Gaussian 09 GINC-KIMIK2027 CBGUSER 000284219 EM64L-G09RevD.01 30-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 180.26989999999995 0 1 AuxInfo=1/0/N:8,9,6,7,4,5,10,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:16SSS1C3C3C3C3C3C3C3HHHHHH/rB:;;;s1s4;s4;s5;s6;s7s8;s2s3s4;s6;s7;s8;s9;s1;s2;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27480.inp" -scrdir="/scratch/" chk=000284219.chk nprocshared=4 mem=7GB #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 000284219 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 32 32 32 12 12 12 12 12 12 12 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 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 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 4 4 4 5 6 6 7 7 8 8 9 5 15 10 16 10 5 6 10 7 8 11 9 12 9 13 14 1.7584 1.3508 1.751 1.3539 1.599 1.4038 1.4075 1.4674 1.3976 1.3956 1.0913 1.3971 1.0891 1.3996 1.0893 1.0898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 10 5 5 6 1 1 4 4 4 8 5 5 9 6 6 9 7 7 8 2 2 3 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 15 16 6 10 10 4 7 7 8 11 11 9 12 12 9 13 13 8 14 14 3 4 4 99.6797 100.1591 118.9516 122.4206 118.6234 117.9863 121.1749 120.8387 120.3046 119.7437 119.9515 119.632 120.9584 119.4094 120.1146 119.8673 120.018 120.1584 119.8644 119.9772 124.6446 110.9297 124.343 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 16 16 6 6 10 10 5 5 10 10 5 5 6 6 1 1 4 4 4 4 11 11 5 5 12 12 6 6 13 13 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 5 5 10 10 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 4 7 3 4 1 7 1 7 8 11 8 11 2 3 2 3 9 12 9 12 9 13 9 13 8 14 8 14 7 14 7 14 177.7826 -2.3229 -2.1336 -178.9423 179.8136 -0.0813 0.5879 -179.307 0.0769 -179.7612 179.3323 -0.5058 -93.8851 89.2947 86.8867 -89.9335 -179.8604 0.0165 0.0311 179.908 -0.0229 -179.9508 179.8149 -0.113 0.0243 179.9581 -179.8545 0.0793 -0.0284 -179.962 179.8994 -0.0343 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 81 100 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 16 16 16 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= 3570 NPrTT= 16878 LenC2= 3259 LenP2D= 10740. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 7.48D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00236 0.01067 0.01272 0.01820 0.01966 0.02083 0.02092 0.02106 0.02114 0.02129 0.02160 0.03155 0.05508 0.15033 0.15715 0.15958 0.16005 0.16010 0.18345 0.19477 0.22008 0.22419 0.23043 0.24107 0.25149 0.25404 0.25645 0.29605 0.31412 0.34578 0.34845 0.34851 0.34965 0.37741 0.40247 0.43396 0.44150 0.45029 0.45888 0.46697 0.48002 0.64804 RFO step: Lambda=-6.68073212D-07. 1 2 3 0.00200290 0.00000287 0.00000000 0.00000280 0.00000060 0.00000060 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 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 3.46459 2.65546 3.49147 2.61478 3.20173 2.72389 2.71172 2.78773 2.68753 2.64661 2.06892 2.65468 2.07112 2.67552 2.06798 2.06946 1.62005 1.64307 2.05049 2.15405 2.07863 2.14979 2.05431 2.07906 2.14050 2.06973 2.07260 2.12591 2.08154 2.07571 2.07996 2.09783 2.10538 2.09035 2.08755 2.10523 2.09480 1.99129 2.19701 2.92849 -0.20498 0.07110 -3.08377 3.13605 -0.01378 -0.01293 3.12044 0.00822 -3.10421 -3.12632 0.04443 -2.82071 0.30670 0.31339 -2.84239 3.14090 -0.00821 0.00709 3.14117 0.00454 -3.13133 3.11693 -0.01894 0.00593 3.13658 -3.12818 0.00248 -0.01168 3.14097 3.12417 -0.00637 -0.00003 -0.00006 0.00016 -0.00006 0.00010 0.00038 0.00015 -0.00004 0.00001 0.00002 -0.00001 0.00008 -0.00002 -0.00006 0.00002 0.00002 -0.00012 -0.00001 -0.00013 0.00022 -0.00009 0.00022 -0.00022 0.00000 0.00005 