Gaussian 09 GINC-KIMIK2063 CBGUSER 000211063 EM64L-G09RevD.01 20-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 271.7018 0 1 AuxInfo=1/0/N:13,11,12,14,1,9,10,5,6,7,8,4,2,3/E:(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,8.1,9.1,10.1,11.1/rA:19ClSSSO1O1O1O1NNC3C3C3C3HHHHH/rB:;;;s2;s2;s3;s3;s2;s3;s2;s3s4;s11s12;s1s4s11;s13;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31381.inp" -scrdir="/scratch/" chk=000211063.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000211063 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 32 32 32 16 16 16 16 14 14 12 12 12 12 1 1 1 1 1 34.9688527 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 2 2 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 2 3 3 3 3 4 4 9 9 10 10 11 11 12 13 14 5 6 9 11 7 8 10 12 12 14 16 17 18 19 13 14 13 15 1.6771 1.4446 1.4464 1.7144 1.7246 1.4473 1.4434 1.713 1.7117 1.7119 1.7292 1.0177 1.0175 1.0178 1.0171 1.4319 1.376 1.3707 1.0928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 9 7 7 7 8 8 10 12 2 2 16 3 3 18 2 2 13 3 3 4 11 11 12 1 1 4 2 2 2 2 2 2 3 3 3 3 3 3 4 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 6 9 11 9 11 11 8 10 12 10 12 12 14 16 17 17 18 19 19 13 14 14 4 13 13 12 15 15 4 11 11 122.0278 106.4024 108.6637 106.0611 108.453 103.7184 121.8682 106.7979 106.7279 105.8428 110.0455 104.1783 93.0393 118.7338 118.6753 109.4019 118.7924 119.0136 109.4944 120.7741 126.933 112.2891 122.119 127.1281 110.7509 113.3409 121.8284 124.8297 121.2367 128.1841 110.5787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 6 11 11 5 5 6 6 9 9 7 7 8 8 12 12 7 7 8 8 10 10 14 14 12 12 2 2 14 14 2 2 13 13 3 3 4 4 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 11 11 11 11 11 11 11 11 12 12 12 12 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 12 12 12 12 12 12 12 12 14 14 13 13 13 13 14 14 14 14 13 13 13 13 16 17 16 17 16 17 13 14 13 14 13 14 18 19 18 19 18 19 4 13 4 13 4 13 3 13 1 11 12 15 12 15 1 4 1 4 11 15 11 15 132.8854 -4.1397 1.5832 -135.442 -112.58 110.3949 -158.6085 20.624 -23.9549 155.2776 88.4828 -92.2847 130.8408 -6.9116 -0.3784 -138.1308 -116.4305 105.8171 5.514 -173.9269 139.6614 -39.7794 -107.265 73.2942 -179.7346 -0.2113 -179.4209 0.3226 179.5332 -0.1238 0.1962 -179.4608 0.0872 -179.6337 179.3746 -0.3464 179.5437 -0.8114 0.0501 179.695 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 100 114 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6105 NPrTT= 29225 LenC2= 5167 LenP2D= 15907. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.20D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00074 0.00101 0.00270 0.00402 0.01676 0.01744 0.02012 0.02158 0.02770 0.03776 0.03935 0.04313 0.09043 0.10196 0.10945 0.11087 0.12345 0.12607 0.13441 0.15790 0.15846 0.16003 0.16355 0.16452 0.17231 0.18510 0.23717 0.24656 0.24794 0.25036 0.25534 0.28470 0.29562 0.30545 0.32287 0.32933 0.33947 0.34405 0.34510 0.37706 0.40100 0.44704 0.44739 0.44750 0.44993 0.47934 0.54645 0.58458 0.95724 0.97305 0.98498 RFO step: Lambda=-5.52407429D-08. 1 2 0.00127504 0.00000074 0.00000055 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 3.34024 3.06338 3.07490 3.45566 3.54880 3.06581 3.07382 3.46151 3.50019 3.39907 3.41219 1.95179 1.95164 1.95251 1.95311 2.71009 2.61187 2.60382 2.06570 2.14428 1.85430 1.92090 1.91058 1.82491 1.77515 2.14549 1.82305 1.90892 1.95383 1.83799 1.75699 1.53948 1.91074 1.89002 1.99153 1.92425 1.88608 1.98529 2.07907 2.19601 2.00785 2.12118 2.16496 1.99667 1.93363 2.16490 2.18465 2.09190 2.24403 1.94714 2.45441 0.27324 0.10487 -2.07630 -1.81876 2.28325 -2.33951 0.77656 -0.00500 3.11107 1.98331 -1.18381 2.72581 0.54625 0.36685 -1.81271 -1.57818 2.52544 0.71794 -2.39266 3.05529 -0.05531 -1.19495 1.97763 -3.11522 -0.00182 3.12649 0.00005 3.11572 -0.02769 -0.00303 3.13675 0.04309 -3.11532 -3.12311 0.00167 3.11563 -0.02412 0.00304 -3.13672 0.00003 -0.00014 0.00006 -0.00001 0.00008 0.00006 -0.00004 -0.00003 0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00004 -0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 