Gaussian 09 GINC-KIMIK2029 CBGUSER 000209671 EM64L-G09RevD.01 11-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 169.56669999999997 0 1 AuxInfo=1/0/N:6,7,11,9,12,8,3,4,5,10,1,2/CRV:3.3,4.3,5.3,6.3,9.3,10.3/rA:26ClNCCC3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2s3;s3;s3;s4;s5;s5;s1s8;s9;s10s11;s3;s4;s6;s6;s6;s7;s7;s7;s2;s2;s8;s9;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18079.inp" -scrdir="/scratch/" chk=000209671.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 000209671 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 35 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 2 2 3 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 12 10 4 21 22 4 5 6 13 7 14 8 9 15 16 17 18 19 20 10 23 11 24 12 12 25 26 1.7304 1.4923 1.0151 1.0156 1.5589 1.5154 1.5326 1.1202 1.5371 1.122 1.4043 1.4047 1.0948 1.0955 1.0999 1.0945 1.0979 1.0944 1.394 1.0894 1.398 1.0887 1.3959 1.3982 1.0899 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 4 4 21 4 4 4 5 5 6 2 2 2 3 3 7 3 3 8 3 3 3 15 15 16 4 4 4 18 18 19 5 5 10 5 5 11 1 1 8 9 9 12 10 10 11 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 21 22 22 5 6 13 6 13 13 3 7 14 7 14 14 8 9 9 15 16 17 16 17 17 18 19 20 19 20 20 10 23 23 11 24 24 8 12 12 12 25 25 11 26 26 111.367 110.6416 107.0276 111.0962 111.1395 107.857 109.6678 109.052 107.9359 108.7025 112.2299 106.8042 111.075 108.8639 109.0265 120.8636 119.7766 119.3571 111.3668 112.1735 110.633 107.713 108.0475 106.6904 111.674 111.3041 112.2744 106.7324 107.7395 106.8132 118.8533 120.6122 120.5337 120.6106 119.9209 119.4681 118.7138 118.7262 122.5601 120.5275 119.8556 119.6169 118.0911 120.887 121.0217 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 21 21 21 22 22 22 5 5 5 6 6 6 13 13 13 4 4 6 6 13 13 4 4 4 5 5 5 13 13 13 2 2 2 3 3 3 14 14 14 3 3 9 9 3 3 8 8 5 5 23 23 5 5 24 24 1 1 8 8 9 9 25 25 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 3 7 14 3 7 14 2 7 14 2 7 14 2 7 14 8 9 8 9 8 9 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 10 23 10 23 11 24 11 24 1 12 1 12 12 25 12 25 11 26 11 26 10 26 10 26 -63.211 60.0516 179.4789 177.8817 -58.8558 60.5715 176.1347 52.1822 -67.8756 -61.4574 174.5901 54.5322 56.6711 -67.2814 172.6607 58.7263 -121.8758 -64.53 114.8679 177.4736 -3.1284 176.6444 -62.5423 56.4602 -60.1248 60.6885 179.6911 58.5636 179.3769 -61.6205 56.5841 175.7611 -64.5535 178.504 -62.319 57.3663 -61.5348 57.6422 177.3276 179.5392 -0.1481 0.1387 -179.5485 -179.4419 0.3462 -0.0349 179.7533 179.8536 -0.1013 -0.4589 179.5861 -0.1125 179.8616 -179.9016 0.0724 -179.9979 0.1277 -0.043 -179.9173 0.1496 -179.9762 -179.8246 0.0496 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 156 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 26 26 26 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= 26858 LenC2= 5135 LenP2D= 17508. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 7.70D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00179 0.00277 0.00328 0.00434 0.00564 0.01458 0.02032 0.02072 0.02101 0.02112 0.02114 0.02129 0.02141 0.02156 0.02586 0.03715 0.04029 0.04872 0.05287 0.05359 0.05553 0.05597 0.05725 0.05822 0.06244 0.14344 0.15582 0.15969 0.16000 0.16000 0.16000 0.16000 0.16012 0.16030 0.16049 0.16088 0.16183 0.16924 0.17387 0.17762 0.18490 0.22009 0.23189 0.23718 0.24991 0.25038 0.26301 0.27853 0.29150 0.29622 0.31433 0.31590 0.32465 0.32822 0.34005 0.34076 0.34234 0.34265 0.34358 0.34470 0.34834 0.34961 0.34991 0.35192 0.41736 0.41813 0.44272 0.45003 0.45193 0.45787 0.46243 0.49618 RFO step: Lambda=-4.71613846D-08. 1 2 0.00070545 0.00000034 0.00000034 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 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 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 3.45983 2.80659 1.94312 1.93877 2.96258 2.88969 2.92965 2.10107 2.93266 2.09597 2.68619 2.67906 2.08801 2.09034 2.08325 2.08988 2.08736 2.09405 2.65463 2.06878 2.67142 2.07161 2.66153 2.67088 2.07018 2.06638 1.96494 1.97925 1.93468 1.96294 1.93997 1.85684 1.93948 1.87699 1.88279 1.89803 1.97121 1.85645 1.95656 1.87907 1.89769 2.10112 2.11508 2.06692 1.93700 1.93730 1.90924 1.87996 1.91526 1.88415 1.92493 1.95844 1.92523 1.88755 1.88378 1.88168 2.08620 2.10571 2.09126 2.11324 2.08150 2.08844 2.07206 2.07106 2.14007 2.10489 2.09658 2.08171 2.05503 2.10874 2.11941 -1.20957 0.97402 3.05430 2.85930 -1.24029 0.83998 3.09100 0.89884 -1.18753 -1.00490 3.08613 0.99976 1.04036 -1.15179 3.04502 1.09435 -2.05997 -1.09320 2.03566 3.13300 -0.02133 3.01299 -1.18011 0.89720 -1.06985 1.02023 3.09755 0.98362 3.07369 -1.13217 0.96720 3.07278 -1.11207 3.11870 -1.05890 1.03943 -1.08906 1.01653 3.11486 3.13299 -0.00340 0.00378 -3.13260 -3.12931 0.00997 -0.00021 3.13907 3.13956 -0.00407 -0.00720 3.13236 -0.00328 3.13907 3.14063 -0.00020 3.14016 0.00067 0.00060 -3.13889 0.00306 -3.14065 -3.13929 0.00019 0.00003 -0.00001 0.00001 0.00001 0.00005 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00003 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00003 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00002 -0.00004 0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00017 -0.00020 -0.00003 -0.00005 0.00022 0.00000 -0.00001 -0.00004 0.00004 -0.00007 0.00000 0.00004 0.00006 0.00005 -0.00001 0.00004 0.00002 0.00006 0.00001 0.00005 0.00004 0.00003 0.00001 0.00000 0.00001 0.00004 0.00015 0.00030 0.00030 0.00003 0.00005 -0.00007 0.00009 -0.00011 0.00000 0.00020 -0.00004 -0.00006 0.00001 -0.00008 -0.00004 -0.00004 0.00009 -0.00005 0.00003 -0.00009 -0.00012 0.00000 0.00011 0.00008 -0.00005 0.00003 -0.00014 0.00011 0.00001 0.00005 0.00005 0.00000 -0.00004 0.00001 -0.00003 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00003 0.00000 -0.00001 0.00001 -0.00132 -0.00118 -0.00129 -0.00210 -0.00196 -0.00208 -0.00002 -0.00013 -0.00003 0.00016 0.00005 0.00015 0.00014 0.00003 0.00013 0.00067 0.00073 0.00051 0.00058 0.00053 0.00059 -0.00020 -0.00024 -0.00027 -0.00006 -0.00010 -0.00013 -0.00014 -0.00018 -0.00021 -0.00021 -0.00008 -0.00010 0.00003 0.00016 0.00015 -0.00008 0.00005 0.00003 0.00011 0.00010 0.00004 0.00004 -0.00012 -0.00006 -0.00005 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00004 0.00003 -0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00007 0.00007 0.00001 0.00001 0.00004 -0.00004 0.00002 0.00008 -0.00003 0.00005 -0.00004 0.00000 -0.00006 0.00003 -0.00005 -0.00001 -0.00007 0.00000 0.00002 0.00002 -0.00004 -0.00001 0.00005 -0.00004 -0.00001 0.00001 -0.00001 0.00000 -0.00003 -0.00010 -0.00001 0.00010 -0.00006 -0.00001 0.00009 -0.00002 -0.00012 0.00005 0.00007 0.00001 0.00001 -0.00003 0.00001 0.00002 -0.00010 0.00000 0.00000 -0.00003 0.00016 -0.00002 -0.00005 -0.00002 0.00002 0.00007 -0.00005 0.00003 0.00010 -0.00003 -0.00007 -0.00006 0.00002 0.00004 0.00008 0.00010 -0.00018 0.00002 0.00004 -0.00007 0.00010 -0.00003 -0.00007 -0.00017 -0.00018 -0.00021 -0.00013 -0.00014 -0.00016 -0.00008 0.00004 -0.00002 -0.00024 -0.00013 -0.00018 -0.00008 0.00004 -0.00002 0.00031 0.00008 0.00045 0.00022 0.00038 0.00015 0.00051 0.00041 0.00038 0.00033 0.00023 0.00020 0.00033 0.00023 0.00020 -0.00006 -0.00002 0.00003 -0.00012 -0.00008 -0.00004 -0.00006 -0.00002 0.00003 -0.00011 -0.00011 0.00012 0.00012 0.00006 0.00008 -0.00017 -0.00015 -0.00002 0.00000 -0.00002 0.00001 0.00010 0.00001 0.00008 -0.00001 -0.00005 0.00006 -0.00008 0.00004 0.00003 -0.00009 0.00011 0.00000 0.00010 -0.00013 -0.00002 -0.00004 0.00026 -0.00004 0.00001 0.00004 0.00002 -0.00001 -0.00004 0.00003 0.00000 0.00008 -0.00006 0.00003 -0.00005 0.00006 0.00004 0.00007 0.00000 0.00002 0.00006 -0.00004 0.00000 0.00005 0.00014 0.00030 0.00027 -0.00007 0.00004 0.00003 0.00003 -0.00012 0.00009 0.00018 -0.00016 -0.00001 0.00008 -0.00006 -0.00004 -0.00007 0.00010 -0.00003 -0.00007 -0.00009 -0.00012 -0.00003 0.00026 0.00005 -0.00010 0.00001 -0.00012 0.00018 -0.00005 0.00008 0.00015 -0.00003 -0.00011 -0.00005 -0.00001 0.00006 0.00008 0.00011 -0.00019 0.00003 0.00007 -0.00010 0.00010 -0.00004 -0.00005 -0.00149 -0.00136 -0.00150 -0.00223 -0.00210 -0.00224 -0.00010 -0.00009 -0.00005 -0.00008 -0.00007 -0.00004 0.00006 0.00007 0.00011 0.00098 0.00082 0.00096 0.00079 0.00091 0.00074 0.00031 0.00017 0.00010 0.00027 0.00013 0.00006 0.00019 0.00006 -0.00001 -0.00027 -0.00010 -0.00007 -0.00009 0.00008 0.00011 -0.00014 0.00003 0.00006 0.00000 0.00000 0.00016 0.00015 -0.00006 0.00002 -0.00022 -0.00014 -0.00003 -0.00001 -0.00003 -0.00001 0.00013 0.00004 0.00006 -0.00003 -0.00005 0.00005 -0.00007 0.00003 0.00001 -0.00009 0.00010 0.00000 3.45992 2.80646 1.94310 1.93873 2.96283 2.88965 2.92966 2.10111 2.93267 2.09596 2.68616 2.67910 2.08801 2.09041 2.08319 2.08991 2.08731 2.09410 2.65467 2.06885 2.67142 2.07163 2.66159 2.67084 2.07019 2.06643 1.96508 1.97955 1.93495 1.96287 1.94001 1.85687 1.93951 1.87687 1.88288 1.89821 1.97106 1.85644 1.95664 1.87900 1.89766 2.10104 2.11517 2.06690 1.93694 1.93720 1.90912 1.87993 1.91552 1.88420 1.92483 1.95845 1.92511 1.88773 1.88373 1.88176 2.08635 2.10568 2.09115 2.11320 2.08149 2.08850 2.07214 2.07116 2.13988 2.10492 2.09666 2.08161 2.05513 2.10870 2.11935 -1.21106 0.97266 3.05280 2.85706 -1.24240 0.83774 3.09090 0.89875 -1.18759 -1.00499 3.08605 0.99972 1.04043 -1.15172 3.04513 1.09533 -2.05916 -1.09225 2.03645 3.13390 -0.02059 3.01330 -1.17994 0.89731 -1.06958 1.02036 3.09761 0.98381 3.07375 -1.13218 0.96693 3.07268 -1.11214 3.11861 -1.05882 1.03954 -1.08920 1.01656 3.11492 3.13299 -0.00340 0.00394 -3.13245 -3.12937 0.00999 -0.00043 3.13893 3.13952 -0.00408 -0.00723 3.13235 -0.00315 3.13911 3.14068 -0.00024 3.14011 0.00072 0.00053 -3.13886 0.00308 -3.14074 -3.13918 0.00019 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000013 0.002687 0.000705 