0.00001 -0.00006 0.00003 0.00003 -0.00005 0.00005 -0.00001 -0.00004 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00003 0.00004 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00003 0.00000 0.00003 0.00000 0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00009 -0.00020 0.00034 -0.00021 0.00021 0.00032 0.00030 0.00003 -0.00001 0.00016 -0.00013 0.00019 -0.00007 -0.00015 0.00002 0.00004 0.00022 0.00014 -0.00017 0.00016 0.00001 0.00017 -0.00030 0.00012 -0.00002 0.00022 -0.00021 -0.00008 0.00013 -0.00006 0.00007 0.00010 -0.00017 0.00007 0.00007 -0.00014 -0.00015 0.00019 -0.00002 0.00121 0.00134 -0.00091 0.00027 -0.00032 -0.00046 -0.00017 -0.00030 -0.00006 0.00025 -0.00021 0.00011 -0.00041 0.00084 -0.00026 0.00100 0.00052 0.00070 0.00064 0.00083 0.00042 0.00070 0.00010 0.00038 -0.00029 -0.00016 -0.00047 -0.00035 -0.00024 -0.00037 -0.00052 -0.00065 -0.00033 -0.00006 0.00043 -0.00010 0.00019 0.00050 0.00009 -0.00047 0.00008 -0.00015 0.00007 -0.00005 0.00000 0.00001 0.00004 0.00003 -0.00094 -0.00056 -0.00024 0.00027 -0.00004 0.00032 -0.00027 -0.00005 0.00018 0.00001 -0.00018 0.00013 0.00013 -0.00026 0.00007 -0.00005 -0.00002 -0.00009 0.00006 0.00003 0.00001 0.00008 -0.00010 0.00258 0.00223 0.00025 -0.00064 -0.00012 0.00023 -0.00097 -0.00062 -0.00028 -0.00058 0.00053 0.00023 -0.00189 -0.00284 -0.00276 -0.00371 0.00029 0.00063 -0.00004 0.00030 0.00013 0.00026 0.00044 0.00056 -0.00011 0.00024 -0.00045 -0.00010 0.00007 -0.00029 -0.00006 -0.00041 -0.00023 -0.00026 0.00077 -0.00031 0.00040 0.00082 0.00039 -0.00044 0.00006 0.00001 -0.00006 0.00014 -0.00007 -0.00014 0.00005 0.00006 -0.00072 -0.00042 -0.00041 0.00044 -0.00003 0.00049 -0.00056 0.00007 0.00016 0.00023 -0.00039 0.00006 0.00026 -0.00031 0.00014 0.00005 -0.00019 -0.00002 0.00012 -0.00010 -0.00015 0.00027 -0.00012 0.00379 0.00357 -0.00066 -0.00038 -0.00044 -0.00022 -0.00114 -0.00092 -0.00035 -0.00033 0.00032 0.00034 -0.00230 -0.00200 -0.00302 -0.00271 0.00081 0.00134 0.00060 0.00112 0.00055 0.00096 0.00054 0.00095 -0.00040 0.00007 -0.00093 -0.00045 -0.00017 -0.00066 -0.00058 -0.00106 3.46436 2.65520 3.49224 2.61447 3.20213 2.72472 2.71212 2.78729 2.68760 2.64662 2.06887 2.65482 2.07106 2.67538 2.06804 2.06952 1.61933 1.64266 2.05007 2.15448 2.07861 2.15028 2.05375 2.07913 2.14067 2.06996 2.07220 2.12597 2.08180 2.07540 2.08009 2.09788 2.10519 2.09033 2.08768 2.10513 2.09465 1.99156 2.19689 2.93228 -0.20141 0.07043 -3.08415 3.13560 -0.01400 -0.01407 3.11951 0.00787 -3.10454 -3.12600 0.04477 -2.82302 0.30470 0.31037 -2.84510 -3.14147 -0.00687 0.00769 -3.14089 0.00509 -3.13038 3.11747 -0.01800 0.00553 3.13666 -3.12910 0.00203 -0.01185 3.14031 3.12359 -0.00743 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000380 0.000078 0.009627 0.002003 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.417619e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 2 2 3 4 4 4 5 6 6 7 7 8 8 9 5 15 10 16 10 5 6 10 7 8 11 9 12 9 13 14 1.8334 1.4052 1.8476 1.3837 1.6943 1.4414 1.435 1.4752 1.4222 1.4005 1.0948 1.4048 1.096 1.4158 1.0943 1.0951 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0004|-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 = -0.0001|-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 5 10 5 5 6 1 1 4 4 4 8 5 5 9 6 6 9 7 7 8 2 2 3 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 15 16 6 10 10 4 7 7 8 11 11 9 12 12 9 13 13 8 14 14 3 4 4 92.8218 94.1412 117.4842 123.4177 119.0968 123.174 117.7032 119.1211 122.6417 118.5867 118.7511 121.8059 119.2634 118.9293 119.1728 120.1968 120.6296 119.7681 119.608 120.6209 120.0231 114.0927 125.8792 -DE/DX = -0.0001|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 15 15 16 16 6 6 10 10 5 5 10 10 5 5 6 6 1 1 4 4 4 4 11 11 5 5 12 12 6 6 13 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 5 5 10 10 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 4 7 3 4 1 7 1 7 8 11 8 11 2 3 2 3 9 12 9 12 9 13 9 13 8 14 8 14 7 14 7 167.79 -11.7447 4.0736 -176.6869 179.6822 -0.7894 -0.7406 178.7878 0.4711 -177.8583 -179.1251 2.5455 -161.6148 17.5725 17.9559 -162.8567 -180.0397 -0.4702 0.4062 -180.0244 0.2602 -179.4122 178.587 -1.0854 0.3396 179.713 -179.2313 0.1422 -0.669 179.9641 179.002 -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 0 180.26989999999995 AuxInfo=1/0/N:8,9,6,7,4,5,10,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:16SSS1C3C3C3C3C3C3C3HHHHHH/rB:;;;s1s4;s4;s5;s6;s7s8;s2s3s4;s6;s7;s8;s9;s1;s2;/rC:;;;;;;;;;;;;;;;; 0.000000 3.807829 0.000000 3.760588 2.967516 0.000000 2.716458 2.656152 2.712423 0.000000 1.758388 3.526845 3.585502 1.403777 0.000000 4.027657 3.411590 3.539723 1.407476 2.421655 0.000000 2.754911 4.721210 4.837743 2.436259 1.397608 2.801720 0.000000 4.549334 4.630990 4.799214 2.431218 2.791294 1.395553 2.423979 0.000000 4.047695 5.173575 5.335332 2.808002 2.415797 2.422097 1.397110 1.399630 0.000000 3.031978 1.751041 1.598960 1.467396 2.516463 2.472454 3.794373 3.759859 4.274886 0.000000 4.883480 3.430151 3.542840 2.167043 3.412204 1.091324 3.893038 2.158547 3.410746 2.673652 0.000000 2.924271 5.546157 5.652913 3.427091 2.169175 3.890708 1.089059 3.406509 2.152267 4.682521 4.982009 0.000000 5.638628 5.403574 5.588647 3.417295 3.880624 2.155998 3.410517 1.089331 2.161273 4.627488 2.482895 4.303520 0.000000 4.912382 6.218121 6.395703 3.897833 3.403890 3.408875 2.157780 2.161252 1.089831 5.364654 4.309260 2.474571 2.489134 0.000000 1.350806 5.013160 5.041200 3.687902 2.390680 4.811058 2.712872 4.977520 4.109597 4.299073 5.792856 2.351243 6.036508 4.734914 0.000000 4.562052 1.353899 2.899298 3.691516 4.585850 4.469633 5.881226 5.786765 6.386389 2.394890 4.308887 6.680544 6.525834 7.454895 5.853309 0.000000 1.1535743 0.6941752 0.5720387 -9.93567 -9.92018 -9.91962 -9.91743 -9.91184 -7.72002 -7.70340 -7.67123 -5.74286 -5.73616 -5.73060 -5.72672 -5.72052 -5.71210 -5.69293 -5.69011 -5.68049 -0.82961 -0.78938 -0.74282 -0.70199 -0.68726 -0.65938 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0.01052 -0.06557 -0.04182 -0.10813 -0.10542 -0.08660 -0.08352 0.08835 0.02195 -0.06563 0.10721 0.01602 -0.03809 0.08908 0.12066 0.02928 -0.00398 0.02882 -0.00464 -0.00192 -0.03009 0.00124 0.06050 -0.03813 -0.20087 0.02146 0.07448 -0.09419 0.03956 0.01177 -0.00179 0.00455 -0.02585 -0.04594 -0.06175 -0.02548 -0.02779 -0.04428 -0.01629 -0.00773 0.00070 -0.02785 0.00073 -0.00328 0.00179 0.04667 -0.00346 -0.03213 -0.01929 -0.01447 0.05299 -0.02092 -0.08156 -0.07433 0.00118 -0.05854 -0.09935 -0.14383 0.07390 0.05407 -0.03435 0.27797 -0.16001 -0.08004 -0.06408 0.00095 -0.09598 0.11272 -0.12507 -0.20532 -0.21969 -0.04404 0.21432 -0.55064 0.47741 0.82427 0.44523 -0.09400 0.20420 0.16749 0.04170 -0.23247 -0.02568 -0.05921 0.06408 0.00957 0.02695 0.01677 -0.00298 -0.01654 -0.03279 -0.01273 0.00935 0.12444 0.10047 0.02936 0.03624 -0.00507 -0.00546 0.00904 0.00093 0.00109 -0.00439 -0.00109 0.00393 0.00217 0.00597 -0.00085 -0.00066 0.00021 0.00004 0.00001 -0.00104 0.00040 0.00074 0.00029 0.00037 0.00021 0.00024 0.00335 0.00054 0.00034 0.00336 -0.00204 0.00005 -0.00004 -0.00016 0.00005 -0.00009 -0.00002 0.00066 0.00571 0.01776 -0.00108 0.02833 -0.02281 0.00340 -0.03315 -0.02270 -0.06565 -0.07688 -0.06900 -0.06512 