Gaussian 09 GINC-KIMIK2022 CBGUSER 000160197 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 300.99436999999995 0 1 AuxInfo=1/0/N:11,12,9,10,14,8,7,13,1,6,3,4,5,2/E:(1,2)(3,4)(12,13)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.1,12.1,13.1/rA:20IOO1O1O1NC3C3C3C3C3C3C3CHHHHHH/rB:;;;;s4s5;s2;s6;s7;s7;s8s9;s8s10;s2s3;s1s13;s9;s10;s11;s12;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24917.inp" -scrdir="/scratch/" chk=000160197.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-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=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000160197 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 127 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 126.9004000 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 0 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 2 2 3 4 5 6 7 7 8 8 9 9 10 10 11 12 13 14 14 14 7 13 13 6 6 8 9 10 11 12 11 15 12 16 17 18 14 19 20 2.1173 1.3611 1.4122 1.2228 1.2548 1.2547 1.4199 1.3949 1.3949 1.3948 1.395 1.3949 1.0866 1.395 1.0867 1.087 1.087 1.512 1.0946 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 4 4 5 2 2 9 6 6 11 7 7 11 7 7 12 8 8 9 8 8 10 2 2 3 1 1 1 13 13 19 2 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 13 5 8 8 9 10 10 11 12 12 11 15 15 12 16 16 9 17 17 10 18 18 3 14 14 13 19 20 19 20 20 114.4661 122.0322 118.9819 118.9859 119.9788 120.0179 120.0033 120.0505 119.9457 120.0038 120.0015 120.3436 119.6549 119.9911 120.3545 119.6544 119.9993 122.0241 117.9766 120.001 122.044 117.955 124.482 108.5538 126.9622 110.9564 110.0833 110.0249 108.336 108.3434 109.0431 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 13 13 7 7 4 4 5 5 2 2 10 10 2 2 9 9 6 6 12 12 6 6 11 11 7 7 15 15 7 7 16 16 2 2 2 3 3 3 2 2 2 2 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 7 7 13 13 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 14 14 14 14 14 14 9 10 3 14 11 12 11 12 11 15 11 15 12 16 12 16 9 17 9 17 10 18 10 18 8 17 8 17 8 18 8 18 1 19 20 1 19 20 89.9913 -90.0247 -0.4744 -179.9973 0.0065 179.961 179.9726 -0.0729 179.9932 0.0175 0.0092 -179.9665 -179.9874 -0.0105 -0.0034 179.9736 179.9579 -0.041 0.0034 -179.9954 -179.9521 0.0353 0.0024 179.9898 -0.0092 179.9897 179.9666 -0.0345 -0.0024 -179.9903 -179.9795 0.0326 -179.4471 59.6019 -58.5633 1.0452 -119.9059 121.9289 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 99 120 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4560 NPrTT= 23517 LenC2= 4190 LenP2D= 14543. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 153 RedAO= T EigKep= 4.90D-04 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00603 0.01428 0.01524 0.01943 0.02104 0.02155 0.02156 0.02156 0.02157 0.02162 0.02167 0.02204 0.02257 0.04217 0.06966 0.07131 0.09733 0.12897 0.14762 0.15883 0.16000 0.16000 0.16189 0.16434 0.18019 0.22001 0.22010 0.22746 0.23102 0.24909 0.24993 0.25000 0.25001 0.25461 0.27596 0.31865 0.34306 0.34424 0.35152 0.35161 0.35200 0.35241 0.36770 0.42364 0.42425 0.43867 0.45849 0.46475 0.46481 0.47054 0.48472 0.70949 0.81503 0.93885 RFO step: Lambda=-1.06914229D-07. 1 2 0.00047356 0.00000018 0.00000113 0.00000112 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 4.12180 2.70163 2.70345 2.33465 2.43919 2.43918 2.80631 2.66537 2.66536 2.66891 2.66891 2.66030 2.06667 2.66029 2.06667 2.06500 2.06500 2.87289 2.08005 2.07975 2.07140 2.16790 2.05763 2.05765 2.07552 2.07539 2.13067 2.07394 2.07398 2.13527 2.07853 2.09222 2.11243 2.07853 2.09218 2.11247 2.07168 2.08637 2.12514 2.07168 2.08638 2.12513 2.15845 1.85661 2.26813 1.98223 1.87051 1.87149 1.91940 1.92000 1.89762 1.60096 -1.60003 0.00127 -3.13936 -0.00003 -3.14074 3.14048 -0.00023 3.07575 -0.06125 -0.00447 -3.14147 -3.07573 0.06131 0.00449 3.14153 -3.13849 0.00347 0.00219 -3.13903 3.13851 -0.00346 -0.00217 3.13904 0.00109 -3.14087 3.13804 -0.00393 -0.00114 3.14084 -3.13813 0.00385 -3.12753 1.05972 -1.02991 0.01510 -2.08083 2.11273 -0.00002 0.00018 -0.00001 0.00006 0.00000 -0.00001 0.00011 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 0.00003 0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00002 -0.00003 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00004 0.00019 0.00001 0.00006 -0.00003 -0.00003 0.00010 0.00005 0.00005 0.00005 0.00005 0.00002 0.00004 0.00002 0.00004 0.00003 0.00003 0.00006 0.00005 0.00004 -0.00014 0.00020 -0.00010 -0.00009 0.00002 0.00000 -0.00002 0.00003 0.00003 -0.00006 0.00000 0.00006 -0.00006 0.00000 0.00006 -0.00006 0.00004 0.00008 -0.00012 0.00004 0.00009 -0.00012 0.00008 -0.00003 -0.00003 0.00008 0.00006 0.00005 -0.00005 -0.00006 -0.00008 0.00009 -0.00002 -0.00015 0.00017 -0.00002 -0.00001 0.00002 0.00004 -0.00004 0.00009 0.00007 0.00021 0.00004 -0.00009 -0.00008 -0.00021 -0.00005 -0.00009 -0.00007 -0.00010 0.00005 0.00008 0.00006 0.00010 0.00000 0.00003 -0.00014 -0.00010 0.00001 -0.00003 0.00014 0.00011 -0.00002 -0.00012 0.00005 0.00031 0.00022 0.00039 -0.00019 0.00038 -0.00004 0.00002 -0.00002 -0.00003 0.00031 -0.00009 -0.00008 -0.00005 -0.00005 0.00004 -0.00003 0.00004 -0.00003 -0.00002 -0.00002 0.00005 0.00002 0.00001 -0.00011 -0.00021 0.00011 0.00010 -0.00002 -0.00002 0.00003 0.00003 0.00002 -0.00005 -0.00003 0.00006 -0.00003 -0.00003 0.00006 -0.00003 0.00004 0.00003 -0.00007 0.00003 0.00003 -0.00006 -0.00003 0.00002 0.00001 0.00008 -0.00004 0.00002 -0.00001 0.00003 -0.00009 0.00015 0.00021 0.00011 0.00013 0.00011 0.00012 -0.00009 -0.00007 0.00015 -0.00001 0.00009 -0.00008 -0.00015 0.00001 -0.00008 0.00007 -0.00004 0.00006 -0.00006 0.00004 0.00005 -0.00006 0.00006 -0.00004 -0.00001 -0.00012 0.00015 0.00005 0.00001 0.00012 -0.00015 -0.00004 0.00061 0.00061 0.00070 0.00062 0.00063 0.00072 -0.00015 0.00057 -0.00003 0.00008 -0.00005 -0.00005 0.00042 -0.00003 -0.00003 0.00000 0.00000 0.00006 0.00002 0.00006 0.00002 0.00001 0.00001 0.00011 0.00006 0.00005 -0.00025 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00005 0.00005 -0.00011 -0.00003 0.00012 -0.00009 -0.00002 0.00012 -0.00009 0.00007 0.00011 -0.00019 0.00007 0.00011 -0.00019 0.00004 -0.00002 -0.00002 0.00015 0.00002 0.00007 -0.00006 -0.00003 -0.00017 0.00024 0.00019 -0.00004 0.00029 0.00008 0.00011 -0.00006 -0.00003 0.00011 0.00008 0.00016 0.00013 -0.00011 -0.00008 -0.00016 -0.00013 -0.00009 -0.00003 -0.00013 -0.00006 0.00010 0.00002 0.00013 0.00005 -0.00002 -0.00009 0.00001 -0.00006 0.00002 0.00009 -0.00001 0.00007 0.00058 0.00049 0.00075 0.00094 0.00085 0.00111 4.12165 2.70220 2.70342 2.33473 2.43914 2.43913 2.80672 2.66534 2.66533 2.66891 2.66891 2.66036 2.06669 2.66035 2.06668 2.06501 2.06501 2.87300 2.08011 2.07980 2.07115 2.16789 2.05764 2.05765 2.07552 2.07538 2.13068 2.07400 2.07403 2.13516 2.07851 2.09233 2.11234 2.07851 2.09229 2.11237 2.07175 2.08649 2.12495 2.07175 2.08649 2.12494 2.15849 1.85659 2.26811 1.98238 1.87053 1.87156 1.91934 1.91997 1.89746 1.60120 -1.59984 0.00124 -3.13907 0.00005 -3.14063 3.14042 -0.00026 3.07586 -0.06117 -0.00431 -3.14134 -3.07584 0.06123 0.00433 3.14140 -3.13858 0.00344 0.00207 -3.13909 3.13861 -0.00344 -0.00204 3.13910 0.00108 -3.14096 3.13806 -0.00398 -0.00113 3.14093 -3.13814 0.00392 -3.12695 1.06021 -1.02916 0.01604 -2.07998 2.11383 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000179 0.000026 0.001939 0.000474 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.089363e-07 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 1 2 2 3 4 5 6 7 7 8 8 9 9 10 10 11 12 13 14 14 14 7 13 13 6 6 8 9 10 11 12 11 15 12 16 17 18 14 19 20 2.1812 1.4296 1.4306 1.2354 1.2908 1.2908 1.485 1.4105 1.4104 1.4123 1.4123 1.4078 1.0936 1.4078 1.0936 1.0928 1.0928 1.5203 1.1007 1.1006 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 7 4 4 5 2 2 9 6 6 11 7 7 11 7 7 12 8 8 9 8 8 10 2 2 3 1 1 1 13 13 19 2 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 13 5 8 8 9 10 10 11 12 12 11 15 15 12 16 16 9 17 17 10 18 18 3 14 14 13 19 20 19 20 20 118.6824 124.2115 