Gaussian 09 GINC-KIMIK2146 EGARCIAP opt freq EM64L-G09RevD.01 10-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) 175.06490959999996 1 1 AuxInfo=1/0/N:1;6;12;15;16;20;21;22;23;2;3;9;4;5;7;8;10;11;13;14;17;18;19/rA:23nC0N0O0H0H0C0H0H0O0H0H0C0H0H0C0C0H0H0H0C0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.068,-.0556,.3057;.9048,-.8873,.2582;.5176,-2.1321,-.4329;1.3118,-2.8023,-.2387;-.368,-2.4611,-.1136;.2778,1.2522,.9579;-.4719,1.463,1.7289;1.2571,1.1877,1.4362;2.3818,-3.6642,.0654;3.0399,-3.3733,.7077;2.8332,-4.1686,-.6212;-1.4676,-.3148,-.2027;-2.0814,.5688,-.0077;-1.4367,-.4591,-1.2894;-2.0864,-1.5183,.4793;-2.5425,-2.5968,-.1658;-2.1663,-1.466,1.5639;-2.9996,-3.4185,.3756;-2.5176,-2.6702,-1.2516;.277,2.4033,-.053;.4832,3.5753,.6447;1.2761,2.2631,-.95;-.9005,2.5129,-.7042; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24627.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 19 19 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 18.9984033 18.9984033 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 1.2807 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 1.3794 1.35 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 23 114.0013 125.4107 120.5758 111.4664 104.5746 111.1887 113.5277 108.3944 110.2045 111.5662 108.4704 108.6241 109.5083 118.554 121.4998 108.2102 108.7345 109.2536 111.2796 107.3928 109.4067 110.6735 124.2469 116.1167 119.6285 120.926 121.8639 117.1442 107.7274 111.1009 112.3193 108.2814 107.782 109.4788 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -2 177.8604 estimate D2E/DX2|estimate D2E/DX2 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 3.2095 -128.725 -10.1604 111.7156 50.0716 168.6362 -69.4878 178.8627 -64.2135 58.2905 0.2116 117.1354 -120.3606 -168.7497 -45.8505 8.5163 -129.9972 -112.1568 109.3297 174.6906 -66.8624 56.1476 55.2671 173.7142 -63.2758 -63.0322 55.4149 178.4249 -122.3648 58.6661 117.4595 -61.5096 -0.6834 -179.6524 -178.4045 -1.4428 0.5305 177.4923 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 283 RedAO= T EigKep= 3.00D-05 NBF= 283 NBsUse= 283 1.00D-06 EigRej= -1.00D+00 NBFU= 283 Berny optimization. local minimum Step number 16 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00152 0.00318 0.00557 0.00721 0.00767 0.01245 0.01490 0.01522 0.01805 0.02441 0.02937 0.03133 0.03372 0.04271 0.04453 0.05091 0.05303 0.05618 0.06579 0.08541 0.08973 0.09676 0.10114 0.11418 0.12652 0.13321 0.15024 0.15679 0.15982 0.16001 0.16008 0.16107 0.16981 0.20949 0.22383 0.22661 0.23769 0.24221 0.25033 0.26180 0.28490 0.30985 0.31272 0.31918 0.32516 0.34059 0.34137 0.34367 0.34536 0.34963 0.35003 0.35059 0.35403 0.38316 0.42667 0.46512 0.54520 0.54584 0.54608 0.56148 0.57828 0.64326 0.86657 -3.71794287e-08 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 2.41893 2.84705 2.85489 2.76194 2.01045 1.88962 2.62850 2.06652 2.06243 2.88430 1.82294 1.82273 2.06336 2.07220 2.86402 2.52693 2.05765 2.05038 2.05714 2.51878 2.53459 2.54722 1.97116 2.19153 2.12025 1.94738 1.84370 1.94929 2.00413 1.92039 1.92369 1.95327 1.90334 1.88351 1.87829 2.07501 2.10159 1.88845 1.90301 1.89735 1.94323 1.86742 1.91400 1.93697 2.16921 2.02756 2.08616 2.11201 2.12594 2.04410 1.92319 1.93825 1.94690 1.89426 1.88567 1.87360 3.12558 3.14686 -3.09574 0.06950 -2.27024 -0.17058 1.91900 0.84880 2.94846 -1.24514 3.09652 -1.15659 0.98245 -0.01953 2.01054 -2.13361 -2.97891 -0.78870 0.19187 -2.20275 -1.96169 1.92687 -3.10376 -1.00422 1.08505 1.06403 -3.11962 -1.03035 -0.98773 1.11180 -3.08211 -2.12554 1.04084 2.05000 -1.06681 -0.00948 -3.12629 -3.10670 -0.01769 0.00934 3.09834 0.00003 -0.00001 0.00000 0.00008 0.00004 -0.00004 -0.00002 0.00000 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 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 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00021 -0.00003 -0.00044 0.00000 0.00000 0.00009 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00012 0.00004 0.00003 0.00004 -0.00001 -0.00004 0.00003 0.00003 0.00005 0.00003 -0.00001 0.00004 -0.00007 0.00000 -0.00004 0.00008 0.00001 -0.00025 0.00002 0.00000 0.00000 0.00003 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00003 -0.00001 0.00000 0.00004 -0.00005 0.00006 0.00006 0.00007 -0.00009 -0.00007 0.00001 -0.00009 -0.00007 0.00000 0.00004 0.00004 0.00003 0.00004 0.00004 0.00004 -0.00013 -0.00004 0.00060 0.00095 0.00048 0.00084 -0.00002 -0.00003 0.00001 0.00006 0.00005 0.00009 0.00004 0.00003 0.00007 0.00009 0.00010 0.00008 0.00009 0.00010 0.00011 0.00001 0.00003 0.00000 0.00002 0.00001 -0.00002 -0.00001 0.00021 0.00015 -0.00011 -0.00028 0.00000 -0.00002 0.00010 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00006 -0.00005 0.00001 -0.00008 0.00007 0.00000 -0.00008 -0.00012 -0.00027 -0.00019 0.00006 0.00001 -0.00010 0.00005 -0.00004 0.00002 -0.00014 -0.00010 0.00002 -0.00007 0.00007 -0.00004 0.00000 0.00005 -0.00001 -0.00002 0.00000 0.00003 0.00002 0.00000 -0.00002 -0.00002 0.00005 -0.00005 0.00000 0.00000 0.00002 0.00004 -0.00004 -0.00033 -0.00019 -0.00023 -0.00012 -0.00016 -0.00036 -0.00026 -0.00029 0.00046 0.00047 0.00047 0.00062 0.00062 0.00063 0.00034 -0.00014 -0.00020 0.00010 0.00036 0.00066 0.00018 0.00020 0.00023 0.00019 0.00021 0.00024 0.00014 0.00016 0.00019 -0.00032 -0.00044 -0.00024 -0.00037 -0.00027 -0.00039 -0.00018 -0.00022 -0.00005 -0.00009 0.00003 -0.00004 -0.00002 0.00022 0.00037 -0.00013 -0.00072 0.00000 -0.00001 0.00019 0.00001 0.00002 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00005 -0.00002 0.00004 -0.00004 0.00007 -0.00003 -0.00006 -0.00008 -0.00022 -0.00017 0.00006 0.00005 -0.00018 0.00005 -0.00007 0.00010 -0.00014 -0.00035 0.00004 -0.00007 0.00007 -0.00001 0.00000 0.00004 -0.00004 -0.00003 0.00000 0.00003 0.00003 0.00000 -0.00003 -0.00003 0.00007 -0.00008 -0.00001 0.00000 0.00006 -0.00001 0.00002 -0.00027 -0.00012 -0.00032 -0.00019 -0.00015 -0.00046 -0.00033 -0.00029 0.00050 0.00051 0.00051 0.00066 0.00067 0.00066 0.00022 -0.00018 0.00040 0.00106 0.00084 0.00150 0.00016 0.00017 0.00024 0.00025 0.00026 0.00033 0.00018 0.00019 0.00026 -0.00022 -0.00034 -0.00016 -0.00027 -0.00017 -0.00028 -0.00016 -0.00018 -0.00004 -0.00006 2.41896 2.84702 2.85487 2.76215 2.01081 1.88949 2.62778 2.06652 2.06242 2.88449 1.82295 1.82274 2.06336 2.07220 2.86404 2.52692 2.05763 2.05038 2.05715 2.51883 2.53457 2.54726 1.97112 2.19160 2.12022 1.94733 1.84361 1.94908 2.00397 1.92045 1.92374 1.95309 1.90339 1.88343 1.87839 2.07487 2.10124 1.88849 1.90294 1.89742 1.94322 1.86743 1.91404 1.93693 2.16917 2.02756 2.08619 2.11204 2.12594 2.04407 1.92315 1.93832 1.94682 1.89425 1.88567 1.87366 3.12557 3.14688 -3.09600 0.06938 -2.27056 -0.17077 1.91885 0.84834 2.94813 -1.24543 3.09703 -1.15608 0.98295 -0.01887 2.01120 -2.13295 -2.97869 -0.78888 0.19227 -2.20170 -1.96085 1.92837 -3.10359 -1.00405 1.08529 1.06429 -3.11935 -1.03002 -0.98756 1.11199 -3.08186 -2.12576 1.04050 2.04984 -1.06708 -0.00964 -3.12657 -3.10686 -0.01788 0.00929 3.09827 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000013 0.001736 0.000438 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.272181e-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 1.28 1.5066 1.5107 1.4616 1.0639 0.9999 1.3909 1.0936 1.0914 1.5263 0.9647 0.9645 1.0919 1.0966 1.5156 1.3372 1.0889 1.085 1.0886 1.3329 1.3412 1.3479 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 112.939 125.5656 121.4814 111.5768 105.6361 111.6864 114.8284 110.0303 110.2192 111.9139 109.0531 107.917 107.6179 118.8892 120.4123 108.2002 109.0347 108.7099 111.3388 106.9954 109.664 110.9801 124.2864 116.1705 119.5281 121.0094 121.8076 117.1182 110.1904 111.0538 111.5492 108.5329 108.0407 107.3494 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -1 179.0824 -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 -177.3726 3.9823 -130.0752 -9.7734 109.9509 48.6325 168.9342 -71.3414 177.4177 -66.2677 56.29 -1.1192 115.1954 -122.2469 -170.6788 -45.1892 10.9933 -126.2084 -112.3967 110.4016 -177.8321 -57.5377 62.1687 60.9647 -178.7409 -59.0345 -56.593 63.7014 -176.5922 -121.7844 59.6356 117.4565 -61.1236 -0.5431 -179.1231 -178.0005 -1.0138 0.5349 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0133731187 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 175.06490959999996 AuxInfo=1/0/N:1;6;12;15;16;20;21;22;23;2;3;9;4;5;7;8;10;11;13;14;17;18;19/rA:23nC0N0O0H0H0C0H0H0O0H0H0C0H0H0C0C0H0H0H0C0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.068,-.0556,.3057;.9048,-.8873,.2582;.5176,-2.1321,-.4329;1.3118,-2.8023,-.2387;-.368,-2.4611,-.1136;.2778,1.2522,.9579;-.4719,1.463,1.7289;1.2571,1.1877,1.4362;2.3818,-3.6642,.0654;3.0399,-3.3733,.7076;2.8332,-4.1686,-.6212;-1.4676,-.3148,-.2027;-2.0814,.5688,-.0077;-1.4367,-.4591,-1.2894;-2.0864,-1.5183,.4794;-2.5425,-2.5968,-.1658;-2.1663,-1.466,1.5639;-2.9996,-3.4185,.3756;-2.5176,-2.6702,-1.2516;.277,2.4033,-.053;.4832,3.5753,.6447;1.2761,2.2631,-.95;-.9005,2.5129,-.7042; 0.000000 1.280739 0.000000 2.280462 1.475501 0.000000 3.121688 2.019879 1.057224 0.000000 2.460198 2.057938 0.997192 1.718667 0.000000 1.501724 2.336689 3.666801 4.352027 3.918410 0.000000 2.120085 3.095523 4.310155 5.024558 4.336416 1.095882 0.000000 2.140031 2.411958 3.880948 4.327651 4.284500 1.091799 1.775136 0.000000 4.368268 3.151224 2.463957 1.407213 3.006813 5.421678 6.099138 5.165770 0.000000 4.563793 3.307757 3.033772 2.051342 3.622234 5.393252 6.063489 