0.07240 0.01890 -0.05012 0.11364 0.02160 -0.03879 0.09610 0.13503 0.03274 -0.00801 0.06434 -0.01029 -0.03550 0.00059 0.00286 0.21537 -0.14921 -1.02559 0.11007 0.48550 -0.67820 0.39543 0.02388 -0.04111 0.01535 -0.11844 -0.16260 -0.11377 -0.02654 -0.18444 0.05700 0.02518 -0.11902 -0.13320 -0.16097 -0.06685 0.01834 0.05859 0.04814 0.10303 -0.04109 -0.11616 0.04540 -0.02102 0.02233 0.09357 -0.25699 -0.10110 0.03144 -0.15663 -0.06182 -0.22751 0.05285 0.09093 0.04285 -0.45199 -0.27086 -0.06567 0.08620 0.26747 0.24033 -0.08766 0.82506 0.55991 0.53581 -0.69170 0.80198 -0.54508 -0.93605 -0.56708 0.14792 -0.29121 -0.31354 0.03920 0.64801 -0.07717 0.11609 -0.05266 0.00445 -0.01681 -0.03610 0.00714 0.05669 0.06477 0.03561 -0.02812 -0.30622 -0.20927 -0.08632 -0.19870 0.09235 -0.02597 -0.02009 0.02488 -0.02164 0.04607 0.01102 -0.01798 -0.01069 -0.03967 0.02018 -0.00562 1 S 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 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 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 1 S 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74100 1.22741 0.97686 1.00834 1.07174 0.91288 1.79778 1.78952 1.81109 0.21040 0.21192 0.20928 0.70251 0.59374 0.85897 0.58877 0.28344 0.97668 0.74105 1.22736 0.97726 1.00854 1.08665 0.84078 1.79218 1.80744 1.79788 0.21091 0.20973 0.21060 0.63682 0.81261 0.69769 0.39291 0.89019 0.48943 0.74103 1.22737 0.97731 1.00899 1.07095 0.87939 1.80598 1.79369 1.79811 0.21017 0.21259 0.21163 0.79173 0.62462 0.68713 0.70787 0.61449 0.42013 1.17428 0.81390 0.75388 0.31767 0.88615 0.91831 0.82772 -0.25268 -0.24719 0.16473 1.17433 0.81387 0.74351 0.68423 0.93168 0.87593 0.81322 0.08066 -0.01504 0.26710 1.17439 0.81402 0.75648 0.52671 0.92884 0.92882 0.75977 0.03967 0.15393 0.23101 1.17433 0.81408 0.75162 0.48926 0.90511 0.94118 0.79087 -0.03199 0.13796 0.23711 1.17436 0.81416 0.75511 0.49909 0.92107 0.93657 0.77091 0.00781 0.10650 0.24327 1.17440 0.81412 0.75741 0.52045 0.94685 0.91718 0.75254 0.15278 -0.03710 0.23488 1.17444 0.81373 0.76149 0.80123 0.95185 0.73012 0.92069 0.24354 0.37588 0.14949 0.51584 0.22914 0.51806 0.24605 0.51767 0.24394 0.51792 0.24564 0.50983 0.37101 0.50458 0.36047 -1.9898 -0.0484 1.2919 2.3729 -71.3796 -71.5740 -87.2236 4.2146 4.2915 -0.3147 5.3461 5.1518 -10.4979 4.2146 4.2915 -0.3147 -114.7760 23.5424 -7.6724 -55.6827 18.0555 16.3557 -35.1758 13.8427 -2.6380 3.1133 -1562.5214 -761.7269 -451.6138 -5.9036 67.4927 2.1219 -14.1646 -1.8404 -2.6755 -421.0373 -364.8101 -236.7246 8.7412 -4.9133 -1.7432 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.26989999999995 AuxInfo=1/0/N:8,9,6,7,4,5,10,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:16SSS1C3C3C3C3C3C3C3HHHHHH/rB:;;;s1s4;s4;s5;s6;s7s8;s2s3s4;s6;s7;s8;s9;s1;s2;/rC:;;;;;;;;;;;;;;;; 0.000000 5.069190 0.000000 3.010322 3.068679 0.000000 2.886355 2.795552 2.824270 0.000000 1.833381 4.157379 3.289951 1.441423 0.000000 4.187497 2.993659 4.095125 1.434982 2.458869 0.000000 2.794317 5.220684 4.705470 2.468920 1.422182 2.796009 0.000000 4.688429 4.361985 5.295392 2.487705 2.857372 1.400527 2.439876 0.000000 4.126190 5.315364 5.543577 2.864809 2.470220 2.428815 1.404796 1.415824 0.000000 3.271204 1.847605 1.694282 1.475201 2.568285 2.508828 3.846749 3.814128 4.338575 0.000000 5.064701 2.476862 4.356463 2.182036 3.449935 1.094826 3.890526 2.152952 3.416464 2.696652 0.000000 2.888364 6.226205 5.350337 3.461241 2.178913 3.891913 1.095991 3.427339 2.159675 4.740221 4.986326 0.000000 5.782547 4.895503 6.236932 3.473569 3.951614 2.168127 3.435585 1.094329 2.186525 4.676889 2.477665 4.334544 