Gaussian 09 GINC-KIMIK2075 CBGUSER 000219995 EM64L-G09RevD.01 27-Nov-2017 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 191.61369999999994 0 1 AuxInfo=1/0/N:10,8,9,12,5,11,7,6,4,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:19ClSOC3C3C3C3C3C3CC3C3HHHHHHH/rB:;;;s4;s2s4;s3s4;s5;s6;s5;s1s8s9;s2s7;s8;s9;s10;s10;s10;s12;s3;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26797.inp" -scrdir="/scratch/" chk=000219995.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 000219995 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 32 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 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 3 0 0 0 0 0 0 0 0 0 0 0 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 (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 3 4 4 4 5 5 6 7 8 8 9 9 10 10 10 12 11 6 12 7 19 5 6 7 8 10 9 12 11 13 11 14 15 16 17 18 1.7263 1.7488 1.743 1.3633 1.0017 1.4112 1.419 1.4662 1.4001 1.4929 1.3935 1.3601 1.4027 1.0901 1.3912 1.0891 1.1033 1.103 1.1018 1.0761 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 5 5 6 4 4 8 2 2 4 3 3 4 5 5 11 6 6 11 5 5 5 15 15 16 1 1 8 2 2 7 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 19 6 7 7 8 10 10 4 9 9 4 12 12 11 13 13 11 14 14 15 16 17 16 17 17 8 9 9 7 18 18 92.9603 111.9007 118.9255 131.1991 109.8753 118.7214 122.6507 118.6209 111.1811 125.7863 123.0325 125.4498 119.2525 115.2977 120.1708 120.2954 119.5337 116.2691 121.9172 121.8136 113.4208 110.6158 111.9881 107.8858 105.9204 106.6431 118.3282 118.7913 122.8805 110.6855 121.8304 127.4841 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 6 6 19 19 6 6 7 7 5 5 7 7 5 5 6 6 4 4 10 10 4 4 4 8 8 8 2 2 4 4 3 3 4 4 5 5 13 13 6 6 14 14 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 6 6 12 12 7 7 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 10 9 9 9 9 12 12 12 12 11 11 11 11 11 11 11 11 4 9 7 18 4 12 8 10 8 10 2 9 2 9 3 12 3 12 11 13 11 13 15 16 17 15 16 17 11 14 11 14 2 18 2 18 1 9 1 9 1 8 1 8 0.0588 179.9754 0.0106 179.9861 1.5624 -178.4809 0.0283 -178.9983 179.9543 0.9277 179.8335 -0.0858 -0.1073 179.9734 0.1484 -179.8099 -179.9205 0.1212 0.0475 -179.8699 179.1139 -0.8035 -26.0526 95.3166 -145.8733 154.9198 -83.711 35.0991 -179.846 0.1433 0.0612 -179.9495 179.9617 -0.0121 -0.0773 179.9489 179.952 -0.074 -0.1299 179.8441 179.9931 0.0191 0.0037 -179.9702 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 106 114 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 19 19 19 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= 4465 NPrTT= 22007 LenC2= 4105 LenP2D= 13954. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 4.27D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00301 0.01495 0.01538 0.01799 0.01853 0.01898 0.01946 0.02070 0.02093 0.02131 0.02162 0.02192 0.02269 0.03149 0.07074 0.07248 0.13807 0.15897 0.15999 0.16005 0.16034 0.16169 0.16554 0.20644 0.23506 0.24421 0.24840 0.24952 0.25002 0.25199 0.27098 0.29810 0.30759 0.32107 0.33186 0.33440 0.33499 0.33555 0.34811 0.34921 0.36500 0.37289 0.39654 0.43511 0.44866 0.46567 0.47081 0.47564 0.49608 0.51154 0.53465 RFO step: Lambda=-8.82843261D-07. 