117.8937 117.8947 118.9187 118.9112 122.0786 118.828 118.8301 122.3419 119.091 119.8752 121.0333 119.0911 119.8729 121.0355 118.6983 119.5404 121.7613 118.6985 119.5408 121.7607 123.6698 106.3757 129.9545 113.5735 107.1722 107.2287 109.9736 110.0079 108.7259 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 13 13 7 7 4 4 5 5 2 2 10 10 2 2 9 9 6 6 12 12 6 6 11 11 7 7 15 15 7 7 16 16 2 2 2 3 3 2 2 2 2 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 7 7 13 13 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 14 14 14 14 14 9 10 3 14 11 12 11 12 11 15 11 15 12 16 12 16 9 17 9 17 10 18 10 18 8 17 8 17 8 18 8 18 1 19 20 1 19 91.7285 -91.6751 0.0729 -179.872 -0.0017 -179.9513 179.9365 -0.0131 176.2276 -3.5094 -0.256 -179.993 -176.2265 3.5128 0.2574 179.9966 -179.8221 0.1988 0.1256 -179.8534 179.8235 -0.1983 -0.1242 179.8539 0.0627 -179.9588 179.7966 -0.2249 -0.0654 179.957 -179.8015 0.2208 -179.1944 60.7175 -59.0095 0.8654 -119.2227 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.99436999999995 AuxInfo=1/0/N:11,12,9,10,14,8,7,13,1,6,3,4,5,2/E:(1,2)(3,4)(12,13)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.1,12.1,13.1/rA:20IOO1O1O1NC3C3C3C3C3C3C3CHHHHHH/rB:;;;;s4s5;s2;s6;s7;s7;s8s9;s8s10;s2s3;s1s13;s9;s10;s11;s12;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.287968 0.000000 3.166723 2.333385 0.000000 9.769941 6.276132 6.651600 0.000000 9.765261 6.275028 6.654030 2.195218 0.000000 9.129823 5.570836 5.997247 1.254783 1.254738 0.000000 5.341412 1.361141 2.678176 4.941717 4.940600 4.209695 0.000000 7.804131 4.150892 4.721900 2.305934 2.305943 1.419944 2.789752 0.000000 6.055121 2.386611 3.306194 4.122700 4.721435 3.714530 1.394906 2.415910 0.000000 6.048500 2.387106 3.313128 4.721618 4.120824 3.713913 1.394934 2.416162 2.416112 0.000000 7.269887 3.658527 4.300305 2.728578 3.570119 2.438259 2.416062 1.394761 1.394901 2.789924 0.000000 7.264449 3.658839 4.305696 3.569451 2.726583 2.437140 2.416022 1.394957 2.789756 1.394973 2.416012 0.000000 3.009826 1.412185 1.222776 6.972013 6.971305 6.288412 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0.000000 7.620259 3.730220 4.561098 2.771575 3.650712 2.494514 2.429400 1.412325 1.407770 2.844195 0.000000 7.611875 3.730149 4.559749 3.650726 2.771639 2.494543 2.429392 1.412327 2.844191 1.407767 2.474572 0.000000 3.117844 1.430606 1.235443 7.227329 7.227191 6.540805 2.460437 5.083878 3.320151 3.319609 4.592169 4.591780 0.000000 2.181163 2.363093 2.499965 8.616333 8.617088 7.939145 3.719986 6.461287 4.560912 4.562308 5.915152 5.916232 1.520268 0.000000 6.091243 2.664667 3.608906 4.853934 5.784685 4.673959 2.173044 3.428700 1.093636 3.450691 2.182952 3.937555 3.359993 4.404845 0.000000 6.072757 2.664468 3.605821 5.784703 4.854037 4.674003 2.173010 3.428714 3.450673 1.093633 3.937556 2.182971 3.358994 4.407336 4.339751 0.000000 8.352533 4.630729 5.349363 2.424969 3.971415 2.690057 3.434358 2.170392 2.189849 3.936483 1.092753 3.452882 5.429877 6.712507 2.546798 5.029996 0.000000 8.339128 4.630627 5.347349 3.971465 2.425070 2.690109 3.434346 2.170398 3.936480 2.189840 3.452885 1.092753 5.429299 6.714170 5.029996 2.546821 4.335415 0.000000 2.717850 2.617874 3.187131 8.738459 8.972012 8.181863 3.980487 6.708168 4.570234 5.035936 5.974951 6.339183 2.160091 1.100713 4.188047 5.040367 6.659269 7.225223 0.000000 2.718581 2.604306 3.195899 8.962914 8.735421 8.175504 3.971006 6.701165 5.022176 4.567912 6.327502 5.972394 2.160411 1.100558 5.022605 4.191215 7.211657 6.660003 1.789026 0.000000 2.2181464 0.1115390 0.1104853 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 148 148 148 148 148 MxSgAt= 20 MxSgA2= 20. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4560 NPrTT= 23517 LenC2= 4158 LenP2D= 14386. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 153 RedAO= T EigKep= 5.64D-04 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 148 148 148 148 148 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -674.259567448610 -674.370133699163 -0.110566250553 -674.488188573777 -0.118054874614 -673.373007486365 1.115181087411 -674.491814517375 -1.118807031009 -674.613357502846 -0.121542985471 -674.615786996858 -0.002429494012 -674.616361913507 -0.000574916649 -674.616463271351 -0.000101357844 -674.616550540539 -0.000087269188 -674.616554207926 -0.000003667387 -674.616554566398 -0.000000358472 -674.616554614473 -0.000000048075 -674.616554617594 -0.000000003121 -674.616554618030 -0.000000000436 -674.616554618042 -0.000000000011 -674.616554618052 -0.000000000010 -674.616554618 17 6.646500609559e+02 -3.184408480316e+03 1.039763121467e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=71318579. IVT= 90653 IEndB= 90653 NGot= 939524096 MDV= 870031573 LenX= 870031573 LenY= 870007723 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= 11781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.72945360e+00 5.91129728e-03 -1.28429614e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 53 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.016078573 -0.000126027 0.009717452 0.036687052 -0.000337747 -0.011502566 -0.013305817 -0.000296596 0.018780551 -0.017572708 0.048199659 0.004732069 -0.017515570 -0.048276268 0.004365932 -0.004349015 0.000135821 0.001255477 -0.038321587 0.000069556 0.004241021 0.024452025 -0.000251137 -0.006300426 0.000303145 0.008564459 -0.000828149 0.000350908 -0.008581845 -0.000878206 0.002005579 0.017525213 -0.001315200 0.002238592 -0.017384767 -0.001458709 0.020025393 0.000925312 -0.008653022 -0.012996370 -0.000440149 -0.008358868 0.003737247 0.003917008 -0.000727734 0.003716839 -0.003846052 -0.000754803 -0.006600908 0.000778190 0.001840590 -0.006639305 -0.000780813 0.001836634 0.003845965 0.002947570 -0.002933574 0.003859961 -0.002741387 -0.003058470 0.048276268 0.013857531 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -674.632003146613 -674.632017486481 -0.000014339868 -674.632016476461 0.000001010020 -674.632017767041 -0.000001290580 -674.632017770888 -0.000000003847 -674.632017792304 -0.000000021416 -674.632017799426 -0.000000007122 -674.632017800246 -0.000000000820 -674.632017800295 -0.000000000049 -674.632017800300 -0.000000000005 -674.632017800 10 6.637462233294e+02 -3.146379050366e+03 1.021405559947e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=71318579. IVT= 90653 IEndB= 90653 NGot= 939524096 MDV= 870031573 LenX= 870031573 LenY= 870007723 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= 11781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.848259 -18.810672 -18.810663 -18.805492 -14.221749 -10.075997 -10.013913 -9.991877 -9.983662 -9.957781 -9.957753 -9.955223 -9.955196 -1.120257 -1.051736 -0.982996 -0.965088 -0.836116 -0.766551 -0.738736 -0.729455 -0.671181 -0.630583 -0.604855 -0.578550 -0.547265 -0.506146 -0.485711 -0.481498 -0.479184 -0.458927 -0.451266 -0.440048 -0.439797 -0.425244 -0.412954 -0.386860 -0.384406 -0.358219 -0.357603 -0.351937 -0.302745 -0.281122 -0.278718 -0.272537 -0.266884 -0.263753 -0.248520 -0.246271 -0.246083 -0.149256 -0.095151 -0.087923 -0.082692 -0.064232 0.021695 0.031642 0.034678 0.039324 0.054686 0.059672 0.093796 0.109169 0.114024 0.114695 0.123240 0.133224 0.142235 0.148950 0.150563 0.176873 0.193798 0.195627 0.210227 0.232135 0.238197 0.250608 0.263128 0.277883 0.294106 0.298842 0.305713 0.308827 0.316520 0.333302 0.338346 0.341732 0.347784 0.368420 0.374516 0.392214 0.395825 0.405575 0.446135 0.446959 0.450368 0.487644 0.491216 0.524896 0.527406 0.557882 0.577031 0.599869 0.604292 0.617548 0.630411 0.643886 0.658789 0.666602 0.667964 0.689155 0.693428 0.727293 0.737224 0.747428 0.805647 0.815912 0.834470 0.870167 0.881717 0.888786 0.889610 0.924962 0.934631 0.961633 0.998998 1.012040 1.016894 1.051285 1.161450 1.195599 1.226343 1.299499 1.353255 1.421923 1.530004 1.618363 1.717292 1.734628 12.379544 22.229370 22.323903 22.469558 22.529164 22.542929 22.576656 22.652591 22.724135 31.331519 