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.085975e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 2 2 3 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 12 10 4 21 22 4 5 6 13 7 14 8 9 15 16 17 18 19 20 10 23 11 24 12 12 25 26 1.8309 1.4852 1.0283 1.026 1.5677 1.5292 1.5503 1.1118 1.5519 1.1091 1.4215 1.4177 1.1049 1.1062 1.1024 1.1059 1.1046 1.1081 1.4048 1.0948 1.4137 1.0963 1.4084 1.4134 1.0955 1.0935 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 4 4 21 4 4 4 5 5 6 2 2 2 3 3 7 3 3 8 3 3 3 15 15 16 4 4 4 18 18 19 5 5 10 5 5 11 1 1 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 21 21 21 22 22 22 5 5 5 6 6 6 13 13 13 4 4 6 6 13 13 4 4 4 5 5 5 13 13 13 2 2 2 3 3 3 14 14 14 3 3 9 9 3 3 8 8 5 5 23 23 5 5 24 24 1 1 8 8 9 9 25 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 3 7 14 3 7 14 2 7 14 2 7 14 2 7 14 8 9 8 9 8 9 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 10 23 10 23 11 24 11 24 1 12 1 12 12 25 12 25 11 26 11 26 10 26 10 -69.3034 55.8073 174.9985 163.8257 -71.0637 48.1275 177.101 51.4996 -68.0407 -57.5766 176.822 57.2817 59.6084 -65.993 174.4668 62.7019 -118.0277 -62.6359 116.6346 179.5075 -1.2221 172.6319 -67.6156 51.406 -61.2977 58.4549 177.4765 56.3571 176.1097 -64.8687 55.4164 176.0575 -63.717 178.6885 -60.6704 59.5551 -62.3984 58.2428 178.4682 179.507 -0.1947 0.2168 -179.4849 -179.2964 0.5714 -0.0121 179.8557 179.8834 -0.233 -0.4124 179.4712 -0.1881 179.8556 179.9446 -0.0117 179.918 0.0386 0.0343 -179.8451 0.1756 -179.9458 -179.8678 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 169.56669999999997 AuxInfo=1/0/N:6,7,11,9,12,8,3,4,5,10,1,2/CRV:3.3,4.3,5.3,6.3,9.3,10.3/rA:26ClNCCC3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2s3;s3;s3;s4;s5;s5;s1s8;s9;s10s11;s3;s4;s6;s6;s6;s7;s7;s7;s2;s2;s8;s9;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.972979 0.000000 5.230522 2.479670 0.000000 5.556511 1.492270 1.558862 0.000000 3.997130 3.828218 1.515368 2.535134 0.000000 5.573637 2.969647 1.532554 2.549890 2.491652 0.000000 5.674734 2.515020 2.552680 1.537148 2.937554 3.909133 0.000000 2.693570 4.496200 2.540063 3.093644 1.404341 3.100138 3.488637 0.000000 4.496124 4.816477 2.526632 3.629067 1.404724 3.534886 3.637389 2.424804 0.000000 1.730421 5.836660 3.808748 4.391674 2.409302 4.374666 4.486429 1.393981 2.765705 0.000000 3.987022 6.096946 3.817636 4.794726 2.434637 4.703392 4.617526 2.805128 1.397967 2.396152 0.000000 2.695361 6.547086 4.338663 5.123021 2.823453 5.064391 4.994597 2.446704 2.427921 1.395943 1.398153 0.000000 6.124418 2.673429 1.120234 2.180814 2.158593 2.158945 2.835580 3.448533 2.584382 4.567643 3.981209 4.812219 0.000000 5.030422 2.110388 2.195408 1.121962 2.842842 2.744361 2.178554 2.871531 4.140587 4.170247 5.131052 5.160058 3.104915 0.000000 5.774897 3.941998 2.184005 3.511588 2.754451 1.094792 4.727519 3.442608 3.463915 4.510856 4.540919 4.999535 2.494784 3.775049 0.000000 5.007749 3.406263 2.194533 2.841456 2.771277 1.095455 4.227927 2.847255 4.004544 4.100915 4.978316 5.035294 3.094478 2.579808 1.768718 0.000000 6.581807 2.593971 2.178624 2.771573 3.455275 1.099874 4.228390 4.110310 4.448778 5.430144 5.700224 6.130916 2.506643 3.035355 1.776059 1.761198 0.000000 6.250020 2.770368 3.516835 2.191700 3.964090 4.731049 1.094525 4.315376 4.705144 5.270675 5.604283 5.866161 3.818692 2.540496 5.642710 4.940610 4.909000 0.000000 4.801686 3.467768 2.830656 2.189617 2.614129 4.212799 1.097874 2.903009 3.210432 3.657105 3.920223 4.127100 3.265787 2.511612 4.927299 4.393524 4.767707 1.759326 0.000000 6.381629 2.839801 2.804525 2.199027 3.237078 4.257053 1.094367 4.104676 3.562810 5.016289 4.604942 5.256902 2.642719 3.109403 4.930965 4.804804 4.515411 1.767922 1.760121 0.000000 7.593625 1.015098 2.719287 2.088325 4.099148 3.347189 2.747128 5.012082 4.838266 6.301462 6.178856 6.827049 2.474481 2.976318 4.148140 4.026296 2.913207 3.076288 3.767819 2.662355 0.000000 7.402082 1.015629 3.378097 2.080127 4.596616 3.881685 2.728174 5.101932 5.612391 6.407735 6.828579 7.188484 3.623400 2.404773 4.899367 4.152180 3.479618 2.563850 3.717608 3.155062 1.632704 0.000000 2.838551 4.244705 2.760461 2.950213 2.171871 3.010102 3.601515 1.089384 3.418228 2.161702 3.894413 3.428646 3.834704 2.354365 3.569521 2.431514 3.895584 4.245871 3.170817 4.419638 4.945853 4.736145 0.000000 5.584763 4.817713 2.725793 3.876789 2.164272 3.759071 3.843867 3.412925 1.088670 3.854343 2.153347 3.408977 2.309801 4.617398 3.598044 4.470183 4.499222 4.918745 3.652846 3.469610 4.612909 5.660538 4.322094 0.000000 4.851030 6.925464 4.684378 5.693947 3.419657 5.584583 5.394919 3.895010 2.158512 3.387825 1.089897 2.156124 4.646579 6.130249 5.312943 5.956269 6.538006 6.372350 4.722919 5.207572 6.887942 7.670519 4.984302 2.476097 0.000000 2.846698 7.614459 5.426817 6.174490 3.911579 6.114067 5.957216 3.429652 3.418978 2.166179 2.169588 1.088167 5.879362 6.163575 5.996494 