Gaussian 09 GINC-KIMIK2125 CBGUSER 000071800 EM64L-G09RevD.01 8-Jun-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 297.0056699999999 0 1 AuxInfo=1/0/N:12,13,10,11,8,6,9,14,7,1,5,3,4,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,13.1,14.1/rA:22IO1OO1NC3C3CC3C3C3C3C3C3HHHHHHHH/rB:;;;;;s2s5s6;s5;s1s6;s6;s9;s10;s11s12;s3s4s8;s8;s8;s5;s10;s11;s12;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-835.inp" -scrdir="/scratch/" chk=000071800.chk nprocshared=8 mem=31GB #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 000071800 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 127 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 126.9004000 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 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 0 2 0 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 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 R21 R22 1 2 3 3 4 5 5 5 6 6 6 8 8 8 9 10 10 11 11 12 12 13 9 7 14 22 14 7 8 17 7 9 10 14 15 16 11 12 18 13 19 13 20 21 2.0939 1.2417 1.3583 0.9811 1.2218 1.3979 1.4452 1.0161 1.4583 1.3948 1.3949 1.4981 1.0931 1.0934 1.3949 1.3948 1.0873 1.3949 1.0872 1.395 1.086 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 7 7 8 7 7 9 2 2 5 5 5 5 14 14 15 1 1 6 6 6 12 9 9 13 10 10 13 11 11 12 3 3 4 3 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 22 8 17 17 9 10 10 5 6 6 14 15 16 15 16 16 6 11 11 12 18 18 13 19 19 13 20 20 12 21 21 4 8 8 111.8796 123.4119 118.9934 117.5871 122.7335 117.2673 119.999 122.8002 120.3382 116.8523 108.6531 107.7359 109.7954 109.8459 109.7993 110.9577 122.1213 117.8738 120.0045 120.0047 121.1185 118.8754 119.9965 121.3982 118.6053 119.9954 120.0143 119.9902 119.9999 120.0232 119.977 123.6073 109.9279 126.4647 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D41 D42 D43 D44 D45 D46 22 22 8 8 17 17 7 7 7 17 17 17 9 9 10 10 7 7 10 10 7 7 9 9 5 5 15 15 16 16 1 1 6 6 6 6 18 18 9 9 19 19 10 10 20 20 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 7 7 7 7 8 8 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 14 14 14 14 14 14 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 4 8 2 6 2 6 14 15 16 14 15 16 2 5 2 5 1 11 1 11 12 18 12 18 3 4 3 4 3 4 13 19 13 19 13 20 13 20 12 21 12 21 11 21 11 21 0.0028 -179.9731 0.001 -178.892 -178.9702 2.1369 -90.0004 151.0423 30.0963 88.9843 -29.9731 -150.9191 59.9936 -121.0846 -119.8299 59.0919 0.412 -179.8172 -179.7692 0.0016 179.8285 0.258 0.0 -179.5705 -179.0038 1.0212 -61.3804 118.6446 60.902 -119.073 179.7788 -0.1801 -0.0016 -179.9605 -0.0016 -179.9073 179.5785 -0.3272 0.0 179.9903 179.9601 -0.0497 0.0016 -179.9887 179.9073 -0.0829 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 112 132 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 22 22 22 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= 4950 NPrTT= 25279 LenC2= 4585 LenP2D= 15795. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 157 RedAO= T EigKep= 7.88D-04 NBF= 157 NBsUse= 157 1.00D-06 EigRej= -1.00D+00 NBFU= 157 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00126 0.00580 0.00677 0.01341 0.01731 0.01866 0.02048 0.02148 0.02155 0.02156 0.02158 0.02159 0.02166 0.02185 0.02205 0.04209 0.04782 0.06200 0.06550 0.09624 0.13391 0.14278 0.14770 0.15511 0.15981 0.16001 0.16022 0.16144 0.21972 0.22341 0.22403 0.23024 0.23790 0.24147 0.24492 0.25112 0.25954 0.26175 0.27748 0.34312 0.34422 0.34826 0.35013 0.35173 0.35267 0.35332 0.35709 0.39534 0.42198 0.43174 0.44821 0.45463 0.46315 0.46529 0.46730 0.47841 0.49237 0.51096 0.85431 0.90752 RFO step: Lambda=-4.98945391D-08. 