4.950944 0.964498 0.000000 5.117912 3.906278 3.089476 2.080295 3.663444 6.197451 6.939854 5.950340 0.964146 1.562382 0.000000 1.511505 2.483611 2.701201 3.730173 2.413241 2.617075 2.807725 3.516810 5.109647 5.522783 5.789966 0.000000 2.131152 3.332866 3.772308 4.788699 3.482434 2.639172 2.530977 3.689674 6.151746 6.502296 6.853644 1.093405 0.000000 2.140187 2.839113 2.711382 3.761491 2.555894 3.304288 3.706131 4.171024 5.166150 5.702697 5.695490 1.096629 1.764930 0.000000 2.498771 3.065013 2.826604 3.703006 2.047804 3.673444 3.613335 4.406516 4.974065 5.456428 5.695435 1.515451 2.143192 2.161625 0.000000 3.578167 3.871130 3.106632 3.860457 2.179336 4.902175 4.935477 5.596944 5.043947 5.703433 5.619262 2.522737 3.202906 2.656170 1.336898 0.000000 2.824096 3.386964 3.410881 4.139138 2.652971 3.705355 3.387841 4.333441 5.269067 5.610357 6.088836 2.221359 2.572463 3.112472 1.088708 2.100403 0.000000 4.461920 4.654571 3.831313 4.398339 2.842766 5.735495 5.661254 6.360968 5.395942 6.048837 5.964744 3.509192 4.109580 3.738066 2.110792 1.084993 2.432803 0.000000 3.906664 4.143762 3.189373 3.963330 2.441212 5.299172 5.491025 6.029612 5.169816 5.934597 5.592331 2.783942 3.496924 2.461471 2.123402 1.088579 3.082214 1.854702 0.000000 2.508728 3.364370 4.557661 5.310738 4.907377 1.532046 2.149532 2.157859 6.423345 6.448395 7.074368 3.233293 2.988211 3.557873 4.609578 5.741357 4.853454 6.694276 5.914945 0.000000 3.688031 4.499059 5.808326 6.491585 6.143086 2.353082 2.559189 2.631739 7.506712 7.404296 8.190981 4.433551 4.005175 4.868520 5.707418 6.921401 5.768832 7.817611 7.183744 1.379436 0.000000 2.959666 3.394485 4.490078 5.115249 5.071585 2.378836 3.297359 2.617437 6.114482 6.134157 6.625629 3.838250 3.877057 3.858078 5.258223 6.230212 5.663622 7.233248 6.230636 1.350000 2.212160 0.000000 2.882702 3.968173 4.864221 5.776032 5.037183 2.395952 2.684457 3.315586 7.037236 7.222720 7.654369 2.927297 2.378915 3.076131 4.365545 5.393992 4.751693 6.383880 5.457011 1.350000 2.205172 2.204644 0.000000 1.1796749 0.4647896 0.3652344 -14.71244 -10.69535 -10.55404 -10.49015 -10.48852 -10.48601 -10.46881 -1.54246 -1.46528 -1.44595 -1.42503 -1.33656 -1.20125 -1.07956 -1.04763 -0.98054 -0.91863 -0.90688 -0.86335 -0.84161 -0.83218 -0.81727 -0.80773 -0.78544 -0.76642 -0.75005 -0.72507 -0.70068 -0.69621 -0.68870 -0.68597 -0.67628 -0.67167 -0.64066 -0.63545 -0.62647 -0.62490 -0.62381 -0.61170 -0.60232 -0.59201 -0.56309 -0.51986 -0.13179 -0.10405 -0.08179 -0.05690 -0.04598 -0.02944 -0.02662 -0.01619 -0.00297 -0.00015 0.00511 0.00935 0.01546 0.02038 0.02931 0.03147 0.03806 0.04501 0.05273 0.05892 0.06408 0.07515 0.07778 0.08746 0.09231 0.09763 0.10155 0.10390 0.10697 0.11792 0.12120 0.13264 0.13862 0.14013 0.14581 0.15010 0.15374 0.15566 0.16079 0.17012 0.18071 0.18551 0.19035 0.19527 0.20427 0.20922 0.22035 0.22536 0.23021 0.23563 0.25153 0.26860 0.27524 0.28419 0.29658 0.30076 0.30927 0.31913 0.32818 0.33651 0.33795 0.34851 0.35172 0.35664 0.36117 0.37996 0.39107 0.41715 0.41888 0.43981 0.44564 0.55414 0.57330 0.60013 0.60792 0.63694 0.65315 0.67753 0.68221 0.68895 0.71063 0.74286 0.75509 0.76732 0.78256 0.79339 0.84432 0.84951 0.86223 0.87215 0.88377 0.88847 0.90161 0.92778 0.94673 0.94947 0.96273 0.97986 1.01689 1.02005 1.02132 1.03790 1.04968 1.06254 1.07604 1.09137 1.09693 1.11526 1.13407 1.14792 1.17252 1.19796 1.23704 1.26070 1.28903 1.31660 1.34127 1.34901 1.36307 1.39716 1.40638 1.42386 1.44552 1.46203 1.47711 1.49694 1.51726 1.56640 1.58326 1.59147 1.59846 1.61111 1.61496 1.63005 1.64026 1.64236 1.65373 1.65868 1.67546 1.69499 1.70345 1.72682 1.75979 1.77400 1.79006 1.79490 1.81040 1.82017 1.82950 1.84318 1.86317 1.89612 1.91420 1.94118 1.95701 1.96108 1.97400 1.98313 2.00165 2.00645 2.03601 2.04645 2.04829 2.08068 2.09128 2.09760 2.10522 2.14480 2.15400 2.16814 2.19079 2.22007 2.23961 2.24837 2.28155 2.29277 2.31582 2.33221 2.34955 2.35661 2.37914 2.41313 2.45354 2.45977 2.47131 2.49188 2.49439 2.50041 2.53523 2.56580 2.59244 2.61959 2.63558 2.65142 2.66699 2.68726 2.70888 2.74579 2.74960 2.77639 2.78894 2.82113 2.84734 2.86121 2.90444 2.94369 2.95252 3.02304 3.05739 3.15113 3.16102 3.19575 3.22927 3.24041 3.28906 3.34087 3.38381 3.40550 3.42154 3.44874 3.47253 3.60805 3.63854 4.11754 4.19600 4.27858 4.36165 4.42248 4.49217 4.57199 4.65331 4.67166 5.67496 5.80825 6.32594 1.4799 -10.8152 1.3728 11.0020 -42.7420 -34.1922 -62.6464 -14.7290 0.3014 5.2556 3.7849 12.3347 -16.1196 -14.7290 0.3014 5.2556 69.7267 -125.7283 -4.1147 67.3948 -83.8253 2.0062 6.7232 -0.1016 -16.9052 4.3700 -692.0011 -1711.3951 -191.5531 -238.9879 8.8168 -301.6572 61.0860 -0.5036 1.4975 -162.9502 -155.7463 -355.1036 6.8142 -33.6801 -24.7009 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 175.06490959999996 AuxInfo=1/0/N:1;6;12;15;16;20;21;22;23;2;3;9;4;5;7;8;10;11;13;14;17;18;19/rA:23nC0N0O0H0H0C0H0H0O0H0H0C0H0H0C0C0H0H0H0C0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.1032,-.0486,.332;.8743,-.8747,.311;.5147,-2.1156,-.3724;1.3214,-2.7857,-.1933;-.3817,-2.4507,-.0826;.2532,1.2668,.9743;-.4955,1.5317,1.7259;1.2313,1.1995,1.4539;2.389,-3.644,.0481;3.0511,-3.3916,.7027;2.8404,-4.0799,-.6844;-1.4953,-.321,-.188;-2.1246,.5499,.0058;-1.4462,-.4451,-1.2764;-2.1005,-1.5444,.4708;-2.527,-2.624,-.1928;-2.2031,-1.5051,1.5541;-2.9819,-3.4585,.3307;-2.479,-2.6862,-1.2786;.316,2.4004,-.0458;.679,3.536,.5501;1.2003,2.1267,-1.0165;-.879,2.6021,-.636; 0.000000 1.280044 0.000000 2.269507 1.461554 0.000000 3.130094 2.026368 1.063882 0.000000 2.453475 2.053323 0.999945 1.739293 0.000000 1.506595 2.326288 3.649999 4.350508 3.916592 0.000000 2.143435 3.109543 4.327409 5.062092 4.375269 1.093554 0.000000 2.144185 2.395033 3.852144 4.313186 4.276278 1.091390 1.779385 0.000000 4.383965 3.167428 2.454741 1.390943 3.019584 5.434636 6.158221 5.174612 0.000000 4.611222 3.350647 3.035984 2.040039 3.645016 5.440817 6.153433 4.995471 0.964656 0.000000 5.094072 3.889679 3.060142 2.055088 3.660394 6.166966 6.959028 5.918947 0.964546 1.562736 0.000000 1.510743 2.484031 2.700866 3.742791 2.405554 2.632377 2.845223 3.527345 5.117197 5.558018 5.759649 0.000000 2.133197 3.334095 3.770193 4.800141 3.471216 2.665724 2.564493 3.712289 6.161481 6.542910 6.823715 1.091883 0.000000 2.132510 2.844106 2.730007 3.782991 2.565304 3.299140 3.718298 4.162744 5.166807 5.729242 5.651250 1.096559 1.759145 0.000000 2.499125 3.053410 2.806562 3.700211 2.020380 3.700815 3.689604 4.426735 4.974216 5.477696 5.672390 1.515574 2.145434 2.165521 0.000000 3.575332 3.857829 3.089170 3.851837 2.155129 4.922439 5.007848 5.608574 5.026496 5.701464 5.583048 2.523558 3.205522 2.662719 1.337191 0.000000 2.832781 3.378364 3.386902 4.137163 2.624990 3.748767 3.488167 4.372645 5.284967 5.647222 6.089177 2.222217 2.574216 3.115885 1.088861 2.099737 0.000000 4.462491 4.641798 3.811033 4.386999 2.819104 5.762650 5.747182 6.380370 5.381525 6.044840 5.942719 3.510350 4.111878 3.744528 2.111931 1.085014 2.432892 0.000000 3.898092 4.129517 3.179519 3.953628 2.425850 5.307223 5.545431 6.027575 5.135690 5.916550 5.530991 2.784070 3.499665 2.467618 2.123105 1.088593 3.081481 1.854476 0.000000 2.513138 3.341431 4.532139 5.284701 4.901127 1.526305 2.133641 2.128169 6.390695 6.448899 6.983849 3.272144 3.063242 3.566012 4.654816 5.774855 4.915134 6.733772 5.933368 0.000000 3.675409 4.421491 5.728759 6.397601 6.112758 2.347440 2.603708 2.565343 7.397896 7.324071 8.012326 4.488749 4.131962 4.868459 5.791525 6.984003 5.892967 7.897621 7.213368 1.332880 0.000000 2.872173 3.298027 4.345374 4.982395 4.932314 2.366305 3.278817 2.638845 5.987323 6.069031 6.428241 3.734141 3.819206 3.699418 5.155976 6.094327 5.601899 7.106312 6.063838 1.341245 2.170705 0.000000 2.926539 4.007334 4.926314 5.836608 5.107265 2.378625 2.621335 3.284518 7.082484 7.291232 7.647539 3.020761 2.484920 3.165020 4.462073 5.497690 4.839292 6.487425 5.562264 1.347931 2.169400 2.166583 0.000000 1.1819378 0.4688636 0.3672714 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= 281 281 281 281 281 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= 283 RedAO= T EigKep= 2.99D-05 NBF= 283 NBsUse= 283 1.00D-06 EigRej= -1.00D+00 NBFU= 283 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= 281 281 281 281 281 MxSgAt= 23 MxSgA2= 23. 1 5.82223436e-01 -4.25504181e+00 5.40082188e-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 9 9 9 -0.001367479 -0.004987775 -0.004822098 -0.001014351 -0.000827386 -0.000014280 0.001020976 0.004033047 0.001907763 0.001334393 -0.000797791 0.000079504 -0.001422725 0.000045633 0.000112228 -0.002326036 -0.001890336 -0.001007880 0.000711392 0.002146774 -0.001653660 0.000433896 0.002891366 -0.002095915 -0.000575176 0.000393669 0.000127832 0.000120959 -0.000087011 -0.000101069 0.000023594 -0.000006690 -0.000196884 -0.002104417 -0.000242123 0.001103480 0.000388177 -0.001268913 -0.000941264 0.000449650 0.000797180 0.000256452 0.001315458 -0.000434136 0.000087641 0.000036393 -0.000163297 0.000227693 -0.000257750 -0.000157077 0.000108301 -0.000235209 0.000019575 -0.000155908 0.000109613 -0.000034716 -0.000010470 0.010404189 0.020834587 0.018108390 -0.004263145 -0.023028351 -0.018693623 -0.014462331 0.002542081 0.006132117 0.011679928 0.000221691 0.001441651 0.023028351 0.005748207 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -739.490897276907 -739.490899744067 -0.000002467160 -739.490899867346 -0.000000123279 -739.490899903102 -0.000000035756 -739.490899906374 -0.000000003272 -739.490899906664 -0.000000000291 -739.490899906703 -0.000000000039 -739.490899906719 -0.000000000016 -739.490899907 8 7.334008685719e+02 -3.282070951672e+03 1.029960141671e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=1626671749. IVT= 263957 IEndB= 263957 NGot= 2952790016 MDV= 1337571278 LenX= 1337571278 LenY= 1337490748 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= 40186 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) PT11646.200S 2024-12-10T18:13:45.