Gaussian 09 GINC-KIMIK2073 CBGUSER 000271643 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 219.55759999999992 0 1 AuxInfo=1/0/N:14,11,10,8,6,13,9,7,15,12,1,4,5,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:20ClOO1OO1C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s2s6;s6;s8;s6;s7;s2s3s9;s1s10;s11s13;s4s5s9;s8;s10;s11;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4971.inp" -scrdir="/scratch/" chk=000271643.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000271643 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 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 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 R21 1 2 2 3 4 4 5 6 6 6 7 8 8 9 9 10 10 11 11 13 14 13 7 12 12 15 20 15 7 8 10 11 9 16 12 15 13 17 14 18 14 19 1.7185 1.3517 1.4636 1.1915 1.367 1.0 1.2124 1.4135 1.4337 1.4203 1.4203 1.3672 1.1012 1.4565 1.4747 1.3802 1.0925 1.3779 1.0918 1.4205 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 15 7 7 8 2 2 6 6 6 9 8 8 12 6 6 13 7 7 14 2 2 3 1 1 10 11 11 13 4 4 5 2 4 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 15 15 15 12 20 8 10 10 6 11 11 9 16 16 12 15 15 13 17 17 14 18 18 3 9 9 10 14 14 13 19 19 5 9 9 122.1377 112.2362 118.2319 118.3726 123.3955 121.8187 116.2036 121.9777 120.7002 119.0478 120.252 122.2193 118.3109 119.4698 119.0457 119.7418 121.2125 118.598 118.9837 122.4183 110.5878 114.8922 134.52 119.6104 118.1175 122.2721 119.7339 120.8886 119.3775 120.5808 112.2454 127.1738 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 7 7 20 20 8 8 10 10 7 7 10 10 7 7 8 8 2 2 6 6 6 6 16 16 8 8 15 15 8 8 12 12 6 6 17 17 7 7 18 18 1 1 10 10 2 2 2 2 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 7 7 12 12 15 15 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 9 9 9 9 12 12 12 12 15 15 15 15 13 13 13 13 14 14 14 14 14 14 14 14 6 11 3 9 5 9 2 11 2 11 9 16 9 16 13 17 13 17 14 18 14 18 12 15 12 15 2 3 2 3 4 5 4 5 1 14 1 14 13 19 13 19 11 19 11 19 -0.0129 179.9873 -179.9728 0.0286 0.0062 -179.997 -0.0072 179.9925 179.9962 -0.004 0.0099 -179.9903 -179.9937 0.0061 0.0029 -179.9983 -179.9935 0.0053 -179.9977 0.0025 0.0025 -179.9972 0.0076 -179.9922 -179.9922 0.008 -0.0258 179.976 179.9739 -0.0242 -179.961 0.0355 0.0392 -179.9642 179.9994 -0.0003 0.0006 -179.9991 0.0002 -180.0 179.9999 -0.0002 179.999 -0.0009 -0.0013 179.9989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 109 120 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= 5460 NPrTT= 28295 LenC2= 4853 LenP2D= 16692. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 5.36D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01101 0.01201 0.01410 0.01460 0.01624 0.01787 0.01874 0.01919 0.01980 0.01997 0.02033 0.02092 0.02099 0.02128 0.02149 0.02180 0.02232 0.11260 0.15490 0.16007 0.16017 0.16102 0.16449 0.22632 0.23279 0.23933 0.24527 0.24956 0.25000 0.25000 0.25291 0.26749 0.28162 0.29372 0.32499 0.33624 0.34351 0.34562 0.34654 0.35812 0.38914 0.39940 0.40212 0.41868 0.43254 0.44273 0.47719 0.47955 0.48942 0.49762 0.53334 0.54107 0.93115 1.07466 RFO step: Lambda=-4.01255123D-06. 1 2 3 0.00127723 0.00000204 0.00000000 0.00000146 0.00000073 0.00000073 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 3.43599 2.61853 2.81435 2.33248 2.62090 1.88323 2.37846 2.70006 2.71368 2.69525 2.67033 2.62483 2.07276 2.78596 2.82502 2.64051 2.06772 2.65773 2.06553 2.68256 2.06698 2.14982 1.89619 2.05413 2.08013 2.14893 2.11122 2.05824 2.11372 2.14168 2.09697 2.04453 2.12066 2.02430 2.13822 2.07632 2.09418 2.11269 2.07987 2.08589 2.11743 2.00748 1.98886 2.28684 2.08575 2.07131 2.12612 2.09021 2.09968 2.09330 2.13365 1.99503 2.15450 0.00020 -3.14139 3.14104 -0.00042 -0.00019 -3.14086 0.00013 -3.14147 3.14149 -0.00011 -0.00021 3.14122 -3.14157 -0.00013 0.00001 -3.14146 3.14136 -0.00011 -3.14146 0.00015 0.00013 -3.14144 -0.00003 3.14145 -3.14147 0.00002 0.00033 -3.14110 -3.14115 0.00061 -3.14106 0.00147 0.00042 -3.14023 -3.14142 0.00005 0.00005 3.14152 -0.00007 3.14146 3.14150 -0.00015 3.14144 -0.00008 -0.00003 -3.14155 -0.00022 0.00022 -0.00096 -0.00008 -0.00013 -0.00004 -0.00034 -0.00024 0.00018 0.00005 0.00001 -0.00023 -0.00003 0.00056 0.00016 0.00000 0.00000 -0.00002 0.00000 0.00010 -0.00001 0.00014 0.00013 0.00000 -0.00007 0.00006 -0.00004 -0.00010 0.00014 -0.00006 -0.00010 0.00016 -0.00009 -0.00016 0.00025 0.00002 0.00001 -0.00003 -0.00003 -0.00005 0.00008 0.00009 0.00004 -0.00013 -0.00003 0.00004 -0.00001 -0.00005 0.00003 0.00002 -0.00007 0.00019 -0.00012 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 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 0.00003 -0.00003 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00116 0.00062 -0.00165 0.00017 -0.00053 -0.00006 0.00014 -0.00018 0.00016 0.00014 -0.00025 -0.00002 -0.00005 -0.00013 -0.00070 -0.00007 -0.00014 0.00042 -0.00003 -0.00049 -0.00013 -0.00006 -0.00029 0.00012 -0.00027 0.00014 -0.00013 -0.00026 0.00039 -0.00038 0.00002 0.00037 0.00003 0.00052 -0.00055 -0.00030 0.00028 0.00002 0.00002 0.00021 -0.00023 0.00056 0.00042 -0.00097 -0.00070 -0.00006 0.00076 -0.00060 0.00000 0.00060 -0.00019 0.00017 0.00002 0.00002 0.00002 -0.00009 -0.00005 -0.00023 0.00018 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00004 -0.00002 -0.00002 -0.00001 0.00005 0.00010 0.00004 0.00009 -0.00016 0.00026 -0.00015 0.00027 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00052 0.00058 -0.00371 -0.00008 -0.00046 -0.00012 -0.00036 -0.00066 0.00059 0.00005 -0.00011 -0.00055 -0.00011 0.00176 0.00044 0.00000 0.00002 -0.00001 0.00004 0.00025 -0.00006 0.00050 0.00082 0.00015 -0.00045 0.00030 -0.00023 -0.00056 0.00078 -0.00038 -0.00076 0.00113 -0.00043 -0.00051 0.00094 0.00001 0.00014 -0.00015 -0.00027 -0.00030 0.00057 0.00055 0.00039 -0.00094 -0.00039 0.00015 0.00024 -0.00032 0.00008 0.00024 -0.00035 0.00080 -0.00044 0.00008 0.00008 0.00016 -0.00019 0.00270 -0.00284 0.00009 0.00009 0.00003 0.00003 -0.00014 -0.00005 -0.00007 0.00001 -0.00002 0.00000 -0.00008 -0.00006 -0.00003 -0.00002 -0.00003 -0.00002 0.00001 0.00003 -0.00007 -0.00005 0.00015 -0.00027 0.00013 -0.00030 0.00265 -0.00297 0.00267 -0.00295 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00064 0.00120 -0.00536 0.00010 -0.00098 -0.00018 -0.00022 -0.00083 0.00075 0.00019 -0.00036 -0.00057 -0.00016 0.00163 -0.00027 -0.00007 -0.00012 0.00040 0.00001 -0.00023 -0.00020 0.00044 0.00053 0.00027 -0.00072 0.00045 -0.00035 -0.00082 0.00117 -0.00076 -0.00074 0.00150 -0.00040 0.00001 0.00039 -0.00029 0.00041 -0.00013 -0.00025 -0.00009 0.00034 0.00111 0.00080 -0.00191 -0.00109 0.00009 0.00100 -0.00092 0.00009 0.00083 -0.00054 0.00096 -0.00043 0.00010 0.00010 0.00007 -0.00024 0.00247 -0.00266 0.00010 0.00010 0.00004 0.00004 -0.00013 -0.00006 -0.00007 0.00000 -0.00002 0.00000 -0.00008 -0.00006 -0.00004 -0.00002 -0.00003 -0.00002 -0.00003 0.00001 -0.00009 -0.00006 0.00020 -0.00017 0.00017 -0.00021 0.00249 -0.00271 0.00252 -0.00268 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 3.43663 2.61973 2.80899 2.33258 2.61991 1.88305 2.37824 2.69923 2.71443 2.69544 2.66997 2.62426 2.07260 2.78758 2.82475 2.64044 2.06760 2.65813 2.06554 2.68233 2.06679 2.15025 1.89672 2.05440 2.07941 2.14938 2.11086 2.05743 2.11489 2.14092 2.09623 2.04603 2.12026 2.02431 2.13861 2.07603 2.09459 2.11256 2.07962 2.08580 2.11776 2.00859 1.98967 2.28493 