00027 0.00000 0.00000 0.00002 -0.00005 0.00000 0.00006 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00004 0.00002 0.00001 0.00003 -0.00001 0.00000 -0.00011 -0.00002 0.00005 -0.00001 -0.00030 -0.00027 -0.00027 -0.00024 -0.00021 -0.00021 0.00016 0.00016 0.00012 0.00009 0.00009 0.00005 0.00010 -0.00010 -0.00078 0.00018 -0.00053 0.00042 0.00003 0.00000 -0.00001 0.00006 0.00004 0.00003 0.00001 -0.00002 -0.00003 -0.00006 0.00003 -0.00006 0.00003 -0.00008 0.00001 0.00014 -0.00006 0.00005 -0.00015 2.42024 2.83788 2.85632 2.78842 1.99784 1.88441 2.65937 2.07091 2.06320 2.89514 1.82264 1.82198 2.06624 2.07233 2.86379 2.52637 2.05736 2.05034 2.05712 2.06967 2.06726 2.60679 1.98970 2.18883 2.10444 1.94544 1.82506 1.94053 1.98136 1.89185 1.92344 1.94713 1.89319 1.89585 1.91132 2.06881 2.12030 1.88862 1.89777 1.90685 1.94215 1.87435 1.90956 1.93160 2.16850 2.02663 2.08791 2.11056 2.12692 2.04454 1.96030 1.93909 1.88021 1.91080 1.88114 1.88987 3.10413 3.12524 -3.10771 0.05601 -2.24698 -0.17760 1.94954 0.87367 2.94305 -1.21300 3.12190 -1.12058 1.01748 0.00378 2.04449 -2.10064 -2.94514 -0.80035 0.14786 -2.26870 -1.95804 1.90858 0.97999 -1.16697 3.04892 -1.10431 3.03192 0.96462 3.11411 0.96716 -1.10015 -2.13573 1.02395 2.04999 -1.07352 -0.01201 -3.13552 -3.11360 -0.02524 0.00931 3.09768 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000004 0.001431 0.000251 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.220863e-08 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 1 1 1 2 3 3 4 6 6 6 9 9 12 12 12 15 15 16 16 20 20 20 2 6 12 3 4 5 9 7 8 20 10 11 13 14 15 16 17 18 19 21 22 23 1.2807 1.5017 1.5115 1.4755 1.0572 0.9972 1.4072 1.0959 1.0918 1.532 0.9645 0.9641 1.0934 1.0966 1.5155 1.3369 1.0887 1.085 1.0886 1.0952 1.094 1.3794 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 2 2 4 1 1 1 7 7 8 4 4 10 1 1 1 13 13 14 12 12 16 15 15 18 6 6 6 21 21 22 1 1 1 2 3 3 3 6 6 6 6 6 6 9 9 9 12 12 12 12 12 12 15 15 15 16 16 16 20 20 20 20 20 20 6 12 12 3 4 5 5 7 8 20 8 20 20 10 11 11 13 14 15 14 15 15 16 17 17 18 19 19 21 22 23 22 23 23 114.0013 125.4107 120.5758 111.4664 104.5746 111.1886 113.5277 108.3944 110.2045 111.5662 108.4704 108.6241 109.5083 118.554 121.4998 108.2102 108.7345 109.2535 111.2797 107.3928 109.4067 110.6735 124.247 116.1166 119.6285 120.926 121.8639 117.1441 112.3193 111.1009 107.7274 109.4788 107.7819 108.2815 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A35 3 4 9 8 -1 177.8604 -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 6 12 2 2 2 12 12 12 2 2 2 6 6 6 1 1 2 2 5 5 1 1 1 7 7 7 8 8 8 1 1 13 13 14 14 12 12 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 15 15 15 2 2 6 6 6 6 6 6 12 12 12 12 12 12 3 3 9 9 9 9 20 20 20 20 20 20 20 20 20 15 15 15 15 15 15 16 16 16 3 3 7 8 20 7 8 20 13 14 15 13 14 15 4 5 10 11 10 11 21 22 23 21 22 23 21 22 23 16 17 16 17 16 17 18 19 18 -178.0617 3.2096 -128.7249 -10.1603 111.7157 50.0716 168.6362 -69.4878 178.8627 -64.2135 58.2905 0.2117 117.1355 -120.3605 -168.7497 -45.8506 8.5163 -129.9973 -112.1567 109.3297 56.1477 -66.8624 174.6906 -63.2758 173.7142 55.2671 178.4249 55.4149 -63.0322 -122.3648 58.6661 117.4595 -61.5096 -0.6834 -179.6524 -178.4045 -1.4428 0.5305 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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-D2 -0.0128822334 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 137.0681032 