41.435925 41.484933 41.507414 41.544718 29.115166 29.115902 29.117673 29.116401 22.046825 15.958146 15.956893 15.954820 15.956873 15.953191 15.955854 15.953818 15.955025 2.498167 2.505307 2.810860 2.818626 1.608579 1.760534 1.506590 1.640732 1.656395 1.308290 1.507929 1.883635 1.410241 2.343694 1.588101 1.545971 1.707839 1.428699 2.095776 2.144607 1.400281 1.190534 1.880568 1.533840 1.623155 1.150537 1.477503 1.575270 2.378810 1.989717 1.990835 1.646574 2.387326 1.972778 2.565610 0.592212 0.590400 2.463413 1.303345 2.132731 1.556965 1.910375 0.659967 0.237484 0.671346 2.159949 2.181181 2.375359 2.012283 1.680657 1.103195 1.336370 1.337616 1.618165 2.281305 2.104485 1.250996 1.637172 2.190832 1.405845 2.140628 2.092110 1.232131 1.523432 1.187535 1.740626 1.420334 1.687701 1.546013 1.595181 1.760497 1.943845 1.501484 2.090514 1.717453 2.460830 1.611556 2.336599 1.812129 1.580811 2.005436 2.164218 1.903847 2.947618 2.168837 2.062536 2.633189 2.329256 3.360737 2.827979 2.324715 2.044314 1.997513 2.373832 2.398695 2.099092 2.552689 2.506006 2.390718 2.290247 1.736368 1.236451 2.194493 2.559618 2.241930 2.651362 2.650351 2.762030 2.668510 2.721419 2.726612 2.847441 2.827522 3.067615 2.908083 2.650046 2.525775 2.679148 2.943430 2.659756 4.037483 2.974794 4.829082 5.136936 5.373018 5.360984 2.777802 57.404006 57.404235 57.407071 57.407110 57.376973 57.394328 57.397141 57.383410 80.066753 105.851956 105.844195 105.843789 105.838577 6.637462233294D+02 PT1000.800S Fri Sep 1 14:39:26 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 I O O O O N C C C C C C C C H H H H H H 0.157426 -0.272377 -0.148951 -0.198360 -0.198329 0.030052 0.400057 0.397031 -0.312622 -0.312999 -0.344805 -0.344863 0.320494 -0.911850 0.258726 0.258676 0.293154 0.293241 0.318347 0.317953 0.00000 -10.07600 -10.01391 -9.99188 -9.98366 -9.95778 -9.95775 -9.95522 -9.95520 -1.12026 -1.05174 -0.98300 -0.96509 -0.83612 -0.76655 -0.73874 -0.72945 -0.67118 -0.63058 -0.60485 -0.57855 -0.54727 -0.50615 -0.48571 -0.48150 -0.47918 -0.45893 -0.45127 -0.44005 -0.43980 -0.42524 -0.41295 -0.38686 -0.38441 -0.35822 -0.35760 -0.35194 -0.30274 -0.28112 -0.27872 -0.27254 -0.26688 -0.26375 -0.24852 -0.24627 -0.24608 -0.14926 -0.09515 -0.08792 -0.08269 -0.06423 0.02169 0.03164 0.03468 0.03932 0.05469 0.05967 0.09380 0.10917 0.11402 0.11470 0.12324 0.13322 0.14223 0.14895 0.15056 0.17687 0.19380 0.19563 0.21023 0.23213 0.23820 0.25061 0.26313 0.27788 0.29411 0.29884 0.30571 0.30883 0.31652 0.33330 0.33835 0.34173 0.34778 0.36842 0.37452 0.39221 0.39582 0.40557 0.44614 0.44696 0.45037 0.48764 0.49122 0.52490 0.52741 0.55788 0.57703 0.59987 0.60429 0.61755 0.63041 0.64389 0.65879 0.66660 0.66796 0.68915 0.69343 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.03636 0.95463 0.82928 1.07502 0.91831 0.51302 0.85469 0.61478 0.02348 0.02985 0.02235 1.13236 0.85931 0.94584 0.91096 0.98112 1.28393 1.16406 0.17946 0.48192 0.37380 1.13257 0.85907 0.98446 0.85173 1.30121 0.99596 1.06991 0.40054 0.35666 0.20423 1.13277 0.85882 0.99206 0.93042 1.26267 0.97649 1.04529 0.39480 0.23895 0.37002 1.13277 0.85882 0.99207 0.93042 1.26321 0.97569 1.04554 0.39509 0.23851 0.37016 1.15967 0.83046 0.89533 0.64523 1.00357 0.94212 0.96233 0.18304 0.04570 0.30768 1.17448 0.81398 0.77789 0.33174 0.74459 0.96406 0.80887 -0.06109 -0.15427 0.17909 1.17440 0.81402 0.76941 0.36408 0.77417 0.95615 0.84209 -0.06024 -0.23961 0.21350 1.17437 0.81409 0.75412 0.55115 0.91726 0.93208 0.77283 0.05568 0.11070 0.22838 1.17437 0.81408 0.75413 0.55123 0.91735 0.93199 0.77282 0.05576 0.11043 0.22842 1.17439 0.81407 0.75735 0.55854 0.92157 0.94547 0.74451 0.09875 0.11033 0.20666 1.17439 0.81407 0.75735 0.55855 0.92147 0.94562 0.74446 0.09865 0.11051 0.20659 1.17470 0.81404 0.81149 0.21925 0.86035 0.72153 0.83666 0.02740 0.14617 0.07118 1.17432 0.81424 0.71343 0.89219 0.78935 0.97696 0.87490 0.12262 0.28977 0.21760 0.50944 0.23032 0.50943 0.23023 0.50528 0.20259 0.50528 