Gaussian 09 GINC-KIMIK2027 CBGUSER 000149411 EM64L-G09RevD.01 30-Jul-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 268.99556999999993 0 1 AuxInfo=1/0/N:12,8,9,6,7,11,10,5,1,4,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:20IOO1NC3C3C3C3C3C3C3CHHHHHHHH/rB:;;s2;s4;s5;s5;s6;s7;s1s8s9;s3s4;s11;s6;s7;s8;s9;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1516.inp" -scrdir="/scratch/" chk=000149411.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 000149411 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 127 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 126.9004000 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 1.0078250 1.0078250 5 0 0 2 0 0 0 0 0 0 0 0 1 1 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 4 5 5 6 6 7 7 8 8 9 9 11 12 12 12 10 4 20 11 5 11 6 7 8 13 9 14 10 15 10 16 12 17 18 19 2.0774 1.4225 0.9728 1.2311 1.395 1.4027 1.395 1.3948 1.3948 1.0847 1.3948 1.087 1.3949 1.0872 1.395 1.0871 1.5137 1.0935 1.0935 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 2 2 5 4 4 6 5 5 8 5 5 9 6 6 10 7 7 10 1 1 8 3 3 4 11 11 11 17 17 18 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 20 5 11 11 6 7 7 8 13 13 9 14 14 10 15 15 10 16 16 8 9 9 4 12 12 17 18 19 18 19 19 99.9541 123.1969 113.6058 123.1973 120.0001 120.0011 119.9988 120.0023 123.0195 116.8721 119.9992 121.041 118.9593 119.9984 118.8476 121.1491 120.0033 118.81 121.1867 119.9926 120.0095 119.998 125.4188 118.6723 115.9087 110.1248 110.0882 109.6039 110.1156 108.4139 108.4548 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D39 D40 20 20 2 2 11 11 2 2 5 5 4 4 7 7 4 4 6 6 5 5 13 13 5 5 14 14 6 6 15 15 7 7 16 16 3 3 3 4 4 4 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 4 4 5 5 5 5 11 11 11 11 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 5 11 6 7 6 7 3 12 3 12 8 13 8 13 9 14 9 14 10 15 10 15 10 16 10 16 1 9 1 9 1 8 1 8 17 18 19 17 18 19 82.0793 -97.9273 -149.9993 29.9828 30.0079 -150.0099 179.8449 0.0067 -0.1617 -179.9999 179.9961 3.8604 0.0139 -176.1218 -179.9811 0.2773 0.001 -179.7406 -0.0094 -179.2104 176.3586 -2.8424 -0.0205 -179.9348 179.7265 -0.1878 179.9994 -0.0101 -0.8184 179.1721 -179.9845 0.0251 -0.0723 179.9372 119.9516 -118.4463 0.7665 -60.1987 61.4034 -179.3837 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 101 120 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= 3828 NPrTT= 19371 LenC2= 3666 LenP2D= 12964. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 137 RedAO= T EigKep= 7.07D-04 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00254 0.00575 0.01012 0.01080 0.01634 0.02050 0.02116 0.02156 0.02157 0.02157 0.02159 0.02162 0.02192 0.02247 0.03667 0.07060 0.07499 0.14564 0.15560 0.15809 0.15997 0.16001 0.16079 0.16258 0.16621 0.18478 0.21943 0.22713 0.23374 0.24357 0.24996 0.25004 0.26528 0.27914 0.31856 0.34414 0.34474 0.34588 0.35142 0.35150 0.35287 0.35572 0.41075 0.42157 0.42594 0.44619 0.44987 0.46397 0.46480 0.46805 0.49012 0.53047 0.55483 0.88007 RFO step: Lambda=-2.53651747D-07. 1 2 3 0.00233331 0.00000438 0.00000000 0.00000262 0.00000076 0.00000076 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 D39 D40 4.06927 2.74997 1.88895 2.38907 2.71138 2.67064 2.68897 2.68369 2.66555 2.06004 2.66629 2.06400 2.66658 2.06653 2.66599 2.06705 2.87228 2.08392 2.08810 2.07860 1.83692 2.00639 2.01072 2.24760 2.11905 2.07673 2.08721 2.08921 2.09407 2.09976 2.10059 2.09369 2.08851 2.09946 2.07760 2.10612 2.08900 2.08553 2.10862 2.08886 2.09345 2.10087 2.10911 2.15257 2.02141 1.94296 1.94872 1.87672 1.87065 1.92121 1.90366 1.50125 -1.82728 -3.04169 0.07864 0.31731 -2.84555 -3.04981 0.10625 -0.12607 3.02999 3.11513 -0.04511 -0.00507 3.11787 -3.11266 0.05925 0.00806 -3.10322 -0.00274 3.13941 -3.12561 0.01653 -0.00320 -3.13600 3.10816 -0.02464 -3.13804 0.00767 0.00299 -3.13448 3.14104 -0.00468 -0.00946 3.12800 2.15050 -2.04275 0.04481 -1.00596 1.08398 -3.11164 0.00002 -0.00001 0.00000 0.00012 0.00008 -0.00005 -0.00005 -0.00003 0.00000 -0.00001 -0.00003 0.00000 -0.00005 -0.00002 -0.00003 -0.00002 -0.00004 -0.00004 0.00002 -0.00001 -0.00003 -0.00006 0.00005 0.00001 0.00001 -0.00007 0.00006 -0.00002 -0.00002 0.00005 -0.00003 -0.00001 0.00005 -0.00004 0.00003 0.00001 -0.00003 0.00004 -0.00001 -0.00002 -0.00004 0.00007 -0.00003 -0.00007 0.00009 0.00005 -0.00007 0.00005 0.00001 -0.00001 -0.00002 -0.00003 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00003 0.00002 -0.00002 0.00004 0.00003 0.00000 0.00023 -0.00022 0.00023 0.00017 0.00027 -0.00026 -0.00001 0.00017 0.00001 0.00003 -0.00010 -0.00001 -0.00010 0.00000 0.00003 0.00000 -0.00018 0.00000 0.00002 0.00002 0.00010 -0.00036 0.00035 0.00034 0.00006 -0.00002 -0.00004 0.00009 -0.00023 0.00014 -0.00001 -0.00022 0.00024 -0.00015 0.00015 0.00000 -0.00008 0.00013 -0.00005 -0.00010 -0.00010 0.00019 -0.00020 0.00044 -0.00025 -0.00017 -0.00024 0.00026 -0.00008 0.00023 0.00000 -0.00078 0.00102 0.00007 0.00013 -0.00200 -0.00194 0.00011 0.00002 0.00211 0.00201 -0.00011 -0.00065 -0.00016 -0.00071 0.00002 -0.00019 0.00007 -0.00013 0.00017 0.00018 0.00073 0.00073 0.00001 -0.00002 0.00021 0.00018 -0.00029 -0.00009 -0.00030 -0.00009 0.00020 -0.00001 0.00023 0.00002 0.00188 0.00151 0.00153 0.00197 0.00160 0.00163 0.00000 -0.00002 -0.00009 0.00004 -0.00002 -0.00006 -0.00010 -0.00011 0.00001 -0.00002 0.00000 0.00001 -0.00004 -0.00005 -0.00004 -0.00003 0.00001 -0.00011 0.00008 -0.00004 0.00005 0.00007 0.00026 -0.00003 0.00006 -0.00029 0.00024 -0.00013 -0.00004 0.00017 -0.00012 0.00002 0.00009 -0.00006 0.00002 0.00004 -0.00006 0.00011 -0.00005 -0.00001 -0.00012 0.00013 0.00001 -0.00047 0.00045 0.00055 -0.00041 0.00008 0.00011 0.00004 -0.00039 -0.00192 -0.00041 0.00005 0.00010 -0.00174 -0.00170 -0.00044 -0.00048 0.00134 0.00130 -0.00029 -0.00020 -0.00033 -0.00024 0.00021 0.00032 0.00025 0.00036 0.00011 0.00009 0.00002 0.00000 0.00005 -0.00003 -0.00006 -0.00013 0.00026 0.00020 0.00027 0.00021 -0.00034 -0.00027 -0.00026 -0.00019 0.00304 0.00328 0.00261 0.00309 0.00333 0.00265 0.00023 -0.00024 0.00014 0.00021 0.00025 -0.00032 -0.00011 0.00006 0.00002 0.00001 -0.00010 0.00000 -0.00014 -0.00005 -0.00001 -0.00003 -0.00017 -0.00011 0.00011 -0.00002 0.00015 -0.00028 0.00062 0.00031 0.00012 -0.00031 0.00020 -0.00004 -0.00027 0.00031 -0.00013 -0.00020 0.00033 -0.00021 0.00018 0.00004 -0.00014 0.00024 -0.00010 -0.00011 -0.00021 0.00033 -0.00018 -0.00002 0.00021 0.00038 -0.00065 0.00034 0.00004 0.00027 -0.00039 -0.00270 0.00061 0.00013 0.00023 -0.00374 -0.00364 -0.00033 -0.00047 0.00345 0.00332 -0.00040 -0.00085 -0.00049 -0.00095 0.00023 0.00013 0.00032 0.00023 0.00028 0.00027 0.00075 0.00074 0.00006 -0.00004 0.00015 0.00004 -0.00003 0.00011 -0.00002 0.00012 -0.00014 -0.00028 -0.00003 -0.00017 0.00492 0.00479 0.00414 0.00506 0.00493 0.00428 4.06950 2.74974 1.88910 2.38929 2.71163 2.67032 2.68886 2.68375 2.66557 2.06005 2.66619 2.06401 2.66644 2.06648 2.66598 2.06702 2.87211 2.08381 2.08820 2.07859 1.83708 2.00611 2.01134 2.24791 2.11917 2.07642 2.08741 2.08916 2.09380 2.10007 2.10046 2.09350 2.08884 2.09925 2.07778 2.10616 2.08885 2.08578 2.10852 2.08875 2.09323 2.10120 2.10893 2.15255 2.02162 1.94334 1.94808 1.87706 1.87068 1.92148 1.90327 1.49855 -1.82667 -3.04156 0.07887 0.31357 -2.84919 -3.05014 0.10578 -0.12262 3.03330 3.11474 -0.04597 -0.00556 3.11692 -3.11244 0.05938 0.00838 -3.10299 -0.00246 3.13968 -3.12487 0.01727 -0.00314 -3.13605 3.10831 -0.02459 -3.13807 0.00778 0.00297 -3.13437 3.14091 -0.00496 -0.00949 3.12783 2.15542 -2.03796 0.04895 -1.00090 1.08891 -3.10737 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000119 0.000034 0.008630 0.002334 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.214114e-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 4 5 5 6 6 7 7 8 8 9 9 11 12 12 12 10 4 20 11 5 11 6 7 8 13 9 14 10 15 10 16 12 17 18 19 2.1534 1.4552 0.9996 1.2642 1.4348 1.4132 1.4229 1.4201 1.4106 1.0901 1.4109 1.0922 1.4111 1.0936 1.4108 1.0938 1.5199 1.1028 1.105 1.0999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 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 4 2 2 5 4 4 6 5 5 8 5 5 9 6 6 10 7 7 10 1 1 8 3 3 4 11 11 11 17 17 18 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 20 5 11 11 6 7 7 8 13 13 9 14 14 10 15 15 10 16 16 8 9 9 4 12 12 17 18 19 18 19 19 105.2479 114.9577 115.206 128.778 121.4126 118.9881 119.5882 119.7028 119.9813 120.3072 120.3548 119.9599 119.6627 120.2902 119.0379 120.6719 119.6907 119.4921 120.8153 119.6828 119.9457 120.371 120.8433 123.333 115.8181 111.3233 111.6535 107.5281 107.1803 110.0774 109.0717 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 D38 D39 20 20 2 2 11 11 2 2 5 5 4 4 7 7 4 4 6 6 5 5 13 13 5 5 14 14 6 6 15 15 7 7 16 16 3 3 3 4 4 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 4 4 5 5 5 5 11 11 11 11 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 5 11 6 7 6 7 3 12 3 12 8 13 8 13 9 14 9 14 10 15 10 15 10 16 10 16 1 9 1 9 1 8 1 8 17 18 19 17 18 86.015 -104.6955 -174.2759 4.5056 18.1804 -163.038 -174.7412 6.0874 -7.2232 173.6054 178.484 -2.5848 -0.2903 178.6408 -178.3424 3.3945 0.4617 -177.8013 -0.1569 179.8748 -179.0845 0.9473 -0.1835 -179.6797 178.0847 -1.4115 -179.7963 0.4396 0.1714 -179.5927 179.9685 -0.268 -0.5421 179.2214 123.2145 -117.0409 2.5674 -57.6371 62.1075 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 268.99556999999993 AuxInfo=1/0/N:12,8,9,6,7,11,10,5,1,4,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:20IOO1NC3C3C3C3C3C3C3CHHHHHHHH/rB:;;s2;s4;s5;s5;s6;s7;s1s8s9;s3s4;s11;s6;s7;s8;s9;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 7.140948 0.000000 6.978239 3.540475 0.000000 6.262152 1.422525 2.341989 0.000000 4.867123 2.478456 2.884693 1.395029 0.000000 4.340997 3.689430 2.792991 2.416203 1.394960 0.000000 4.341253 2.937628 4.185235 2.416100 1.394826 2.416011 0.000000 3.026229 4.854660 4.058836 3.690678 2.416056 1.394829 2.789811 0.000000 3.026557 4.310979 5.117594 3.690540 2.415884 2.789668 1.394807 2.416020 0.000000 2.077372 5.104365 5.066421 4.184780 2.789751 2.415916 2.416044 1.394853 1.394955 0.000000 7.127467 2.364169 1.231111 1.402722 2.461009 2.926430 3.670878 4.299950 4.837433 5.090005 0.000000 8.587901 2.634383 2.365387 2.472713 3.793726 4.404092 4.848056 5.788793 6.133306 6.528493 1.513674 0.000000 5.142168 4.027860 2.281317 2.701043 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2.184180 1.104972 4.787353 5.015270 7.115705 7.272322 1.776769 0.000000 9.514665 3.785830 2.546375 3.386849 4.679353 5.151898 5.818695 6.554570 7.092024 7.401466 2.127713 1.099948 4.655001 5.883292 7.117854 7.979409 1.805210 1.795863 0.000000 7.277221 0.999590 4.069362 1.970274 2.801180 4.072398 3.002062 5.126798 4.332377 5.230201 2.927974 3.130333 4.479494 2.588834 6.101454 4.885230 3.195334 2.805730 4.207364 0.000000 2.3730592 0.1883390 0.1750963 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= 136 136 136 136 136 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 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= 3828 NPrTT= 19371 LenC2= 3658 LenP2D= 12858. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 137 RedAO= T EigKep= 7.41D-04 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 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= 136 136 136 136 136 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -525.294540668028 -525.004028918462 0.290511749566 -525.370571349317 -0.366542430855 -525.547747299217 -0.177175949900 -525.554973363582 -0.007226064365 -525.559762495188 -0.004789131606 -525.560179336747 -0.000416841559 -525.560231163090 -0.000051826343 -525.560240565638 -0.000009402548 -525.560241389871 -0.000000824233 -525.560241532543 -0.000000142672 -525.560241558347 -0.000000025804 -525.560241560172 -0.000000001825 -525.560241560271 -0.000000000099 -525.560241560288 -0.000000000017 -525.560241560282 0.000000000005 -525.560241560 16 5.158938369963e+02 -2.504747405277e+03 8.220477110649e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=46074839. IVT= 76541 IEndB= 76541 NGot= 939524096 MDV= 894763225 LenX= 894763225 LenY= 894744015 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= 9453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -6.58487399e-01 1.00751843e+00 -9.68129713e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 53 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.023929829 -0.003333061 0.000678595 0.010415097 0.014383016 0.013353273 0.024860472 -0.041596012 0.011142260 -0.022648045 -0.032806682 0.008861950 0.002608335 0.012085119 0.000379072 0.004449886 -0.017148282 -0.011743490 0.002572907 0.013427518 0.003496818 0.001674618 -0.007628663 -0.001367347 0.004146471 0.011030287 0.002574836 -0.002524454 0.000141035 0.001062363 -0.033136277 0.022728825 -0.003444036 -0.001590501 0.005027225 0.000475722 -0.005898626 -0.000766197 0.002527954 -0.004130320 0.003298312 0.000739852 0.002377842 -0.003622951 -0.000991716 0.003852301 0.002899890 0.001085826 -0.003607395 0.007777822 0.000117602 -0.005406195 0.006224491 -0.004685471 0.001703309 -0.005259900 0.000596542 -0.003649253 0.013138209 -0.024860605 0.041596012 0.012250939 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -525.577833770410 -525.577910154979 -0.000076384569 -525.577908764772 0.000001390207 -525.577910866380 -0.000002101608 -525.577911045430 -0.000000179049 -525.577911099995 -0.000000054565 -525.577911100432 -0.000000000438 -525.577911100559 -0.000000000127 -525.577911100570 -0.000000000010 -525.577911100576 -0.000000000006 -525.577911101 10 5.151485047519e+02 -2.482973260987e+03 8.116424661728e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=46074839. IVT= 76541 IEndB= 76541 NGot= 939524096 MDV= 894763225 LenX= 894763225 LenY= 894744015 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= 9453 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 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 -18.842208 -18.757673 -14.106041 -10.025760 -9.973561 -9.958906 -9.928654 -9.925913 -9.925892 -9.919662 -9.911757 -1.032167 -0.963317 -0.834655 -0.788619 -0.718278 -0.696243 -0.678137 -0.635023 -0.585507 -0.568903 -0.539864 -0.516266 -0.447450 -0.444938 -0.428463 -0.422397 -0.409356 -0.393738 -0.389910 -0.374609 -0.362192 -0.352961 -0.332677 -0.325372 -0.320594 -0.296598 -0.287693 -0.244554 -0.241437 -0.238151 -0.222268 -0.203028 -0.069018 -0.068572 -0.055197 -0.031122 -0.024187 0.031382 0.039034 0.046617 0.050691 0.084712 0.088750 0.102691 0.122121 0.145892 0.149370 0.156256 0.165396 0.170131 0.173344 0.192760 0.206327 0.227339 0.244417 0.255438 0.261845 0.266503 0.279794 0.286574 0.298434 0.318524 0.326002 0.341751 0.344679 0.356813 0.364120 0.381556 0.389199 0.391688 0.409032 0.415826 0.422802 0.427066 0.444190 0.465313 0.475282 0.483048 0.522672 0.566427 0.591111 0.602897 0.608481 0.620966 0.638764 0.665450 0.667661 0.742328 0.756855 0.764731 0.776026 0.803970 0.831139 0.851711 0.877405 0.914894 0.929217 0.947213 0.950888 0.971743 1.000380 1.021348 1.058748 1.061828 1.069008 1.100332 1.184709 1.239320 