AuxInfo=1/0/N:1;6;12;15;16;20;23;2;3;9;4;5;7;8;10;11;13;14;17;18;19;21;22/rA:23nC0N0O0H0H0C0H0H0O0H0H0C0H0H0C0C0H0H0H0C0H0H0F0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.009,.4268,.1104;.9373,-.4357,.11;.4887,-1.7266,-.4714;1.2662,-2.3948,-.2461;-.388,-2.0033,-.0885;.3888,1.7806,.6271;-.3013,2.0405,1.4385;1.3946,1.7234,1.0493;2.3409,-3.2621,.1089;3.0344,-2.9165,.6829;2.7506,-3.8494,-.5364;-1.4294,.1653,-.3337;-2.0091,1.0838,-.2088;-1.4382,-.0835,-1.4012;-2.0589,-.9446,.4827;-2.5715,-2.0648,-.0363;-2.0922,-.7869,1.5595;-3.0312,-2.8156,.5979;-2.592,-2.243,-1.11;.3288,2.8442,-.4787;-.6714,2.9379,-.9114;1.0336,2.6134,-1.2812;.6616,4.0454,.0397; 0.000000 1.280397 0.000000 2.285395 1.485033 0.000000 3.116803 2.018127 1.049616 0.000000 2.467514 2.062314 0.995952 1.707181 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2.35563 2.38624 2.39101 2.40590 2.44015 2.45861 2.47262 2.48572 2.50163 2.51840 2.53313 2.55929 2.59291 2.63124 2.63674 2.66135 2.67302 2.68722 2.72252 2.74692 2.77364 2.78799 2.82159 2.83228 2.85361 2.87894 2.90944 2.94406 2.95428 3.01903 3.05848 3.18544 3.23077 3.23788 3.25601 3.28611 3.35995 3.38513 3.39663 3.41500 3.42330 3.45154 3.49461 3.60988 3.64108 4.09654 4.19076 4.27825 4.36159 4.41880 4.46654 4.56941 4.63865 4.65320 5.45028 1.0923 -8.0958 -0.5391 8.1869 -34.2037 -35.1449 -54.2303 -15.1855 -0.2152 0.9167 6.9893 6.0480 -13.0373 -15.1855 -0.2152 0.9167 66.1495 -128.2683 -0.5934 48.3038 -74.2660 3.1056 5.8267 -0.8424 -19.2378 3.7389 -637.8992 -1630.9692 -132.6728 -194.3977 11.7263 -270.2182 43.5340 -0.1913 4.4998 -164.2123 -137.6765 -282.9133 0.5097 -31.4670 -14.6593 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 137.0681032 AuxInfo=1/0/N:1;6;12;15;16;20;23;2;3;9;4;5;7;8;10;11;13;14;17;18;19;21;22/rA:23nC0N0O0H0H0C0H0H0O0H0H0C0H0H0C0C0H0H0H0C0H0H0F0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.021,.4283,.1034;.9297,-.4299,.0917;.4841,-1.7217,-.4649;1.2708,-2.3923,-.2435;-.3936,-1.9966,-.0797;.3829,1.7803,.6173;-.3269,2.0803,1.3965;1.3808,1.7336,1.0578;2.3335,-3.2511,.0934;3.0259,-2.9206,.6778;2.7424,-3.8277,-.5623;-1.4473,.1612,-.3196;-2.0317,1.0749,-.1811;-1.4679,-.0822,-1.3887;-2.0623,-.9584,.4959;-2.5708,-2.0786,-.0274;-2.0928,-.8055,1.5734;-3.0219,-2.8352,.6061;-2.5959,-2.2511,-1.1019;.3633,2.8343,-.4945;-.6122,2.9001,-.988;1.1371,2.6335,-1.2412;.6267,4.059,.0831; 0.000000 1.280739 0.000000 2.280462 1.475501 0.000000 3.121688 2.019880 1.057225 0.000000 2.460198 2.057937 0.997191 1.718667 0.000000 1.501725 2.336689 3.666801 4.352027 3.918410 0.000000 2.120086 3.095523 4.310156 5.024558 4.336416 1.095882 0.000000 2.140031 2.411958 3.880949 4.327652 4.284500 1.091798 1.775136 0.000000 4.368267 3.151224 2.463957 1.407213 3.006813 5.421678 6.099138 5.165770 0.000000 4.563793 3.307757 3.033772 2.051341 3.622233 5.393251 6.063489 4.950944 0.964497 0.000000 5.117912 3.906278 3.089476 2.080295 3.663444 6.197451 6.939855 5.950341 0.964147 1.562383 0.000000 1.511505 2.483610 2.701201 3.730173 2.413241 2.617075 2.807726 3.516809 5.109647 5.522783 5.789966 0.000000 2.131152 3.332866 3.772307 4.788699 3.482434 2.639172 2.530978 3.689674 6.151746 6.502295 6.853644 1.093404 0.000000 2.140187 2.839113 2.711381 3.761491 2.555894 3.304288 3.706132 4.171024 5.166149 5.702696 5.695490 1.096630 1.764930 0.000000 2.498771 3.065013 2.826604 3.703006 2.047804 3.673444 3.613336 4.406516 4.974065 5.456427 5.695435 1.515451 2.143192 2.161625 0.000000 3.578167 3.871130 3.106632 3.860458 2.179337 4.902175 4.935477 5.596943 5.043947 5.703432 5.619263 