0.000000 4.958476 6.360892 6.612372 3.959822 3.454556 3.427008 2.166300 2.187080 1.095110 5.433676 4.327083 2.476025 2.531179 0.000000 1.405209 6.200758 4.407623 3.738778 2.364225 4.795207 2.582149 4.909311 3.975162 4.468965 5.804932 2.144444 5.962211 4.551335 0.000000 5.434864 1.383681 2.798440 3.732306 4.944192 4.236945 6.180685 5.632761 6.476322 2.386934 3.790963 7.107285 6.226256 7.552028 6.715787 0.000000 1.0592687 0.7773609 0.4561111 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= 134 134 134 134 134 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 3570 NPrTT= 16878 LenC2= 3250 LenP2D= 10646. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 7.23D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 134 134 134 134 134 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -1463.73331415672 -1463.76057049611 -0.027256339395 -1463.85292821805 -0.092357721936 -1463.85533406652 -0.002405848470 -1463.87468003304 -0.019345966526 -1463.87523356394 -0.000553530892 -1463.87541424164 -0.000180677708 -1463.87544869808 -0.000034456441 -1463.87544947779 -0.000000779702 -1463.87546343291 -0.000013955120 -1463.87546376004 -0.000000327135 -1463.87546374903 0.000000011016 -1463.87546378551 -0.000000036483 -1463.87546378813 -0.000000002625 -1463.87546378842 -0.000000000282 -1463.87546378840 0.000000000011 -1463.87546378844 -0.000000000040 -1463.87546378843 0.000000000016 -1463.87546379 18 1.460080368629e+03 -4.944409762142e+03 1.280771760057e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759896. IVT= 75702 IEndB= 75702 NGot= 939524096 MDV= 896049809 LenX= 896049809 LenY= 896030872 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.82844856e-01 -1.90340093e-02 5.08286637e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 16 6 6 6 6 6 6 6 1 1 1 1 1 1 0.034987860 -0.019509749 -0.001396616 -0.006915775 0.002379702 0.039940473 0.034852547 -0.002241313 -0.061931576 -0.010685545 0.007657378 0.000198494 -0.007402134 0.001306431 0.000955635 0.003340741 0.005579380 0.000224792 -0.009956215 0.001034947 -0.000288012 -0.006754024 0.010263990 -0.000610863 -0.009952872 -0.000855470 0.000339373 -0.017604685 0.001693574 0.027863678 0.002530117 0.001347265 -0.000024018 -0.001377406 -0.004470725 0.000208892 -0.001796828 0.003378115 -0.000072916 -0.003744249 -0.000393926 0.000154339 -0.013656761 -0.007272709 0.001312843 0.014135229 0.000103112 -0.006874519 0.061931576 0.014840265 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1463.89398357808 -1463.89400967032 -0.000026092239 -1463.89400288359 0.000006786730 -1463.89401160122 -0.000008717628 -1463.89401175719 -0.000000155974 -1463.89401189153 -0.000000134337 -1463.89401189958 -0.000000008052 -1463.89401190011 -0.000000000531 -1463.89401190013 -0.000000000023 -1463.89401190013 0.000000000008 -1463.89401190 10 1.459261704481e+03 -4.910058458206e+03 1.264023987618e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759896. IVT= 75702 IEndB= 75702 NGot= 939524096 MDV= 896049809 LenX= 896049809 LenY= 896030872 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= 9316 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 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 -88.112685 -88.108608 -88.068509 -9.995687 -9.970019 -9.952216 -9.932987 -9.931467 -9.930912 -9.925189 -7.715137 -7.709697 -7.670404 -5.738104 -5.732718 -5.732504 -5.727645 -5.725201 -5.719097 -5.692812 -5.688573 -5.680756 -0.816212 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9PX 9PY 9PZ 10PX 10PY 10PZ 3 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 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 