2.08466 2.07140 2.12712 2.08929 2.09976 2.09413 2.13311 1.99599 2.15407 0.00030 -3.14129 3.14111 -0.00066 0.00228 3.13967 0.00022 -3.14137 3.14153 -0.00007 -0.00035 3.14115 3.14155 -0.00014 0.00000 -3.14146 3.14128 -0.00017 -3.14150 0.00013 0.00010 -3.14146 -0.00006 3.14146 -3.14156 -0.00004 0.00053 -3.14127 -3.14098 0.00040 -3.13858 -0.00124 0.00294 3.14027 -3.14141 0.00005 0.00004 3.14150 -0.00005 3.14147 3.14150 -0.00015 3.14144 -0.00008 -0.00002 -3.14155 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000964 0.000141 0.005966 0.001277 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.676395e-06 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 1 2 2 3 4 4 5 6 6 6 7 8 8 9 9 10 10 11 11 13 14 13 7 12 12 15 20 15 7 8 10 11 9 16 12 15 13 17 14 18 14 19 1.8182 1.3857 1.4893 1.2343 1.3869 0.9966 1.2586 1.4288 1.436 1.4263 1.4131 1.389 1.0969 1.4743 1.4949 1.3973 1.0942 1.4064 1.093 1.4195 1.0938 -DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0006|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 7 15 7 7 8 2 2 6 6 6 9 8 8 12 6 6 13 7 7 14 2 2 3 1 1 10 11 11 13 4 4 5 2 4 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 15 15 15 12 20 8 10 10 6 11 11 9 16 16 12 15 15 13 17 17 14 18 18 3 9 9 10 14 14 13 19 19 5 9 9 123.1755 108.6438 117.6927 119.1827 123.1245 120.9638 117.9287 121.1074 122.7094 120.1475 117.1431 121.5051 115.9838 122.5112 118.9643 119.9876 121.0482 119.1675 119.5129 121.3195 115.02 113.9535 131.0265 119.5049 118.6774 121.8176 119.7604 120.3026 119.937 122.2494 114.3069 123.4437 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001 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 12 12 7 7 20 20 8 8 10 10 7 7 10 10 7 7 8 8 2 2 6 6 6 6 16 16 8 8 15 15 8 8 12 12 6 6 17 17 7 7 18 18 1 1 10 2 2 2 2 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 7 7 12 12 15 15 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 9 9 9 9 12 12 12 12 15 15 15 15 13 13 13 13 14 14 14 14 14 14 14 6 11 3 9 5 9 2 11 2 11 9 16 9 16 13 17 13 17 14 18 14 18 12 15 12 15 2 3 2 3 4 5 4 5 1 14 1 14 13 19 13 19 11 19 11 0.0115 -179.9883 179.9683 -0.024 -0.0107 180.0422 0.0073 -179.9929 179.9941 -0.0061 -0.0122 179.9785 180.0016 -0.0077 0.0008 -179.9922 179.9869 -0.0061 -179.9927 0.0087 0.0076 -179.9911 -0.0019 179.9919 -179.9929 0.0009 0.019 -179.9718 -179.9744 0.0347 -179.9695 0.0841 0.0242 180.0778 -179.99 0.0029 0.0029 179.9958 -0.0038 179.9925 179.9948 -0.0088 179.9915 -0.0048 -0.0015 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74381 1.22404 0.97440 1.00981 1.08858 0.92557 1.78820 1.79836 1.80243 0.22787 0.22713 0.22752 0.74557 0.87376 0.91755 0.62104 0.83423 0.95995 1.13238 0.85920 0.95506 0.89578 1.00661 1.21328 1.21795 0.12677 0.37776 0.45170 1.13247 0.85913 0.98132 0.83098 1.21537 1.18159 1.00842 0.28873 0.27008 0.33609 1.13232 0.85938 0.95376 0.88150 0.99067 1.21457 1.25649 0.19973 0.40431 0.50616 1.13245 0.85923 0.97193 0.83931 1.29709 1.08286 1.03139 0.43974 0.20488 0.36737 1.17423 0.81394 0.75269 0.37718 0.92809 0.90858 0.82096 -0.14976 -0.26617 0.23393 1.17437 0.81378 0.77639 0.32452 0.84922 0.91449 0.79863 -0.01922 0.02936 0.18259 1.17443 0.81380 0.75998 0.60200 0.93163 0.97796 0.68809 0.02598 0.17764 0.18477 1.17422 0.81398 0.75025 0.42892 0.92372 0.89025 0.84351 -0.04889 -0.07966 0.25185 1.17432 0.81398 0.74946 0.54777 0.90877 0.95268 0.77346 0.01104 0.18880 0.21740 1.17433 0.81406 0.75290 0.53426 0.90613 0.95758 0.77639 0.01440 0.16063 0.23044 1.17451 0.81378 0.79766 0.22905 0.78790 0.92716 0.78049 0.09747 0.14715 0.15396 1.17433 0.81398 0.74930 0.63105 0.84893 0.91502 0.84645 -0.03204 -0.00631 0.25351 1.17439 0.81403 0.75683 0.53232 