1 2 3 0.00084195 0.00000101 0.00000000 0.00000097 0.00000081 0.00000081 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 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 D41 D42 D43 D44 D45 D46 4.07284 2.39638 2.62649 1.88105 2.36529 2.61634 2.75836 1.93646 2.85803 2.68132 2.68881 2.86519 2.09214 2.09321 2.67040 2.66446 2.07107 2.67132 2.06680 2.66846 2.06896 2.06954 1.92004 2.10154 2.12879 2.04814 2.15499 2.06375 2.06324 2.12324 2.16020 1.99931 1.90559 1.94612 1.94426 1.91258 1.91263 1.84172 2.13112 2.04331 2.10802 2.11821 2.07287 2.09167 2.09529 2.09344 2.09445 2.08667 2.09463 2.10187 2.09489 2.08430 2.10399 2.15418 1.93824 2.19076 0.00440 -3.13583 -0.00167 -3.11239 -3.03631 0.13615 -3.09452 1.07278 -0.97977 -0.05505 -2.17094 2.05969 0.86649 -2.30672 -2.22138 0.88860 0.09597 -3.08819 -3.09934 -0.00031 3.08413 -0.02623 -0.00660 -3.11696 -3.13370 0.00928 -0.99756 2.14543 1.01560 -2.12460 3.10911 -0.02947 0.00801 -3.13057 0.00573 -3.12980 3.11576 -0.01978 -0.00892 3.13301 3.12966 -0.01160 0.00212 -3.13981 3.13763 -0.00430 0.00000 0.00006 -0.00002 0.00001 0.00001 0.00000 -0.00003 0.00000 0.00001 0.00002 -0.00003 0.00003 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00005 0.00004 0.00000 -0.00003 0.00003 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00002 -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 -0.00006 0.00006 0.00003 0.00006 0.00001 -0.00005 -0.00006 -0.00004 0.00013 0.00003 -0.00005 0.00005 0.00004 0.00006 0.00000 -0.00004 0.00004 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00009 -0.00008 -0.00012 0.00011 -0.00011 0.00018 -0.00007 -0.00005 0.00015 -0.00009 0.00001 0.00029 -0.00030 -0.00023 0.00023 0.00001 0.00009 -0.00010 0.00000 0.00009 -0.00010 0.00001 0.00002 -0.00008 0.00005 -0.00003 -0.00004 0.00006 -0.00002 -0.00004 0.00006 0.00006 -0.00011 0.00005 0.00021 0.00009 -0.00034 -0.00037 0.00060 0.00057 0.00157 0.00167 0.00167 0.00067 0.00077 0.00077 -0.00058 -0.00056 -0.00066 -0.00063 -0.00024 -0.00035 -0.00016 -0.00026 0.00026 0.00042 0.00019 0.00035 0.00028 0.00015 0.00050 0.00037 0.00050 0.00037 0.00007 0.00010 0.00017 0.00019 -0.00003 0.00003 -0.00018 -0.00012 0.00000 0.00002 -0.00002 -0.00001 -0.00007 -0.00008 -0.00014 -0.00015 0.00005 0.00001 0.00006 0.00000 -0.00004 0.00012 -0.00005 0.00003 -0.00008 0.00005 -0.00003 0.00003 -0.00008 -0.00002 0.00004 0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00014 -0.00014 0.00010 -0.00006 -0.00005 0.00001 0.00005 0.00011 -0.00004 -0.00007 0.00006 -0.00004 0.00013 0.00015 -0.00022 -0.00008 0.00017 -0.00010 -0.00007 -0.00001 0.00003 -0.00001 0.00003 -0.00001 -0.00002 0.00000 -0.00003 0.00003 0.00000 -0.00002 0.00002 -0.00007 0.00000 0.00007 0.00018 0.00043 -0.00035 -0.00038 0.00082 0.00079 0.00086 0.00066 0.00071 -0.00025 -0.00045 -0.00040 -0.00088 -0.00085 -0.00119 -0.00116 -0.00040 -0.00018 -0.00009 0.00012 0.00022 0.00020 -0.00007 -0.00009 0.00114 0.00139 0.00122 0.00147 0.00108 0.00133 0.00008 0.00005 -0.00014 -0.00017 0.00003 0.00000 0.00005 0.00002 0.00009 0.00009 0.00012 0.00012 -0.00004 -0.00004 -0.00001 -0.00001 -0.00001 0.00007 0.00008 0.00005 -0.00003 0.00008 -0.00011 -0.00001 0.00006 0.00009 -0.00008 0.00008 -0.00004 0.00004 0.00004 -0.00002 0.00004 -0.00002 0.00001 0.00002 -0.00001 0.00000 0.00005 -0.00023 -0.00001 0.00005 -0.00017 0.00020 -0.00001 0.00006 0.00010 -0.00016 0.00007 0.00025 -0.00017 -0.00009 0.00001 -0.00008 0.00026 -0.00019 -0.00006 0.00007 -0.00008 0.00000 0.00005 -0.00009 0.00004 -0.00003 -0.00007 0.00009 -0.00002 -0.00006 0.00008 -0.00001 -0.00011 0.00012 0.00039 0.00051 -0.00069 -0.00075 0.00141 0.00136 0.00243 0.00234 0.00238 0.00042 0.00032 0.00037 -0.00146 -0.00141 -0.00185 -0.00180 -0.00065 -0.00053 -0.00025 -0.00014 0.00048 0.00062 0.00012 0.00026 0.00142 0.00154 0.00171 0.00184 0.00158 0.00170 0.00015 0.00015 0.00003 0.00002 0.00000 0.00004 -0.00014 -0.00010 0.00010 0.00010 0.00010 0.00011 -0.00011 -0.00012 -0.00015 -0.00016 4.07283 2.39646 2.62657 1.88110 2.36526 2.61642 2.75825 1.93645 2.85808 2.68141 2.68873 2.86527 2.09211 2.09325 2.67045 2.66444 2.07110 2.67130 2.06681 2.66848 2.06895 2.06954 1.92009 2.10132 2.12877 2.04819 2.15483 2.06395 2.06322 2.12330 2.16030 1.99915 1.90565 1.94637 1.94409 1.91250 1.91265 1.84165 2.13138 2.04312 2.10795 2.11829 2.07280 2.09167 2.09535 2.09335 2.09448 2.08664 2.09457 2.10196 2.09487 2.08424 2.10407 2.15417 1.93813 2.19088 0.00479 -3.13532 -0.00236 -3.11314 -3.03490 0.13751 -3.09209 1.07512 -0.97739 -0.05464 -2.17062 2.06006 0.86502 -2.30813 -2.22323 0.88681 0.09532 -3.08871 -3.09959 -0.00044 3.08462 -0.02561 -0.00648 -3.11670 -3.13229 0.01083 -0.99584 2.14727 1.01718 -2.12289 3.10927 -0.02932 0.00804 -3.13055 0.00573 -3.12977 3.11562 -0.01988 -0.00882 3.13311 3.12976 -0.01149 0.00201 -3.13993 3.13748 -0.00446 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000014 0.004073 0.000842 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.636942e-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 R21 R22 1 2 3 3 4 5 5 5 6 6 6 8 8 8 9 10 10 11 11 12 12 13 9 7 14 22 14 7 8 17 7 9 10 14 15 16 11 12 18 13 19 13 20 21 2.1553 1.2681 1.3899 0.9954 1.2517 1.3845 1.4597 1.0247 1.5124 1.4189 1.4229 1.5162 1.1071 1.1077 1.4131 1.41 1.096 1.4136 1.0937 1.4121 1.0948 1.0952 -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|-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 14 7 7 8 7 7 9 2 2 5 5 5 5 14 14 15 1 1 6 6 6 12 9 9 13 10 10 13 11 11 12 3 3 4 3 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 22 8 17 17 9 10 10 5 6 6 14 15 16 15 16 16 6 11 11 12 18 18 13 19 19 13 20 20 12 21 21 4 8 8 110.0101 120.4096 121.9706 117.3498 123.4719 118.2444 118.2147 121.6525 123.7702 114.5519 109.182 111.5045 111.3982 109.583 109.5857 105.5229 122.104 117.073 120.7805 121.3647 118.767 119.8441 120.0516 119.9453 120.003 119.5572 120.0137 120.4282 120.0286 119.4214 120.55 123.4256 111.0531 125.5213 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D38 D39 D40 D41 D42 D43 D44 D45 22 22 8 8 17 17 7 7 7 17 17 17 9 9 10 10 7 7 10 10 7 7 9 9 5 5 15 15 16 16 1 1 6 6 6 6 18 18 9 9 19 19 10 10 20 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 14 14 7 7 7 7 8 8 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 14 14 14 14 14 14 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 4 8 2 6 2 6 14 15 16 14 15 16 2 5 2 5 1 11 1 11 12 18 12 18 3 4 3 4 3 4 13 19 13 19 13 20 13 20 12 21 12 21 11 21 11 0.252 -179.6701 -0.0955 -178.3268 -173.9677 7.8009 -177.3029 61.4658 -56.1368 -3.1544 -124.3857 118.0117 49.646 -132.1652 -127.2757 50.9132 5.4987 -176.94 -177.5788 -0.0175 176.7078 -1.5026 -0.3783 -178.5887 -179.548 0.5319 -57.1558 122.9241 58.1897 -121.7303 178.1391 -1.6883 0.4591 -179.3684 0.3284 -179.3245 178.5199 -1.1331 -0.5111 179.5081 179.3162 -0.6646 0.1214 -179.8981 179.7729 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 297.0056699999999 AuxInfo=1/0/N:12,13,10,11,8,6,9,14,7,1,5,3,4,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,13.1,14.1/rA:22IO1OO1NC3C3CC3C3C3C3C3C3HHHHHHHH/rB:;;;;;s2s5s6;s5;s1s6;s6;s9;s10;s11s12;s3s4s8;s8;s8;s5;s10;s11;s12;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.332074 0.000000 6.263442 4.485338 0.000000 4.351295 3.649969 2.274812 0.000000 4.326251 2.318759 3.588080 2.714244 0.000000 3.071747 2.344783 5.785815 4.337586 2.433600 0.000000 3.341726 1.241747 4.464642 3.341771 1.397884 1.458326 0.000000 5.241237 2.870958 2.340166 2.431621 1.445188 3.797733 2.503501 0.000000 2.093917 3.054757 6.534123 4.756399 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7.032888 4.813882 2.462183 3.870675 6.196952 1.413117 2.815032 0.000000 4.980880 4.788940 7.767959 6.097639 4.330035 2.470006 3.831227 5.748020 2.827938 1.409973 2.447473 0.000000 4.415417 5.166247 8.675807 7.052015 5.093422 2.847160 4.357231 6.538018 2.448647 2.438507 1.413603 1.412089 0.000000 6.616156 4.276735 1.389878 1.251658 2.425653 4.841707 3.736412 1.516193 6.004559 5.121340 7.148959 6.425063 7.330793 0.000000 5.937457 2.833023 2.645477 3.180638 2.130984 4.197081 2.810278 1.107114 5.391351 4.645817 6.643843 6.052399 6.922395 2.156336 0.000000 5.117035 2.765102 2.653547 3.175202 2.130108 4.192118 2.773843 1.107678 5.084975 5.020104 6.434643 6.384701 6.990400 2.156792 1.763247 0.000000 4.917755 3.241705 3.860302 2.301404 1.024731 2.609446 2.114085 2.134258 3.789939 2.790564 4.771389 4.026167 4.868896 2.484845 2.899418 2.867758 0.000000 5.321777 3.729837 5.844763 4.365136 2.737296 2.174067 2.691948 3.968108 3.428997 1.095961 3.910804 2.174200 3.432172 4.570719 4.129130 4.814814 2.510031 0.000000 3.096554 5.234942 9.329475 7.962884 5.745968 3.450324 4.755012 7.084583 2.176249 3.908700 1.093703 