6.031926 7.191315 6.772114 5.021344 6.206865 7.896916 8.226769 4.321587 4.312661 2.497624 0.000000 1.3216455 0.4513339 0.4111351 -9.91143 -9.91100 -9.90914 -9.90733 -9.90362 -9.87750 -9.87100 -9.18339 -7.00859 -6.99536 -6.99477 -0.82729 -0.81179 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 169.56669999999997 AuxInfo=1/0/N:6,7,11,9,12,8,3,4,5,10,1,2/CRV:3.3,4.3,5.3,6.3,9.3,10.3/rA:26ClNCCC3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2s3;s3;s3;s4;s5;s5;s1s8;s9;s10s11;s3;s4;s6;s6;s6;s7;s7;s7;s2;s2;s8;s9;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.113148 0.000000 5.346712 2.482001 0.000000 5.727604 1.485185 1.567728 0.000000 4.121986 3.854673 1.529157 2.574575 0.000000 5.687264 2.944724 1.550303 2.572012 2.539778 0.000000 5.906893 2.531998 2.587859 1.551894 3.003412 3.957176 0.000000 2.792354 4.549888 2.560824 3.174907 1.421473 3.137393 3.614446 0.000000 4.619677 4.853508 2.567735 3.662555 1.417698 3.619151 3.676293 2.439063 0.000000 1.830862 5.901690 3.846461 4.478329 2.441802 4.432944 4.620099 1.404771 2.788832 0.000000 4.103059 6.153051 3.870922 4.851133 2.465257 4.798630 4.687062 2.824401 1.413654 2.415503 0.000000 2.794528 6.618105 4.394124 5.204612 2.865012 5.152124 5.108463 2.467780 2.455656 1.408420 1.413368 0.000000 6.229696 2.676155 1.111841 2.162773 2.144639 2.167448 2.834647 3.449742 2.602983 4.586441 4.014954 4.848390 0.000000 5.184117 2.089092 2.177870 1.109139 2.861849 2.761387 2.178069 2.940369 4.153800 4.242762 5.166938 5.222549 3.068907 0.000000 5.912341 3.910506 2.202511 3.535872 2.814373 1.104928 4.779957 3.493922 3.568292 4.590796 4.661978 5.113230 2.491166 3.806079 0.000000 5.067595 3.421185 2.203651 2.892467 2.792616 1.106158 4.297181 2.849390 4.054430 4.117512 5.033638 5.079578 3.098632 2.634995 1.785553 0.000000 6.677276 2.507967 2.180284 2.735458 3.488232 1.102409 4.213818 4.132934 4.527183 5.475747 5.791194 6.210649 2.522547 2.993726 1.805225 1.786244 0.000000 6.505920 2.767289 3.546184 2.195849 4.037871 4.762060 1.105917 4.455381 4.758889 5.427796 5.694162 6.004363 3.819817 2.533947 5.681880 5.000392 4.863006 0.000000 5.065233 3.493020 2.872363 2.219103 2.689059 4.288055 1.104582 3.056127 3.237553 3.815479 3.980686 4.247907 3.261002 2.535099 5.014617 4.484147 4.783078 1.790015 0.000000 6.643344 2.831804 2.835938 2.197720 3.312257 4.285475 1.108121 4.239123 3.621631 5.173248 4.704937 5.403729 2.634041 3.101933 4.957043 4.857198 4.480740 1.790431 1.787980 0.000000 7.787879 1.028257 2.791459 2.106178 4.183330 3.392750 2.755708 5.117623 4.933621 6.419344 6.291762 6.953710 2.553369 2.975630 4.180784 4.100985 2.905193 3.041415 3.791975 2.636832 0.000000 7.536722 1.025954 3.393952 2.113949 4.655884 3.787712 2.879877 5.163996 5.711351 6.494352 6.949018 7.306026 3.676916 2.354657 4.811396 4.067462 3.288754 2.709850 3.855517 3.318473 1.691395 0.000000 2.904000 4.310971 2.778743 3.054069 2.192176 3.024782 3.752942 1.094753 3.440307 2.168268 3.918887 3.449336 3.839217 2.463692 3.593813 2.411299 3.894947 4.412803 3.351916 4.568002 5.057172 4.778759 0.000000 5.715922 4.841981 2.767810 3.886885 2.175071 3.850024 3.838311 3.433124 1.096250 3.885069 2.175751 3.444433 2.336405 4.611797 3.707469 4.531933 4.591100 4.926786 3.628206 3.470287 4.693364 5.761295 4.350461 0.000000 4.965019 6.985061 4.746698 5.747670 3.455117 5.693146 5.451066 3.919890 2.180146 3.410821 1.095494 2.170697 4.693646 6.163372 5.449422 6.024289 6.647341 6.449452 4.761049 5.295304 7.003855 7.807288 5.014366 2.505943 0.000000 2.924069 7.691327 5.487508 6.261425 3.958421 6.206428 6.077970 3.454637 3.453867 2.181182 2.192093 1.093484 5.923041 6.231803 6.117410 6.078521 7.277019 6.921281 5.147416 6.365409 8.029346 8.352861 4.343662 4.356550 2.519395 0.000000 1.2837427 0.4332124 0.3939564 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= 154 154 154 154 154 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 26858 LenC2= 5111 LenP2D= 17381. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 8.54D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 155 155 155 155 155 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -903.271512338638 -903.347737276536 -0.076224937898 -903.548533358653 -0.200796082117 -903.544458057396 0.004075301257 -903.565336193370 -0.020878135973 -903.566209676375 -0.000873483005 -903.566225807454 -0.000016131080 -903.566230849770 -0.000005042315 -903.566324470487 -0.000093620717 -903.566324270345 0.000000200142 -903.566324636409 -0.000000366063 -903.566324743939 -0.000000107530 -903.566324747933 -0.000000003994 -903.566324748039 -0.000000000106 -903.566324748052 -0.000000000013 -903.566324748056 -0.000000000004 -903.566324748 16 9.004580860340e+02 -3.674859008459e+03 1.095109102574e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016731. IVT= 93482 IEndB= 93482 NGot= 939524096 MDV= 864442234 LenX= 864442234 LenY= 864417457 