2.522736 3.202906 2.656170 1.336897 0.000000 2.824096 3.386963 3.410882 4.139138 2.652972 3.705355 3.387841 4.333440 5.269068 5.610356 6.088836 2.221359 2.572462 3.112472 1.088708 2.100403 0.000000 4.461920 4.654571 3.831313 4.398340 2.842767 5.735495 5.661254 6.360968 5.395942 6.048837 5.964745 3.509192 4.109580 3.738066 2.110792 1.084993 2.432803 0.000000 3.906664 4.143762 3.189373 3.963331 2.441213 5.299172 5.491026 6.029612 5.169816 5.934597 5.592332 2.783942 3.496923 2.461471 2.123402 1.088579 3.082214 1.854703 0.000000 2.508728 3.364370 4.557662 5.310739 4.907376 1.532046 2.149532 2.157858 6.423345 6.448395 7.074368 3.233293 2.988211 3.557873 4.609578 5.741357 4.853453 6.694277 5.914945 0.000000 2.765940 3.825155 4.778757 5.666566 4.985034 2.195709 2.537572 3.085156 6.905374 7.063346 7.529817 2.940374 2.448950 3.128368 4.380901 5.435632 4.741731 6.421916 5.521117 1.095225 0.000000 2.830516 3.347210 4.471763 5.125645 5.012990 2.179599 3.067030 2.480853 6.151524 6.172332 6.692149 3.693329 3.687018 3.765954 5.114179 6.117634 5.493674 7.114496 6.149269 1.093954 1.787541 0.000000 3.688031 4.499059 5.808327 6.491585 6.143086 2.353083 2.559189 2.631738 7.506712 7.404296 8.190981 4.433551 4.005175 4.868521 5.707418 6.921400 5.768831 7.817611 7.183744 1.379436 2.006274 2.011543 0.000000 1.4595628 0.6085457 0.4510672 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 253 253 253 253 253 MxSgAt= 23 MxSgA2= 23. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 255 RedAO= T EigKep= 3.39D-05 NBF= 255 NBsUse= 255 1.00D-06 EigRej= -1.00D+00 NBFU= 255 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 253 253 253 253 253 MxSgAt= 23 MxSgA2= 23. 1 4.29746709e-01 -3.18511734e+00 -2.12103968e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 6 7 8 1 1 6 1 1 8 1 1 6 1 1 6 6 1 1 1 6 1 1 9 -0.001016413 0.000294724 -0.002180288 0.000122899 -0.000932275 -0.001269586 -0.000004788 0.002714576 0.001249046 0.001414022 -0.001118430 0.000304653 -0.000669102 -0.000174047 0.000265784 0.000586599 -0.003245575 0.001977766 -0.000359551 0.002135576 -0.000991539 0.000632118 0.001981644 -0.001164111 -0.000693822 0.000570843 -0.000214242 0.000161506 -0.000097383 0.000093171 0.000067711 -0.000115194 -0.000034398 -0.000470070 0.000278959 0.000401325 -0.000290934 -0.000198956 0.000136705 0.000193987 -0.000146497 -0.000235106 -0.000023611 -0.000488565 0.000298227 0.000057688 0.000056463 -0.000348015 -0.000149955 0.000073425 -0.000022541 0.000017370 0.000091377 0.000126417 -0.000028899 0.000016282 -0.000069264 -0.004511796 -0.015226269 -0.008529223 -0.002172593 -0.001998939 -0.000143906 0.001546522 -0.002289916 -0.000693598 0.005591112 0.017818179 0.011042723 0.017818179 0.003534446 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -541.040025974507 -541.040026394117 -0.000000419611 -541.040026417433 -0.000000023315 -541.040026419042 -0.000000001609 -541.040026419497 -0.000000000455 -541.040026419522 -0.000000000025 -541.040026419513 0.000000000009 -541.040026420 7 5.363007885599e+02 -2.355412350397e+03 7.267471325771e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=1074008981. IVT= 218261 IEndB= 218261 NGot= 2952790016 MDV= 1887169516 LenX= 1887169516 LenY= 1887104050 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. 