0.20258 0.50088 0.18122 0.50098 0.18124 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 I O O O O N C C C C C C C C H H H H H H 0.128252 -0.312755 -0.156347 -0.202294 -0.202275 0.024875 0.420663 0.392017 -0.310637 -0.310580 -0.331628 -0.331660 0.317219 -0.865379 0.260239 0.260337 0.292134 0.292143 0.317895 0.317783 0.00000 1.54134053e+00 1.16400488e-02 -1.21484097e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9177 0.0296 -3.0878 4.9884 -116.8466 -87.4901 -98.5393 0.0691 -4.4940 -0.0064 -15.8879 13.4686 2.4193 0.0691 -4.4940 -0.0064 -134.7700 1.2695 -30.5808 -82.9424 0.5762 -38.5312 -93.9514 0.2337 -16.5123 -0.2156 -8199.2457 -406.2092 -343.6357 4.6222 -101.4651 7.0480 1.1323 -226.9744 1.0514 -1409.8072 -1283.2681 -135.2264 -1.6462 -81.6887 1.5228 0 -674.6320178 7.455E-9 4.242E-5 -11.8122751,10.0135486,1.7987265,0.0513587,-3.3411581,-0.0047952 C01 [X(C8H6I1N1O4)] 1.5413405 0.01164 -1.214841 @ -0.000012347 0.000000451 -0.000017828 0.000187645 0.000002116 -0.000044860 -0.000011973 0.000013429 0.000060300 -0.000005381 -0.000007467 -0.000005700 -0.000003957 0.000007771 -0.000004959 -0.000102084 -0.000000073 0.000036782 -0.000167231 0.000003913 0.000055892 0.000070301 -0.000001030 -0.000014107 0.000025100 -0.000004882 -0.000007979 0.000026387 0.000003220 -0.000004134 -0.000014009 -0.000027662 -0.000002945 -0.000014028 0.000027433 -0.000003178 -0.000037573 -0.000025426 -0.000059874 0.000053631 -0.000000284 0.000060828 -0.000009362 0.000012795 -0.000000604 -0.000009621 -0.000013040 0.000000223 0.000015635 0.000013105 -0.000002834 0.000015666 -0.000013440 -0.000001729 -0.000000463 0.000011018 -0.000019596 -0.000006337 -0.000001949 -0.000023697 300.99436999999995 AuxInfo=1/0/N:11,12,9,10,14,8,7,13,1,6,3,4,5,2/E:(1,2)(3,4)(12,13)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.1,12.1,13.1/rA:20IOO1O1O1NC3C3C3C3C3C3C3CHHHHHH/rB:;;;;s4s5;s2;s6;s7;s7;s8s9;s8s10;s2s3;s1s13;s9;s10;s11;s12;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000160197 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C8H6INO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 300.99436999999995 0 1 AuxInfo=1/0/N:11,12,9,10,14,8,7,13,1,6,3,4,5,2/E:(1,2)(3,4)(12,13)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.1,12.1,13.1/rA:20IOO1O1O1NC3C3C3C3C3C3C3CHHHHHH/rB:;;;;s4s5;s2;s6;s7;s7;s8s9;s8s10;s2s3;s1s13;s9;s10;s11;s12;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25406.inp" -scrdir="/scratch/" chk=000160197-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000160197 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 127 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 126.9004000 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 0 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000181 0.000048 0.123105 0.027733 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.411083e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 786.5952788978 153 355 153 50 50 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.99436999999995 AuxInfo=1/0/N:11,12,9,10,14,8,7,13,1,6,3,4,5,2/E:(1,2)(3,4)(12,13)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.1,12.1,13.1/rA:20IOO1O1O1NC3C3C3C3C3C3C3CHHHHHH/rB:;;;;s4s5;s2;s6;s7;s7;s8s9;s8s10;s2s3;s1s13;s9;s10;s11;s12;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.380067 0.000000 3.355236 2.352170 0.000000 10.245687 6.391010 7.010337 0.000000 10.240057 6.391011 7.009664 2.281584 0.000000 9.593063 5.684586 6.348149 1.290764 1.290760 0.000000 5.576226 1.429638 2.810805 4.992692 4.992726 4.256763 0.000000 8.163250 4.199832 4.986611 2.380106 2.380117 1.485035 2.771733 0.000000 6.324653 2.446103 3.488982 4.178698 4.805528 3.780879 1.410455 2.426100 0.000000 6.314567 2.446002 3.487207 4.805522 4.178759 3.780897 1.410447 2.426103 2.468154 0.000000 7.620259 3.730219 4.561098 2.771574 3.650711 2.494515 2.429400 1.412325 1.407769 2.844195 0.000000 7.611875 3.730149 4.559749 3.650725 2.771639 2.494542 2.429392 1.412328 2.844191 