1 2 3 0.00165336 0.00000302 0.00000000 0.00000280 0.00000056 0.00000056 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 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 3.44730 3.41943 3.40750 2.65182 1.86529 2.70876 2.70670 2.76937 2.66518 2.87584 2.66416 2.60441 2.67507 2.06743 2.64868 2.06529 2.09314 2.09751 2.08331 2.05383 1.56424 1.94080 2.07463 2.26936 1.93919 2.06536 2.13987 2.07793 1.95840 2.17869 2.14604 2.20043 2.09051 1.99211 2.10709 2.09206 2.08403 2.03285 2.13066 2.11967 1.95485 1.95705 1.93110 1.90138 1.86285 1.85137 2.06705 2.07574 2.14038 1.97074 2.09058 2.22186 -0.01262 3.13964 0.00919 -3.13481 -0.19428 2.96675 -0.00500 3.12939 3.13925 -0.00956 -3.12642 0.00473 0.01300 -3.13904 0.00986 3.13296 -3.12924 -0.00614 0.00083 3.14007 -3.13381 0.00543 -1.03859 1.10536 -3.11472 2.09574 -2.04349 0.01961 3.12978 -0.00969 -0.00004 -3.13951 3.12080 -0.01817 -0.00358 3.14064 3.14151 0.00409 0.00226 -3.13516 3.14138 -0.00440 -0.00232 3.13508 -0.00007 0.00013 0.00001 0.00004 -0.00002 -0.00002 -0.00001 -0.00004 -0.00003 0.00006 -0.00010 0.00001 -0.00002 0.00003 0.00001 0.00003 0.00005 -0.00007 0.00001 0.00003 -0.00001 -0.00006 -0.00003 0.00003 0.00000 0.00001 0.00013 -0.00015 -0.00002 0.00001 0.00001 0.00004 -0.00009 0.00005 0.00002 -0.00002 0.00000 0.00005 -0.00005 0.00000 0.00004 -0.00002 -0.00005 0.00001 -0.00002 0.00005 0.00003 0.00004 -0.00006 -0.00002 0.00009 -0.00007 0.00013 0.00007 -0.00014 -0.00005 -0.00009 -0.00004 0.00001 0.00000 0.00004 0.00003 -0.00007 -0.00001 -0.00009 -0.00003 0.00000 -0.00004 0.00003 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00003 0.00005 0.00000 0.00002 0.00004 0.00007 0.00003 0.00000 -0.00004 0.00007 -0.00002 0.00011 0.00002 0.00003 0.00000 0.00002 -0.00001 -0.00003 0.00000 0.00001 0.00004 0.00016 -0.00006 -0.00006 -0.00006 0.00003 0.00018 0.00008 0.00015 -0.00001 0.00000 0.00001 -0.00011 -0.00012 -0.00006 -0.00011 -0.00007 -0.00022 0.00003 0.00005 -0.00008 -0.00011 0.00003 -0.00004 0.00024 -0.00020 -0.00004 0.00016 -0.00012 0.00019 -0.00026 0.00008 0.00014 -0.00014 0.00000 -0.00008 0.00006 0.00003 -0.00019 0.00020 0.00000 -0.00010 0.00016 0.00018 -0.00007 0.00043 -0.00061 -0.00010 -0.00018 0.00028 0.00015 -0.00043 0.00029 0.00264 0.00173 -0.00285 -0.00096 0.00128 0.00164 -0.00013 -0.00021 0.00089 0.00081 -0.00102 -0.00013 -0.00186 -0.00096 -0.00093 -0.00128 0.00002 -0.00033 0.00025 0.00036 0.00033 0.00043 0.00243 0.00238 0.00183 0.00235 0.00230 0.00175 0.00127 0.00066 0.00026 -0.00035 0.00206 0.00000 0.00238 0.00031 0.00062 -0.00012 0.00052 -0.00022 -0.00088 -0.00014 -0.00028 0.00047 -0.00045 0.00035 0.00006 0.00011 -0.00011 -0.00025 -0.00007 -0.00020 0.00001 0.00015 -0.00017 0.00020 0.00013 0.00016 0.00019 0.00017 0.00041 -0.00022 -0.00004 0.00017 0.00018 -0.00030 -0.00009 -0.00013 0.00022 0.00010 0.00035 -0.00046 -0.00027 0.00035 -0.00007 0.00002 -0.00017 0.00013 0.00027 -0.00022 -0.00005 0.00047 -0.00049 0.00002 0.00047 -0.00028 -0.00059 0.00014 -0.00103 0.00129 0.00027 0.00040 -0.00068 -0.00025 0.00107 -0.00083 0.00107 0.00018 -0.00110 -0.00082 -0.00406 -0.00279 0.00026 -0.00012 0.00031 -0.00007 -0.00075 0.00012 -0.00080 0.00007 0.00112 -0.00010 0.00117 -0.00005 -0.00038 -0.00041 -0.00002 -0.00005 0.00069 0.00101 0.00206 0.00031 0.00063 0.00169 0.00061 0.00024 -0.00036 -0.00074 -0.00026 -0.00057 0.00087 0.00057 0.00012 0.00012 0.00015 0.00015 0.00025 0.00025 0.00062 0.00062 -0.00029 0.00029 0.00000 0.00005 -0.00008 -0.00007 0.00001 -0.00005 -0.00001 0.00015 -0.00016 0.00009 0.00001 0.00010 0.00008 0.00010 0.00019 -0.00019 0.00001 0.00010 0.00007 -0.00027 -0.00014 0.00011 0.00003 0.00006 0.00051 -0.00058 -0.00008 0.00009 0.00001 0.00016 -0.00031 0.00013 0.00019 -0.00016 -0.00003 0.00028 -0.00029 0.00002 0.00037 -0.00012 -0.00041 0.00007 -0.00060 0.00068 0.00017 0.00023 -0.00040 -0.00010 0.00064 -0.00054 0.00371 0.00191 -0.00396 -0.00178 -0.00279 -0.00115 0.00013 -0.00033 0.00120 0.00074 -0.00178 -0.00002 -0.00265 -0.00089 0.00019 -0.00138 0.00119 -0.00037 -0.00012 -0.00005 0.00031 0.00039 0.00311 0.00339 0.00390 0.00265 0.00294 0.00344 0.00188 0.00090 -0.00010 -0.00109 0.00180 -0.00057 0.00325 0.00088 0.00074 0.00000 0.00066 -0.00007 -0.00063 0.00011 0.00035 0.00109 3.44701 3.41971 3.40750 