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= 32640 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) PT8173.900S Mon Dec 9 23:32:11 2024 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 C N O H H C H H O H H C H H C C H H H C H H F 0.108651 -0.272922 -0.231977 0.562569 0.359072 -0.451558 0.215873 0.218810 -0.766710 0.424163 0.429014 -0.350057 0.216946 0.230717 -0.107449 -0.295939 0.205550 0.210055 0.191097 0.055367 0.151861 0.172371 -0.275503 1.00000 -10.50875 -10.48818 -10.48433 -10.46714 -10.46202 -1.41859 -1.41759 -1.33386 -1.19170 -1.07686 -1.02752 -0.97480 -0.90610 -0.89261 -0.83981 -0.83754 -0.82801 -0.77114 -0.74673 -0.72651 -0.71557 -0.71205 -0.70151 -0.68370 -0.67596 -0.65936 -0.63336 -0.62239 -0.61124 -0.60062 -0.58539 -0.57462 -0.54594 -0.54062 -0.51725 -0.12288 -0.10011 -0.07867 -0.05126 -0.04344 -0.03448 -0.02439 -0.01775 -0.00670 -0.00204 0.00553 0.00717 0.01198 0.01539 0.02883 0.03318 0.03976 0.04935 0.05396 0.06081 0.07068 0.07312 0.07784 0.09068 0.09189 0.09858 0.09984 0.10842 0.11682 0.12250 0.12888 0.13597 0.14126 0.14698 0.15084 0.16004 0.16745 0.17331 0.17731 0.18497 0.19526 0.20298 0.20608 0.21276 0.21939 0.22586 0.23215 0.23634 0.24548 0.24754 0.27064 0.28127 0.29620 0.30420 0.31915 0.32458 0.33491 0.35596 0.35962 0.36888 0.38927 0.39724 0.41447 0.55580 0.56204 0.57839 0.59239 0.60080 0.62950 0.64021 0.67118 0.67588 0.68882 0.70665 0.73532 0.74981 0.76023 0.78467 0.84091 0.85526 0.86111 0.86584 0.88050 0.88915 0.89179 0.90195 0.92326 0.93944 0.94872 0.95403 0.97734 1.01014 1.01843 1.02386 1.03607 1.05298 1.05785 1.06830 1.07912 1.09444 1.09829 1.11600 1.14682 1.17296 1.17895 1.21376 1.25296 1.26635 1.28609 1.34936 1.35258 1.36774 1.40182 1.42029 1.43528 1.45322 1.46704 1.49257 1.50772 1.51129 1.56484 1.60335 1.60849 1.61881 1.62769 1.65880 1.66782 1.67653 1.71350 1.74749 1.77015 1.78852 1.79489 1.82134 1.85046 1.88342 1.91989 1.92734 1.94719 1.96918 1.98316 1.99744 2.02121 2.04689 2.04939 2.05652 2.07071 2.07783 2.09687 2.10460 2.14521 2.15805 2.17031 2.18927 2.22815 2.24409 2.26257 2.29433 2.31720 2.33119 2.35560 2.38121 2.39161 2.40515 2.43757 2.45839 2.47287 2.48294 2.49906 2.51960 2.52915 2.56061 2.59294 2.62759 2.63731 2.66247 2.66823 2.68958 2.70624 2.74676 2.76672 2.78658 2.81403 2.83351 2.85103 2.87030 2.90714 2.94376 2.95192 3.02362 3.06017 3.16472 3.22910 3.23676 3.25188 3.28535 3.36021 3.38432 3.38883 3.41117 3.42297 3.45101 3.49716 3.60928 3.64225 4.09905 4.19663 4.28194 4.36372 4.41725 4.46905 4.57202 4.64060 4.65462 5.43015 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 C N O H H C H H O H H C H H C C H H H C H H F 0.120104 -0.281123 -0.228694 0.567401 0.357906 -0.453189 0.216226 0.219502 -0.764967 0.425608 0.429883 -0.356586 0.218421 0.230164 -0.111675 -0.293553 0.206275 0.210098 0.191353 0.049348 0.156169 0.178486 -0.287156 1.00000 4.68485449e-01 -3.28761008e+00 -2.43237879e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1908 -8.3563 -0.6182 8.4633 -33.8169 -35.7275 -54.1641 -15.1766 -0.3637 0.5604 7.4193 5.5087 -12.9280 -15.1766 -0.3637 0.5604 67.1411 -133.1899 -0.9111 49.6434 -74.3839 2.6993 6.2657 -1.3523 -20.1272 3.6088 -637.6588 -1655.0048 -132.5518 -197.2329 13.2902 -270.4143 38.0059 2.1340 2.4418 -162.6203 -136.6465 -281.8326 -0.0056 -32.1224 -16.4510 0 -541.0400264 9.885E-9 7.695E-6 5.5160557,4.0955596,-9.6116154,-11.283419,-0.2704038,0.4166481 C01 [X(C6H13F1N1O2)] 0.4784752 -3.2888422 -0.2477078 0.000007383 -0.000011318 0.000006597 -0.000005664 -0.000002549 -0.000003858 0.000003515 -0.000001658 -0.000012181 -0.000011837 0.000007658 -0.000002682 -0.000007775 -0.000001195 0.000005779 0.000014194 