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.86719129e-01 -7.99741180e-01 -4.12614129e-01 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 17 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.024665598 0.037359477 -0.007295304 0.007979284 0.007142849 0.003399354 -0.003479803 0.002835295 -0.001061236 -0.005081550 0.000743348 0.001438718 -0.009358704 -0.007142931 0.002003005 -0.009558187 0.000589216 0.007672915 0.007209694 0.003816258 -0.004359970 -0.003400261 0.000461254 0.001372887 -0.002050233 -0.004110489 0.000857143 -0.012357949 -0.016718551 0.003466178 0.005050698 -0.009504906 -0.000315348 0.006131554 -0.004239547 -0.001130356 0.002465022 0.005072708 -0.002451540 -0.002206960 -0.007856346 0.001228341 0.004299866 -0.003501509 0.004498565 0.003804814 0.005632236 -0.001576353 -0.002856333 -0.000034600 -0.001105589 -0.005626018 0.004116025 -0.004368291 0.004734501 0.000240157 -0.001522688 -0.003380998 -0.008020350 0.002351005 -0.002372476 -0.014524804 0.003794568 -0.006604958 0.010335193 -0.006389768 -0.000495064 0.003488432 -0.000061759 -0.003555326 -0.003393598 0.000790972 0.002218399 -0.003308982 -0.000335468 0.003825389 0.000524168 -0.000899979 0.037359477 0.007289341 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -903.574370652682 -903.574388213121 -0.000017560439 -903.574388116711 0.000000096410 -903.574388386339 -0.000000269628 -903.574388395190 -0.000000008851 -903.574388398616 -0.000000003426 -903.574388398715 -0.000000000100 -903.574388398728 -0.000000000013 -903.574388399 8 8.998858402577e+02 -3.650073987298e+03 1.083118776614e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016731. IVT= 93482 IEndB= 93482 NGot= 939524096 MDV= 864442234 LenX= 864442234 LenY= 864417457 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= 12246 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 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 -100.698178 -13.973919 -9.965655 -9.932592 -9.922791 -9.917764 -9.917409 -9.914897 -9.910071 -9.908921 -9.881627 -9.873894 -9.177217 -7.002874 -6.989309 -6.988980 -0.810619 -0.803664 -0.760603 -0.717729 -0.672302 -0.660740 -0.646089 -0.574155 -0.556187 -0.539371 -0.508857 -0.468852 -0.442576 -0.428334 -0.405098 -0.399231 -0.384238 -0.381445 -0.372529 -0.365502 -0.349535 -0.339818 -0.335330 -0.320942 -0.313704 -0.299523 -0.293313 -0.282006 -0.277094 -0.264310 -0.229856 -0.218340 -0.178690 -0.048224 -0.042482 -0.012349 0.063053 0.084743 0.093590 0.096298 0.101998 0.120340 0.127407 0.130632 0.137835 0.145824 0.149614 0.159302 0.174475 0.177134 0.184114 0.190640 0.200247 0.202724 0.207456 0.219379 0.223887 0.245832 0.251713 0.260931 0.265750 0.281526 0.295260 0.307685 0.316443 0.331281 0.335053 0.348232 0.357434 0.364594 0.369441 0.386111 0.396570 0.402008 0.409503 0.416069 0.427832 0.443520 0.455215 0.467615 0.478958 0.495614 0.512531 0.518250 0.530773 0.548716 0.579723 0.588465 0.610366 0.617700 0.634536 0.642684 0.669062 0.682602 0.698703 0.711975 0.775606 0.800652 0.825106 0.870954 0.894352 0.916457 0.929381 0.944569 0.971172 0.995003 0.998663 1.012877 1.037799 1.068546 1.079667 1.104754 1.122567 1.148626 1.155170 1.160172 1.179550 1.225723 1.231195 1.306565 1.326684 1.388859 1.463842 1.477558 5.880545 5.911819 5.916222 8.820229 22.310155 22.511251 22.531950 22.577363 22.627686 22.643112 22.654318 22.687815 22.699110 22.777442 31.481199 217.722333 137.016889 22.049477 15.956174 15.961070 15.955349 15.954842 15.955927 15.953464 15.954792 15.957744 15.956446 15.956570 21.398067 20.479179 20.497426 20.497450 1.704677 1.860297 2.224091 1.617921 1.799518 1.789201 1.405499 1.428936 1.431295 1.620861 1.338687 1.125382 1.283850 1.306941 1.540612 1.248162 1.165007 1.516834 1.166726 1.097539 1.211858 1.174722 1.134337 1.423696 1.233445 1.410740 1.315375 1.643424 1.323644 2.355258 1.237647 1.616633 1.689240 1.409324 1.536802 2.644407 1.178487 1.596323 1.208113 1.203085 1.121999 1.236560 1.168630 1.044672 1.283570 1.206990 1.220832 1.138861 1.106611 1.333153 1.404628 1.022893 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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 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74383 1.22403 0.97458 1.01037 1.08653 0.93056 1.79694 1.78856 1.80209 0.22783 0.22846 0.22797 0.84856 0.74195 0.90840 0.85580 0.70185 0.97820 1.15934 0.83113 0.83467 0.77409 0.90157 0.97243 1.19468 0.17889 0.18388 0.53147 1.17434 0.81400 0.72316 0.62175 0.85142 0.90423 0.86239 0.04922 0.16053 0.04161 1.17443 0.81417 0.73197 0.55644 0.77999 0.91826 0.86227 0.02342 0.21235 0.05672 1.17444 0.81392 0.75846 0.40539 0.90328 0.91158 0.75240 -0.15440 -0.31385 0.19479 1.17425 0.81429 0.72458 0.70572 0.94389 0.89733 0.86388 0.23828 0.19943 0.15798 1.17428 0.81428 0.72560 0.69109 0.92511 0.90036 0.87589 0.24918 0.19343 0.15297 1.17434 0.81397 0.74812 0.53776 0.89644 0.94466 0.78893 0.00538 0.22068 