2.65187 1.86521 2.70869 2.70671 2.76932 2.66518 2.87598 2.66400 2.60449 2.67508 2.06753 2.64876 2.06539 2.09333 2.09732 2.08332 2.05392 1.56431 1.94053 2.07449 2.26947 1.93922 2.06542 2.14039 2.07735 1.95832 2.17878 2.14605 2.20058 2.09019 1.99224 2.10728 2.09190 2.08400 2.03313 2.13037 2.11969 1.95522 1.95693 1.93070 1.90145 1.86225 1.85205 2.06723 2.07597 2.13998 1.97064 2.09122 2.22132 -0.00891 3.14155 0.00523 -3.13659 -0.19707 2.96560 -0.00487 3.12906 3.14044 -0.00882 -3.12820 0.00472 0.01034 -3.13993 0.01005 3.13159 -3.12806 -0.00652 0.00071 3.14003 -3.13350 0.00582 -1.03548 1.10875 -3.11083 2.09840 -2.04056 0.02305 3.13166 -0.00880 -0.00014 -3.14060 3.12260 -0.01874 -0.00032 3.14152 -3.14094 0.00409 0.00292 -3.13524 3.14075 -0.00429 -0.00197 3.13617 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000146 0.000051 0.006766 0.001653 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.035923e-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 1 2 2 3 3 4 4 4 5 5 6 7 8 8 9 9 10 10 10 12 11 6 12 7 19 5 6 7 8 10 9 12 11 13 11 14 15 16 17 18 1.8242 1.8095 1.8032 1.4033 0.9871 1.4334 1.4323 1.4655 1.4104 1.5218 1.4098 1.3782 1.4156 1.094 1.4016 1.0929 1.1076 1.11 1.1024 1.0868 -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 = 0.0001|-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 = -0.0001|-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 6 7 5 5 6 4 4 8 2 2 4 3 3 4 5 5 11 6 6 11 5 5 5 15 15 16 1 1 8 2 2 7 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 19 6 7 7 8 10 10 4 9 9 4 12 12 11 13 13 11 14 14 15 16 17 16 17 17 8 9 9 7 18 18 89.6241 111.1997 118.8673 130.025 111.1076 118.3365 122.6057 119.0566 112.2081 124.8297 122.9593 126.0752 119.7772 114.1393 120.7274 119.8665 119.406 116.4737 122.0778 121.4484 112.0044 112.1305 110.644 108.9409 106.7335 106.0759 118.4335 118.9313 122.6348 112.9151 119.7817 127.3031 -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 = 0.0001|-DE/DX = -0.0001|-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|-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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 12 12 6 6 19 19 6 6 7 7 5 5 7 7 5 5 6 6 4 4 10 10 4 4 4 8 8 8 2 2 4 4 3 3 4 4 5 5 13 13 6 6 14 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 6 6 12 12 7 7 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 10 9 9 9 9 12 12 12 12 11 11 11 11 11 11 11 4 9 7 18 4 12 8 10 8 10 2 9 2 9 3 12 3 12 11 13 11 13 15 16 17 15 16 17 11 14 11 14 2 18 2 18 1 9 1 9 1 8 1 -0.7233 179.8881 0.5265 -179.6113 -11.1316 169.9823 -0.2863 179.3006 179.8655 -0.5476 -179.1307 0.2711 0.7446 -179.8535 0.565 179.5055 -179.2925 -0.352 0.0477 179.913 -179.5543 0.3111 -59.5069 63.3323 -178.4605 120.0772 -117.0836 1.1236 179.3231 -0.5553 -0.0022 -179.8806 178.8086 -1.0411 -0.2049 179.9454 -180.0046 0.2343 0.1294 -179.6317 179.9877 -0.2523 -0.1331 -DE/DX = 0.0001|-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 = -0.0001|-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 = 0.0001|-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 = 0.0|-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 = 0.0|-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 0 191.61369999999994 AuxInfo=1/0/N:10,8,9,12,5,11,7,6,4,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:19ClSOC3C3C3C3C3C3CC3C3HHHHHHH/rB:;;;s4;s2s4;s3s4;s5;s6;s5;s1s8s9;s2s7;s8;s9;s10;s10;s10;s12;s3;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.490219 0.000000 6.971329 3.864287 0.000000 4.509327 2.620114 2.515372 0.000000 4.001455 3.960302 3.186800 1.411162 0.000000 3.961429 1.748767 3.671837 1.419008 2.437626 0.000000 5.953459 2.561746 1.363307 1.466220 2.620475 2.361794 0.000000 