1 S 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74111 1.22724 0.97901 1.00675 1.09367 0.90627 1.79578 1.78885 1.80937 0.21083 0.21246 0.20984 0.67345 0.57632 0.83161 0.56807 0.34947 0.94776 0.74106 1.22734 0.97767 1.00834 1.08206 0.88089 1.79132 1.79871 1.80590 0.21133 0.21093 0.21023 0.61924 0.70205 0.78919 0.43932 0.61113 0.85382 0.74107 1.22731 0.97826 1.00805 1.07660 0.89374 1.80250 1.79674 1.79594 0.21082 0.21176 0.21245 0.74486 0.66890 0.64932 0.67905 0.52095 0.65960 1.17436 0.81397 0.75501 0.38480 0.88079 0.90184 0.81468 -0.31885 -0.39193 0.18387 1.17447 0.81387 0.73934 0.73943 0.91777 0.85339 0.77489 0.13780 -0.03530 0.25125 1.17441 0.81400 0.75704 0.55213 0.93381 0.92534 0.74517 0.06372 0.11294 0.23515 1.17438 0.81410 0.75413 0.50050 0.89700 0.93526 0.78327 -0.04784 0.13198 0.23884 1.17439 0.81415 0.75403 0.52973 0.91920 0.93040 0.76649 0.01385 0.10690 0.24043 1.17444 0.81412 0.76023 0.52667 0.94666 0.91025 0.73913 0.15003 -0.01521 0.22708 1.17465 0.81378 0.74668 0.93348 0.92191 0.83158 0.73838 0.20096 0.24187 0.27411 0.51307 0.24122 0.51447 0.25450 0.51454 0.24644 0.51462 0.24644 0.49335 0.42423 0.48839 0.36125 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S S S C C C C C C C H H H H H H 0.072143 0.039475 0.122071 0.801443 -0.366925 -0.313698 -0.181612 -0.249568 -0.233407 -0.877401 0.245714 0.231037 0.239013 0.238940 0.082415 0.150361 0.00000 -1.19835127e+00 3.80768645e-01 1.65292234e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0459 0.9678 0.4201 3.2235 -72.3678 -75.2446 -86.1930 6.3492 1.6558 0.2183 5.5673 2.6906 -8.2579 6.3492 1.6558 0.2183 -132.5679 45.6988 -16.5139 -58.8546 35.3850 1.7685 -39.1103 19.5256 -3.6141 -1.6014 -1698.2909 -1183.8830 -208.7897 44.7115 -9.0171 -2.9421 -129.3246 -46.5601 -148.1402 -487.0545 -360.0003 -261.0242 -29.9526 -11.4773 -7.5956 0 -1463.8940119 7.502E-9 8.963E-5 4.1391687,2.0003599,-6.1395286,4.7204927,1.2310508,0.1622737 C01 [X(C7H6S3)] -1.1983513 0.3807686 0.1652922 @ -0.000118624 -0.000080246 0.000018175 0.000104438 0.000125396 0.000062002 0.000059808 -0.000056447 -0.000053045 0.000390133 0.000094278 -0.000030771 -0.000130105 -0.000207888 -0.000011048 -0.000046873 0.000086441 0.000025631 0.000072934 -0.000166027 -0.000048407 -0.000010775 -0.000055906 0.000028154 -0.000028423 0.000100335 -0.000012938 -0.000155346 0.000016189 0.000025667 -0.000035318 0.000002358 0.000008894 -0.000020976 0.000032303 0.000031074 -0.000022307 0.000016762 -0.000041036 -0.000021529 0.000015688 0.000006093 0.000021000 0.000069298 -0.000026539 -0.000058038 0.000007468 0.000018093 180.26989999999995 AuxInfo=1/0/N:8,9,6,7,4,5,10,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:16SSS1C3C3C3C3C3C3C3HHHHHH/rB:;;;s1s4;s4;s5;s6;s7s8;s2s3s4;s6;s7;s8;s9;s1;s2;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000284219 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C7H6S3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 180.26989999999995 0 1 AuxInfo=1/0/N:8,9,6,7,4,5,10,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:16SSS1C3C3C3C3C3C3C3HHHHHH/rB:;;;s1s4;s4;s5;s6;s7s8;s2s3s4;s6;s7;s8;s9;s1;s2;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28233.inp" -scrdir="/scratch/" chk=000284219-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 000284219 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 32 32 32 12 12 12 12 12 12 12 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 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 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000300 0.000089 0.054597 0.013654 