1.407767 2.474572 0.000000 3.117845 1.430606 1.235443 7.227328 7.227191 6.540805 2.460436 5.083878 3.320151 3.319609 4.592168 4.591780 0.000000 2.181163 2.363093 2.499965 8.616333 8.617088 7.939145 3.719985 6.461287 4.560912 4.562308 5.915152 5.916232 1.520269 0.000000 6.091243 2.664667 3.608906 4.853934 5.784685 4.673960 2.173045 3.428700 1.093636 3.450692 2.182952 3.937556 3.359993 4.404845 0.000000 6.072757 2.664468 3.605821 5.784702 4.854037 4.674003 2.173010 3.428714 3.450674 1.093633 3.937556 2.182971 3.358994 4.407336 4.339752 0.000000 8.352534 4.630730 5.349364 2.424968 3.971415 2.690058 3.434359 2.170392 2.189849 3.936484 1.092753 3.452883 5.429877 6.712507 2.546799 5.029997 0.000000 8.339127 4.630626 5.347348 3.971464 2.425070 2.690109 3.434345 2.170398 3.936480 2.189840 3.452885 1.092752 5.429299 6.714170 5.029997 2.546821 4.335416 0.000000 2.717850 2.617874 3.187131 8.738458 8.972012 8.181862 3.980486 6.708167 4.570234 5.035935 5.974950 6.339183 2.160091 1.100713 4.188046 5.040366 6.659269 7.225222 0.000000 2.718581 2.604306 3.195899 8.962913 8.735421 8.175504 3.971005 6.701165 5.022176 4.567912 6.327502 5.972394 2.160411 1.100558 5.022605 4.191214 7.211658 6.660003 1.789026 0.000000 C8H6INO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.99436999999995 AuxInfo=1/0/N:11,12,9,10,14,8,7,13,1,6,3,4,5,2/E:(1,2)(3,4)(12,13)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.1,12.1,13.1/rA:20IOO1O1O1NC3C3C3C3C3C3C3CHHHHHH/rB:;;;;s4s5;s2;s6;s7;s7;s8s9;s8s10;s2s3;s1s13;s9;s10;s11;s12;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;; 2.2181467 0.1115390 0.1104853 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4560 NPrTT= 23517 LenC2= 4158 LenP2D= 14386. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 153 RedAO= T EigKep= 5.64D-04 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 148 148 148 148 148 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -674.264235684429 -674.370721231075 -0.106485546646 -674.491406982426 -0.120685751351 -673.233863360853 1.257543621574 -674.491705912828 -1.257842551975 -674.620272212309 -0.128566299481 -674.630762666842 -0.010490454533 -674.631910260040 -0.001147593199 -674.632024687445 -0.000114427404 -674.632038493548 -0.000013806103 -674.632046077049 -0.000007583501 -674.632047224407 -0.000001147358 -674.632047328668 -0.000000104261 -674.632047335357 -0.000000006689 -674.632047335995 -0.000000000638 -674.632047336037 -0.000000000043 -674.632047336056 -0.000000000019 -674.632047336 17 6.637463489324e+02 -3.146379550465e+03 1.021405875299e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=71318827. IVT= 90901 IEndB= 90901 NGot= 939524096 MDV= 870031325 LenX= 870031325 LenY= 870007475 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= 11781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523739 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=71234203. 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= 11781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 8.17D-15 1.59D-09 XBig12= 4.24D+02 1.30D+01. AX will form 63 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 8.17D-15 1.59D-09 XBig12= 5.66D+02 6.27D+00. 60 vectors produced by pass 2 Test12= 8.17D-15 1.59D-09 XBig12= 1.08D+00 1.55D-01. 60 vectors produced by pass 3 Test12= 8.17D-15 1.59D-09 XBig12= 1.18D-03 4.53D-03. 56 vectors produced by pass 4 Test12= 8.17D-15 1.59D-09 XBig12= 2.32D-07 5.80D-05. 13 vectors produced by pass 5 Test12= 8.17D-15 1.59D-09 XBig12= 3.29D-11 6.41D-07. 