2.691797 4.508581 4.566999 2.418807 1.400112 2.770358 3.838606 0.000000 2.688596 2.801805 4.940608 2.472101 2.861954 1.393512 3.695252 2.453930 0.000000 5.172185 5.158702 3.098235 2.548202 1.492896 3.830328 3.186141 2.488280 4.353898 0.000000 1.726271 4.037331 5.257993 2.783344 2.429422 2.364990 4.228643 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-0.02046 -0.02097 0.01045 -0.03342 -0.01655 0.01720 -0.02550 0.03551 0.01246 -0.02749 -0.04362 0.00130 -0.00474 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 0.74381 1.22405 0.97433 1.00992 1.08721 0.92431 1.78337 1.80331 1.80235 0.22827 0.22689 0.22763 0.68388 0.93492 0.91537 0.53009 0.94618 0.96585 0.74102 1.22739 0.97725 1.00735 1.08918 0.82736 1.79030 1.79941 1.80810 0.21144 0.20988 0.20910 0.60460 0.72419 0.82705 0.27720 0.49904 0.85826 1.13224 0.85950 0.94469 0.88715 1.17028 0.98917 1.31810 0.40083 0.17723 0.52273 1.17423 0.81382 0.74406 0.44482 0.89879 0.91268 0.83848 0.00092 -0.27494 0.22923 1.17434 0.81392 0.75635 0.34565 0.92575 0.90251 0.77571 -0.15818 -0.18396 0.20679 1.17428 0.81378 0.73836 0.71434 0.92797 0.88457 0.82480 0.02566 -0.00480 0.28435 1.17434 0.81394 0.77054 0.23038 0.87144 0.85049 0.85375 0.03884 -0.05577 0.18587 1.17431 0.81402 0.74666 0.53108 0.92601 0.91674 0.80218 0.08911 0.13935 0.23919 1.17428 0.81406 0.74583 0.52184 0.90916 0.94202 0.80191 0.03257 0.14031 0.20663 1.17416 0.81428 0.72249 0.75037 0.91184 0.89901 0.93607 0.20821 0.16018 0.23863 1.17437 0.81398 0.75440 0.59860 0.79377 0.96372 0.84182 -0.05782 0.00965 0.25414 1.17420 0.81415 0.74033 0.69553 0.93000 0.87087 0.87990 0.18977 0.05759 0.31821 0.51408 0.22791 0.51174 0.21470 0.52562 0.28377 0.50688 0.23218 0.50870 0.23999 0.50692 0.19581 0.47914 0.19307 -0.0416 2.4750 0.0525 2.4759 -91.6201 -72.7637 -87.2207 0.9162 -0.0159 0.1170 -7.7519 11.1045 -3.3525 0.9162 -0.0159 0.1170 -57.2787 71.6884 0.1889 -16.1641 5.4412 -1.2490 -15.5041 18.9869 -0.3024 -0.2880 -2489.7916 -1141.1217 -104.6365 60.3114 -32.6979 -51.0123 -4.3244 -34.3264 -0.0125 -551.1447 -434.8153 -223.0967 -0.3918 -10.0270 -11.2610 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 191.61369999999994 AuxInfo=1/0/N:10,8,9,12,5,11,7,6,4,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:19ClSOC3C3C3C3C3C3CC3C3HHHHHHH/rB:;;;s4;s2s4;s3s4;s5;s6;s5;s1s8s9;s2s7;s8;s9;s10;s10;s10;s12;s3;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.644509 0.000000 7.130477 3.999979 0.000000 4.638293 2.699075 2.557104 0.000000 4.118455 4.058829 3.213893 1.433414 0.000000 4.080991 1.809483 3.739712 1.432324 2.467517 0.000000 6.086041 2.661971 1.403282 1.465489 2.627600 2.389777 0.000000 2.791207 4.595766 4.606078 2.441905 1.410355 2.794375 3.854932 0.000000 2.786792 2.859334 5.015108 2.497260 2.892261 1.409813 3.733607 2.471520 0.000000 5.307472 5.282030 3.101466 2.592597 1.521827 3.886580 3.199957 2.527820 4.413246 0.000000 1.824235 4.113442 5.322193 2.814379 2.456258 2.390373 4.262839 1.415585 1.401619 3.839349 0.000000 6.607891 1.803171 2.406153 2.387266 3.775674 2.546143 1.378194 4.801059 3.941916 4.553237 4.849355 0.000000 2.895494 5.689660 5.343621 3.439747 2.173193 3.888021 4.780850 1.094037 3.447908 2.721165 2.172926 5.824383 0.000000 2.930577 3.074996 5.930483 3.492519 3.985123 2.195119 4.583522 3.463343 1.092904 5.505888 2.181143 4.522609 4.347998 0.000000 6.004682 5.472624 2.849711 2.931585 2.192254 4.270197 3.211003 3.273756 4.943931 1.107645 4.502034 4.547715 3.498183 6.018233 0.000000 5.987604 5.517943 2.906646 2.959345 2.195592 4.295481 3.255690 3.259081 4.954904 1.109953 4.495733 4.597638 3.468724 6.031345 1.804717 0.000000 5.181666 6.186814 4.189148 3.494410 2.171249 4.638154 4.274853 2.603355 4.886762 