0.000016921 -0.000003755 0.000007308 0.000000898 -0.000001813 0.000004054 -0.000010326 0.000000653 0.000002341 -0.000029728 0.000005453 -0.000010524 0.000004136 -0.000004407 -0.000015794 -0.000004685 -0.000013376 -0.000005414 0.000002981 0.000000317 0.000004627 0.000006542 0.000000238 -0.000004875 0.000002993 0.000001972 0.000006947 0.000007580 0.000004763 0.000002402 0.000001554 0.000004942 -0.000001197 0.000004714 0.000002976 -0.000008875 0.000008733 0.000003542 -0.000010789 0.000007820 0.000002967 0.000009346 -0.000011722 -0.000000311 0.000004495 -0.000003169 0.000002882 0.000004309 -0.000001662 -0.000000910 0.000011822 0.000005482 0.000000211 137.0681032 AuxInfo=1/0/N:1;6;12;15;16;20;23;2;3;9;4;5;7;8;10;11;13;14;17;18;19;21;22/rA:23nC0N0O0H0H0C0H0H0O0H0H0C0H0H0C0C0H0H0H0C0H0H0F0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.021,.4283,.1034;.9297,-.4299,.0917;.4841,-1.7217,-.4649;1.2708,-2.3923,-.2435;-.3936,-1.9966,-.0797;.3829,1.7803,.6173;-.3269,2.0803,1.3965;1.3808,1.7336,1.0578;2.3335,-3.2511,.0934;3.0259,-2.9206,.6778;2.7424,-3.8277,-.5623;-1.4473,.1612,-.3196;-2.0317,1.0749,-.1811;-1.4679,-.0822,-1.3887;-2.0623,-.9584,.4959;-2.5708,-2.0786,-.0274;-2.0928,-.8055,1.5734;-3.0219,-2.8352,.6061;-2.5959,-2.2511,-1.1019;.3633,2.8343,-.4945;-.6122,2.9001,-.988;1.1371,2.6335,-1.2412;.6267,4.059,.0831; Gaussian 09 GINC-KIMIK2143 EGARCIAP opt freq EM64L-G09RevD.01 RwB97XD 6-31+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/6-31+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 0 137.0681032 AuxInfo=1/0/N:1;6;12;15;16;20;23;2;3;9;4;5;7;8;10;11;13;14;17;18;19;21;22/rA:23nC0N0O0H0H0C0H0H0O0H0H0C0H0H0C0C0H0H0H0C0H0H0F0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.021,.4283,.1034;.9297,-.4299,.0917;.4841,-1.7217,-.4649;1.2708,-2.3923,-.2435;-.3936,-1.9966,-.0797;.3829,1.7803,.6173;-.3269,2.0803,1.3965;1.3808,1.7336,1.0578;2.3335,-3.2511,.0934;3.0259,-2.9206,.6778;2.7424,-3.8277,-.5623;-1.4473,.1612,-.3196;-2.0317,1.0749,-.1811;-1.4679,-.0822,-1.3887;-2.0623,-.9584,.4959;-2.5708,-2.0786,-.0274;-2.0928,-.8055,1.5734;-3.0219,-2.8352,.6061;-2.5959,-2.2511,-1.1019;.3633,2.8343,-.4945;-.6122,2.9001,-.988;1.1371,2.6335,-1.2412;.6267,4.059,.0831; opt freq Redundant internal coordinates found in file. 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 12 14 16 1 1 12 1 1 16 1 1 12 1 1 12 12 1 1 1 12 1 1 19 12.0000000 14.0030740 15.9949146 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 18.9984033 0 2 0 1 1 0 1 1 0 1 1 0 1 1 0 0 1 1 1 0 1 1 1 -3.6000000 -4.5500000 -5.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -5.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -6.7500000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "/scratch/Gau-21051.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 1 1 1 2 3 3 4 6 6 6 9 9 12 12 12 15 15 16 16 20 20 20 2 6 12 3 4 5 9 7 8 20 10 11 13 14 15 16 17 18 19 21 22 23 1.2807 1.5017 1.5115 1.4755 1.0572 0.9972 1.4072 1.0959 1.0918 1.532 0.9645 0.9641 1.0934 1.0966 1.5155 1.3369 1.0887 1.085 1.0886 1.0952 1.094 1.3794 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 2 2 4 1 1 1 7 7 8 4 4 10 1 1 1 13 13 14 12 12 16 15 15 18 6 6 6 21 21 22 1 1 1 2 3 3 3 6 6 6 6 6 6 9 9 9 12 12 12 12 12 12 15 15 15 16 16 16 20 20 20 20 20 20 6 12 12 3 4 5 5 7 8 20 8 20 20 10 11 11 13 14 15 14 15 15 16 17 17 18 19 19 21 22 23 22 23 23 114.0013 125.4107 120.5758 111.4664 104.5746 111.1886 113.5277 108.3944 110.2045 111.5662 108.4704 108.6241 