1.271118 1.343408 1.389875 1.437191 1.590892 1.667293 12.858849 22.266157 22.390449 22.523356 22.552011 22.605448 22.611079 22.675435 22.755665 31.451196 41.417026 41.526211 29.118351 29.117294 22.046684 15.958325 15.956730 15.957703 15.955251 15.953807 15.955887 15.954473 15.954974 2.411646 2.616074 2.164389 1.700560 1.557238 1.618535 1.346448 0.999802 1.558695 1.531745 1.846533 1.364535 1.535305 1.555488 1.312744 1.423609 1.317152 1.338841 1.396727 1.560440 1.432649 1.563737 1.394218 1.385464 1.229412 2.350874 1.472633 1.154815 1.128204 0.584261 2.391898 1.400103 1.522504 1.533888 1.392058 2.780113 1.955475 1.789999 0.349529 0.265741 0.341099 1.617750 1.678453 1.287813 1.576597 1.239573 1.361560 1.189328 1.307422 1.327067 1.216116 1.787050 1.087303 1.350837 1.216666 1.230391 1.769317 1.358618 1.751093 1.419987 1.300573 1.447811 1.346687 1.735899 1.966292 1.572721 1.479453 2.097065 2.170276 1.936155 1.781076 2.139156 1.650679 1.865122 2.111726 1.761886 2.079385 3.093612 2.373238 2.486625 2.266105 2.580794 2.541968 2.376696 2.304033 2.477144 2.370272 2.453821 2.029930 1.811677 2.484596 2.480415 2.722805 2.903357 2.724960 2.763277 2.340224 2.716229 2.788681 2.958372 2.780449 2.875458 2.797608 2.551531 2.398145 2.497042 2.485930 2.605626 2.663175 2.806396 3.977730 3.293574 4.694290 5.059579 2.835887 57.398200 57.405528 57.380270 57.407384 57.385638 57.387699 57.396188 57.381701 80.069367 105.850967 105.845589 5.151485047519D+02 PT1116S 2017-07-30T16:59:02.000+02:00 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 N C C C C C C C C H H H H H H H H 0.124371 -0.350410 -0.220305 -0.212003 0.474362 -0.317683 -0.401603 -0.148021 -0.116256 -0.419289 0.184196 -0.758791 0.289536 0.275523 0.254257 0.252567 0.257730 0.213304 0.253735 0.364781 0.00000 -9.95891 -9.92865 -9.92591 -9.92589 -9.91966 -9.91176 -1.03217 -0.96332 -0.83465 -0.78862 -0.71828 -0.69624 -0.67814 -0.63502 -0.58551 -0.56890 -0.53986 -0.51627 -0.44745 -0.44494 -0.42846 -0.42240 -0.40936 -0.39374 -0.38991 -0.37461 -0.36219 -0.35296 -0.33268 -0.32537 -0.32059 -0.29660 -0.28769 -0.24455 -0.24144 -0.23815 -0.22227 -0.20303 -0.06902 -0.06857 -0.05520 -0.03112 -0.02419 0.03138 0.03903 0.04662 0.05069 0.08471 0.08875 0.10269 0.12212 0.14589 0.14937 0.15626 0.16540 0.17013 0.17334 0.19276 0.20633 0.22734 0.24442 0.25544 0.26185 0.26650 0.27979 0.28657 0.29843 0.31852 0.32600 0.34175 0.34468 0.35681 0.36412 0.38156 0.38920 0.39169 0.40903 0.41583 0.42280 0.42707 0.44419 0.46531 0.47528 0.48305 0.52267 0.56643 0.59111 0.60290 0.60848 0.62097 0.63876 0.66545 0.66766 0.74233 0.75686 0.76473 0.77603 0.80397 0.83114 0.85171 0.87741 0.91489 0.92922 0.94721 0.95089 0.97174 1.00038 1.02135 1.05875 1.06183 1.06901 1.10033 1.18471 1.23932 1.27112 1.34341 1.38987 1.43719 1.59089 1.66729 12.85885 22.26616 22.39045 22.52336 22.55201 22.60545 22.61108 22.67544 22.75566 31.45120 41.41703 41.52621 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 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 -18.84221 -18.75767 -14.10604 -10.02576 -9.97356 -9.95891 -9.92865 -9.92591 -9.92589 -9.91966 -9.91176 -1.03217 -0.96332 -0.83465 -0.78862 -0.71828 -0.69624 -0.67814 -0.63502 -0.58551 -0.56890 -0.53986 -0.51627 -0.44745 -0.44494 -0.42846 -0.42240 -0.40936 -0.39374 -0.38991 -0.37461 -0.36219 -0.35296 -0.33268 -0.32537 -0.32059 -0.29660 -0.28769 -0.24455 -0.24144 -0.23815 -0.22227 -0.20303 -0.06902 -0.06857 -0.05520 -0.03112 -0.02419 0.03138 0.03903 0.04662 0.05069 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0.11392 0.14957 0.04031 -0.08044 -0.11879 0.13924 -0.02706 -0.06143 -0.15758 0.13017 0.07850 0.18018 0.14027 -0.07688 0.06363 0.02895 -0.08307 -0.00219 0.06094 0.12508 -0.12402 -0.03648 0.06708 0.00070 -0.03685 -0.21164 -0.17658 -0.18472 0.06144 -0.82048 -0.54154 -0.36662 0.94230 0.53882 -1.21045 0.63315 0.15312 0.02796 0.09039 -0.09167 0.28913 0.42533 0.15371 0.23377 -0.13214 -0.16722 0.09357 -0.01145 0.07112 0.09092 0.08908 -0.28576 -0.14261 -0.05594 0.08644 -0.14034 -0.06099 -0.01377 0.01087 0.01132 0.00326 0.00916 0.01328 0.02266 0.00024 0.00210 -0.03440 -0.00526 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 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 H 1S 2S 14 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.03581 0.95868 0.70649 1.06677 1.05914 0.30004 0.83899 0.85728 0.00764 0.03912 0.03137 1.13254 0.85920 0.96646 0.94040 1.34517 0.91639 1.11243 0.49026 0.25473 0.35531 1.13253 0.85918 0.97444 0.86654 1.31126 1.03992 1.02379 0.42966 0.22887 0.38743 1.15937 0.83084 0.83858 0.73807 0.97112 0.80414 1.22355 0.11262 0.07481 0.43933 1.17439 0.81410 0.76600 0.32197 0.79294 0.95551 0.82394 -0.11714 -0.15660 0.19527 1.17437 0.81407 0.75514 0.54615 0.92445 0.92822 0.76718 0.05493 0.13192 0.23104 1.17435 0.81410 0.74996 0.54368 0.91171 0.92900 0.78444 0.07484 0.17059 0.24634 1.17441 0.81406 0.75725 0.52987 0.91228 0.93190 0.76527 -0.07934 0.11566 0.21873 1.17440 0.81410 0.75700 0.51858 0.91777 0.92219 0.77010 -0.03803 0.07444 0.21826 1.17454 0.81403 0.74594 0.67527 0.77069 0.93172 0.82014 0.07372 0.08999 0.27828 1.17460 0.81414 0.79927 0.24162 0.89280 0.84069 0.73082 0.07252 0.05545 0.16305 1.17418 0.81430 0.72651 0.71207 0.85808 0.95044 0.93131 0.15071 0.22234 0.21135 0.50431 0.18395 0.51097 0.21490 0.51299 0.23688 0.51336 0.23756 0.50255 0.23524 0.50479 0.26737 0.50514 0.24195 0.47942 0.15204 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 N C C C C C C C C H H H H H H H H 0.098683 -0.372888 -0.253626 -0.192421 0.429610 -0.327471 -0.399002 -0.140082 -0.128818 -0.374325 0.215055 -0.751303 0.311743 0.274135 0.250120 0.249078 0.262211 0.227841 0.252919 0.368540 0.00000 -8.85363852e-01 1.26922290e+00 -6.53883461e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2504 3.2260 -1.6620 4.2701 -82.0698 -83.1345 -85.8151 -6.5966 3.7677 -1.9805 1.6033 0.5386 -2.1419 -6.5966 3.7677 -1.9805 -238.5987 35.2527 6.3742 -49.0964 18.1025 -2.6125 -81.6267 9.2490 -6.1075 10.6576 -4542.0700 -584.8508 -126.0699 5.3253 7.2772 -5.1256 -22.7193 -6.8434 -21.9647 -925.7263 -843.8866 -119.0822 -15.0405 14.4873 2.1339 0 -525.5779111 6.226E-9 6.263E-5 1.1920195,0.4004489,-1.5924683,-4.9043845,2.8011906,-1.4724235 C01 [X(C8H8I1N1O2)] -0.8853639 1.2692229 -0.6538835 @ 0.000015461 -0.000020895 -0.000008880 0.000015816 0.000014594 0.000007655 0.000002694 -0.000111141 0.000000780 -0.000132372 -0.000034642 0.000071938 0.000183778 -0.000065572 -0.000030794 -0.000014300 0.000014374 -0.000033730 -0.000003137 0.000017160 0.000005381 0.000062001 -0.000023667 0.000004288 0.000025329 0.000004025 0.000002028 -0.000146271 -0.000025869 -0.000012799 -0.000014149 0.000267500 -0.000106810 0.000034196 -0.000064161 0.000164336 -0.000035193 0.000019301 0.000031477 -0.000015783 -0.000017201 0.000007577 -0.000011685 0.000010360 -0.000011870 0.000018961 -0.000041412 0.000001189 -0.000010558 0.000015812 -0.000046054 0.000013131 -0.000010157 -0.000039019 -0.000023885 0.000046897 -0.000010919 0.000035966 0.000004694 0.000004226 268.99556999999993 AuxInfo=1/0/N:12,8,9,6,7,11,10,5,1,4,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:20IOO1NC3C3C3C3C3C3C3CHHHHHHHH/rB:;;s2;s4;s5;s5;s6;s7;s1s8s9;s3s4;s11;s6;s7;s8;s9;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000149411 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C8H8INO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 268.99556999999993 0 1 