3 vectors produced by pass 6 Test12= 8.17D-15 1.59D-09 XBig12= 8.55D-15 1.86D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 315 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 210.936 0.135 105.339 -2.706 -0.164 75.241 341.084 0.394 275.921 -13.042 -1.102 153.056 (Enter /mnt/data/applications/G09/g09/l716.exe) PT786.800S Fri Sep 1 14:42:55 2017 -18.84826 -18.81066 -18.81066 -18.80552 -14.22174 -10.07601 -10.01390 -9.99186 -9.98367 -9.95777 -9.95774 -9.95520 -9.95518 -1.12025 -1.05174 -0.98300 -0.96508 -0.83611 -0.76655 -0.73874 -0.72944 -0.67118 -0.63058 -0.60485 -0.57855 -0.54726 -0.50614 -0.48572 -0.48149 -0.47918 -0.45893 -0.45127 -0.44004 -0.43979 -0.42523 -0.41295 -0.38685 -0.38441 -0.35822 -0.35760 -0.35194 -0.30275 -0.28111 -0.27873 -0.27253 -0.26688 -0.26376 -0.24851 -0.24627 -0.24609 -0.14925 -0.09515 -0.08793 -0.08268 -0.06422 0.02170 0.03166 0.03471 0.03933 0.05470 0.05968 0.09381 0.10917 0.11402 0.11470 0.12325 0.13325 0.14225 0.14895 0.15057 0.17689 0.19381 0.19561 0.21023 0.23219 0.23820 0.25069 0.26311 0.27787 0.29415 0.29886 0.30576 0.30885 0.31654 0.33332 0.33838 0.34174 0.34784 0.36846 0.37456 0.39221 0.39583 0.40563 0.44616 0.44697 0.45040 0.48762 0.49122 0.52485 0.52741 0.55790 0.57704 0.59989 0.60429 0.61762 0.63033 0.64390 0.65880 0.66659 0.66796 0.68919 0.69344 0.72728 0.73727 0.74748 0.80568 0.81591 0.83451 0.87016 0.88173 0.88880 0.88965 0.92498 0.93467 0.96167 0.99905 1.01207 1.01690 1.05128 1.16146 1.19567 1.22635 1.29954 1.35331 1.42194 1.53001 1.61834 1.71729 1.73463 12.37958 22.22938 22.32389 22.46957 22.52918 22.54291 22.57667 22.65261 22.72415 31.33153 41.43593 41.48490 41.50741 41.54473 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 I O O O O N C C C C C C C C H H H H H H 0.128267 -0.312720 -0.156248 -0.202311 -0.202293 0.024821 0.420836 0.392192 -0.310670 -0.310620 -0.331682 -0.331733 0.317027 -0.865406 0.260234 0.260330 0.292135 0.292150 0.317902 0.317789 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 I O O O O N C C C C C C C C 0.128267 -0.312720 -0.156248 -0.202311 -0.202293 0.024821 0.420836 0.392192 -0.050436 -0.050289 -0.039546 -0.039583 0.317027 -0.229715 0.00000 -1.44327267e+00 3.13690094e-02 1.32977301e+00 2.10935709e+02 1.35184382e-01 1.05338711e+02 -2.70602623e+00 -1.63853301e-01 7.52412854e+01 -49.7583 -13.7624 -5.5512 -2.7391 0.0005 0.0005 0.0007 16.0605 34.3515 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -49.7077 10.5994 34.3449 56.6701 64.8448 107.5145 168.8996 188.3326 215.8251 305.3982 373.6406 381.7777 411.6918 481.5793 504.0198 521.0326 562.5854 623.2690 627.9355 656.8741 674.4005 728.2569 759.0097 799.8074 830.9259 834.8043 856.9848 883.9702 981.1908 987.6171 1000.0026 1038.5202 1090.1495 1101.4440 1134.5927 1155.0617 1181.7999 1219.9097 1233.3560 1282.9015 1365.9017 1403.2061 1412.9321 1417.1176 1468.8779 1599.6619 1605.1415 1701.4477 3061.1921 3135.2050 3169.3428 3169.7211 3189.2597 3192.0410 7.7661 5.9541 13.4849 3.3634 8.9520 10.3769 13.8525 10.3302 8.9809 7.4119 10.8739 5.8682 2.9237 3.7559 5.0343 3.3413 7.2691 7.1780 6.8338 5.3484 4.6582 5.9806 6.1902 7.3676 1.4865 1.3984 2.6543 3.2122 1.3514 1.3648 2.9732 3.9675 3.2789 1.2550 1.1660 1.5940 2.3457 6.7864 1.5150 1.2620 7.8314 9.4367 1.0956 4.3982 2.4334 6.5117 8.4300 11.2973 1.0574 1.1058 1.0902 1.0899 1.0962 1.0974 0.0113 0.0004 0.0094 0.0064 0.0222 0.0707 0.2328 0.2159 0.2465 0.4073 0.8944 0.5039 0.2920 0.5132 0.7535 0.5344 1.3555 1.6429 1.5876 1.3597 1.2483 1.8688 2.1011 2.7768 0.6047 0.5742 1.1485 1.4789 0.7665 0.7843 1.7518 2.5212 2.2959 0.8970 0.8844 1.2530 1.9302 5.9504 1.3578 1.2238 8.6085 10.9475 1.2886 5.2040 3.0934 9.8175 12.7968 19.2691 5.8379 6.4042 6.4519 6.4518 6.5695 6.5882 0.5806 1.1094 0.7754 3.1670 0.0373 1.8004 2.4557 3.9234 5.7332 0.8734 4.0190 3.0088 0.0081 14.0134 0.6881 0.3799 10.4976 0.1852 1.4727 18.8068 46.9271 10.1048 3.0725 12.1644 12.1010 6.4649 68.5606 138.7404 4.2585 0.0330 51.8405 739.0162 17.1849 20.4269 1.2345 160.5966 46.4344 292.5842 4.1167 1.5202 93.2562 0.8761 46.4318 47.2943 54.3823 92.5261 6.7323 131.8286 11.4930 0.2805 1.9072 0.8183 0.3921 6.1031 53 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.00 -0.01 0.00 0.00 -0.25 0.00 0.00 0.45 -0.01 -0.07 0.05 -0.08 0.07 0.05 0.07 0.00 0.03 0.00 0.00 -0.15 0.00 0.00 -0.03 0.00 -0.10 -0.12 -0.16 0.10 -0.12 0.17 -0.10 -0.06 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