0.96097 0.90482 0.74994 0.12240 -0.05726 0.21501 1.17450 0.81385 0.80560 0.18202 0.88137 0.86349 0.75349 0.13378 0.10953 0.16163 0.50462 0.20489 0.51100 0.21915 0.50891 0.21290 0.51042 0.22474 0.46751 0.14312 2.3521 1.1839 0.0346 2.6335 -87.1615 -98.3650 -91.7044 -8.8885 0.1414 -0.1334 5.2488 -5.9547 0.7059 -8.8885 0.1414 -0.1334 -166.4673 -34.5886 7.8839 18.0614 -20.9067 1.7473 -42.5786 -11.4856 4.2204 -0.7908 -3882.9337 -1041.8423 -93.9802 -283.5558 -25.3804 -90.5610 6.4621 -41.5125 5.9079 -978.7509 -754.1490 -186.8934 -0.5566 -17.8165 -34.2607 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 219.55759999999992 AuxInfo=1/0/N:14,11,10,8,6,13,9,7,15,12,1,4,5,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:20ClOO1OO1C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s2s6;s6;s8;s6;s7;s2s3s9;s1s10;s11s13;s4s5s9;s8;s10;s11;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.002988 0.000000 8.128354 2.301382 0.000000 8.954992 4.337674 2.764881 0.000000 7.820330 4.911991 4.360467 2.317461 0.000000 4.112393 2.449252 4.160385 4.899039 4.239147 0.000000 4.617782 1.385666 3.586218 5.132820 5.096008 1.428813 0.000000 5.301859 2.810330 3.679266 3.669505 2.804157 1.436020 2.451678 0.000000 6.562188 2.484805 2.466948 2.421830 2.427531 2.479353 2.852247 1.389001 0.000000 2.785854 3.737795 5.584190 6.171298 5.128104 1.426263 2.462325 2.516911 3.792352 0.000000 4.107533 2.398135 4.697164 6.514271 6.482887 2.474777 1.413076 3.760977 4.265009 2.854531 0.000000 6.955145 1.489290 1.234293 2.858264 3.761122 2.935810 2.529139 2.498597 1.474264 4.361801 3.797216 0.000000 1.818249 4.185157 6.323875 7.331482 6.482008 2.432459 2.799719 3.770940 4.911435 1.397297 2.444400 5.168071 0.000000 2.792556 3.682783 5.972272 7.494922 7.075224 2.836702 2.431442 4.271123 5.118089 2.461518 1.406408 4.959662 1.419550 0.000000 7.740354 3.896328 3.105469 1.386918 1.258627 3.803349 4.343758 2.446146 1.494936 4.959457 5.756830 2.603336 6.205645 6.555876 0.000000 5.427264 3.907119 4.579497 3.944277 2.394277 2.201676 3.453618 1.096857 2.126626 2.777204 4.666417 3.472887 4.162417 4.945641 2.570801 0.000000 2.929023 4.631561 6.246332 6.384367 4.960485 2.188947 3.456411 2.769638 4.154068 1.094188 3.948718 5.012515 2.174116 3.455378 5.065522 2.579237 0.000000 4.976782 2.614831 4.767351 6.943254 7.224793 3.458791 2.170999 4.622190 4.882354 3.947467 1.093030 4.104040 3.445291 2.184228 6.368644 5.602406 5.041652 0.000000 2.910842 4.568900 6.869730 8.542405 8.169022 3.930372 3.428021 5.364922 6.186575 3.443878 2.174112 5.929570 2.182033 1.093800 7.636679 6.023780 4.348269 2.526494 0.000000 9.688580 5.324545 3.720430 0.996563 2.380152 5.709590 6.064512 4.389599 3.272179 6.905813 7.459903 3.850670 8.130946 8.387843 1.949458 4.458997 6.998918 7.923319 9.449919 0.000000 1.2453195 0.2659509 0.2191493 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 161 161 161 161 161 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 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= 5460 NPrTT= 28295 LenC2= 4833 LenP2D= 16557. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 5.91D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 161 161 161 161 161 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1143.79148523132 -1143.60389736978 0.187587861536 -1143.97302096531 -0.369123595527 -1143.99258585290 -0.019564887591 -1144.07032432535 -0.077738472456 -1144.09013270172 -0.019808376365 -1144.09314459148 -0.003011889763 -1144.09344767022 -0.000303078738 -1144.09351508283 -0.000067412611 -1144.09351950359 -0.000004420757 -1144.09358704903 -0.000067545442 -1144.09358677836 0.000000270666 -1144.09358719696 -0.000000418594 -1144.09358730569 -0.000000108732 -1144.09358736589 -0.000000060201 -1144.09358736698 -0.000000001089 -1144.09358736714 -0.000000000160 -1144.09358736713 0.000000000008 -1144.09358736711 0.000000000016 -1144.09358737 19 1.140722341149e+03 -4.705713176820e+03 1.414775255400e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288904. IVT= 105278 IEndB= 105278 NGot= 402653184 MDV= 301777601 LenX= 301777601 LenY= 301748936 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.25392795e-01 4.65772239e-01 1.36074682e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 17 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 0.041561794 0.024608777 0.000557571 0.001892645 -0.003809545 0.000101698 -0.064697566 -0.044264225 -0.000749082 -0.021094041 -0.019329997 -0.000157956 0.001407586 0.070784162 -0.001058098 0.002761828 0.007337714 -0.000053485 0.020915497 -0.006417139 0.000555119 0.015481449 0.009440415 0.000202625 -0.011910747 -0.000722447 -0.000267563 -0.010882596 0.005189397 -0.000322810 -0.015869981 -0.004937336 -0.000277882 0.041730947 0.021234878 0.000597268 -0.017441193 -0.019828148 -0.000101988 0.013875991 0.005128122 0.000228339 -0.002033153 -0.043105453 0.000628599 -0.003167987 -0.003495081 -0.000016796 0.000554548 0.001356906 -0.000006790 -0.000281090 -0.000639795 0.000001850 0.000146758 0.000201166 0.000006205 0.007049311 0.001267629 0.000133175 0.070784162 0.018623708 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1144.11152699704 -1144.11154233430 -0.000015337260 -1144.11152965282 0.000012681474 -1144.11154460027 -0.000014947449 -1144.11154519491 -0.000000594642 -1144.11154520247 -0.000000007559 -1144.11154521318 -0.000000010707 -1144.11154521361 -0.000000000435 -1144.11154521363 -0.000000000018 -1144.11154521365 -0.000000000022 -1144.11154521 10 1.139763306443e+03 -4.669097505868e+03 1.397009954238e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288904. IVT= 105278 IEndB= 105278 NGot= 402653184 MDV= 301777601 LenX= 301777601 LenY= 301748936 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= 14196 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 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 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 V V V V -100.726662 -18.841507 -18.825920 -18.781309 -18.780397 -10.059922 -10.057227 -10.014572 -9.997809 -9.973159 -9.972711 -9.968534 -9.960030 -9.958677 -9.951225 -9.205614 -7.031586 -7.017520 -7.017188 -1.037047 -1.031551 -0.973655 -0.951529 -0.844237 -0.804503 -0.783431 -0.731595 -0.706093 -0.653341 -0.615528 -0.597193 -0.587046 -0.535783 -0.514155 -0.485629 -0.458743 -0.441521 -0.441008 -0.435406 -0.425282 -0.414146 -0.411723 -0.391430 -0.383139 -0.379072 -0.371321 -0.352662 -0.344132 -0.328995 -0.326165 -0.292319 -0.292013 -0.287471 -0.259696 -0.253340 -0.250423 -0.234550 -0.143396 -0.081440 -0.070005 -0.055983 -0.038545 0.027394 0.030424 0.033255 0.080145 0.081316 0.091236 0.110668 0.121736 0.130272 0.148022 0.158795 0.170030 0.186096 0.193164 0.205709 0.212258 0.233307 0.248785 0.250642 0.254385 0.268654 0.275653 0.277980 0.292004 0.316630 0.326636 0.327598 0.334080 0.338324 0.351399 0.353712 0.359520 0.365496 0.374732 0.382352 0.393994 0.413071 0.422944 0.433141 0.434704 0.451788 0.464352 0.491907 0.492987 0.497593 0.524346 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74384 1.22401 0.97474 1.01013 1.09059 0.92851 1.78762 1.79716 1.80261 0.22840 0.22761 0.22778 0.73179 0.85358 0.91659 0.66669 0.84544 0.97612 1.13242 0.85922 0.95458 0.90594 0.98479 1.20740 1.21943 0.14846 0.38399 0.45778 1.13257 0.85906 0.98518 0.85363 1.16253 1.19234 1.01105 0.28656 0.30180 0.35141 1.13239 0.85931 