3.438191 2.177306 8.062430 7.561521 7.207597 5.729342 5.004501 0.000000 6.075598 5.675935 8.226283 6.451769 5.014020 3.458112 4.693859 6.374122 3.922741 2.175097 3.442390 1.094844 2.181436 6.895152 6.615796 7.125286 4.603670 2.503091 4.346624 0.000000 5.235866 6.239476 9.712022 8.001491 6.163173 3.942242 5.452188 7.613183 3.436723 3.435922 2.172230 2.182989 1.095151 8.353721 7.995897 8.076564 5.879926 4.343896 2.498508 2.523238 0.000000 8.419302 6.049708 0.995409 2.422445 4.386937 6.808750 5.662934 3.271121 7.954642 7.034348 9.100823 8.307832 9.258735 1.967086 3.566886 3.570204 4.397077 6.393779 9.999523 8.687156 10.260858 0.000000 0.6378354 0.2354926 0.1839658 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= 154 154 154 154 154 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 4950 NPrTT= 25279 LenC2= 4531 LenP2D= 15494. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 157 RedAO= T EigKep= 8.72D-04 NBF= 157 NBsUse= 157 1.00D-06 EigRej= -1.00D+00 NBFU= 157 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= 153 154 154 154 154 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -638.536666892314 -638.345999921805 0.190666970509 -638.709535766137 -0.363535844332 -638.762026706158 -0.052490940021 -638.822990658629 -0.060963952471 -638.826834763685 -0.003844105057 -638.827973215468 -0.001138451782 -638.828054665703 -0.000081450235 -638.828068317031 -0.000013651328 -638.828070208771 -0.000001891740 -638.828070348453 -0.000000139682 -638.828070361851 -0.000000013398 -638.828070363731 -0.000000001880 -638.828070363996 -0.000000000265 -638.828070364050 -0.000000000055 -638.828070364052 -0.000000000002 -638.828070364 16 6.287751437157e+02 -3.110652501976e+03 1.032267709330e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=78990222. IVT= 94739 IEndB= 94739 NGot= 4160749568 MDV= 4083731424 LenX= 4083731424 LenY= 4083706334 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= 12403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 7.03765346e-02 1.49854509e+00 1.13074037e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 53 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.007125682 -0.016686485 -0.000878837 0.019477259 -0.012815507 -0.031184072 0.025916450 0.012519756 -0.010077083 -0.014453353 -0.028893189 0.020700528 -0.020404597 0.008068109 -0.005990010 0.000818763 0.006521190 0.011009081 0.021660460 0.009617060 0.013029897 -0.016603510 0.001850153 0.001722927 -0.004600372 -0.006172997 -0.001060091 -0.007301519 0.011912357 0.004229613 -0.009710498 -0.008567527 0.002741402 -0.006250393 0.011716325 0.000536615 -0.009122828 0.002911164 0.002953108 0.004256352 0.008969941 -0.008411591 0.008026714 0.006258903 -0.002124088 0.002910027 0.001540541 -0.006031494 -0.003356425 -0.002162013 0.004079515 0.005192861 0.003125815 -0.001948511 -0.000042145 -0.005339517 0.000265038 -0.003002057 0.005632947 0.000460850 -0.005896018 -0.000842054 0.001845018 0.005359147 -0.009164973 0.004132185 0.031184072 0.010520680 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -638.844907790760 -638.844946758037 -0.000038967277 -638.844945957153 0.000000800884 -638.844947100410 -0.000001143258 -638.844947187517 -0.000000087107 -638.844947196103 -0.000000008586 -638.844947196591 -0.000000000488 -638.844947196849 -0.000000000257 -638.844947196850 -0.000000000001 -638.844947196868 -0.000000000018 -638.844947197 10 6.279338746807e+02 -3.059385782178e+03 1.006919693129e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=78990222. IVT= 94739 IEndB= 94739 NGot= 4160749568 MDV= 4083731424 LenX= 4083731424 LenY= 4083706334 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= 12403 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 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 V V V V -18.838845 -18.797168 -18.742471 -14.041118 -10.068342 -10.013492 -9.970312 -9.966689 -9.942722 -9.931124 -9.929410 -9.928720 -9.926285 -1.047313 -0.968633 -0.957086 -0.860718 -0.803238 -0.724434 -0.708579 -0.693890 -0.633658 -0.603682 -0.573368 -0.557090 -0.547376 -0.502609 -0.461890 -0.458351 -0.455549 -0.434048 -0.427983 -0.422687 -0.405265 -0.389976 -0.378922 -0.363025 -0.359540 -0.351997 -0.334993 -0.332702 -0.312041 -0.304281 -0.269948 -0.266833 -0.249348 -0.238474 -0.225222 -0.215396 -0.209101 -0.076885 -0.075200 -0.067979 -0.059687 -0.017080 0.014314 0.038810 0.050588 0.053128 0.069186 0.079115 0.091896 0.103315 0.119944 0.122754 0.135284 0.142846 0.149702 0.161736 0.180654 0.185865 0.190723 0.211390 0.218476 0.242100 0.249122 0.251286 0.259306 0.271337 0.275838 0.281506 0.311751 0.326053 0.329321 0.333753 0.347384 0.357963 0.362156 0.376513 0.381504 0.382688 0.395289 0.405364 0.419675 0.427008 0.436615 0.450595 0.460903 0.463956 0.485696 0.488841 0.515031 0.520717 0.555924 0.563606 0.581884 0.597761 0.602721 0.620572 0.642399 0.657985 0.672846 0.692131 0.716566 0.749257 0.752230 0.781977 0.814924 0.827581 0.851149 0.858871 0.875467 0.898587 0.907308 0.909931 0.920533 0.967785 1.003044 1.012816 1.064480 1.067072 1.087376 1.118277 1.132948 1.149775 1.218455 1.255744 1.267782 1.412070 1.453865 1.555281 1.652657 1.693606 13.204069 22.268809 22.353553 22.493821 22.544282 22.559238 22.574688 22.639224 22.659424 22.761357 31.466648 41.427772 41.488581 41.555763 29.115963 29.117327 29.117352 22.045378 15.957593 15.956607 15.956726 15.956868 15.953694 15.954765 15.955019 15.955973 15.955779 2.512021 2.808908 2.463255 2.153016 1.493433 1.635407 1.426285 1.711136 0.874712 1.737139 1.649060 1.510828 1.488122 1.403994 1.402863 1.205718 2.038165 1.451662 1.583666 1.824714 1.366630 1.590980 1.227253 1.932728 1.850544 1.745921 1.398498 1.515085 1.243380 2.403932 0.936650 2.395487 1.240545 1.259304 1.449510 0.922365 2.114977 2.294316 1.656281 1.291680 1.388921 2.011919 1.588591 0.457860 0.445859 0.318688 1.357388 1.619868 1.144954 1.408275 1.861853 1.415583 1.489596 1.932763 1.497365 1.290663 1.643922 1.999006 1.281777 1.231002 1.269427 1.342971 1.186093 1.318794 1.650549 1.262060 1.451095 1.557710 2.050440 1.391091 1.818592 1.545657 1.755317 1.725113 1.966727 1.982041 1.831531 1.938344 1.984404 1.931997 2.073449 2.134150 2.111608 1.623475 2.590335 2.429906 1.612824 2.618795 2.419160 2.691499 2.192691 2.378971 2.396714 2.329813 2.960094 2.351214 2.027778 2.701805 2.447608 2.611126 2.441814 2.405601 2.087061 2.557509 2.696471 2.366182 2.664846 2.727329 2.730496 2.787026 2.814169 2.748128 2.774526 2.831349 2.710354 2.648918 2.667143 2.660001 2.780862 2.618649 2.597190 2.565590 2.286575 3.064742 2.680140 3.635374 2.891035 4.828595 5.099803 5.161608 2.891788 57.400494 57.405449 57.404819 57.399101 57.387662 57.382438 57.390156 57.382713 57.380627 80.074147 105.854349 105.843644 105.842460 6.279338746807D+02 PT2051.300S Thu Jun 8 08:33:09 2017 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 I O O O N C C C C C C C C C H H H H H H H 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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 21 H 1S 2S 22 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 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 N 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 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|21 H 1S|2S|22 H 1S|2S 1.03651 0.96195 1.06238 0.77978 0.98668 0.81767 0.42867 0.73070 0.03593 0.01654 0.02541 1.13254 0.85915 0.97497 0.86895 1.30139 1.02960 1.03915 0.43594 0.37109 0.22375 1.13236 0.85937 0.95557 0.88506 1.00824 1.26090 1.17869 0.22185 0.50139 0.39301 1.13255 0.85916 0.97790 0.85447 1.27264 1.02428 1.07582 0.44206 0.37858 0.22531 1.15915 0.83118 0.82577 0.70044 0.94201 1.17441 0.99963 0.11041 0.46953 0.17709 1.17434 0.81389 0.75402 0.44838 0.89523 0.88673 0.82323 -0.03563 -0.24429 0.10171 1.17451 0.81400 0.78641 0.27597 0.89482 0.75070 0.85071 0.07629 0.18972 0.04080 1.17422 0.81429 0.73553 0.63315 0.78264 0.98083 0.91223 0.03359 0.22075 0.10101 1.17454 0.81384 0.74011 0.75787 0.91390 0.80260 0.79854 0.15789 0.10539 0.22901 1.17440 0.81403 0.75434 0.54912 0.92234 0.89101 0.79372 0.14261 0.13721 0.18507 1.17441 0.81408 0.75887 0.51227 0.90088 0.90754 0.79925 0.06204 0.10137 0.14084 1.17441 0.81416 0.75589 0.52085 0.89912 