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 C N O H H C H H O H H C H H C C H H H C F F F 0.015536 -0.246224 -0.223154 0.567820 0.358523 -0.472255 0.236337 0.243276 -0.763423 0.425170 0.431380 -0.358853 0.231287 0.238012 -0.103280 -0.295257 0.203677 0.210337 0.193515 0.933265 -0.289953 -0.257977 -0.277758 1.00000 -14.70904 -10.68808 -10.55156 -10.48772 -10.48601 -10.48573 -10.46916 -1.55061 -1.46017 -1.45906 -1.42519 -1.33923 -1.19792 -1.07912 -1.04499 -0.98038 -0.91768 -0.90670 -0.86499 -0.84375 -0.83223 -0.81668 -0.81374 -0.78659 -0.76493 -0.74863 -0.72470 -0.70078 -0.69630 -0.68837 -0.68701 -0.67696 -0.66956 -0.64175 -0.63269 -0.62750 -0.62464 -0.62239 -0.61044 -0.60118 -0.59020 -0.55973 -0.51982 -0.12934 -0.10199 -0.07974 -0.05252 -0.04539 -0.02757 -0.02514 -0.01539 -0.00189 0.00066 0.00623 0.01053 0.01650 0.02181 0.03003 0.03255 0.03803 0.04589 0.05224 0.06047 0.06582 0.07563 0.07880 0.08825 0.09404 0.09969 0.10347 0.10956 0.11045 0.12084 0.12360 0.13175 0.13998 0.14512 0.14788 0.15136 0.15545 0.16191 0.17034 0.17776 0.18399 0.18913 0.19284 0.19784 0.20594 0.20976 0.22320 0.22569 0.23198 0.23707 0.25239 0.26935 0.27509 0.28822 0.29898 0.30309 0.31115 0.32192 0.32941 0.33622 0.34208 0.34822 0.35122 0.35585 0.36167 0.37763 0.38774 0.41613 0.42829 0.44262 0.45324 0.54990 0.57560 0.60147 0.60749 0.64173 0.65599 0.68094 0.68801 0.69208 0.71051 0.74387 0.76473 0.76819 0.78335 0.78829 0.84626 0.85118 0.86099 0.87212 0.88432 0.88939 0.90295 0.93123 0.94550 0.95041 0.96178 0.98038 1.01367 1.01828 1.02683 1.03596 1.05369 1.06381 1.07484 1.09284 1.09544 1.11298 1.13502 1.14344 1.17587 1.19815 1.24596 1.26599 1.28547 1.31548 1.33990 1.35416 1.36073 1.39939 1.40996 1.42120 1.44434 1.45959 1.47717 1.50037 1.51175 1.57122 1.57837 1.59742 1.60104 1.60719 1.61944 1.63080 1.63640 1.64632 1.65160 1.65944 1.67322 1.69874 1.70777 1.73176 1.76239 1.78480 1.78985 1.80017 1.81717 1.82723 1.84025 1.84972 1.86287 1.89505 1.91814 1.94508 1.95780 1.97511 1.98809 2.01942 2.02650 2.02906 2.04143 2.05079 2.05663 2.08182 2.09251 2.10397 2.12511 2.14674 2.16293 2.17076 2.19107 2.23092 2.24596 2.26337 2.28851 2.30443 2.32233 2.33575 2.35863 2.36801 2.37900 2.40654 2.44931 2.45622 2.46809 2.48658 2.49631 2.49977 2.53287 2.56383 2.58761 2.62180 2.64379 2.65641 2.66398 2.69667 2.72933 2.75444 2.76366 2.78941 2.80492 2.83355 2.85643 2.86851 2.90899 2.94347 2.95095 3.02618 3.06393 3.16478 3.18495 3.20311 3.22706 3.23944 3.29200 3.35262 3.38306 3.40303 3.42326 3.45033 3.48143 3.60686 3.63681 4.12088 4.20410 4.28937 4.36562 4.42537 4.49498 4.57849 4.65450 4.68201 5.70859 5.84101 6.40280 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 F F F 0.019729 -0.250751 -0.221263 0.573052 0.355665 -0.472973 0.232789 0.239625 -0.760377 0.427230 0.430937 -0.355205 0.232262 0.238548 -0.113045 -0.291247 0.205331 0.210793 0.194029 0.932652 -0.271967 -0.267020 -0.288795 1.00000 5.95267602e-01 -4.20169379e+00 5.86446642e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5130 -10.6796 1.4906 10.8888 -42.1909 -33.5255 -62.4604 -14.5839 0.0049 5.9817 3.8680 12.5334 -16.4015 -14.5839 0.0049 5.9817 70.2507 -115.1605 -4.9863 65.9462 -84.1631 1.1316 6.8742 -0.2898 -14.3845 4.6210 -688.4489 -1710.3554 -190.4675 -250.9791 5.1282 -291.2761 67.8867 -1.6619 6.5609 -163.4712 -154.2381 -346.8420 9.6491 -34.1789 -30.5261 0 -739.4908999 9.915E-9 2.407E-5 2.8757902,9.3183017,-12.1940919,-10.842762,0.0036223,4.4472337 C01 [X(C6H11F3N1O2)] 0.5807768 -4.1907189 0.5860214 -0.000021460 0.000019271 -0.000016345 0.000038995 0.000059967 0.000042398 -0.000076867 -0.000055603 -0.000054425 0.000041313 -0.000039886 0.000032836 0.000043688 0.000014424 0.000001460 -0.000003275 -0.000044058 0.000061747 -0.000013536 0.000009081 -0.000005348 -0.000013826 -0.000001541 0.000010983 -0.000015519 -0.000005392 0.000011017 -0.000012172 0.000006871 0.000026948 0.000000167 -0.000001895 0.000016169 0.000007864 0.000010942 -0.000016604 0.000006496 0.000004340 -0.000015776 0.000006952 -0.000003655 -0.000009156 -0.000016124 -0.000001804 -0.000005240 -0.000000591 0.000010721 -0.000014696 -0.000008058 0.000001793 -0.000019048 -0.000000461 -0.000000556 -0.000024560 0.000006121 0.000002686 -0.000021049 0.000037309 0.000006803 -0.000015184 0.000004949 0.000010809 0.000013871 0.000003300 0.000000003 0.000011224 -0.000015265 -0.000003319 -0.000011223 175.06490959999996 AuxInfo=1/0/N:1;6;12;15;16;20;21;22;23;2;3;9;4;5;7;8;10;11;13;14;17;18;19/rA:23nC0N0O0H0H0C0H0H0O0H0H0C0H0H0C0C0H0H0H0C0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.1033,-.0486,.332;.8743,-.8747,.311;.5147,-2.1156,-.3724;1.3214,-2.7857,-.1933;-.3817,-2.4507,-.0826;.2532,1.2668,.9743;-.4955,1.5317,1.7259;1.2313,1.1995,1.4539;2.389,-3.644,.0481;3.0511,-3.3916,.7027;2.8404,-4.0799,-.6844;-1.4953,-.321,-.188;-2.1246,.5499,.0058;-1.4462,-.4451,-1.2764;-2.1005,-1.5444,.4708;-2.527,-2.624,-.1928;-2.2031,-1.5051,1.5541;-2.9819,-3.4585,.3307;-2.479,-2.6862,-1.2786;.316,2.4004,-.0458;.679,3.536,.5501;1.2003,2.1267,-1.0165;-.879,2.6021,-.636; Gaussian 09 GINC-KIMIK2146 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 0 175.06490959999996 AuxInfo=1/0/N:1;6;12;15;16;20;21;22;23;2;3;9;4;5;7;8;10;11;13;14;17;18;19/rA:23nC0N0O0H0H0C0H0H0O0H0H0C0H0H0C0C0H0H0H0C0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.1032,-.0486,.332;.8743,-.8747,.311;.5147,-2.1156,-.3724;1.3214,-2.7857,-.1933;-.3817,-2.4507,-.0826;.2532,1.2668,.9743;-.4955,1.5317,1.7259;1.2313,1.1995,1.4539;2.389,-3.644,.0481;3.0511,-3.3916,.7027;2.8404,-4.0799,-.6844;-1.4953,-.321,-.188;-2.1246,.5499,.0058;-1.4462,-.4451,-1.2764;-2.1005,-1.5444,.4708;-2.527,-2.624,-.1928;-2.2031,-1.5051,1.5541;-2.9819,-3.4585,.3307;-2.479,-2.6862,-1.2786;.316,2.4004,-.0458;.679,3.536,.5501;1.2003,2.1267,-1.0165;-.879,2.6021,-.636; 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 19 19 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 18.9984033 18.9984033 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 -6.7500000 -6.7500000 -6.7500000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "/scratch/Gau-24628.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 1.28 1.5066 1.5107 1.4616 1.0639 0.9999 1.3909 1.0936 1.0914 1.5263 0.9647 0.9645 1.0919 1.0966 1.5156 1.3372 1.0889 1.085 1.0886 1.3329 1.3412 1.3479 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 23 112.939 125.5656 121.4814 111.5768 105.6361 111.6864 114.8284 110.0303 110.2192 111.9139 109.0531 107.917 107.6179 118.8892 120.4123 108.2002 109.0347 108.7099 111.3388 106.9954 109.664 110.9801 124.2864 116.1705 119.5281 121.0094 121.8076 117.1182 110.1904 111.0538 111.5492 108.5329 108.0407 107.3494 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -2 179.0824 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.3019 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 -177.3726 3.9823 -130.0752 -9.7734 109.9509 48.6325 168.9342 -71.3414 177.4177 -66.2677 56.29 -1.1192 115.1954 -122.2469 -170.6788 -45.1892 10.9933 -126.2084 -112.3967 110.4016 -177.8321 -57.5377 62.1687 60.9647 -178.7409 -59.0345 -56.593 63.7014 -176.5922 -121.7844 59.6356 117.4565 -61.1236 -0.5431 -179.1231 -178.0005 -1.0138 0.5349 177.5216 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00047 0.00202 0.00275 0.00430 0.00561 0.00665 0.01414 0.01809 0.02051 0.02240 0.02677 0.03173 0.03306 0.03441 0.04166 0.04428 0.04777 0.04826 0.04916 0.05443 0.07731 0.08095 0.09174 0.09579 0.10248 0.10332 0.10497 0.10966 0.11625 0.11907 0.13310 0.14274 0.15256 0.16512 0.17899 0.19368 0.20071 0.21150 0.23840 0.24106 0.24678 0.27137 0.30293 0.31621 0.32557 0.34249 0.34901 0.35125 0.35418 0.35436 0.36129 0.36327 0.37131 0.37570 0.39051 0.40176 0.41586 0.54149 0.54707 0.55407 0.59151 0.64186 0.87617 Angle between quadratic step and forces= 72.39 degrees. 1 2 3 0.00147304 0.00000140 0.00000000 0.00000085 0.00000010 0.00000010 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 2.41893 2.84705 2.85489 2.76194 2.01045 1.88962 2.62850 2.06652 2.06243 2.88430 1.82294 1.82273 2.06336 2.07220 2.86402 2.52693 2.05765 2.05038 2.05714 2.51878 2.53459 2.54722 1.97116 2.19153 2.12025 1.94738 1.84370 1.94929 2.00413 1.92039 1.92369 1.95327 1.90334 1.88351 1.87829 2.07501 2.10159 1.88845 1.90301 1.89735 1.94323 1.86742 1.91400 1.93697 2.16921 2.02756 2.08616 2.11201 2.12594 2.04410 1.92319 1.93825 1.94690 1.89426 1.88567 1.87360 3.12558 3.14686 -3.09574 0.06950 -2.27024 -0.17058 1.91900 0.84880 2.94846 -1.24514 3.09652 -1.15659 0.98245 -0.01953 2.01054 -2.13361 -2.97891 -0.78870 0.19187 -2.20275 -1.96169 1.92687 -3.10376 -1.00422 1.08505 1.06403 -3.11962 -1.03035 -0.98773 1.11180 -3.08211 -2.12554 1.04084 2.05000 -1.06681 -0.00948 -3.12629 -3.10670 -0.01769 0.00934 3.09834 0.00003 -0.00001 0.00000 0.00008 0.00004 -0.00004 -0.00002 0.00000 