0.95915 0.89056 0.98729 1.19530 1.25772 0.20006 0.39843 0.50302 1.13254 0.85915 0.97550 0.86112 1.30191 1.04137 1.02971 0.46157 0.21211 0.38216 1.17426 0.81394 0.75295 0.39656 0.92392 0.90438 0.81458 -0.14045 -0.26925 0.23441 1.17442 0.81381 0.77491 0.34288 0.83919 0.90154 0.79825 -0.02826 0.02348 0.18655 1.17445 0.81381 0.76102 0.60735 0.92429 0.98142 0.68114 0.00401 0.18432 0.18804 1.17429 0.81400 0.74955 0.45957 0.91088 0.88088 0.83221 -0.05700 -0.08343 0.25511 1.17436 0.81400 0.75163 0.55920 0.90072 0.95460 0.76435 0.00727 0.18845 0.21881 1.17434 0.81409 0.75265 0.54347 0.89692 0.95677 0.77511 0.01651 0.15806 0.23416 1.17461 0.81381 0.79561 0.27728 0.77431 0.90620 0.76283 0.09511 0.14340 0.16199 1.17446 0.81399 0.74509 0.67027 0.81791 0.89274 0.83386 -0.02520 -0.03212 0.25132 1.17442 0.81407 0.75775 0.54374 0.95523 0.90116 0.74513 0.12774 -0.06035 0.21824 1.17460 0.81388 0.80395 0.23303 0.85780 0.85627 0.73609 0.11933 0.10394 0.17186 0.50499 0.19902 0.50900 0.21760 0.50780 0.21566 0.50948 0.22286 0.47143 0.13968 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl O O O O C C C C C C C C C C H H H H H -0.033201 -0.254003 -0.136123 -0.383223 -0.257129 0.394704 0.173232 -0.319857 0.063929 -0.333378 -0.322079 0.094848 -0.142321 -0.177129 0.129249 0.295997 0.273400 0.276537 0.267658 0.388889 0.00000 9.23256946e-01 4.64653689e-01 1.41070846e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3467 1.1810 0.0359 2.6274 -88.1194 -99.2718 -92.3809 -11.5391 0.1724 -0.1916 5.1380 -6.0145 0.8765 -11.5391 0.1724 -0.1916 -169.3245 -35.3766 7.9406 16.4526 -14.1909 1.6593 -43.1565 -11.7311 4.2343 -0.5183 -4034.6033 -1115.6093 -95.2907 -387.9240 -25.3523 -128.7171 6.1933 -42.5876 5.6770 -999.2023 -779.2563 -197.9034 -2.7491 -17.7254 -44.9148 0 -1144.1115452 4.852E-9 2.895E-4 3.8199883,-4.4716217,0.6516334,-8.579072,0.1281678,-0.1424727 C01 [X(C10H5Cl1O4)] 0.9232569 0.4646537 0.0141071 @ -0.000198101 -0.000097762 -0.000004818 -0.001061314 0.000330932 -0.000024412 -0.000004450 0.000127102 0.000004608 0.000030896 0.000277760 0.000034861 0.000038098 -0.000338674 0.000054614 0.000038208 -0.000261087 0.000000985 0.000303685 0.000416218 0.000001635 -0.000556587 0.000014636 -0.000007606 0.000164487 0.000483807 0.000037597 0.000042739 -0.000031767 -0.000000861 0.000053130 -0.000071416 0.000004337 0.001071811 -0.001111255 0.000031895 0.000194248 0.000203416 0.000001298 0.000001290 -0.000103917 0.000001757 -0.000176269 0.000243728 -0.000137472 0.000124729 -0.000011999 0.000000091 0.000016784 0.000005553 -0.000002105 -0.000063935 -0.000006149 0.000001234 -0.000009585 0.000011609 0.000000234 -0.000009866 -0.000080734 0.000002129 219.55759999999992 AuxInfo=1/0/N:14,11,10,8,6,13,9,7,15,12,1,4,5,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:20ClOO1OO1C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s2s6;s6;s8;s6;s7;s2s3s9;s1s10;s11s13;s4s5s9;s8;s10;s11;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000271643 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C10H5ClO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 219.55759999999992 0 1 AuxInfo=1/0/N:14,11,10,8,6,13,9,7,15,12,1,4,5,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:20ClOO1OO1C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s2s6;s6;s8;s6;s7;s2s3s9;s1s10;s11s13;s4s5s9;s8;s10;s11;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28791.inp" -scrdir="/scratch/" chk=000271643-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 000271643 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 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 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.001181 