0.90442 0.80385 -0.00152 0.14019 0.21509 1.17444 0.81415 0.75955 0.51972 0.92797 0.87723 0.79355 0.14775 0.01266 0.19021 1.17467 0.81399 0.81040 0.23288 0.81548 0.71641 0.89414 0.09098 0.17190 0.10735 0.50207 0.21540 0.50092 0.21188 0.48177 0.16124 0.51417 0.22660 0.51311 0.23349 0.51465 0.24796 0.51433 0.24610 0.47039 0.13757 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 I O O O N C C C C C C C C C H H H H H H H H 0.117782 -0.236530 -0.396441 -0.242765 -0.389622 0.382391 0.146079 -0.388256 -0.493693 -0.363845 -0.171534 -0.226462 -0.217233 0.171783 0.282528 0.287197 0.356994 0.259233 0.253399 0.237383 0.239570 0.392044 0.00000 3.56849009e-01 7.50958864e-01 1.31308718e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9070 1.9087 3.3375 3.9503 -70.1432 -90.9738 -108.0548 0.4900 -1.3238 1.2023 19.5807 -1.2499 -18.3309 0.4900 -1.3238 1.2023 130.4023 83.8409 85.4373 29.3942 45.8425 72.6791 26.1769 27.6659 21.4587 -5.8321 -3061.4578 -1230.3165 -908.3831 -277.0026 -46.9413 -395.6001 -290.3599 -235.2308 -358.5116 -833.4168 -781.1165 -330.9716 -67.2184 -78.5524 -144.6687 0 -638.8449472 6.134E-9 2.313E-5 14.5577786,-0.9292335,-13.6285451,0.364314,-0.9842213,0.893873 C01 [X(C9H8I1N1O3)] 0.356849 0.7509589 1.3130872 @ -0.000012115 -0.000000128 -0.000001908 0.000010974 -0.000020797 -0.000054189 -0.000032323 0.000018240 0.000001556 0.000005856 -0.000021231 0.000018448 -0.000025028 0.000059989 0.000023696 -0.000014181 0.000087947 0.000034574 0.000024379 -0.000033423 0.000016095 -0.000060413 -0.000005947 -0.000017701 0.000033538 -0.000030021 -0.000025844 -0.000007282 -0.000042498 -0.000000357 -0.000014470 0.000005911 0.000017030 -0.000001741 0.000000055 0.000009448 0.000000315 -0.000008473 -0.000001908 0.000029584 0.000037884 -0.000016349 0.000006244 -0.000018693 -0.000001355 0.000008713 0.000001006 -0.000007781 0.000021790 -0.000006001 0.000005682 0.000003812 0.000005855 -0.000003562 0.000003625 -0.000010473 -0.000001448 0.000006094 -0.000002144 -0.000000824 -0.000001135 -0.000015491 0.000004771 0.000013763 -0.000001570 0.000001925 297.0056699999999 AuxInfo=1/0/N:12,13,10,11,8,6,9,14,7,1,5,3,4,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,13.1,14.1/rA:22IO1OO1NC3C3CC3C3C3C3C3C3HHHHHHHH/rB:;;;;;s2s5s6;s5;s1s6;s6;s9;s10;s11s12;s3s4s8;s8;s8;s5;s10;s11;s12;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000071800 EM64L-G09RevD.01 8-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C9H8INO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 297.0056699999999 0 1 AuxInfo=1/0/N:12,13,10,11,8,6,9,14,7,1,5,3,4,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,13.1,14.1/rA:22IO1OO1NC3C3CC3C3C3C3C3C3HHHHHHHH/rB:;;;;;s2s5s6;s5;s1s6;s6;s9;s10;s11s12;s3s4s8;s8;s8;s5;s10;s11;s12;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15188.inp" -scrdir="/scratch/" chk=000071800-Freq.chk nprocshared=8 mem=31GB #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 000071800 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 127 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 126.9004000 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 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 0 2 0 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 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| 0.000174 0.000046 0.013941 0.004492 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.726301e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 785.6872300011 157 363 157 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 22 22 22 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 0 0 297.0056699999999 AuxInfo=1/0/N:12,13,10,11,8,6,9,14,7,1,5,3,4,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,13.1,14.1/rA:22IO1OO1NC3C3CC3C3C3C3C3C3HHHHHHHH/rB:;;;;;s2s5s6;s5;s1s6;s6;s9;s10;s11s12;s3s4s8;s8;s8;s5;s10;s11;s12;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.388019 0.000000 7.626599 5.128350 0.000000 6.914807 4.951588 2.327014 0.000000 4.518126 2.316819 3.658527 2.746717 0.000000 3.147833 2.455126 6.096164 4.903058 2.438107 0.000000 3.448028 1.268111 4.849560 