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 0.00007 -0.00012 0.00000 0.00003 0.00033 0.00003 -0.00008 -0.00003 0.00002 0.00010 0.00010 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00006 -0.00001 0.00000 0.00018 0.00012 -0.00005 -0.00028 -0.00006 0.00009 0.00006 0.00020 0.00011 -0.00030 -0.00007 -0.00001 -0.00003 -0.00011 0.00003 0.00000 -0.00016 0.00010 0.00003 -0.00004 -0.00002 0.00006 0.00004 -0.00004 0.00001 -0.00002 -0.00006 0.00008 -0.00002 0.00004 -0.00002 -0.00146 -0.00141 -0.00156 -0.00152 -0.00144 -0.00139 -0.00079 -0.00077 -0.00065 -0.00063 -0.00094 -0.00093 -0.00107 -0.00107 -0.00109 -0.00109 -0.00090 -0.00090 0.00141 0.00098 0.00151 0.00109 0.00116 0.00073 -0.00028 0.00011 -0.00015 0.00001 0.00022 0.00027 0.00020 0.00026 0.00005 -0.00014 0.00006 -0.00012 0.00021 0.00015 -0.00019 -0.00025 0.00001 -0.00008 0.00004 -0.00002 0.00013 0.00003 0.00000 -0.00004 0.00007 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00003 0.00003 0.00008 -0.00001 -0.00006 -0.00005 -0.00008 0.00006 0.00012 -0.00005 0.00003 0.00002 0.00008 0.00001 0.00005 0.00008 -0.00001 0.00002 -0.00001 0.00001 0.00001 0.00014 -0.00013 -0.00002 0.00001 0.00007 -0.00008 0.00001 0.00001 -0.00002 0.00053 0.00041 0.00051 0.00039 0.00052 0.00041 -0.00020 -0.00015 -0.00021 -0.00015 -0.00015 -0.00009 0.00027 0.00020 0.00032 0.00025 0.00032 0.00025 0.00080 0.00106 0.00073 0.00099 0.00086 0.00112 0.00022 -0.00002 0.00008 -0.00016 -0.00028 -0.00004 -0.00033 -0.00009 -0.00001 0.00026 0.00005 0.00032 -0.00005 -0.00029 0.00019 -0.00005 0.00008 -0.00020 0.00005 0.00001 0.00046 0.00006 -0.00008 -0.00007 0.00009 0.00009 0.00009 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00005 0.00001 0.00000 0.00016 0.00009 -0.00002 -0.00020 -0.00007 0.00002 0.00001 0.00011 0.00017 -0.00018 -0.00012 0.00002 -0.00001 -0.00003 0.00004 0.00005 -0.00008 0.00009 0.00005 -0.00006 -0.00001 0.00007 0.00019 -0.00017 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00005 -0.00004 -0.00093 -0.00100 -0.00106 -0.00112 -0.00091 -0.00098 -0.00099 -0.00092 -0.00085 -0.00079 -0.00109 -0.00102 -0.00081 -0.00087 -0.00078 -0.00084 -0.00058 -0.00065 0.00220 0.00204 0.00224 0.00208 0.00202 0.00185 -0.00006 0.00009 -0.00008 -0.00015 -0.00007 0.00023 -0.00013 0.00017 0.00004 0.00013 0.00011 0.00019 0.00016 -0.00014 0.00000 -0.00030 3.34032 3.06318 3.07495 3.45566 3.54926 3.06587 3.07374 3.46144 3.50027 3.39916 3.41228 1.95179 1.95163 1.95251 1.95310 2.71009 2.61182 2.60383 2.06570 2.14445 1.85439 1.92088 1.91037 1.82484 1.77517 2.14550 1.82317 1.90909 1.95365 1.83786 1.75701 1.53947 1.91070 1.89006 1.99158 1.92417 1.88616 1.98534 2.07901 2.19600 2.00792 2.12137 2.16479 1.99666 1.93362 2.16491 2.18465 2.09188 2.24408 1.94710 2.45348 0.27224 0.10381 -2.07742 -1.81967 2.28227 -2.34050 0.77564 -0.00585 3.11029 1.98221 -1.18483 2.72501 0.54538 0.36608 -1.81355 -1.57876 2.52480 0.72015 -2.39062 3.05754 -0.05323 -1.19293 1.97948 -3.11528 -0.00173 3.12641 -0.00010 3.11566 -0.02746 -0.00316 3.13691 0.04313 -3.11519 -3.12301 0.00186 3.11579 -0.02426 0.00304 -3.13701 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000137 0.000021 0.004256 0.001275 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.169641e-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 1 2 2 2 2 3 3 3 3 4 4 9 9 10 10 11 11 12 13 14 5 6 9 11 7 8 10 12 12 14 16 17 18 19 13 14 13 15 1.7676 1.6211 1.6272 1.8287 1.8779 1.6224 1.6266 1.8318 1.8522 1.7987 1.8057 1.0328 1.0328 1.0332 1.0335 1.4341 1.3821 1.3779 1.0931 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 5 5 5 6 6 9 7 7 7 8 8 10 12 2 2 16 3 3 18 2 2 13 3 3 4 11 11 12 1 1 4 2 2 2 2 2 2 3 3 3 3 3 3 4 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 6 9 11 9 11 11 8 10 12 10 12 12 14 16 17 17 18 19 19 13 14 14 4 13 13 12 15 15 4 11 11 122.8585 106.2436 110.0597 109.4681 104.5598 101.7084 122.9277 104.4533 109.3732 111.9464 105.3088 100.6681 88.2057 109.4773 108.2903 114.1063 110.2515 108.0643 113.7488 119.1217 125.8222 115.0415 121.5348 124.0432 114.4007 110.7889 124.0399 125.1711 119.8568 128.5735 111.5629 