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 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 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00007 0.00003 0.00001 -0.00004 0.00005 0.00005 -0.00013 0.00003 0.00001 -0.00001 -0.00040 0.00001 -0.00048 -0.00011 -0.00005 0.00013 0.00017 -0.00041 -0.00023 -0.00018 0.00166 0.00184 0.00161 0.00206 0.00224 0.00201 -0.00053 -0.00160 -0.00206 -0.00068 -0.00076 0.00062 0.00026 0.00036 0.00030 0.00040 0.00050 0.00044 0.00031 0.00041 0.00035 0.00005 -0.00022 0.00012 -0.00014 -0.00010 -0.00036 -0.00027 -0.00030 0.00001 -0.00003 0.00002 -0.00001 -0.00003 0.00057 0.00058 -0.00026 -0.00111 0.00001 -0.00002 0.00014 0.00003 0.00002 -0.00002 -0.00002 0.00003 -0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00004 0.00008 -0.00001 -0.00003 0.00003 -0.00019 -0.00041 -0.00053 -0.00037 0.00003 0.00010 -0.00019 0.00008 -0.00009 0.00008 -0.00078 -0.00020 0.00008 0.00000 0.00011 -0.00034 0.00010 0.00022 -0.00006 -0.00006 0.00000 0.00007 0.00003 0.00001 -0.00004 0.00005 0.00005 -0.00013 0.00003 0.00001 -0.00001 -0.00040 0.00001 -0.00048 -0.00011 -0.00005 0.00013 0.00017 -0.00041 -0.00023 -0.00018 0.00166 0.00184 0.00161 0.00206 0.00224 0.00201 -0.00053 -0.00160 -0.00206 -0.00068 -0.00076 0.00062 0.00026 0.00036 0.00030 0.00040 0.00050 0.00044 0.00031 0.00041 0.00035 0.00005 -0.00022 0.00012 -0.00014 -0.00010 -0.00036 -0.00027 -0.00030 0.00001 -0.00003 2.41896 2.84705 2.85486 2.76251 2.01102 1.88936 2.62739 2.06652 2.06240 2.88444 1.82296 1.82275 2.06335 2.07217 2.86405 2.52690 2.05763 2.05038 2.05715 2.51878 2.53455 2.54730 1.97114 2.19151 2.12028 1.94719 1.84329 1.94877 2.00377 1.92042 1.92378 1.95307 1.90341 1.88341 1.87837 2.07423 2.10139 1.88853 1.90301 1.89745 1.94289 1.86752 1.91422 1.93691 2.16915 2.02756 2.08622 2.11204 2.12595 2.04406 1.92324 1.93831 1.94677 1.89428 1.88568 1.87359 3.12518 3.14687 -3.09622 0.06939 -2.27029 -0.17045 1.91918 0.84839 2.94823 -1.24533 3.09819 -1.15475 0.98405 -0.01747 2.01277 -2.13160 -2.97944 -0.79030 0.18981 -2.20343 -1.96245 1.92749 -3.10350 -1.00386 1.08534 1.06443 -3.11912 -1.02991 -0.98742 1.11221 -3.08176 -2.12549 1.04062 2.05012 -1.06695 -0.00957 -3.12665 -3.10696 -0.01799 0.00934 3.09831 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000013 0.005755 0.001473 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.206000e-07 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 -0.0133471741 0.000000 1.280044 0.000000 2.269507 1.461554 0.000000 3.130094 2.026368 1.063882 0.000000 2.453475 2.053323 0.999945 1.739293 0.000000 1.506595 2.326288 3.649999 4.350508 3.916592 0.000000 2.143435 3.109543 4.327409 5.062092 4.375269 1.093554 0.000000 2.144185 2.395033 3.852144 4.313186 4.276278 1.091390 1.779385 0.000000 4.383965 3.167428 2.454741 1.390943 3.019584 5.434636 6.158221 5.174612 0.000000 4.611222 3.350647 3.035984 2.040039 3.645016 5.440817 6.153433 4.995471 0.964656 0.000000 5.094072 3.889679 3.060142 2.055088 3.660394 6.166966 6.959028 5.918947 0.964546 1.562736 0.000000 1.510743 2.484031 2.700866 3.742791 2.405554 2.632377 2.845223 3.527345 5.117197 5.558018 5.759649 0.000000 2.133197 3.334095 3.770193 4.800141 3.471216 2.665724 2.564493 3.712289 6.161481 6.542910 6.823715 1.091883 0.000000 2.132510 2.844106 2.730007 3.782991 2.565304 3.299140 3.718298 4.162744 5.166807 5.729242 5.651250 1.096559 1.759145 0.000000 2.499125 3.053410 2.806562 3.700211 2.020380 3.700815 3.689604 4.426735 4.974216 5.477696 5.672390 1.515574 2.145434 2.165521 0.000000 3.575332 3.857829 3.089170 3.851837 2.155129 4.922439 5.007848 5.608574 5.026496 5.701464 5.583048 2.523558 3.205522 2.662719 1.337191 0.000000 2.832781 3.378364 3.386902 4.137163 2.624990 3.748767 3.488167 4.372645 5.284967 5.647222 6.089177 2.222217 2.574216 3.115885 1.088861 2.099737 0.000000 4.462491 4.641798 3.811033 4.386999 2.819104 5.762650 5.747182 6.380370 5.381525 6.044840 5.942719 3.510350 4.111878 3.744528 2.111931 1.085014 2.432892 0.000000 3.898092 4.129517 3.179519 3.953628 2.425850 5.307223 5.545431 6.027575 5.135690 5.916550 5.530991 2.784070 3.499665 2.467618 2.123105 1.088593 3.081481 1.854476 0.000000 2.513138 3.341431 4.532139 5.284701 4.901127 1.526305 2.133641 2.128169 6.390695 6.448899 6.983849 3.272144 3.063242 3.566012 4.654816 5.774855 4.915134 6.733772 5.933368 0.000000 3.675409 4.421491 5.728759 6.397601 6.112758 2.347440 2.603708 2.565343 7.397896 7.324071 8.012326 4.488749 4.131962 4.868459 5.791525 6.984003 5.892967 7.897621 7.213368 1.332880 0.000000 2.872173 3.298027 4.345374 4.982395 4.932314 2.366305 3.278817 2.638845 5.987323 6.069031 6.428241 3.734141 3.819206 3.699418 5.155976 6.094327 5.601899 7.106312 6.063838 1.341245 