0.000302 0.006973 0.001921 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -8.954108e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 988.2126785977 168 392 168 57 57 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 0 219.55759999999992 AuxInfo=1/0/N:14,11,10,8,6,13,9,7,15,12,1,4,5,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:20ClOO1OO1C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s2s6;s6;s8;s6;s7;s2s3s9;s1s10;s11s13;s4s5s9;s8;s10;s11;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.002988 0.000000 8.128355 2.301383 0.000000 8.954992 4.337674 2.764881 0.000000 7.820330 4.911991 4.360467 2.317460 0.000000 4.112393 2.449253 4.160386 4.899039 4.239147 0.000000 4.617783 1.385665 3.586218 5.132819 5.096008 1.428813 0.000000 5.301860 2.810330 3.679266 3.669505 2.804158 1.436020 2.451678 0.000000 6.562188 2.484805 2.466949 2.421830 2.427531 2.479353 2.852247 1.389001 0.000000 2.785855 3.737795 5.584190 6.171297 5.128104 1.426262 2.462325 2.516910 3.792352 0.000000 4.107533 2.398134 4.697164 6.514270 6.482887 2.474777 1.413076 3.760976 4.265008 2.854531 0.000000 6.955145 1.489290 1.234294 2.858264 3.761122 2.935811 2.529139 2.498597 1.474265 4.361801 3.797215 0.000000 1.818249 4.185157 6.323876 7.331482 6.482009 2.432459 2.799720 3.770940 4.911435 1.397298 2.444400 5.168071 0.000000 2.792556 3.682782 5.972272 7.494922 7.075224 2.836702 2.431442 4.271123 5.118089 2.461518 1.406409 4.959663 1.419550 0.000000 7.740354 3.896328 3.105469 1.386918 1.258627 3.803349 4.343758 2.446146 1.494936 4.959457 5.756829 2.603336 6.205645 6.555876 0.000000 5.427264 3.907119 4.579498 3.944277 2.394277 2.201676 3.453618 1.096857 2.126626 2.777204 4.666417 3.472888 4.162418 4.945641 2.570800 0.000000 2.929023 4.631561 6.246332 6.384367 4.960485 2.188946 3.456411 2.769638 4.154068 1.094188 3.948718 5.012515 2.174116 3.455378 5.065522 2.579237 0.000000 4.976782 2.614830 4.767351 6.943254 7.224793 3.458791 2.170999 4.622190 4.882354 3.947467 1.093030 4.104040 3.445291 2.184228 6.368644 5.602406 5.041652 0.000000 2.910842 4.568900 6.869730 8.542405 8.169022 3.930372 3.428021 5.364921 6.186575 3.443878 2.174112 5.929570 2.182032 1.093800 7.636679 6.023780 4.348269 2.526494 0.000000 9.688581 5.324546 3.720430 0.996563 2.380152 5.709591 6.064512 4.389600 3.272180 6.905813 7.459903 3.850670 8.130947 8.387844 1.949458 4.458998 6.998919 7.923320 9.449920 0.000000 C10H5ClO4 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 0 219.55759999999992 AuxInfo=1/0/N:14,11,10,8,6,13,9,7,15,12,1,4,5,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:20ClOO1OO1C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s2s6;s6;s8;s6;s7;s2s3s9;s1s10;s11s13;s4s5s9;s8;s10;s11;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;; 1.2453196 0.2659509 0.2191493 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= 5460 NPrTT= 28295 LenC2= 4833 LenP2D= 16557. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 5.91D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 161 161 161 161 161 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1143.81226635475 -1143.51470787303 0.297558481721 -1143.96567518294 -0.450967309910 -1144.00287058400 -0.037195401063 -1144.08757672623 -0.084706142223 -1144.10662837574 -0.019051649518 -1144.11091775225 -0.004289376502 -1144.11144364815 -0.000525895904 -1144.11153957017 -0.000095922018 -1144.11154529941 -0.000005729244 -1144.11153507810 0.000010221316 -1144.11153363650 0.000001441594 -1144.11153547828 -0.000001841780 -1144.11153538659 0.000000091695 -1144.11153551885 -0.000000132259 -1144.11153552124 -0.000000002395 -1144.11153552171 -0.000000000471 -1144.11153552179 -0.000000000076 -1144.11153552178 0.000000000006 -1144.11153552178 -0.000000000001 -1144.11153552 20 1.139763087366e+03 -4.669096692758e+03 1.397009391273e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289176. IVT= 105550 IEndB= 105550 NGot= 939524096 MDV= 838648241 LenX= 838648241 LenY= 838619576 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 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= 939523724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103189861. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 1.00D-14 1.59D-09 XBig12= 8.33D+02 1.68D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 1.00D-14 1.59D-09 XBig12= 2.46D+02 3.10D+00. 60 vectors produced by pass 2 Test12= 1.00D-14 1.59D-09 XBig12= 1.53D+00 1.96D-01. 60 vectors produced by pass 3 Test12= 1.00D-14 1.59D-09 XBig12= 2.73D-03 7.06D-03. 59 vectors produced by pass 4 Test12= 1.00D-14 1.59D-09 XBig12= 1.72D-06 1.48D-04. 19 vectors produced by pass 5 Test12= 1.00D-14 1.59D-09 XBig12= 2.50D-10 2.66D-06. 2 vectors produced by pass 6 Test12= 1.00D-14 1.59D-09 XBig12= 4.67D-14 2.82D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 320 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 247.134 1.947 133.142 -0.003 0.006 48.345 515.825 27.847 307.343 -0.013 0.037 70.363 (Enter /mnt/data/applications/G09/g09/l716.exe) PT859S 2018-03-15T16:38:20.000+01:00 -100.72668 -18.84151 -18.82592 -18.78132 -18.78040 -10.05992 -10.05723 -10.01458 -9.99782 -9.97316 -9.97272 -9.96854 -9.96003 -9.95868 -9.95123 -9.20563 -7.03160 -7.01754 -7.01721 -1.03705 -1.03155 -0.97366 -0.95153 -0.84424 -0.80451 -0.78343 -0.73160 -0.70609 -0.65334 -0.61553 -0.59720 -0.58705 -0.53579 -0.51416 -0.48563 -0.45875 -0.44153 -0.44101 -0.43541 -0.42529 -0.41415 -0.41173 -0.39143 -0.38314 -0.37908 -0.37133 -0.35266 -0.34414 -0.32900 -0.32617 -0.29232 -0.29201 -0.28747 -0.25970 -0.25334 -0.25043 -0.23455 -0.14340 -0.08144 -0.07001 -0.05599 -0.03855 0.02739 0.03042 0.03325 0.08014 0.08131 0.09123 0.11067 0.12173 0.13027 0.14802 0.15879 0.17002 0.18608 0.19316 0.20570 0.21224 0.23330 0.24878 0.25060 0.25438 0.26865 0.27565 0.27796 0.29199 0.31661 0.32664 0.32759 0.33405 0.33831 0.35139 0.35370 0.35952 0.36548 0.37473 0.38236 0.39398 0.41307 0.42295 0.43313 0.43470 0.45179 0.46436 0.49190 0.49298 0.49757 0.52434 0.54880 0.57636 0.59238 0.59646 0.61631 0.63179 0.64236 0.65127 0.67095 0.69121 0.71365 0.72815 0.74157 0.76641 0.76982 0.78663 0.80337 0.82439 0.83102 0.84483 0.86541 0.89500 0.91745 0.93697 0.95508 0.97442 1.00361 1.04680 1.07262 1.08532 1.09478 1.14328 1.15881 1.20352 1.26889 1.33674 1.39723 1.57284 1.66456 1.70341 1.73157 5.85257 5.88481 5.88707 8.79435 22.19959 22.39458 22.45694 22.50429 22.52119 22.55435 22.61042 22.65416 22.70646 22.73875 41.44869 41.49536 41.52459 41.53869 217.69778 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 Cl O O O O C C C C C C C C C C H H H H H -0.033241 -0.253947 -0.136119 -0.383230 -0.257145 0.394772 0.173070 -0.319788 0.063987 -0.333311 -0.322074 0.094788 -0.142300 -0.177174 0.129256 0.295977 0.273388 0.276528 0.267679 0.388885 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 15 Cl O O O O C C C C C C C C C C -0.033241 -0.253947 -0.136119 0.005655 -0.257145 0.394772 0.173070 -0.023812 0.063987 -0.059923 -0.045547 0.094788 -0.142300 0.090505 0.129256 0.00000 -9.57672944e-01 -3.88532617e-01 6.35420022e-04 2.47134047e+02 1.94723297e+00 1.33141909e+02 -2.83943525e-03 5.66463260e-03 4.83454429e+01 -5.0302 -4.8445 0.0010 0.0018 0.0021 6.0861 29.3627 55.9537 79.6767 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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