4.128390 1.384510 1.512403 0.000000 5.427337 2.794585 2.396799 2.463880 1.459662 3.809400 2.468475 0.000000 2.155252 3.145711 7.232065 6.058142 3.636783 1.418894 2.582192 4.936271 0.000000 4.467366 3.555094 6.436136 4.940709 2.964772 1.422857 2.519647 4.359414 2.438595 0.000000 3.068273 4.492554 8.439873 7.032889 4.813882 2.462184 3.870676 6.196953 1.413118 2.815032 0.000000 4.980880 4.788939 7.767958 6.097640 4.330035 2.470006 3.831227 5.748020 2.827938 1.409973 2.447473 0.000000 4.415417 5.166248 8.675807 7.052016 5.093422 2.847161 4.357231 6.538019 2.448648 2.438506 1.413603 1.412089 0.000000 6.616156 4.276736 1.389878 1.251658 2.425653 4.841707 3.736413 1.516194 6.004559 5.121340 7.148959 6.425062 7.330794 0.000000 5.937458 2.833024 2.645477 3.180639 2.130984 4.197081 2.810278 1.107114 5.391351 4.645818 6.643844 6.052399 6.922395 2.156336 0.000000 5.117036 2.765103 2.653547 3.175203 2.130108 4.192119 2.773844 1.107678 5.084976 5.020104 6.434644 6.384702 6.990401 2.156793 1.763247 0.000000 4.917755 3.241705 3.860302 2.301404 1.024731 2.609446 2.114085 2.134258 3.789939 2.790564 4.771389 4.026167 4.868896 2.484845 2.899418 2.867759 0.000000 5.321777 3.729837 5.844763 4.365136 2.737296 2.174068 2.691949 3.968108 3.428998 1.095962 3.910804 2.174199 3.432172 4.570719 4.129131 4.814814 2.510031 0.000000 3.096554 5.234942 9.329474 7.962885 5.745968 3.450324 4.755012 7.084583 2.176249 3.908700 1.093703 3.438191 2.177306 8.062431 7.561522 7.207598 5.729342 5.004501 0.000000 6.075599 5.675935 8.226283 6.451770 5.014021 3.458113 4.693860 6.374123 3.922742 2.175098 3.442391 1.094845 2.181436 6.895152 6.615796 7.125287 4.603670 2.503091 4.346625 0.000000 5.235865 6.239476 9.712022 8.001491 6.163173 3.942242 5.452188 7.613183 3.436723 3.435922 2.172230 2.182989 1.095151 8.353721 7.995898 8.076565 5.879926 4.343896 2.498507 2.523239 0.000000 8.419302 6.049709 0.995409 2.422444 4.386936 6.808750 5.662934 3.271121 7.954642 7.034348 9.100823 8.307831 9.258736 1.967086 3.566886 3.570204 4.397077 6.393779 9.999524 8.687156 10.260858 0.000000 C9H8INO3 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 0 0 297.0056699999999 AuxInfo=1/0/N:12,13,10,11,8,6,9,14,7,1,5,3,4,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,13.1,14.1/rA:22IO1OO1NC3C3CC3C3C3C3C3C3HHHHHHHH/rB:;;;;;s2s5s6;s5;s1s6;s6;s9;s10;s11s12;s3s4s8;s8;s8;s5;s10;s11;s12;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.6378355 0.2354926 0.1839657 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= 4950 NPrTT= 25279 LenC2= 4531 LenP2D= 15494. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 157 RedAO= T EigKep= 8.72D-04 NBF= 157 NBsUse= 157 1.00D-06 EigRej= -1.00D+00 NBFU= 157 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= 153 154 154 154 154 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -638.562166271506 -638.113204767742 0.448961503764 -638.531769697042 -0.418564929300 -638.755283084947 -0.223513387906 -638.823311433098 -0.068028348150 -638.838605308343 -0.015293875245 -638.844289478379 -0.005684170036 -638.844808766358 -0.000519287979 -638.844893821553 -0.000085055195 -638.844910343768 -0.000016522215 -638.844910784825 -0.000000441057 -638.844911266186 -0.000000481361 -638.844911286969 -0.000000020783 -638.844911289616 -0.000000002647 -638.844911289789 -0.000000000173 -638.844911289816 -0.000000000027 -638.844911289794 0.000000000022 -638.844911290 17 6.279339222165e+02 -3.059386009141e+03 1.006919945634e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=78990478. IVT= 94995 IEndB= 94995 NGot= 4160749568 MDV= 4083731168 LenX= 4083731168 LenY= 4083706078 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= 12403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 4160749187 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=78902301. 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= 12403 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. 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 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 68 vectors produced by pass 0 Test12= 7.75D-15 1.45D-09 XBig12= 3.50D+02 8.44D+00. AX will form 68 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.75D-15 1.45D-09 XBig12= 8.68D+01 2.16D+00. 