109.5083 118.554 121.4998 108.2102 108.7345 109.2535 111.2797 107.3928 109.4067 110.6735 124.247 116.1166 119.6285 120.926 121.8639 117.1441 112.3193 111.1009 107.7274 109.4788 107.7819 108.2815 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A35 A36 3 3 4 4 9 9 8 8 -1 -2 177.8604 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.0641 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 6 12 2 2 2 12 12 12 2 2 2 6 6 6 1 1 2 2 5 5 1 1 1 7 7 7 8 8 8 1 1 13 13 14 14 12 12 17 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 15 15 15 15 2 2 6 6 6 6 6 6 12 12 12 12 12 12 3 3 9 9 9 9 20 20 20 20 20 20 20 20 20 15 15 15 15 15 15 16 16 16 16 3 3 7 8 20 7 8 20 13 14 15 13 14 15 4 5 10 11 10 11 21 22 23 21 22 23 21 22 23 16 17 16 17 16 17 18 19 18 19 -178.0617 3.2096 -128.7249 -10.1603 111.7157 50.0716 168.6362 -69.4878 178.8627 -64.2135 58.2905 0.2117 117.1355 -120.3605 -168.7497 -45.8506 8.5163 -129.9973 -112.1567 109.3297 56.1477 -66.8624 174.6906 -63.2758 173.7142 55.2671 178.4249 55.4149 -63.0322 -122.3648 58.6661 117.4595 -61.5096 -0.6834 -179.6524 -178.4045 -1.4428 0.5305 177.4923 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 3.00e-01 1.00e-07 1.00e-07 2 2 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. 0.00039 0.00191 0.00402 0.00475 0.00543 0.00594 0.01417 0.01959 0.02007 0.02283 0.02582 0.03103 0.03290 0.03454 0.03948 0.04410 0.04710 0.04727 0.04954 0.05125 0.05513 0.07447 0.07675 0.08232 0.09266 0.10281 0.10551 0.10996 0.11149 0.11746 0.13411 0.13641 0.14293 0.14899 0.15714 0.16479 0.16741 0.17964 0.19720 0.19999 0.24257 0.26643 0.29156 0.30591 0.32335 0.32580 0.33848 0.34142 0.34156 0.34357 0.34882 0.35303 0.36271 0.36427 0.36779 0.37235 0.39807 0.40986 0.54781 0.55514 0.58581 0.64235 0.88296 Angle between quadratic step and forces= 65.44 degrees. 1 2 0.00037804 0.00000023 0.00000028 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.42025 2.83785 2.85633 2.78829 1.99787 1.88442 2.65925 2.07092 2.06320 2.89515 1.82264 1.82197 2.06623 2.07233 2.86379 2.52637 2.05736 2.05034 2.05712 2.06968 2.06727 2.60676 1.98970 2.18883 2.10444 1.94546 1.82517 1.94061 1.98143 1.89184 1.92343 1.94720 1.89317 1.89585 1.91128 2.06916 2.12057 1.88862 1.89778 1.90683 1.94220 1.87436 1.90951 1.93162 2.16852 2.02662 2.08791 2.11056 2.12693 2.04455 1.96034 1.93908 1.88020 1.91077 1.88115 1.88987 3.10425 3.12526 -3.10776 0.05602 -2.24667 -0.17733 1.94981 0.87391 2.94326 -1.21279 3.12174 -1.12074 1.01736 0.00369 2.04440 -2.10069 -2.94524 -0.80024 0.14864 -2.26888 -1.95750 1.90816 0.97996 -1.16697 3.04893 -1.10437 3.03188 0.96459 3.11410 0.96717 -1.10012 -2.13567 1.02392 2.05005 -1.07354 -0.01193 -3.13553 -3.11375 -0.02518 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-3.11369 -0.02526 0.00929 3.09772 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000004 0.002475 0.000378 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.060749e-08 6-31+G(d,p) (6D, 7F) 0.10000e-02 0.10000e-05 F 23 23 23 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0128586154 0.000000 1.280739 0.000000 2.280462 1.475501 0.000000 3.121688 2.019880 1.057225 0.000000 2.460198 2.057937 0.997191 1.718667 0.000000 1.501725 2.336689 3.666801 4.352027 3.918410 0.000000 2.120086 3.095523 4.310156 5.024558 4.336416 1.095882 0.000000 2.140031 2.411958 3.880949 4.327652 4.284500 1.091798 1.775136 0.000000 4.368267 3.151224 2.463957 1.407213 3.006813 5.421678 6.099138 5.165770 0.000000 4.563793 3.307757 