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.593747e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 722.8787837070 136 300 136 48 48 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.26989999999995 AuxInfo=1/0/N:8,9,6,7,4,5,10,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:16SSS1C3C3C3C3C3C3C3HHHHHH/rB:;;;s1s4;s4;s5;s6;s7s8;s2s3s4;s6;s7;s8;s9;s1;s2;/rC:;;;;;;;;;;;;;;;; 0.000000 5.069190 0.000000 3.010322 3.068678 0.000000 2.886355 2.795552 2.824270 0.000000 1.833381 4.157378 3.289950 1.441422 0.000000 4.187497 2.993659 4.095125 1.434982 2.458868 0.000000 2.794317 5.220683 4.705469 2.468919 1.422182 2.796009 0.000000 4.688430 4.361985 5.295393 2.487706 2.857372 1.400527 2.439876 0.000000 4.126189 5.315364 5.543577 2.864808 2.470219 2.428815 1.404795 1.415825 0.000000 3.271204 1.847604 1.694282 1.475201 2.568284 2.508828 3.846749 3.814129 4.338574 0.000000 5.064702 2.476862 4.356463 2.182036 3.449935 1.094826 3.890526 2.152952 3.416464 2.696652 0.000000 2.888365 6.226205 5.350338 3.461241 2.178914 3.891913 1.095992 3.427339 2.159674 4.740222 4.986327 0.000000 5.782547 4.895503 6.236932 3.473570 3.951614 2.168127 3.435585 1.094329 2.186525 4.676889 2.477665 4.334544 0.000000 4.958476 6.360892 6.612372 3.959822 3.454556 3.427007 2.166300 2.187080 1.095110 5.433676 4.327083 2.476024 2.531179 0.000000 1.405209 6.200758 4.407623 3.738778 2.364225 4.795207 2.582149 4.909312 3.975161 4.468965 5.804932 2.144444 5.962211 4.551335 0.000000 5.434863 1.383681 2.798440 3.732306 4.944191 4.236945 6.180685 5.632762 6.476321 2.386934 3.790963 7.107285 6.226256 7.552028 6.715787 0.000000 C7H6S3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.26989999999995 AuxInfo=1/0/N:8,9,6,7,4,5,10,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:16SSS1C3C3C3C3C3C3C3HHHHHH/rB:;;;s1s4;s4;s5;s6;s7s8;s2s3s4;s6;s7;s8;s9;s1;s2;/rC:;;;;;;;;;;;;;;;; 1.0592687 0.7773610 0.4561111 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= 3570 NPrTT= 16878 LenC2= 3250 LenP2D= 10646. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 7.23D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 134 134 134 134 134 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -1463.76842767751 -1463.74565820558 0.022769471922 -1463.81354857599 -0.067890370407 -1463.83226181803 -0.018713242039 -1463.88965163383 -0.057389815801 -1463.89234024578 -0.002688611944 -1463.89384567364 -0.001505427863 -1463.89402240299 -0.000176729352 -1463.89403016471 -0.000007761715 -1463.89403272883 -0.000002564128 -1463.89403192334 0.000000805492 -1463.89403206519 -0.000000141845 -1463.89403190496 0.000000160226 -1463.89403210827 -0.000000203310 -1463.89403210977 -0.000000001503 -1463.89403211000 -0.000000000230 -1463.89403211009 -0.000000000083 -1463.89403211010 -0.000000000016 -1463.89403211011 -0.000000000005 -1463.89403211 19 1.459261671954e+03 -4.910058581628e+03 1.264024093857e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760116. IVT= 75922 IEndB= 75922 NGot= 939524096 MDV= 896049589 LenX= 896049589 LenY= 896030652 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= 9316 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 939523796 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44689208. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 8.28D-15 1.96D-09 XBig12= 6.98D+02 1.64D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 8.28D-15 1.96D-09 XBig12= 1.81D+02 2.48D+00. 48 vectors produced by pass 2 Test12= 8.28D-15 1.96D-09 XBig12= 1.62D+00 1.58D-01. 48 vectors produced by pass 3 Test12= 8.28D-15 1.96D-09 XBig12= 2.51D-03 5.92D-03. 