66 vectors produced by pass 2 Test12= 7.75D-15 1.45D-09 XBig12= 4.65D-01 1.20D-01. 66 vectors produced by pass 3 Test12= 7.75D-15 1.45D-09 XBig12= 2.85D-04 2.64D-03. 55 vectors produced by pass 4 Test12= 7.75D-15 1.45D-09 XBig12= 7.88D-08 2.97D-05. 10 vectors produced by pass 5 Test12= 7.75D-15 1.45D-09 XBig12= 8.54D-12 2.54D-07. 2 vectors produced by pass 6 Test12= 7.75D-15 1.45D-09 XBig12= 1.24D-15 3.70D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 333 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 158.385 0.766 168.392 -9.987 -8.303 72.011 256.412 -12.699 339.579 -23.853 -39.077 134.464 (Enter /mnt/data/applications/G09/g09/l716.exe) PT674.100S Thu Jun 8 08:34:52 2017 -18.83885 -18.79717 -18.74247 -14.04112 -10.06835 -10.01349 -9.97031 -9.96668 -9.94271 -9.93112 -9.92940 -9.92871 -9.92628 -1.04731 -0.96864 -0.95709 -0.86072 -0.80323 -0.72443 -0.70857 -0.69389 -0.63365 -0.60368 -0.57336 -0.55709 -0.54737 -0.50260 -0.46189 -0.45835 -0.45555 -0.43404 -0.42798 -0.42269 -0.40526 -0.38998 -0.37892 -0.36302 -0.35954 -0.35199 -0.33499 -0.33270 -0.31204 -0.30428 -0.26994 -0.26683 -0.24934 -0.23846 -0.22522 -0.21538 -0.20910 -0.07688 -0.07519 -0.06797 -0.05968 -0.01707 0.01431 0.03889 0.05064 0.05320 0.06919 0.07915 0.09190 0.10333 0.11995 0.12276 0.13529 0.14286 0.14972 0.16174 0.18066 0.18587 0.19072 0.21139 0.21847 0.24210 0.24913 0.25128 0.25930 0.27124 0.27581 0.28151 0.31174 0.32606 0.32931 0.33374 0.34739 0.35796 0.36218 0.37652 0.38151 0.38266 0.39531 0.40536 0.41968 0.42703 0.43663 0.45059 0.46088 0.46397 0.48567 0.48883 0.51505 0.52072 0.55592 0.56362 0.58190 0.59776 0.60271 0.62059 0.64238 0.65798 0.67285 0.69213 0.71657 0.74923 0.75218 0.78197 0.81491 0.82750 0.85116 0.85886 0.87544 0.89858 0.90731 0.90991 0.92055 0.96776 1.00304 1.01276 1.06446 1.06707 1.08736 1.11824 1.13295 1.14978 1.21841 1.25567 1.26778 1.41208 1.45385 1.55527 1.65265 1.69360 13.20406 22.26882 22.35355 22.49383 22.54429 22.55924 22.57469 22.63923 22.65943 22.76136 31.46665 41.42777 41.48858 41.55576 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 21 22 I O O O N C C C C C C C C C H H H H H H H H 0.117891 -0.236507 -0.396427 -0.242738 -0.389550 0.382489 0.146027 -0.388192 -0.493780 -0.363921 -0.171627 -0.226501 -0.217198 0.171715 0.282513 0.287189 0.356970 0.259237 0.253406 0.237407 0.239548 0.392051 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 N C C C C C C C C C 0.117891 -0.236507 -0.004376 -0.242738 -0.032580 0.382489 0.146027 0.181510 -0.493780 -0.104684 0.081778 0.010905 0.022349 0.171715 0.00000 -9.41641906e-01 1.02974671e+00 -6.83981824e-01 1.58384972e+02 7.66035852e-01 1.68392436e+02 -9.98691028e+00 -8.30309628e+00 7.20107507e+01 -8.1900 -4.6062 0.0007 0.0008 0.0008 5.6686 14.8536 50.4068 54.2127 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 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2.0979 1.1821 2.2250 5.9979 6.7553 9.1074 8.1121 1.0601 1.0996 1.0865 1.0898 1.0948 1.1004 1.0783 1.0643 0.0012 0.0142 0.0093 0.0138 0.0338 0.0496 0.0678 0.0986 0.2107 0.3968 0.2825 0.4227 0.4680 0.4368 0.5559 0.2613 0.7486 1.0481 0.2528 1.2727 0.3412 1.7835 1.6369 0.7337 0.6268 2.5039 0.6172 1.8686 0.7502 1.1919 0.8208 3.3862 2.4178 1.5754 1.6569 1.3272 1.8107 0.9832 0.9185 1.4488 1.3340 1.7543 9.0840 2.7192 2.4143 2.5851 1.4834 2.8689 8.6333 10.0732 13.6884 13.2320 5.5953 5.9575 6.2797 6.3443 6.4412 6.5303 7.8397 7.7858 0.1436 0.7341 4.0027 2.8170 0.9200 2.7152 6.6880 5.0008 0.2364 0.9170 5.9895 3.7828 6.4236 16.0729 41.3572 36.4776 49.3482 4.5347 11.6484 3.8026 219.7564 16.2138 8.0585 37.3196 43.0921 5.3015 0.4512 23.2141 1.7967 1.4859 3.3842 54.6840 59.1632 137.4161 128.0040 9.5674 2.2789 1.0882 0.1227 13.4546 2.2830 1.5370 6.0671 230.7577 21.9852 48.6759 21.4859 295.7601 14.8084 13.2230 232.9561 149.2025 27.2250 4.4250 1.4614 6.3843 12.8603 18.2989 80.2460 36.8800 53 8 8 8 7 6 6 6 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