0.22530 1.17438 0.81406 0.75140 0.55495 0.91406 0.92583 0.77559 0.13785 0.17239 0.24752 1.17452 0.81391 0.74907 0.67041 0.89232 0.80823 0.82616 -0.01342 -0.04998 0.24281 1.17442 0.81413 0.75642 0.51879 0.91301 0.93060 0.75840 0.00141 0.10112 0.23562 1.17438 0.81410 0.75207 0.53954 0.94026 0.89276 0.78492 0.16092 -0.03503 0.23247 0.51621 0.29240 0.51889 0.27158 0.51108 0.27340 0.51216 0.28220 0.50535 0.23283 0.51085 0.27831 0.50950 0.25332 0.50957 0.29111 0.50254 0.24470 0.50308 0.22551 0.51234 0.22915 0.51608 0.24670 0.51525 0.25489 0.51164 0.23227 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl N C C C C C C C C C C H H H H H H H H H H H H H H -0.076513 -0.562150 -0.202644 -0.130030 0.554000 -0.719640 -0.702183 -0.355552 -0.468048 -0.114019 -0.203921 -0.256382 0.191385 0.209531 0.215516 0.205640 0.261826 0.210841 0.237179 0.199319 0.252761 0.271417 0.258504 0.237218 0.229859 0.256084 0.00000 -8.22523180e-01 -8.10081026e-01 -3.85555445e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0906 -2.0590 -0.9800 3.0937 -76.6122 -76.6593 -83.5385 -4.3765 4.3852 -1.1393 2.3245 2.2773 -4.6018 -4.3765 4.3852 -1.1393 -58.4786 -51.5203 12.6633 -19.7942 -38.3394 -21.0263 -16.2451 -10.6063 4.2539 9.0973 -2462.3565 -754.6238 -523.6362 -173.6533 117.6153 -154.3103 10.7757 42.5423 5.5246 -554.5215 -541.9819 -227.6875 -13.7553 18.5217 -44.1496 0 -903.5743884 9.741E-9 2.231E-5 1.7281933,1.6931412,-3.4213346,-3.2538215,3.2602937,-0.8470398 C01 [X(C10H14Cl1N1)] -0.8225232 -0.810081 -0.3855554 @ 0.000020561 0.000014415 -0.000020747 0.000002189 0.000023386 -0.000029663 0.000017374 0.000035409 0.000036868 -0.000004975 -0.000008714 -0.000013798 -0.000019408 0.000008208 -0.000014727 -0.000041079 -0.000007421 0.000064613 0.000028950 0.000013602 -0.000021641 -0.000009717 -0.000085783 0.000007587 0.000013042 -0.000012715 0.000011426 0.000018632 0.000036845 -0.000010484 -0.000002840 0.000009975 -0.000004746 -0.000051828 -0.000060559 0.000004284 0.000009820 -0.000013093 0.000006554 -0.000003412 -0.000002363 -0.000008466 0.000028228 0.000013080 -0.000011638 0.000023907 0.000029278 -0.000015778 0.000025902 0.000018342 -0.000025820 -0.000024986 -0.000003338 0.000002516 -0.000015492 -0.000005978 0.000015200 -0.000021793 -0.000014469 0.000015631 0.000003692 -0.000004930 0.000007102 -0.000003057 0.000018010 0.000005895 0.000000429 0.000021577 -0.000007644 -0.000013217 -0.000002381 0.000010872 0.000005177 -0.000003765 0.000003434 0.000013902 -0.000016618 -0.000006829 169.56669999999997 AuxInfo=1/0/N:6,7,11,9,12,8,3,4,5,10,1,2/CRV:3.3,4.3,5.3,6.3,9.3,10.3/rA:26ClNCCC3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2s3;s3;s3;s4;s5;s5;s1s8;s9;s10s11;s3;s4;s6;s6;s6;s7;s7;s7;s2;s2;s8;s9;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000209671 EM64L-G09RevD.01 11-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H14ClN)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 169.56669999999997 0 1 AuxInfo=1/0/N:6,7,11,9,12,8,3,4,5,10,1,2/CRV:3.3,4.3,5.3,6.3,9.3,10.3/rA:26ClNCCC3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2s3;s3;s3;s4;s5;s5;s1s8;s9;s10s11;s3;s4;s6;s6;s6;s7;s7;s7;s2;s2;s8;s9;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18623.inp" -scrdir="/scratch/" chk=000209671-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 000209671 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 35 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000180 0.000052 0.022357 0.006105 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.233058e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 763.4949693140 156 356 156 49 49 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 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 169.56669999999997 AuxInfo=1/0/N:6,7,11,9,12,8,3,4,5,10,1,2/CRV:3.3,4.3,5.3,6.3,9.3,10.3/rA:26ClNCCC3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2s3;s3;s3;s4;s5;s5;s1s8;s9;s10s11;s3;s4;s6;s6;s6;s7;s7;s7;s2;s2;s8;s9;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.113148 0.000000 5.346712 2.482001 0.000000 5.727604 1.485185 1.567728 0.000000 4.121986 3.854673 1.529157 2.574575 0.000000 5.687264 2.944724 1.550303 2.572012 2.539778 0.000000 5.906894 2.531998 2.587858 1.551894 3.003412 3.957176 0.000000 2.792353 4.549889 2.560824 3.174908 1.421473 3.137393 3.614446 0.000000 4.619677 4.853508 2.567735 3.662555 1.417698 3.619152 3.676293 2.439063 0.000000 1.830862 5.901690 3.846460 4.478329 2.441802 4.432944 4.620099 1.404770 2.788831 0.000000 4.103059 6.153051 3.870922 4.851132 2.465256 4.798630 4.687062 2.824401 1.413654 2.415503 0.000000 2.794528 6.618105 4.394123 5.204612 2.865012 5.152124 5.108463 2.467780 2.455656 1.408421 1.413368 0.000000 6.229696 2.676155 1.111841 2.162773 2.144638 2.167448 2.834646 3.449742 2.602983 4.586440 4.014953 4.848389 0.000000 5.184117 2.089092 2.177869 1.109138 2.861849 2.761387 2.178069 2.940370 4.153800 