1.102438 4.017777 5.608205 2.328215 5.954321 1.773531 1.767781 0.000000 7.682184 2.525759 2.756584 3.434759 4.780040 3.607168 2.212726 5.867282 4.984428 5.392818 5.933469 1.086840 6.873104 5.481961 5.276846 5.330362 6.478921 0.000000 6.921328 4.640192 0.987068 2.644213 2.831924 4.012495 1.986276 4.235566 5.129061 2.323478 5.173872 3.228375 4.814441 6.133611 2.110672 2.018413 3.364370 3.706576 0.000000 1.1568358 0.4959580 0.3479371 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= 145 145 145 145 145 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 4465 NPrTT= 22007 LenC2= 4090 LenP2D= 13832. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 4.72D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 145 145 145 145 145 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1279.50798677584 -1279.56152578978 -0.053539013948 -1279.73797070702 -0.176444917237 -1279.72407619653 0.013894510491 -1279.75482865922 -0.030752462693 -1279.75877336616 -0.003944706939 -1279.75883679330 -0.000063427142 -1279.75885711976 -0.000020326458 -1279.75885813216 -0.000001012398 -1279.75892943519 -0.000071303034 -1279.75892960582 -0.000000170621 -1279.75892950339 0.000000102427 -1279.75892968067 -0.000000177277 -1279.75892968616 -0.000000005490 -1279.75892968709 -0.000000000936 -1279.75892968712 -0.000000000030 -1279.75892968710 0.000000000020 -1279.75892969 17 1.276170027485e+03 -4.695342756435e+03 1.302355879783e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942763. IVT= 87888 IEndB= 87888 NGot= 402653184 MDV= 338431822 LenX= 338431822 LenY= 338408881 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.63598756e-02 9.73725948e-01 2.06737585e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 17 16 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.045550286 -0.005728651 0.001232461 0.002395968 -0.050674909 0.000007377 -0.015182286 0.034612298 -0.000288974 -0.012124554 -0.004170765 0.000096531 0.003493552 0.001863221 -0.002571506 0.001665525 0.006497851 0.000103520 0.014823588 0.007746679 0.000120744 -0.002708532 0.003736332 -0.000373194 0.000701703 -0.005767873 -0.000023775 -0.001952529 0.015204108 0.002137471 -0.021445603 0.001717242 0.000105143 -0.005298821 0.002376340 -0.000050815 0.001579672 0.002490793 -0.000384828 0.001857756 -0.002173275 -0.000022752 0.003535867 0.005020235 -0.003288869 -0.002424160 0.001964555 0.002323112 0.000925803 0.000069224 -0.000952522 -0.006032224 -0.002149405 -0.000145195 -0.009361012 -0.012633998 0.001976073 0.050674909 0.011689618 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1279.77510904171 -1279.77514870558 -0.000039663866 -1279.77514854635 0.000000159230 -1279.77514902702 -0.000000480670 -1279.77514916432 -0.000000137300 -1279.77514917822 -0.000000013901 -1279.77514917865 -0.000000000427 -1279.77514917879 -0.000000000146 -1279.77514917881 -0.000000000018 -1279.77514918 9 1.275383737530e+03 -4.661858302695e+03 1.286088133221e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942763. IVT= 87888 IEndB= 87888 NGot= 402653184 MDV= 338431822 LenX= 338431822 LenY= 338408881 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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0.00252 -0.00176 0.05850 0.04239 0.00206 0.00265 0.01726 -0.00369 -0.02858 -0.02026 -0.00716 0.13418 -0.39787 -0.09173 -0.70561 -0.50169 0.09928 0.12309 0.12940 -0.49953 0.26561 0.64327 0.03201 0.01851 0.20080 0.41213 0.14897 0.09749 0.07875 0.12024 0.03849 -0.00247 -0.54980 0.06778 0.50039 -0.69290 -0.96546 0.35653 -0.47673 0.04873 -0.14783 0.83276 -0.16704 0.39303 -0.05617 0.49931 0.31520 0.01745 0.12089 -0.11543 -1.06158 0.58647 0.01469 0.14690 0.31020 -0.03290 0.26165 0.35558 0.01147 0.18221 -0.10593 -0.02306 0.03629 0.05003 -0.10016 -0.66456 -0.30321 0.14333 0.01319 -0.40648 0.24724 0.27612 -2.06902 -0.44638 -1.13410 0.01721 1.22610 0.03303 1.61372 -1.18251 0.44849 -0.62358 -0.15946 -0.46968 -0.39686 -1.71517 0.19179 0.37024 -0.01696 -0.03328 0.05502 -0.00198 0.00971 0.00813 0.00695 -0.02446 -0.04454 0.03234 -0.01774 -0.01023 -0.04061 0.01736 0.00754 -0.04145 -0.04306 -0.03492 0.00121 -0.00522 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 0.74383 1.22402 0.97463 1.01029 1.08854 0.92820 1.78195 1.80304 1.80253 0.22892 0.22724 0.22790 0.65861 0.92746 0.91437 0.56889 0.96396 0.98204 0.74106 1.22732 0.97817 1.00691 1.09343 0.85112 1.78952 1.79738 1.80842 0.21177 0.21043 0.20930 0.59079 0.69443 0.82717 0.31157 0.50345 0.87817 1.13229 0.85946 0.94694 0.89812 1.16054 0.98301 1.31618 0.40626 0.19918 0.52177 1.17428 0.81384 0.74478 0.47235 0.89523 0.90551 0.82870 -0.03871 -0.32168 0.22795 1.17439 0.81395 0.75498 0.37486 0.91325 0.89097 0.77217 -0.16065 -0.19310 0.21409 1.17437 0.81381 0.73489 0.74141 0.90868 0.86325 0.81765 0.04837 -0.01208 0.28325 1.17440 0.81398 0.76606 0.28250 0.86417 0.83573 0.84727 0.03311 -0.04647 0.19722 1.17435 0.81403 0.74992 0.53524 0.92032 0.91495 0.79136 0.10928 0.16261 0.24475 1.17432 0.81408 0.74777 0.53696 0.90124 0.94147 0.79361 0.03124 0.13809 0.21311 1.17418 0.81432 0.71936 0.76397 0.93337 0.87984 0.92211 0.28944 0.16933 0.20247 1.17450 0.81399 0.75033 0.63515 0.74982 0.95004 0.83382 -0.04456 -0.02350 0.25283 1.17431 0.81415 0.73894 0.71027 0.91366 0.85087 0.86118 0.19414 0.05741 0.31950 0.51216 0.22939 0.50934 0.21781 0.50649 0.24867 0.50775 0.26601 0.50985 0.23351 0.50372 0.21267 0.48331 0.14605 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl S O C C C C C C C C C H H H H H H H -0.056394 0.269569 -0.423764 0.297748 0.445092 -0.373592 0.232041 -0.416813 -0.291893 -0.868391 -0.092434 -0.634438 0.258448 0.272849 0.244841 0.226244 0.256638 0.283613 0.370635 0.00000 -1.83548208e-01 9.14670324e-01 9.54538193e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4665 2.3249 0.2426 2.3836 -92.9187 -72.3824 -87.8669 0.8897 -0.8566 0.5931 -8.5294 12.0069 -3.4776 0.8897 -0.8566 0.5931 -66.0700 73.0433 0.6201 -18.3346 7.3667 1.9305 -17.6788 20.3503 1.1518 -2.0428 -2610.1129 -1184.9541 -104.7801 69.0508 -20.0315 -48.3927 2.4197 -14.8757 0.6341 -572.7460 -453.2890 -234.8947 5.8399 -7.6580 -13.4669 0 -1279.7751492 7.774E-9 8.77E-5 -6.3413692,8.9268634,-2.5854942,0.6614998,-0.6368307,0.4409764 C01 [X(C9H7Cl1O1S1)] -0.1835482 0.9146703 0.0954538 @ -0.000069227 0.000016265 0.000029333 -0.000061589 -0.000082412 0.000261701 -0.000078782 0.000027022 -0.000110719 -0.000018671 -0.000008911 0.000024803 -0.000057404 -0.000118903 0.000060415 0.000205468 0.000056561 -0.000180233 0.000145641 -0.000002426 0.000164705 -0.000068130 -0.000019552 0.000014752 -0.000134814 0.000114026 -0.000093412 -0.000004840 0.000100161 0.000146641 0.000159612 0.000004750 -0.000035580 -0.000015408 -0.000085317 -0.000199998 0.000009310 0.000035506 0.000003886 -0.000006982 -0.000035735 0.000035356 -0.000027176 0.000030899 -0.000038545 0.000044635 -0.000034760 -0.000048125 0.000022092 -0.000020076 -0.000079792 -0.000044222 0.000068064 -0.000029395 0.000000490 -0.000045162 0.000074206 191.61369999999994 AuxInfo=1/0/N:10,8,9,12,5,11,7,6,4,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:19ClSOC3C3C3C3C3C3CC3C3HHHHHHH/rB:;;;s4;s2s4;s3s4;s5;s6;s5;s1s8s9;s2s7;s8;s9;s10;s10;s10;s12;s3;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000219995 EM64L-G09RevD.01 27-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C9H7ClOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 191.61369999999994 0 1 