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 5 5 6 6 11 11 5 5 6 6 9 9 7 7 8 8 12 12 7 7 8 8 10 10 14 14 12 12 2 2 14 14 2 2 13 13 3 3 4 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 11 11 11 11 11 11 11 11 12 12 12 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 12 12 12 12 12 12 12 12 14 14 13 13 13 13 14 14 14 14 13 13 13 16 17 16 17 16 17 13 14 13 14 13 14 18 19 18 19 18 19 4 13 4 13 4 13 3 13 1 11 12 15 12 15 1 4 1 4 11 15 11 140.6272 15.6554 6.0086 -118.9632 -104.2073 130.8209 -134.0441 44.4936 -0.2863 178.2514 113.6352 -67.8271 156.1776 31.2978 21.019 -103.8607 -90.4229 144.6973 41.1352 -137.0894 175.0555 -3.1691 -68.4656 113.3098 -178.489 -0.1044 179.1346 0.0029 178.5176 -1.5863 -0.1737 179.7223 2.4687 -178.4946 -178.9412 0.0955 178.5124 -1.3822 0.174 -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 0 271.7018 AuxInfo=1/0/N:13,11,12,14,1,9,10,5,6,7,8,4,2,3/E:(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,8.1,9.1,10.1,11.1/rA:19ClSSSO1O1O1O1NNC3C3C3C3HHHHH/rB:;;;s2;s2;s3;s3;s2;s3;s2;s3s4;s11s12;s1s4s11;s13;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.449572 0.000000 5.772607 5.508126 0.000000 2.968268 4.255049 2.996084 0.000000 2.996502 1.444573 6.546327 4.743927 0.000000 4.766272 1.446410 5.596778 5.056595 2.528851 0.000000 6.008582 6.494256 1.447342 3.042219 7.367989 6.794009 0.000000 6.627151 5.777657 1.443402 4.080607 7.010865 5.683413 2.526688 0.000000 4.113097 1.714369 6.096471 4.958240 2.534660 2.530460 7.047199 6.070998 0.000000 6.508349 5.974661 1.712955 3.942104 6.945855 5.764504 2.542045 2.523409 6.905890 0.000000 2.749404 1.724584 4.000943 2.560548 2.579819 2.577870 4.842024 4.516063 2.704729 4.642742 0.000000 4.137065 3.958960 1.711734 1.711882 4.895110 4.313680 2.539881 2.589826 4.653694 2.701970 2.341872 0.000000 3.965273 2.748032 2.764243 2.543994 3.878913 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0.22663 0.47399 0.36139 1.14202 0.71885 -0.16059 0.63205 0.82122 -0.77380 -0.43695 -0.07724 0.33556 -0.04650 -0.22653 -0.04392 0.02431 -0.27221 0.07136 0.06820 0.05285 -0.06651 0.01471 -0.14664 0.41207 -0.45777 -0.19783 0.21669 0.11031 -0.37364 -0.21953 0.19473 -0.05299 -0.06186 -0.68725 0.20223 -0.24415 -0.00130 0.29170 0.01846 0.42691 0.03884 -0.06407 -0.14879 -0.12761 -0.11220 -0.80526 0.50913 -0.73745 -0.35616 0.23841 -0.11202 0.11517 0.14594 0.01011 -0.12752 0.31632 -0.19261 -1.01214 -0.43265 -0.55010 0.89064 0.99814 0.27858 0.48588 -0.02875 -0.20395 -0.25422 -0.15622 0.10207 0.02841 0.23412 0.24975 0.03604 -0.02004 -0.08743 0.02685 -0.06644 0.01279 0.04765 0.02660 0.05391 -0.02600 0.01919 0.00501 0.00543 0.00577 -0.10978 0.03872 -0.09495 0.00877 -0.00325 0.01930 0.00704 0.00195 -0.10092 0.00624 0.01783 -0.02612 0.01448 0.02740 -0.02227 0.00702 0.01912 0.00111 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74385 1.22399 0.97516 1.00823 1.10884 0.90111 1.79294 1.79287 1.80236 0.22705 0.22708 0.22692 0.81082 0.81023 0.92334 0.67119 0.66146 0.91072 0.74089 1.22759 0.97473 1.00639 1.15764 0.38499 1.80045 1.80112 1.79772 0.20780 0.20699 0.20902 0.75865 0.76858 0.71892 0.38998 0.24469 0.45391 0.74089 1.22760 0.97467 1.00642 1.15698 0.37331 1.79994 1.80143 1.79795 0.20818 0.20662 0.20891 0.75116 0.77350 0.72281 0.43777 0.18812 0.43872 0.74108 1.22728 0.97858 1.00564 1.11211 0.79725 1.79212 1.79821 1.80610 0.21090 0.20961 0.20875 0.63147 0.71512 0.80936 0.22967 0.39452 0.76587 1.13254 0.85902 0.95906 1.01992 1.09865 1.12321 1.18950 0.35786 0.37602 0.43127 1.13254 0.85904 0.95855 1.01889 1.23780 1.01318 1.16034 0.46079 0.30384 0.40527 1.13254 0.85904 0.95780 1.02116 1.16752 1.03799 1.20669 0.40549 0.31959 0.44903 1.13255 0.85902 0.96042 1.01776 1.23415 1.02909 1.14484 0.46063 0.31245 0.38482 1.15923 0.83122 0.82297 0.79687 1.13421 1.01636 0.96960 0.48813 0.31198 0.28589 1.15922 0.83124 0.82351 0.79219 1.18886 0.98494 0.94907 0.55977 0.25823 0.25831 1.17416 0.81401 0.75270 0.38832 0.89188 0.90396 0.90212 -0.10292 -0.24423 0.22503 1.17411 0.81396 0.74973 0.67263 0.91764 0.87782 0.93634 0.01872 0.04708 