3.033772 2.051341 3.622233 5.393251 6.063489 4.950944 0.964497 0.000000 5.117912 3.906278 3.089476 2.080295 3.663444 6.197451 6.939855 5.950341 0.964147 1.562383 0.000000 1.511505 2.483610 2.701201 3.730173 2.413241 2.617075 2.807726 3.516809 5.109647 5.522783 5.789966 0.000000 2.131152 3.332866 3.772307 4.788699 3.482434 2.639172 2.530978 3.689674 6.151746 6.502295 6.853644 1.093404 0.000000 2.140187 2.839113 2.711381 3.761491 2.555894 3.304288 3.706132 4.171024 5.166149 5.702696 5.695490 1.096630 1.764930 0.000000 2.498771 3.065013 2.826604 3.703006 2.047804 3.673444 3.613336 4.406516 4.974065 5.456427 5.695435 1.515451 2.143192 2.161625 0.000000 3.578167 3.871130 3.106632 3.860458 2.179337 4.902175 4.935477 5.596943 5.043947 5.703432 5.619263 2.522736 3.202906 2.656170 1.336897 0.000000 2.824096 3.386963 3.410882 4.139138 2.652972 3.705355 3.387841 4.333440 5.269068 5.610356 6.088836 2.221359 2.572462 3.112472 1.088708 2.100403 0.000000 4.461920 4.654571 3.831313 4.398340 2.842767 5.735495 5.661254 6.360968 5.395942 6.048837 5.964745 3.509192 4.109580 3.738066 2.110792 1.084993 2.432803 0.000000 3.906664 4.143762 3.189373 3.963331 2.441213 5.299172 5.491026 6.029612 5.169816 5.934597 5.592332 2.783942 3.496923 2.461471 2.123402 1.088579 3.082214 1.854703 0.000000 2.508728 3.364370 4.557662 5.310739 4.907376 1.532046 2.149532 2.157858 6.423345 6.448395 7.074368 3.233293 2.988211 3.557873 4.609578 5.741357 4.853453 6.694277 5.914945 0.000000 2.765940 3.825155 4.778757 5.666566 4.985034 2.195709 2.537572 3.085156 6.905374 7.063346 7.529817 2.940374 2.448950 3.128368 4.380901 5.435632 4.741731 6.421916 5.521117 1.095225 0.000000 2.830516 3.347210 4.471763 5.125645 5.012990 2.179599 3.067030 2.480853 6.151524 6.172332 6.692149 3.693329 3.687018 3.765954 5.114179 6.117634 5.493674 7.114496 6.149269 1.093954 1.787541 0.000000 3.688031 4.499059 5.808327 6.491585 6.143086 2.353083 2.559189 2.631738 7.506712 7.404296 8.190981 4.433551 4.005175 4.868521 5.707418 6.921400 5.768831 7.817611 7.183744 1.379436 2.006274 2.011543 0.000000 1.4595628 0.6085457 0.4510672 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 255 RedAO= T EigKep= 3.39D-05 NBF= 255 NBsUse= 255 1.00D-06 EigRej= -1.00D+00 NBFU= 255 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 253 253 253 253 253 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -541.040026419512 -541.040026420 1 5.363007882092e+02 -2.355412348649e+03 7.267471311795e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=1074008981. IVT= 218261 IEndB= 218261 NGot= 2952790016 MDV= 1887169516 LenX= 1887169516 LenY= 1887104050 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. 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= 32640 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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. MDV= 2952789527 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=1073798245. 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= 32640 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.19D-14 1.39D-09 XBig12= 4.22D+01 2.19D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.19D-14 1.39D-09 XBig12= 3.64D+00 3.27D-01. 69 vectors produced by pass 2 Test12= 1.19D-14 1.39D-09 XBig12= 8.81D-02 3.83D-02. 69 vectors produced by pass 3 Test12= 1.19D-14 1.39D-09 XBig12= 8.00D-04 3.81D-03. 69 vectors produced by pass 4 Test12= 1.19D-14 1.39D-09 XBig12= 5.52D-06 2.63D-04. 69 vectors produced by pass 5 Test12= 1.19D-14 1.39D-09 XBig12= 2.78D-08 1.68D-05. 