AuxInfo=1/0/N:12,8,9,6,7,11,10,5,1,4,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:20IOO1NC3C3C3C3C3C3C3CHHHHHHHH/rB:;;s2;s4;s5;s5;s6;s7;s1s8s9;s3s4;s11;s6;s7;s8;s9;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2469.inp" -scrdir="/scratch/" chk=000149411-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 000149411 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 127 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 126.9004000 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 1.0078250 1.0078250 5 0 0 2 0 0 0 0 0 0 0 0 1 1 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| 0.000278 0.000060 0.018647 0.006204 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.497902e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 630.6043843340 137 315 137 43 43 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 0 268.99556999999993 AuxInfo=1/0/N:12,8,9,6,7,11,10,5,1,4,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:20IOO1NC3C3C3C3C3C3C3CHHHHHHHH/rB:;;s2;s4;s5;s5;s6;s7;s1s8s9;s3s4;s11;s6;s7;s8;s9;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 7.129537 0.000000 7.279420 3.598145 0.000000 6.414954 1.455224 2.329720 0.000000 4.980756 2.436874 2.963471 1.434801 0.000000 4.439549 3.767026 2.870019 2.492311 1.422943 0.000000 4.438396 2.740011 4.349266 2.459768 1.420147 2.457064 0.000000 3.104448 4.881256 4.213845 3.772957 2.450202 1.410550 2.823111 0.000000 3.108092 4.147919 5.332954 3.756703 2.456170 2.835853 1.410941 2.448374 0.000000 2.153365 5.031865 5.273530 4.261667 2.827405 2.447182 2.439867 1.411095 1.410783 0.000000 7.403449 2.422112 1.264242 1.413243 2.568240 3.085353 3.797916 4.488672 5.007676 5.280822 0.000000 8.822488 2.699205 2.453645 2.485662 3.874094 4.583572 4.894776 5.980541 6.224846 6.677611 1.519945 0.000000 5.277544 4.161306 2.175268 2.730367 2.182533 1.090126 3.445490 2.174848 3.925864 3.435879 2.794350 4.296357 0.000000 5.276767 2.345117 4.861382 2.679574 2.181515 3.447594 1.092223 3.914950 2.170029 3.428076 4.061214 4.866444 4.349925 0.000000 3.174635 5.864401 4.638348 4.652417 3.436386 2.164018 3.916639 1.093561 3.442415 2.182068 5.155450 6.673436 2.491564 5.008419 0.000000 3.183846 4.754480 6.363118 4.627677 3.443147 3.929637 2.169520 3.443657 1.093837 2.183537 5.943205 7.057565 5.019600 2.490086 4.353228 0.000000 9.043826 2.569763 3.193956 2.776352 4.132939 5.036417 4.927537 6.374436 6.292874 6.907913 2.178374 1.102764 4.912786 4.711324 7.152600 7.020388 0.000000 9.162411 2.730234 3.167589 2.813967 4.218726 5.013767 5.136474 6.390199 6.489333 7.019081 2.184180 1.104973 4.787353 5.015270 7.115705 7.272323 1.776770 0.000000 9.514665 3.785830 2.546375 3.386849 4.679353 5.151898 5.818695 6.554570 7.092024 7.401466 2.127712 1.099949 4.655001 5.883292 7.117854 7.979409 1.805210 1.795863 0.000000 7.277221 0.999590 4.069362 1.970274 2.801180 4.072397 3.002062 5.126797 4.332377 5.230201 2.927974 3.130333 4.479494 2.588835 6.101454 4.885231 3.195334 2.805730 4.207364 0.000000 C8H8INO2 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 0 268.99556999999993 AuxInfo=1/0/N:12,8,9,6,7,11,10,5,1,4,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:20IOO1NC3C3C3C3C3C3C3CHHHHHHHH/rB:;;s2;s4;s5;s5;s6;s7;s1s8s9;s3s4;s11;s6;s7;s8;s9;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;; 2.3730593 0.1883390 0.1750963 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= 3828 NPrTT= 19371 LenC2= 3658 LenP2D= 12858. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 137 RedAO= T EigKep= 7.41D-04 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 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= 136 136 136 136 136 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -525.319384469887 -524.882264398855 0.437120071033 -525.309185066110 -0.426920667256 -525.521011238375 -0.211826172264 -525.566458783426 -0.045447545052 -525.575691126126 -0.009232342700 -525.577682817042 -0.001991690916 -525.577816350205 -0.000133533163 -525.577852252165 -0.000035901960 -525.577853303588 -0.000001051423 -525.577853555310 -0.000000251723 -525.577853594384 -0.000000039073 -525.577853600169 -0.000000005785 -525.577853600307 -0.000000000138 -525.577853600311 -0.000000000004 -525.577853600299 0.000000000012 -525.577853600 16 5.151485014539e+02 -2.482973196587e+03 8.116424571989e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=46075063. IVT= 76765 IEndB= 76765 NGot= 939524096 MDV= 894763001 LenX= 894763001 LenY= 894743791 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= 9453 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= 939523755 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=46004487. 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= 9453 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= 6.42D-15 1.59D-09 XBig12= 4.30D+02 1.05D+01. AX will form 63 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 6.42D-15 1.59D-09 XBig12= 8.92D+01 1.70D+00. 60 vectors produced by pass 2 Test12= 6.42D-15 1.59D-09 XBig12= 5.41D-01 1.56D-01. 60 vectors produced by pass 3 Test12= 6.42D-15 1.59D-09 XBig12= 4.95D-04 3.27D-03. 46 vectors produced by pass 4 Test12= 6.42D-15 1.59D-09 XBig12= 1.02D-07 4.41D-05. 8 vectors produced by pass 5 Test12= 6.42D-15 1.59D-09 XBig12= 1.12D-11 5.37D-07. 2 vectors produced by pass 6 Test12= 6.42D-15 1.59D-09 XBig12= 2.68D-15 5.03D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 299 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 222.666 -0.962 112.440 0.937 -1.123 51.600 357.926 -5.922 254.132 1.294 -3.951 78.423 (Enter /mnt/data/applications/G09/g09/l716.exe) PT710.700S 2017-07-30T17:02:13.000+02:00 -18.84221 -18.75767 -14.10604 -10.02576 -9.97356 -9.95891 -9.92865 -9.92591 -9.92589 -9.91966 -9.91176 -1.03217 -0.96332 -0.83465 -0.78862 -0.71828 -0.69624 -0.67814 -0.63503 -0.58551 -0.56890 -0.53986 -0.51627 -0.44745 -0.44494 -0.42846 -0.42240 -0.40936 -0.39374 -0.38991 -0.37461 -0.36219 -0.35296 -0.33268 -0.32537 -0.32060 -0.29660 -0.28769 -0.24455 -0.24144 -0.23813 -0.22227 -0.20303 -0.06902 -0.06857 -0.05519 -0.03112 -0.02419 0.03138 0.03903 0.04662 0.05069 0.08471 0.08875 0.10269 0.12212 0.14589 0.14937 0.15625 0.16542 0.17014 0.17334 0.19276 0.20635 0.22735 0.24442 0.25544 0.26185 0.26653 0.27980 0.28657 0.29846 0.31856 0.32602 0.34178 0.34469 0.35682 0.36412 0.38156 0.38920 0.39169 0.40903 0.41583 0.42282 0.42706 0.44419 0.46531 0.47528 0.48305 0.52266 0.56642 0.59111 0.60289 0.60847 0.62096 0.63875 0.66544 0.66765 0.74233 0.75685 0.76473 0.77603 0.80396 0.83114 0.85171 0.87741 0.91488 0.92920 0.94721 0.95089 0.97175 1.00039 1.02137 1.05874 1.06183 1.06901 1.10034 1.18471 1.23933 1.27112 1.34342 1.38989 1.43720 1.59089 1.66729 12.85881 22.26616 22.39045 22.52336 22.55201 22.60545 22.61108 22.67544 22.75567 31.45119 41.41702 41.52621 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 N C C C C C C C C H H H H H H H H 0.098676 -0.372879 -0.253654 -0.192505 0.429795 -0.327575 -0.398976 -0.140039 -0.128886 -0.374348 0.215129 -0.751300 0.311728 0.274114 0.250110 0.249091 0.262210 0.227845 0.252917 0.368546 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 I O O N C C C C C C C C 0.098676 -0.004333 -0.253654 -0.192505 0.429795 -0.015847 -0.124862 0.110071 0.120205 -0.374348 0.215129 -0.008328 0.00000 9.25694982e-01 1.20892998e+00 7.09956758e-01 2.22665511e+02 -9.61990890e-01 1.12440167e+02 9.36767961e-01 -1.12306014e+00 5.15995703e+01 -7.2416 -2.3154 -0.0005 0.0003 0.0004 3.5951 43.2703 52.1462 97.6387 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 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