2.170705 0.000000 2.926539 4.007334 4.926314 5.836608 5.107265 2.378625 2.621335 3.284518 7.082484 7.291232 7.647539 3.020761 2.484920 3.165020 4.462073 5.497690 4.839292 6.487425 5.562264 1.347931 2.169400 2.166583 0.000000 1.1819378 0.4688636 0.3672714 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= 283 RedAO= T EigKep= 2.99D-05 NBF= 283 NBsUse= 283 1.00D-06 EigRej= -1.00D+00 NBFU= 283 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= 281 281 281 281 281 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -739.490899906718 -739.490899907 1 7.334008727496e+02 -3.282070956734e+03 1.029960142555e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=1626671749. IVT= 263957 IEndB= 263957 NGot= 2952790016 MDV= 1337571278 LenX= 1337571278 LenY= 1337490748 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= 40186 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= 2952789499 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=1626415475. 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. 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= 1.57D-14 1.39D-09 XBig12= 3.97D+01 2.06D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.57D-14 1.39D-09 XBig12= 4.40D+00 3.95D-01. 69 vectors produced by pass 2 Test12= 1.57D-14 1.39D-09 XBig12= 8.97D-02 4.26D-02. 69 vectors produced by pass 3 Test12= 1.57D-14 1.39D-09 XBig12= 6.79D-04 3.89D-03. 69 vectors produced by pass 4 Test12= 1.57D-14 1.39D-09 XBig12= 4.83D-06 2.65D-04. 69 vectors produced by pass 5 Test12= 1.57D-14 1.39D-09 XBig12= 2.86D-08 1.92D-05. 62 vectors produced by pass 6 Test12= 1.57D-14 1.39D-09 XBig12= 1.52D-10 1.01D-06. 12 vectors produced by pass 7 Test12= 1.57D-14 1.39D-09 XBig12= 7.63D-13 7.25D-08. 4 vectors produced by pass 8 Test12= 1.57D-14 1.39D-09 XBig12= 1.71D-14 1.60D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 492 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 89.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 90.237 2.953 106.957 2.699 8.376 71.336 94.714 -1.453 105.259 2.417 11.382 83.230 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3908.700S 2024-12-10T18:19:12.000 -14.70904 -10.68808 -10.55156 -10.48772 -10.48601 -10.48573 -10.46916 -1.55061 -1.46017 -1.45906 -1.42519 -1.33923 -1.19792 -1.07912 -1.04499 -0.98038 -0.91768 -0.90670 -0.86499 -0.84375 -0.83223 -0.81668 -0.81374 -0.78659 -0.76493 -0.74863 -0.72470 -0.70078 -0.69630 -0.68837 -0.68701 -0.67696 -0.66956 -0.64175 -0.63269 -0.62750 -0.62464 -0.62239 -0.61044 -0.60118 -0.59020 -0.55973 -0.51982 -0.12934 -0.10199 -0.07974 -0.05252 -0.04539 -0.02757 -0.02514 -0.01539 -0.00189 0.00066 0.00623 0.01053 0.01650 0.02181 0.03003 0.03255 0.03803 0.04589 0.05224 0.06047 0.06582 0.07563 0.07880 0.08825 0.09404 0.09969 0.10347 0.10956 0.11045 0.12084 0.12360 0.13175 0.13998 0.14512 0.14788 0.15136 0.15545 0.16191 0.17034 0.17776 0.18399 0.18913 0.19284 0.19784 0.20594 0.20976 0.22320 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2.24596 2.26337 2.28851 2.30443 2.32233 2.33575 2.35863 2.36801 2.37900 2.40654 2.44931 2.45622 2.46809 2.48658 2.49631 2.49977 2.53287 2.56384 2.58761 2.62180 2.64379 2.65641 2.66398 2.69667 2.72933 2.75444 2.76366 2.78941 2.80492 2.83355 2.85643 2.86851 2.90899 2.94347 2.95095 3.02618 3.06393 3.16478 3.18495 3.20311 3.22706 3.23944 3.29200 3.35262 3.38306 3.40303 3.42326 3.45033 3.48143 3.60686 3.63681 4.12088 4.20410 4.28937 4.36562 4.42537 4.49498 4.57849 4.65450 4.68201 5.70859 5.84101 6.40280 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 F F F 0.019730 -0.250751 -0.221264 0.573052 0.355665 -0.472973 0.232789 0.239625 -0.760377 0.427230 0.430938 -0.355205 0.232262 0.238548 -0.113045 -0.291248 0.205331 0.210793 0.194029 0.932652 -0.271967 -0.267020 -0.288795 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 6 9 12 15 16 20 21 22 23 C N O C O C C C C F F F 0.019730 -0.250751 0.707454 -0.000559 0.097791 0.115605 0.092287 0.113574 0.932652 -0.271967 -0.267020 -0.288795 1.00000 5.95266396e-01 -4.20169271e+00 5.86446745e-01 9.02368023e+01 2.95290059e+00 1.06956601e+02 2.69900093e+00 8.37589988e+00 7.13362719e+01 -17.2155 -6.1885 -0.0009 -0.0008 -0.0007 8.0190 29.8259 45.0732 50.3471 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 28.9836 44.9258 49.7722 57.7300 84.0911 117.4457 132.7340 145.7342 228.3172 272.1521 284.6279 303.4504 326.0391 377.2232 393.8647 430.7574 445.3466 506.2185 530.2276 536.5393 566.0394 628.8280 647.3506 729.9361 763.4225 835.0542 851.8422 895.1759 928.0743 951.3556 974.4139 1026.1152 1054.7891 1099.5710 1144.7983 1198.1120 1216.7144 1220.5430 1255.3504 1286.9342 1304.4481 1338.1987 1355.1550 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