AuxInfo=1/0/N:10,8,9,12,5,11,7,6,4,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:19ClSOC3C3C3C3C3C3CC3C3HHHHHHH/rB:;;;s4;s2s4;s3s4;s5;s6;s5;s1s8s9;s2s7;s8;s9;s10;s10;s10;s12;s3;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27283.inp" -scrdir="/scratch/" chk=000219995-Freq.chk nprocshared=4 mem=3GB #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 000219995 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 32 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 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 3 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000264 0.000088 0.219242 0.036021 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.301105e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 820.6112490257 150 340 150 51 51 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 191.61369999999994 AuxInfo=1/0/N:10,8,9,12,5,11,7,6,4,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:19ClSOC3C3C3C3C3C3CC3C3HHHHHHH/rB:;;;s4;s2s4;s3s4;s5;s6;s5;s1s8s9;s2s7;s8;s9;s10;s10;s10;s12;s3;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.644510 0.000000 7.130477 3.999979 0.000000 4.638293 2.699075 2.557103 0.000000 4.118456 4.058829 3.213892 1.433414 0.000000 4.080992 1.809483 3.739712 1.432324 2.467518 0.000000 6.086041 2.661970 1.403282 1.465489 2.627601 2.389777 0.000000 2.791207 4.595766 4.606078 2.441905 1.410356 2.794375 3.854932 0.000000 2.786793 2.859334 5.015108 2.497260 2.892262 1.409813 3.733607 2.471519 0.000000 5.307472 5.282029 3.101466 2.592597 1.521826 3.886580 3.199957 2.527820 4.413246 0.000000 1.824235 4.113442 5.322193 2.814380 2.456258 2.390373 4.262839 1.415585 1.401620 3.839348 0.000000 6.607892 1.803171 2.406153 2.387266 3.775674 2.546143 1.378194 4.801059 3.941916 4.553237 4.849356 0.000000 2.895494 5.689660 5.343622 3.439748 2.173194 3.888022 4.780851 1.094037 3.447908 2.721165 2.172926 5.824383 0.000000 2.930578 3.074996 5.930483 3.492519 3.985123 2.195119 4.583522 3.463343 1.092904 5.505888 2.181143 4.522608 4.347999 0.000000 6.004683 5.472624 2.849711 2.931585 2.192254 4.270197 3.211004 3.273756 4.943931 1.107645 4.502035 4.547716 3.498183 6.018233 0.000000 5.987604 5.517943 2.906646 2.959345 2.195591 4.295481 3.255690 3.259081 4.954904 1.109953 4.495733 4.597638 3.468724 6.031345 1.804717 0.000000 5.181667 6.186815 4.189148 3.494411 2.171249 4.638155 4.274854 2.603356 4.886762 1.102439 4.017777 5.608206 2.328216 5.954321 1.773532 1.767781 0.000000 7.682184 2.525758 2.756584 3.434759 4.780040 3.607167 2.212726 5.867282 4.984427 5.392818 5.933469 1.086839 6.873104 5.481960 5.276846 5.330362 6.478922 0.000000 6.921329 4.640191 0.987068 2.644213 2.831924 4.012495 1.986276 4.235567 5.129061 2.323479 5.173873 3.228375 4.814442 6.133611 2.110673 2.018414 3.364371 3.706576 0.000000 C9H7ClOS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 191.61369999999994 AuxInfo=1/0/N:10,8,9,12,5,11,7,6,4,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:19ClSOC3C3C3C3C3C3CC3C3HHHHHHH/rB:;;;s4;s2s4;s3s4;s5;s6;s5;s1s8s9;s2s7;s8;s9;s10;s10;s10;s12;s3;/rC:;;;;;;;;;;;;;;;;;;; 1.1568359 0.4959579 0.3479370 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= 4465 NPrTT= 22007 LenC2= 4090 LenP2D= 13832. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 4.72D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 145 145 145 145 145 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1279.53754140716 -1279.57543407033 -0.037892663168 -1279.75349554359 -0.178061473255 -1279.73776240481 0.015733138776 -1279.76965328566 -0.031890880854 -1279.77490912363 -0.005255837971 -1279.77499158700 -0.000082463368 -1279.77501916378 -0.000027576775 -1279.77502140893 -0.000002245154 -1279.77514385876 -0.000122449831 -1279.77514402617 -0.000000167407 -1279.77514394193 0.000000084236 -1279.77514410344 -0.000000161504 -1279.77514411038 -0.000000006945 -1279.77514411191 -0.000000001531 -1279.77514411195 -0.000000000040 -1279.77514411196 -0.000000000011 -1279.77514411199 -0.000000000029 -1279.77514411 18 1.275383727839e+03 -4.661858156872e+03 1.286088035895e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943007. IVT= 88132 IEndB= 88132 NGot= 402653184 MDV= 338431578 LenX= 338431578 LenY= 338408637 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= 11325 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 402652840 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65860748. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 8.41D-15 1.67D-09 XBig12= 4.50D+02 1.14D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 8.41D-15 1.67D-09 XBig12= 1.14D+02 1.86D+00. 57 vectors produced by pass 2 Test12= 8.41D-15 1.67D-09 XBig12= 1.21D+00 1.40D-01. 57 vectors produced by pass 3 Test12= 8.41D-15 1.67D-09 XBig12= 1.63D-03 5.63D-03. 49 vectors produced by pass 4 Test12= 8.41D-15 1.67D-09 XBig12= 3.99D-07 5.90D-05. 12 vectors produced by pass 5 Test12= 8.41D-15 1.67D-09 XBig12= 4.44D-11 7.18D-07. 2 vectors produced by pass 6 Test12= 8.41D-15 1.67D-09 XBig12= 6.09D-15 1.23D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 291 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 181.178 -8.994 142.957 -0.012 -0.358 51.909 369.282 -34.755 314.598 0.293 -0.936 77.481 (Enter /mnt/data/applications/G09/g09/l716.exe) PT638.700S 2017-11-27T13:26:49.000+01:00 -100.70847 -88.12385 -18.80051 -9.98031 -9.97618 -9.95790 -9.94726 -9.93937 -9.93328 -9.93010 -9.92661 -9.92513 -9.18747 -7.72528 -7.01327 -6.99946 -6.99916 -5.74758 -5.74298 -5.73581 -0.97970 -0.83339 -0.80055 -0.76216 -0.72329 -0.67940 -0.67075 -0.64059 -0.56188 -0.55396 -0.52997 -0.49927 -0.45872 -0.43193 -0.42655 -0.41030 -0.40240 -0.37777 -0.37484 -0.37135 -0.35406 -0.35183 -0.34576 -0.31874 -0.31014 -0.30198 -0.27633 -0.27434 -0.24517 -0.22489 -0.18770 -0.07103 -0.05301 -0.03030 -0.01200 0.00595 0.02509 0.05357 0.08762 0.09025 0.10883 0.11702 0.12837 0.13564 0.15266 0.15456 0.16771 0.17446 0.20892 0.22205 0.22815 0.25664 0.26980 0.27383 0.29134 0.29508 0.30707 0.31977 0.33570 0.34415 0.34595 0.35010 0.35820 0.36970 0.37622 0.38874 0.39445 0.40332 0.41374 0.43021 0.44129 0.45177 0.46403 0.49564 0.51705 0.53267 0.53440 0.56630 0.57476 0.57572 0.59731 0.63046 0.63822 0.68052 0.68582 0.71240 0.74017 0.75656 0.77492 0.78527 0.80708 0.86699 0.87350 0.91247 0.95252 0.96195 0.96627 0.99486 1.03924 1.05790 1.07128 1.09796 1.11468 1.14826 1.17272 1.25684 1.26984 1.30162 1.37406 1.71430 5.08406 5.11781 5.22133 5.87028 5.90365 5.90572 7.44386 8.80988 22.24942 22.47294 22.54298 22.57906 22.60597 22.63370 22.69180 22.69611 22.77754 41.51473 191.70858 217.71166 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl S O C C C C C C C C C H H H H H H H -0.056405 0.269575 -0.423765 0.297751 0.445091 -0.373589 0.232031 -0.416809 -0.291911 -0.868375 -0.092402 -0.634445 0.258446 0.272852 0.244834 0.226237 0.256637 0.283613 0.370635 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl S O C C C C C C C C C -0.056405 0.269575 -0.053130 0.297751 0.445091 -0.373589 0.232031 -0.158364 -0.019058 -0.140667 -0.092402 -0.350832 0.00000 1.71567459e-01 9.16569362e-01 -9.92772509e-02 1.81177862e+02 -8.99378075e+00 1.42957459e+02 -1.22165068e-02 -3.57622530e-01 5.19093889e+01 -0.0029 -0.0016 0.0016 2.3546 5.7772 8.7474 64.8806 89.9293 138.1940 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 64.8491 89.9208 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