0.30617 1.17435 0.81405 0.75411 0.49300 0.87683 0.97369 0.76991 -0.10931 0.16940 0.15441 1.17422 0.81394 0.73478 0.88021 0.85865 0.91195 0.88126 0.10101 0.07686 0.28546 0.50129 0.18675 0.48505 0.15860 0.48538 0.15963 0.48476 0.15731 0.48520 0.15957 0.3750 0.2439 -0.0603 0.4514 -119.1368 -110.1952 -108.0301 2.8309 -27.4421 1.8001 -6.6828 2.2588 4.4239 2.8309 -27.4421 1.8001 -2.3684 -79.8539 13.8398 8.9356 -59.1713 13.0138 -8.4660 -31.9676 -1.2807 25.3290 -4107.3109 -1342.6511 -372.5805 -11.6803 -366.8296 -9.6866 51.7848 -16.0928 43.2214 -906.4301 -616.3058 -284.0216 16.5750 -59.3202 -28.5138 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.7018 AuxInfo=1/0/N:13,11,12,14,1,9,10,5,6,7,8,4,2,3/E:(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,8.1,9.1,10.1,11.1/rA:19ClSSSO1O1O1O1NNC3C3C3C3HHHHH/rB:;;;s2;s2;s3;s3;s2;s3;s2;s3s4;s11s12;s1s4s11;s13;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.586677 0.000000 6.029078 5.724897 0.000000 3.092331 4.487891 3.186071 0.000000 3.456613 1.621071 6.803453 5.112655 0.000000 5.119912 1.627166 5.660530 5.342588 2.852691 0.000000 6.483025 6.784359 1.622357 3.500696 7.889484 6.895831 0.000000 6.942915 5.750614 1.626593 4.470828 6.989881 5.226892 2.854255 0.000000 3.719980 1.828655 6.592348 5.100004 2.762292 2.824009 7.330915 6.675847 0.000000 6.499280 6.545671 1.831752 3.657127 7.290065 6.572793 2.733278 2.868492 7.702144 0.000000 2.842749 1.877943 4.100714 2.646720 2.871048 2.776815 5.052166 4.512208 2.874791 4.916344 0.000000 4.243439 4.077394 1.852219 1.798712 5.078432 4.379138 2.838373 2.769009 4.951175 2.835874 2.314728 0.000000 4.091993 2.864393 2.861249 2.679864 4.043474 3.002270 4.025211 3.083660 3.906308 3.866247 1.434120 1.377883 0.000000 1.767578 2.911227 4.335301 1.805651 3.414154 4.104803 4.971173 5.178241 3.506947 4.950875 1.382145 2.508455 2.375926 0.000000 5.052813 3.049962 3.111370 3.738300 4.361004 2.576113 4.428847 2.733539 4.160360 4.190852 2.237560 2.197423 1.093120 3.402864 0.000000 4.664150 2.381232 6.731863 5.667696 3.551325 2.775527 7.459215 6.606794 1.032844 8.001492 3.425218 5.263015 4.156243 4.239472 4.186978 0.000000 3.859187 2.365578 7.520621 5.777571 2.690190 3.469222 8.256756 7.653334 1.032761 8.529615 3.622276 5.814704 4.793245 4.071651 5.081260 1.733405 0.000000 6.905041 6.533807 2.394388 4.304887 7.223715 6.384488 3.595061 2.882797 7.863564 1.033225 5.095442 3.269750 3.999192 5.331119 4.121359 8.136799 8.675517 0.000000 7.270204 7.525265 2.365928 4.306197 8.286370 7.556054 2.708244 3.401542 8.601040 1.033540 5.845891 3.663813 4.793509 5.779246 5.112683 8.880924 9.442643 1.730864 0.000000 0.7053330 0.2583341 0.2088035 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= 176 176 176 176 176 MxSgAt= 19 MxSgA2= 19. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6105 NPrTT= 29225 LenC2= 5081 LenP2D= 15471. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.70D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 175 175 175 175 175 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -2217.67024678354 -2217.15308593699 0.517160846548 -2218.09006850426 -0.936982567275 -2218.29719295183 -0.207124447561 -2218.49138233720 -0.194189385372 -2218.52788407007 -0.036501732868 -2218.53655860633 -0.008674536262 -2218.53747573140 -0.000917125076 -2218.53768315382 -0.000207422418 -2218.53768816996 -0.000005016133 -2218.53769088855 -0.000002718597 -2218.53761104707 0.000079841484 -2218.53761112855 -0.000000081481 -2218.53761099551 0.000000133037 -2218.53761130929 -0.000000313777 -2218.53761132402 -0.000000014735 -2218.53761132446 -0.000000000432 -2218.53761132456 -0.000000000104 -2218.53761132465 -0.000000000091 -2218.53761132465 -0.000000000001 -2218.53761132 20 2.215095941990e+03 -8.246415920905e+03 2.315441853489e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853827. IVT= 120144 IEndB= 120144 NGot= 402653184 MDV= 263863510 LenX= 263863510 LenY= 263829945 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.47541276e-01 9.59420072e-02 -2.37291254e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 