41 vectors produced by pass 4 Test12= 8.28D-15 1.96D-09 XBig12= 6.01D-07 7.71D-05. 12 vectors produced by pass 5 Test12= 8.28D-15 1.96D-09 XBig12= 6.76D-11 9.35D-07. 2 vectors produced by pass 6 Test12= 8.28D-15 1.96D-09 XBig12= 1.13D-14 1.32D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 247 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 181.566 1.739 168.431 4.190 0.751 48.249 389.676 28.772 451.442 19.118 15.917 75.705 (Enter /mnt/data/applications/G09/g09/l716.exe) PT437.200S 2018-03-30T04:18:53.000+02:00 -88.11268 -88.10860 -88.06849 -9.99568 -9.97002 -9.95222 -9.93300 -9.93148 -9.93092 -9.92520 -7.71514 -7.70969 -7.67039 -5.73810 -5.73271 -5.73250 -5.72764 -5.72520 -5.71909 -5.69280 -5.68856 -5.68074 -0.81622 -0.76953 -0.73704 -0.69838 -0.67032 -0.65992 -0.58348 -0.56542 -0.51132 -0.46670 -0.43810 -0.42780 -0.39624 -0.39204 -0.38237 -0.36627 -0.35221 -0.33380 -0.31955 -0.31475 -0.30430 -0.27776 -0.24455 -0.22337 -0.21003 -0.19444 -0.12060 -0.05943 -0.03388 -0.02276 -0.01211 0.01879 0.02193 0.07704 0.09546 0.10743 0.12059 0.12797 0.15859 0.19335 0.20733 0.21737 0.22439 0.25343 0.25891 0.29711 0.31761 0.32323 0.33113 0.34437 0.35259 0.36079 0.36968 0.37439 0.38715 0.39057 0.40312 0.41541 0.42145 0.43019 0.44407 0.47137 0.48909 0.50345 0.53990 0.55397 0.56751 0.57217 0.58825 0.59241 0.59831 0.63130 0.66088 0.68876 0.69271 0.71263 0.74102 0.77201 0.80283 0.85011 0.88872 0.91741 0.93126 0.96347 0.97262 0.99917 1.10410 1.10968 1.13522 1.20814 1.27677 1.43831 5.07414 5.07814 5.11473 5.11876 5.13166 5.16539 5.17559 5.19524 5.23138 7.30498 7.38363 7.51099 22.26146 22.49824 22.54323 22.58179 22.64654 22.65704 22.75130 191.53083 191.62798 191.77177 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S S S C C C C C C C H H H H H H 0.072076 0.039429 0.122044 0.801425 -0.366837 -0.313706 -0.181664 -0.249505 -0.233439 -0.877304 0.245703 0.231042 0.238992 0.238963 0.082415 0.150367 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 S S S C C C C C C C 0.154491 0.189795 0.122044 0.801425 -0.366837 -0.068003 0.049378 -0.010512 0.005524 -0.877304 0.00000 -1.04880827e+00 -7.06262901e-01 -9.84704117e-02 1.81566356e+02 1.73946440e+00 1.68430615e+02 4.19010292e+00 7.51463938e-01 4.82488676e+01 -7.2513 -1.0780 -0.0026 -0.0023 -0.0016 7.5653 22.0783 99.4547 183.2093 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 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 21.7745 99.4503 183.2086 194.5367 255.7641 269.3385 331.3890 362.3832 386.9742 401.0796 418.1794 459.7520 482.9235 581.7216 622.6755 670.1915 728.5973 767.7161 816.4233 860.3579 879.4701 940.7842 952.6767 986.4778 1012.4165 1033.6512 1080.4602 1141.2389 1186.1522 1255.7150 1292.7903 1367.5173 1414.7731 1453.2151 1557.1154 1596.4403 2272.7853 2439.9573 3128.8105 3141.4871 3153.3207 3172.4393 11.5171 4.5735 9.5894 6.1837 10.6440 11.6705 1.0724 5.7749 1.7484 2.0538 5.9218 6.5607 3.9975 4.6258 7.0612 6.3348 2.4533 1.5755 2.1128 1.4377 2.0926 1.1742 1.3917 1.3520 5.1421 5.9949 1.9941 1.8041 1.0805 2.1061 2.0274 8.2872 2.1074 2.2467 5.9312 5.7857 1.0362 1.0376 1.0873 1.0877 1.0940 1.1009 0.0032 0.0267 0.1896 0.1379 0.4102 0.4988 0.0694 0.4468 0.1543 0.1947 0.6101 0.8170 0.5493 0.9223 1.6131 1.6764 0.7673 0.5471 0.8297 0.6270 0.9536 0.6123 0.7442 0.7752 3.1053 3.7738 1.3716 1.3844 0.8957 1.9566 1.9964 9.1311 2.4852 2.7955 8.4730 8.6879 3.1537 3.6397 6.2713 6.3248 6.4094 6.5282 0.5409 0.1523 2.8495 3.8789 1.9821 2.6395 34.7380 1.3600 11.4215 4.2130 6.4220 5.6528 7.2143 0.7439 35.0035 34.5813 13.4043 85.2603 44.3603 1.0325 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