4.242762 5.166938 5.222549 3.068906 0.000000 5.912341 3.910507 2.202512 3.535872 2.814374 1.104928 4.779957 3.493922 3.568292 4.590795 4.661977 5.113230 2.491166 3.806079 0.000000 5.067596 3.421184 2.203650 2.892466 2.792616 1.106158 4.297181 2.849391 4.054431 4.117511 5.033637 5.079578 3.098632 2.634994 1.785554 0.000000 6.677275 2.507966 2.180284 2.735458 3.488232 1.102409 4.213818 4.132934 4.527184 5.475746 5.791193 6.210649 2.522547 2.993726 1.805226 1.786244 0.000000 6.505920 2.767290 3.546183 2.195849 4.037870 4.762061 1.105917 4.455381 4.758889 5.427796 5.694161 6.004363 3.819816 2.533946 5.681880 5.000391 4.863006 0.000000 5.065234 3.493020 2.872363 2.219104 2.689058 4.288055 1.104582 3.056128 3.237552 3.815479 3.980686 4.247907 3.261002 2.535099 5.014618 4.484147 4.783078 1.790014 0.000000 6.643345 2.831804 2.835937 2.197720 3.312256 4.285475 1.108121 4.239123 3.621631 5.173248 4.704936 5.403729 2.634040 3.101933 4.957042 4.857198 4.480740 1.790432 1.787980 0.000000 7.787879 1.028257 2.791459 2.106179 4.183330 3.392751 2.755708 5.117624 4.933622 6.419344 6.291762 6.953710 2.553369 2.975630 4.180785 4.100985 2.905194 3.041415 3.791976 2.636831 0.000000 7.536722 1.025954 3.393952 2.113948 4.655883 3.787712 2.879876 5.163996 5.711350 6.494351 6.949018 7.306026 3.676916 2.354656 4.811396 4.067461 3.288754 2.709850 3.855518 3.318473 1.691395 0.000000 2.903999 4.310972 2.778743 3.054069 2.192177 3.024782 3.752942 1.094753 3.440307 2.168267 3.918887 3.449336 3.839217 2.463693 3.593813 2.411299 3.894947 4.412803 3.351917 4.568002 5.057173 4.778759 0.000000 5.715922 4.841982 2.767810 3.886885 2.175071 3.850024 3.838311 3.433124 1.096250 3.885068 2.175751 3.444432 2.336405 4.611797 3.707469 4.531933 4.591100 4.926786 3.628206 3.470287 4.693365 5.761295 4.350461 0.000000 4.965019 6.985062 4.746698 5.747671 3.455117 5.693147 5.451066 3.919891 2.180146 3.410821 1.095495 2.170697 4.693646 6.163373 5.449423 6.024290 6.647341 6.449452 4.761049 5.295304 7.003855 7.807288 5.014366 2.505943 0.000000 2.924069 7.691328 5.487508 6.261425 3.958421 6.206428 6.077970 3.454637 3.453867 2.181182 2.192094 1.093484 5.923041 6.231804 6.117410 6.078522 7.277019 6.921281 5.147416 6.365410 8.029347 8.352861 4.343662 4.356551 2.519396 0.000000 C10H14ClN C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 169.56669999999997 AuxInfo=1/0/N:6,7,11,9,12,8,3,4,5,10,1,2/CRV:3.3,4.3,5.3,6.3,9.3,10.3/rA:26ClNCCC3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2s3;s3;s3;s4;s5;s5;s1s8;s9;s10s11;s3;s4;s6;s6;s6;s7;s7;s7;s2;s2;s8;s9;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2837426 0.4332124 0.3939564 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= 26858 LenC2= 5111 LenP2D= 17381. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 8.54D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 155 155 155 155 155 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -903.300414658839 -903.367797401062 -0.067382742224 -903.557527766131 -0.189730365069 -903.550898133641 0.006629632490 -903.573002777732 -0.022104644091 -903.574244750808 -0.001241973077 -903.574261369033 -0.000016618224 -903.574267189509 -0.000005820477 -903.574380938753 -0.000113749244 -903.574380613032 0.000000325721 -903.574381107137 -0.000000494105 -903.574381198972 -0.000000091836 -903.574381202454 -0.000000003481 -903.574381202650 -0.000000000196 -903.574381202650 0.000000000000 -903.574381202662 -0.000000000012 -903.574381203 16 8.998857613661e+02 -3.650073650003e+03 1.083118538121e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77016991. IVT= 93742 IEndB= 93742 NGot= 939524096 MDV= 864441974 LenX= 864441974 LenY= 864417197 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= 12246 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76930933. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 6.47D-15 1.23D-09 XBig12= 2.38D+02 8.26D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 6.47D-15 1.23D-09 XBig12= 4.82D+01 1.47D+00. 78 vectors produced by pass 2 Test12= 6.47D-15 1.23D-09 XBig12= 2.78D-01 9.62D-02. 78 vectors produced by pass 3 Test12= 6.47D-15 1.23D-09 XBig12= 1.42D-04 1.30D-03. 42 vectors produced by pass 4 Test12= 6.47D-15 1.23D-09 XBig12= 1.52D-08 1.10D-05. 4 vectors produced by pass 5 Test12= 6.47D-15 1.23D-09 XBig12= 1.39D-12 1.13D-07. 2 vectors produced by pass 6 Test12= 6.47D-15 1.23D-09 XBig12= 7.44D-16 2.02D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 360 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 121.