17 16 16 16 8 8 8 8 7 7 6 6 6 6 1 1 1 1 1 0.031933903 0.039810542 -0.003557370 -0.042122157 0.014603101 -0.106822559 0.052025736 -0.006810654 0.105322489 -0.026620126 0.060723302 -0.005124198 0.129419015 0.118844975 0.060215671 -0.034323153 -0.159034016 0.087217985 -0.096354979 0.153715699 -0.037625532 -0.016266086 -0.157098637 -0.101853052 0.012093937 -0.011855991 -0.043022219 -0.011339947 -0.012589739 0.043175321 -0.056120993 0.010857332 -0.002584325 0.056144370 -0.010995065 0.002545858 0.009161161 -0.018998337 0.000193773 -0.007135541 -0.030333747 0.002304683 -0.000934259 0.000025002 0.000323884 -0.009555335 -0.008365920 0.005317299 0.002476026 0.013340109 0.002798287 0.006198143 -0.009925264 -0.007474871 0.001320286 0.014087310 -0.001351126 0.159034016 0.057054679 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2218.68430372979 -2218.68433675671 -0.000033026924 -2218.68433484086 0.000001915852 -2218.68433720304 -0.000002362180 -2218.68433720138 0.000000001656 -2218.68433731029 -0.000000108910 -2218.68433731813 -0.000000007837 -2218.68433731848 -0.000000000354 -2218.68433731866 -0.000000000176 -2218.68433731866 -0.000000000003 -2218.68433731864 0.000000000021 -2218.68433732 11 2.211970448742e+03 -8.081136746983e+03 2.235521756953e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853827. IVT= 120144 IEndB= 120144 NGot= 402653184 MDV= 263863510 LenX= 263863510 LenY= 263829945 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.766623 -88.345137 -88.341840 -88.187468 -18.795524 -18.793760 -18.792947 -18.792738 -14.057814 -14.055518 -10.043248 -10.006727 -9.997988 -9.979231 -9.245125 -7.935240 -7.932022 -7.787832 -7.071820 -7.056640 -7.056225 -5.954582 -5.953621 -5.952916 -5.951432 -5.950504 -5.949525 -5.810298 -5.805250 -5.798640 -1.011945 -1.009953 -0.912904 -0.911563 -0.890078 -0.847562 -0.845381 -0.832991 -0.756081 -0.729516 -0.677907 -0.645434 -0.564939 -0.546649 -0.527176 -0.503196 -0.502942 -0.485262 -0.480015 -0.462270 -0.441803 -0.437596 -0.420241 -0.415356 -0.409326 -0.380947 -0.344683 -0.325526 -0.301661 -0.299163 -0.293413 -0.283517 -0.276994 -0.272910 -0.269163 -0.268970 -0.266898 -0.265272 -0.258917 -0.252049 -0.125655 -0.121066 -0.109604 -0.082948 -0.076778 -0.072837 -0.044612 -0.034659 -0.032394 -0.017691 0.003285 0.004925 0.037740 0.040059 0.068219 0.099704 0.104494 0.146160 0.171527 0.200884 0.239572 0.265400 0.288612 0.292251 0.316477 0.324990 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20.499117 17.471543 17.476929 17.477902 17.471112 17.476837 17.478016 17.455092 17.461352 17.472900 2.560136 2.561202 2.846214 2.844665 1.929846 2.117095 2.097333 2.543900 2.109186 2.277076 2.523197 2.663926 2.001516 1.978880 1.739293 1.440324 1.431813 2.109096 2.181979 2.195560 2.169742 1.866859 2.578333 2.014886 1.780913 2.014497 1.876549 2.383735 1.895775 1.983554 1.739327 2.193672 2.186925 1.979587 2.274692 2.291074 2.180599 2.323792 2.086078 1.989113 2.019194 3.326394 3.375788 2.536492 2.763976 2.538842 2.827064 2.925820 2.890414 2.690622 2.604214 2.721195 1.298421 1.295186 2.597937 1.386490 1.439460 1.898916 1.485450 1.424428 1.422476 1.520415 1.896493 1.618652 1.857759 1.867917 2.192769 2.409297 2.004816 2.340754 2.308884 2.589989 2.079349 2.057467 2.460754 2.210798 2.422531 2.648364 2.439570 2.538396 2.468808 2.429409 2.695173 2.448126 2.493850 2.579168 2.672511 2.454114 2.381311 2.680383 2.516348 2.879195 2.668233 2.767585 2.859433 2.706538 2.730427 2.689200 2.806720 2.557978 2.536345 2.770062 2.698728 2.669772 2.913891 2.805391 2.959926 3.039964 2.929394 2.873118 3.242780 3.129950 3.195657 3.286049 3.575528 3.557730 3.808018 2.996634 4.957033 4.920696 4.709586 4.839250 13.830819 13.852850 13.856309 13.851652 13.851294 13.869985 13.876874 13.866766 13.868227 16.508092 16.545801 16.540470 29.711756 29.784409 29.831633 34.887520 57.401112 57.403841 57.405573 57.392721 80.078174 80.078220 105.857064 105.856311 105.855008 105.852647 495.238594 495.427304 495.431218 562.001494 2.211970448742D+03 PT3072.300S 2017-11-20T06:28:45.