60 vectors produced by pass 6 Test12= 1.19D-14 1.39D-09 XBig12= 1.44D-10 1.21D-06. 6 vectors produced by pass 7 Test12= 1.19D-14 1.39D-09 XBig12= 7.43D-13 8.22D-08. 4 vectors produced by pass 8 Test12= 1.19D-14 1.39D-09 XBig12= 1.79D-14 2.14D-08. 3 vectors produced by pass 9 Test12= 1.19D-14 1.39D-09 XBig12= 1.18D-16 1.90D-09. 2 vectors produced by pass 10 Test12= 1.19D-14 1.39D-09 XBig12= 1.36D-16 2.08D-09. 1 vectors produced by pass 11 Test12= 1.19D-14 1.39D-09 XBig12= 1.25D-16 1.59D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 490 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 88.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 88.681 4.151 108.783 1.713 4.958 68.787 91.294 0.174 107.189 2.190 8.904 78.948 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2893.800S Mon Dec 9 23:36:13 2024 -10.50875 -10.48818 -10.48433 -10.46714 -10.46202 -1.41859 -1.41759 -1.33386 -1.19170 -1.07686 -1.02752 -0.97480 -0.90610 -0.89261 -0.83981 -0.83754 -0.82801 -0.77114 -0.74673 -0.72651 -0.71557 -0.71205 -0.70151 -0.68370 -0.67596 -0.65936 -0.63336 -0.62239 -0.61124 -0.60062 -0.58539 -0.57462 -0.54594 -0.54062 -0.51725 -0.12288 -0.10011 -0.07867 -0.05126 -0.04344 -0.03448 -0.02439 -0.01775 -0.00670 -0.00204 0.00553 0.00717 0.01198 0.01539 0.02883 0.03318 0.03976 0.04935 0.05396 0.06081 0.07068 0.07312 0.07784 0.09068 0.09189 0.09858 0.09984 0.10842 0.11682 0.12250 0.12888 0.13597 0.14126 0.14698 0.15084 0.16004 0.16745 0.17331 0.17731 0.18497 0.19526 0.20298 0.20608 0.21276 0.21939 0.22586 0.23215 0.23634 0.24548 0.24754 0.27064 0.28127 0.29620 0.30420 0.31915 0.32458 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2.78658 2.81403 2.83351 2.85103 2.87030 2.90714 2.94376 2.95192 3.02362 3.06017 3.16472 3.22910 3.23676 3.25188 3.28535 3.36021 3.38432 3.38883 3.41117 3.42297 3.45101 3.49716 3.60928 3.64225 4.09905 4.19663 4.28194 4.36372 4.41725 4.46905 4.57202 4.64060 4.65462 5.43015 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 C N O H H C H H O H H C H H C C H H H C H H F 0.120104 -0.281123 -0.228694 0.567401 0.357906 -0.453190 0.216226 0.219502 -0.764967 0.425608 0.429883 -0.356585 0.218421 0.230164 -0.111675 -0.293553 0.206275 0.210098 0.191353 0.049348 0.156169 0.178486 -0.287156 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 6 9 12 15 16 20 23 C N O C O C C C C F 0.120104 -0.281123 0.696613 -0.017462 0.090524 0.092000 0.094599 0.107898 0.384002 -0.287156 1.00000 4.68485864e-01 -3.28761016e+00 -2.43237705e-01 8.86810341e+01 4.15117768e+00 1.08783213e+02 1.71299424e+00 4.95789372e+00 6.87868681e+01 -21.9190 -9.9616 0.0009 0.0011 0.0011 5.4683 42.6385 54.0687 67.1907 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 42.1590 53.8362 67.1142 82.1824 102.8040 108.3121 144.3956 170.9712 226.4057 272.5434 319.8280 339.8536 358.1873 367.8509 429.8163 442.8429 506.3707 581.1446 627.3544 711.6613 736.6668 813.7302 845.4583 872.7667 943.3132 953.0118 1018.0427 1047.1873 1051.2252 1080.4361 1104.1019 1136.5257 1196.0944 1225.2319 1243.1493 1269.1737 1311.5772 1321.7759 1347.2363 1364.0569 1439.6074 1465.3158 1466.9574 1482.7008 1499.0934 1538.4799 1635.8409 1677.4254 1720.0589 1743.2833 2270.7763 3076.8925 3081.5821 3091.8799 3138.8913 3147.6378 3171.9939 3176.7152 3203.7790 3262.7255 3281.8319 3860.7187 3968.2569 5.2399 3.0907 3.2427 3.3456 2.0805 1.2886 2.7655 3.9903 3.4939 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