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 155.642 2.739 126.241 8.346 -1.995 82.715 261.671 16.417 251.104 22.972 -4.167 119.482 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1070.900S 2017-11-11T23:50:19.000+01:00 -100.69819 -13.97392 -9.96565 -9.93259 -9.92278 -9.91777 -9.91741 -9.91489 -9.91007 -9.90892 -9.88163 -9.87389 -9.17723 -7.00289 -6.98932 -6.98900 -0.81062 -0.80367 -0.76060 -0.71773 -0.67230 -0.66074 -0.64609 -0.57415 -0.55619 -0.53937 -0.50886 -0.46885 -0.44258 -0.42834 -0.40510 -0.39923 -0.38424 -0.38145 -0.37253 -0.36550 -0.34954 -0.33982 -0.33533 -0.32094 -0.31371 -0.29952 -0.29331 -0.28201 -0.27709 -0.26431 -0.22986 -0.21834 -0.17869 -0.04822 -0.04248 -0.01235 0.06305 0.08474 0.09359 0.09630 0.10199 0.12034 0.12741 0.13064 0.13784 0.14582 0.14962 0.15930 0.17446 0.17713 0.18412 0.19066 0.20024 0.20273 0.20747 0.21937 0.22389 0.24583 0.25171 0.26092 0.26577 0.28155 0.29526 0.30768 0.31645 0.33127 0.33505 0.34825 0.35746 0.36460 0.36944 0.38613 0.39660 0.40202 0.40950 0.41608 0.42783 0.44353 0.45521 0.46765 0.47897 0.49560 0.51253 0.51827 0.53078 0.54871 0.57972 0.58845 0.61036 0.61770 0.63450 0.64268 0.66906 0.68254 0.69868 0.71196 0.77562 0.80063 0.82509 0.87095 0.89435 0.91645 0.92938 0.94457 0.97117 0.99499 0.99866 1.01287 1.03780 1.06852 1.07967 1.10475 1.12256 1.14862 1.15516 1.16018 1.17954 1.22572 1.23121 1.30657 1.32668 1.38886 1.46386 1.47756 5.88046 5.91182 5.91620 8.82020 22.31016 22.51125 22.53195 22.57736 22.62769 22.64311 22.65432 22.68782 22.69911 22.77744 31.48119 217.72231 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl N C C C C C C C C C C H H H H H H H H H H H H H H -0.076529 -0.562159 -0.202772 -0.129944 0.554001 -0.719569 -0.702283 -0.355423 -0.468147 -0.114005 -0.203904 -0.256353 0.191410 0.209517 0.215504 0.205630 0.261820 0.210869 0.237194 0.199338 0.252771 0.271420 0.258474 0.237226 0.229849 0.256067 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl N C C C C C C C C C C -0.076529 -0.037968 -0.011362 0.079573 0.554001 -0.036615 -0.054883 -0.096949 -0.230921 -0.114005 0.025945 -0.000286 0.00000 9.17187977e-01 6.56997851e-01 -4.56641850e-01 1.55642066e+02 2.73949890e+00 1.26241472e+02 8.34579219e+00 -1.99490238e+00 8.27145248e+01 -6.3160 -5.7375 0.0007 0.0013 0.0024 7.2100 35.8600 61.9081 80.4190 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.5225 61.8819 80.4118 147.4984 186.3088 199.8459 209.4632 225.7781 244.0195 298.6837 301.3944 332.7043 381.8063 384.9674 424.8128 440.9672 480.6366 583.9292 600.8571 659.7117 670.9783 701.1753 781.9757 796.7142 836.2388 886.6418 904.6740 914.2125 965.3331 976.0074 984.2132 996.7070 1041.4081 1061.4950 1073.4502 1086.0473 1105.5104 1154.7816 1174.6956 1184.5010 1217.4651 1272.4713 1287.5980 1312.2495 1324.5889 1360.9723 1377.4149 1379.2600 1381.5186 1425.0280 1458.5109 1464.8552 1469.3093 1473.0913 1485.2837 1573.7820 1605.5912 1638.1243 2953.9282 2966.0910 2983.4640 2988.7568 3061.6308 3075.3492 3076.7997 3102.2641 3127.0482 3147.7389 3150.3614 3175.6663 3425.7733 3553.2172 3.6538 3.1439 4.1512 4.7956 4.6495 1.2110 1.0469 1.5955 1.3885 3.7785 3.0719 3.8650 5.9368 2.7949 2.7275 2.9696 2.6061 4.7266 4.2225 1.7986 3.7504 2.0895 1.7002 1.8724 2.9717 1.5237 1.3706 1.7490 1.2237 1.3484 5.9509 1.6784 2.0582 1.9129 1.8811 1.7316 2.6575 2.1664 1.1570 1.4991 2.2342 1.3920 1.3499 1.3638 1.5418 1.3031 2.2317 1.3170 1.6072 2.3849 1.6415 1.0525 1.3350 1.0547 1.0552 6.2661 6.9481 1.0924 1.0822 1.0367 1.0378 1.0830 1.0986 1.0988 1.0993 1.0995 1.0873 1.0927 1.0931 1.0973 1.0451 1.0960 0.0027 0.0071 0.0158 0.0615 0.0951 0.0285 0.0271 0.0479 0.0487 0.1986 0.1644 0.2521 0.5099 0.2440 0.2900 0.3402 0.3547 0.9495 0.8982 0.4612 0.9948 0.6053 0.6125 0.7002 1.2244 0.7057 0.6609 0.8613 0.6719 0.7568 3.3963 0.9824 1.3152 1.2700 1.2771 1.2034 1.9136 1.7021 0.9407 1.2392 1.9511 1.3280 1.3186 1.3837 1.5938 1.4221 2.4947 1.4762 1.8073 2.8534 2.0574 1.3306 1.6981 1.3485 1.3716 9.1441 10.5533 1.7272 5.5635 5.3739 5.4427 5.6997 6.0675 6.1232 6.1317 6.2346 6.2644 6.3788 6.3918 6.5197 7.2266 8.1525 0.3607 0.1792 0.4022 0.5101 0.1634 38.1266 3.3892 11.6621 2.8417 0.2645 0.1849 15.5148 4.5939 6.4688 1.1201 5.8850 23.0821 0.6086 1.4324 183.6884 38.8437 33.2830 35.9235 20.2742 38.6588 13.9306 0.1808 3.8213 7.2029 1.0051 4.7844 2.0413 10.1431 20.0342 20.2430 2.4410 11.1687 36.8632 4.3441 4.6482 9.7472 2.8704 2.6464 2.3422 1.8479 6.1568 18.1133 4.6713 17.2227 22.4472 8.3921 4.6581 28.3222 9.3287 11.5085 44.6214 35.8078 36.5790 13.8973 25.3381 20.9307 42.6033 37.1242 42.3807 46.4526 13.6444 8.0388 15.6375 5.2181 6.7848 1.9562 0.4275 17 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.05 0.01 0.11 0.01 0.01 0.00 -0.01 -0.05 0.04 0.02 0.07 -0.03 -0.01 -0.04 0.01 -0.04 -0.18 -0.02 0.10 0.26 0.03 -0.03 -0.02 0.07 0.03 -0.04 -0.11 -0.01 -0.01 0.01 0.04 -0.03 -0.18 0.02 -0.01 -0.12 -0.03 -0.04 0.15 0.00 0.08 -0.18 -0.09 -0.28 0.03 0.00 -0.22 -0.13 -0.03 -0.16 -0.01 0.11 0.34 -0.02 0.11 0.32 0.00 0.12 0.25 0.18 0.03 0.00 0.11 0.01 0.05 -0.07 -0.06 -0.02 0.16 0.04 -0.05 -0.15 0.07 -0.03 -0.27 0.03 -0.01 -0.16 -0.04 0.04 -0.02 0.09 0.26 -0.05 0.00 -0.05 0.06 0.03 0.00 0.04 0.01 -0.04 0.05 0.02 -0.11 0.03 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