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl S S S O O O O N N C C C C H H H H H 0.181845 1.149955 1.185008 0.566387 -0.547052 -0.550230 -0.556843 -0.535725 -0.816469 -0.805343 0.294972 -0.514184 -0.070443 -0.718333 0.311964 0.356348 0.354989 0.357924 0.355229 0.00000 -18.79376 -18.79295 -18.79274 -14.05781 -14.05552 -10.04325 -10.00673 -9.99799 -9.97923 -9.24513 -7.93524 -7.93202 -7.78783 -7.07182 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181 182 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.76662 -88.34514 -88.34184 -88.18747 -18.79552 -18.79376 -18.79295 -18.79274 -14.05781 -14.05552 -10.04325 -10.00673 -9.99799 -9.97923 -9.24513 -7.93524 -7.93202 -7.78783 -7.07182 -7.05664 -7.05623 -5.95458 -5.95362 -5.95292 -5.95143 -5.95050 -5.94952 -5.81030 -5.80525 -5.79864 -1.01194 -1.00995 -0.91290 -0.91156 -0.89008 -0.84756 -0.84538 -0.83299 -0.75608 -0.72952 -0.67791 -0.64543 -0.56494 -0.54665 -0.52718 -0.50320 -0.50294 -0.48526 -0.48002 -0.46227 -0.44180 -0.43760 -0.42024 -0.41536 -0.40933 -0.38095 -0.34468 -0.32553 -0.30166 -0.29916 -0.29341 -0.28352 -0.27699 -0.27291 -0.26916 -0.26897 -0.26690 -0.26527 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6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74387 1.22396 0.97543 1.00878 1.10799 0.91169 1.79149 1.79233 1.80278 0.22768 0.22750 0.22713 0.78559 0.79800 0.92555 0.69855 0.70910 0.93170 0.74104 1.22737 0.97781 1.00498 1.14570 0.59100 1.79730 1.79723 1.79596 0.20898 0.20813 0.20958 0.70500 0.71204 0.68345 0.43527 0.35983 0.43933 0.74103 1.22738 0.97775 1.00500 1.14563 0.57989 1.79724 1.79717 1.79614 0.20920 0.20768 0.20967 0.70211 0.71588 0.68452 0.46889 0.30549 0.44625 0.74114 1.22719 0.97968 1.00522 1.12090 0.82414 1.79047 1.79549 1.80713 0.21147 0.21035 0.20884 0.60448 0.67449 0.81806 0.28795 0.40999 0.80013 1.13290 0.85886 0.98305 1.01743 1.06023 1.14967 1.04446 0.41013 0.46231 0.39175 1.13288 0.85887 0.98192 1.01272 1.20606 0.83917 1.21355 0.48381 0.29290 0.49993 1.13290 0.85887 0.98239 1.02007 1.11709 1.07097 1.06660 0.43807 0.42284 0.40174 1.13289 0.85885 0.98390 1.01025 1.23315 0.80652 1.21471 0.49990 0.27583 0.49295 1.15962 0.83081 0.85577 0.85733 1.03225 1.09296 0.86269 0.34888 0.43036 0.23793 1.15964 0.83079 0.85778 0.85823 1.04383 1.08735 0.85154 0.36011 0.43591 0.21522 1.17439 0.81400 0.75151 0.44680 0.83165 0.88134 0.88170 -0.10117 -0.24316 0.23487 1.17444 0.81392 0.74351 0.73977 0.84406 0.83076 0.90214 0.01396 0.08540 0.31120 1.17439 0.81406 0.75875 0.50474 0.86746 0.98309 0.76291 -0.14062 0.14103 0.18529 1.17443 0.81398 0.73032 0.90729 0.80366 0.88164 0.86325 0.10889 0.04484 0.27844 0.49312 0.16328 0.48424 0.17495 0.48349 0.16946 0.48541 0.18113 0.48348 0.16724 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl S S S O O O O N N C C C C H H H H H 0.110880 0.960006 0.983071 0.482876 -0.510783 -0.521805 -0.511535 -0.508960 -0.708602 -0.700400 0.328068 -0.459171 -0.051108 -0.606736 0.343602 0.340812 0.347047 0.333462 0.349276 0.00000 1.63513213e-01 8.34161492e-01 9.75636914e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4156 2.1202 0.2480 2.1748 -109.5788 -119.5561 -107.7188 0.4624 -28.8643 1.9836 2.7058 -7.2716 4.5658 0.4624 -28.8643 1.9836 -1.4724 4.8162 5.2447 8.1695 -6.0391 10.9992 -7.9523 -33.3975 -3.0630 19.9176 -4079.2112 -1501.6970 -399.7007 -61.7462 -406.4181 -14.8485 -2.5753 53.7435 0.3717 -1041.4875 -710.8778 -302.8259 33.1265 23.9239 -17.6722 0 -2218.6843373 4.576E-9 4.181E-5 2.0116634,-5.4062248,3.3945614,0.3437963,-21.4598784,1.4747343 C01 [X(C4H5Cl1N2O4S3)] 0.1635132 0.8341615 0.0975637 @ 0.000022120 0.000016015 0.000000281 0.000184171 0.000069223 0.000086763 0.000014072 -0.000068985 0.000062442 0.000015287 0.000015845 0.000011529 -0.000086073 -0.000057864 -0.000093522 -0.000022972 -0.000056001 -0.000001100 -0.000034799 0.000030398 -0.000046029 -0.000002212 0.000044042 0.000013286 0.000003189 -0.000019523 0.000005896 0.000000770 -0.000023202 -0.000024702 -0.000086918 0.000039919 0.000005230 -0.000007137 0.000022974 0.000000302 0.000025628 -0.000012034 -0.000020443 -0.000012709 -0.000021852 -0.000001972 -0.000008813 -0.000000721 0.000001545 -0.000003960 0.000004986 -0.000000963 -0.000006435 0.000001100 -0.000000510 -0.000001354 0.000003114 -0.000002289 0.000008146 0.000012565 0.000004257 271.7018 AuxInfo=1/0/N:13,11,12,14,1,9,10,5,6,7,8,4,2,3/E:(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,8.1,9.1,10.1,11.1/rA:19ClSSSO1O1O1O1NNC3C3C3C3HHHHH/rB:;;;s2;s2;s3;s3;s2;s3;s2;s3s4;s11s12;s1s4s11;s13;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000211063 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C4H5ClN2O4S3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 271.7018 0 1 AuxInfo=1/0/N:13,11,12,14,1,9,10,5,6,7,8,4,2,3/E:(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,8.1,9.1,10.1,11.1/rA:19ClSSSO1O1O1O1NNC3C3C3C3HHHHH/rB:;;;s2;s2;s3;s3;s2;s3;s2;s3s4;s11s12;s1s4s11;s13;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32362.inp" -scrdir="/scratch/" chk=000211063-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000211063 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 32 32 32 16 16 16 16 14 14 12 12 12 12 1 1 1 1 1 34.9688527 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 2 2 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000165 0.000045 0.025666 0.005774 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.198218e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1414.9601779880 182 404 182 70 70 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.7018 AuxInfo=1/0/N:13,11,12,14,1,9,10,5,6,7,8,4,2,3/E:(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,8.1,9.1,10.1,11.1/rA:19ClSSSO1O1O1O1NNC3C3C3C3HHHHH/rB:;;;s2;s2;s3;s3;s2;s3;s2;s3s4;s11s12;s1s4s11;s13;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.586677 0.000000 6.029078 5.724896 0.000000 3.092332 4.487891 3.186071 0.000000 3.456612 1.621071 6.803453 5.112656 0.000000 5.119912 1.627166 5.660530 5.342589 2.852691 0.000000 6.483025 6.784359 1.622357 3.500696 7.889484 6.895831 0.000000 6.942916 5.750614 1.626594 4.470828 6.989881 5.226892 2.854256 0.000000 3.719980 1.828654 6.592347 5.100005 2.762291 2.824009 7.330915 6.675847 0.000000 6.499281 6.545671 1.831753 3.657128 7.290065 6.572793 2.733278 2.868492 7.702144 0.000000 2.842749 1.877943 4.100713 2.646721 2.871048 2.776815 5.052166 4.512208 2.874791 4.916344 0.000000 4.243440 4.077394 1.852218 1.798712 5.078432 4.379138 2.838373 2.769009 4.951175 2.835874 2.314728 0.000000 4.091993 2.864393 2.861248 2.679865 4.043474 3.002270 4.025211 3.083661 3.906308 3.866247 1.434120 1.377884 0.000000 1.767578 2.911226 4.335301 1.805652 3.414154 4.104803 4.971173 5.178242 3.506946 4.950876 1.382144 2.508456 2.375926 0.000000 5.052813 3.049962 3.111370 3.738300 4.361004 2.576112 4.428847 2.733539 4.160360 4.190853 2.237560 2.197424 1.093120 3.402864 0.000000 4.664149 2.381231 6.731863 5.667696 3.551325 2.775528 7.459215 6.606795 1.032844 8.001492 3.425219 5.263015 4.156243 4.239471 4.186978 0.000000 3.859187 2.365578 7.520621 5.777572 2.690190 3.469222 8.256757 7.653334 1.032761 8.529616 3.622277 5.814705 4.793245 4.071651 5.081260 1.733405 0.000000 6.905041 6.533806 2.394388 4.304887 7.223716 6.384488 3.595060 2.882796 7.863563 1.033225 5.095442 3.269749 3.999192 5.331119 4.121359 8.136799 8.675517 0.000000 7.270205 7.525265 2.365928 4.306197 8.286370 7.556054 2.708244 3.401542 8.601040 1.033540 5.845890 3.663813 4.793509 5.779246 5.112683 8.880924 9.442644 1.730863 0.000000 C4H5ClN2O4S3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.7018 AuxInfo=1/0/N:13,11,12,14,1,9,10,5,6,7,8,4,2,3/E:(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,8.1,9.1,10.1,11.1/rA:19ClSSSO1O1O1O1NNC3C3C3C3HHHHH/rB:;;;s2;s2;s3;s3;s2;s3;s2;s3s4;s11s12;s1s4s11;s13;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; 0.7053331 0.2583340 0.2088035 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= 6105 NPrTT= 29225 LenC2= 5081 LenP2D= 15471. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.70D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 175 175 175 175 175 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -2217.71968646340 -2214.45635069865 3.263335764744 -2216.89819177806 -2.441841079406 -2217.61251301384 -0.714321235777 -2218.52853189057 -0.916018876734 -2218.52028364975 0.008248240824 -2218.64507039259 -0.124786742842 -2218.68106511166 -0.035994719075 -2218.68293062958 -0.001865517917 -2218.68386125924 -0.000930629662 -2218.68410933250 -0.000248073257 -2218.68412986639 -0.000020533895 -2218.68413306724 -0.000003200850 -2218.68434580122 -0.000212733976 -2218.68433787924 0.000007921983 -2218.68434641582 -0.000008536587 -2218.68434632363 0.000000092200 -2218.68434662589 -0.000000302264 -2218.68434667989 -0.000000054002 -2218.68434668118 -0.000000001292 -2218.68434668127 -0.000000000083 -2218.68434668133 -0.000000000067 -2218.68434668126 0.000000000070 -2218.68434668 23 2.211970523045e+03 -8.081136669462e+03 2.235521621748e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854119. IVT= 120436 IEndB= 120436 NGot= 402653184 MDV= 263863218 LenX= 263863218 LenY= 263829653 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652808 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141739732. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 1.31D-14 1.67D-09 XBig12= 4.52D+02 7.02D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.31D-14 1.67D-09 XBig12= 3.63D+02 2.77D+00. 57 vectors produced by pass 2 Test12= 1.31D-14 1.67D-09 XBig12= 1.77D+00 1.56D-01. 57 vectors produced by pass 3 Test12= 1.31D-14 1.67D-09 XBig12= 5.43D-03 8.30D-03. 57 vectors produced by pass 4 Test12= 1.31D-14 1.67D-09 XBig12= 3.99D-06 1.79D-04. 18 vectors produced by pass 5 Test12= 1.31D-14 1.67D-09 XBig12= 5.68D-10 2.42D-06. 3 vectors produced by pass 6 Test12= 1.31D-14 1.67D-09 XBig12= 1.05D-13 4.00D-08. 1 vectors produced by pass 7 Test12= 1.31D-14 1.67D-09 XBig12= 1.60D-16 1.69D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 307 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 202.555 6.627 150.374 -1.682 0.537 97.359 377.537 27.156 420.807 30.596 -1.240 222.218 (Enter /mnt/data/applications/G09/g09/l716.exe) PT763.600S 2017-11-20T06:32:03.000+01:00 -100.76663 -88.34514 -88.34183 -88.18747 -18.79552 -18.79376 -18.79295 -18.79274 -14.05781 -14.05551 -10.04325 -10.00673 -9.99799 -9.97923 -9.24513 -7.93524 -7.93202 -7.78784 -7.07183 -7.05665 -7.05623 -5.95458 -5.95362 -5.95292 -5.95143 -5.95050 -5.94952 -5.81030 -5.80525 -5.79864 -1.01195 -1.00995 -0.91290 -0.91156 -0.89008 -0.84756 -0.84538 -0.83299 -0.75608 -0.72952 -0.67791 -0.64543 -0.56494 -0.54665 -0.52718 -0.50320 -0.50294 -0.48526 -0.48001 -0.46227 -0.44180 -0.43760 -0.42024 -0.41536 -0.40933 -0.38095 -0.34469 -0.32554 -0.30166 -0.29916 -0.29341 -0.28352 -0.27699 -0.27291 -0.26916 -0.26897 -0.26690 -0.26527 -0.25892 -0.25205 -0.12566 -0.12107 -0.10960 -0.08295 -0.07678 -0.07284 -0.04461 -0.03466 -0.03239 -0.01769 0.00329 0.00493 0.03774 0.04007 0.06822 0.09971 0.10450 0.14617 0.17150 0.20091 0.23958 0.26542 0.28865 0.29225 0.31646 0.32497 0.34043 0.35586 0.36715 0.37780 0.38145 0.39478 0.41238 0.41660 0.42249 0.42816 0.44389 0.45753 0.48699 0.49781 0.50795 0.51344 0.51805 0.53956 0.55345 0.57076 0.58203 0.59207 0.60827 0.62247 0.64611 0.65643 0.68241 0.68768 0.69751 0.72991 0.73267 0.74999 0.75159 0.76261 0.77650 0.79346 0.80320 0.80594 0.85625 0.86752 0.87868 0.90419 0.91058 0.91464 0.94020 0.96547 1.01659 1.02879 1.07453 1.08778 1.12407 1.27070 1.35773 1.36691 1.49269 1.51301 4.98983 5.00719 5.01134 5.02603 5.02723 5.04290 5.05898 5.07226 5.18184 5.82569 5.84553 5.84886 7.23568 7.38607 7.43903 8.81469 22.25107 22.43932 22.57791 22.68268 31.34843 31.35256 41.39599 41.39994 41.40805 41.42101 191.46920 191.63966 191.70851 217.72074 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl S S S O O O O N N C C C C H H H H H 0.110846 0.960108 0.983073 0.482899 -0.510794 -0.521816 -0.511535 -0.508961 -0.708654 -0.700398 0.328135 -0.459288 -0.051108 -0.606719 0.343613 0.340811 0.347048 0.333457 0.349283 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl S S S O O O O N N C C C C 0.110846 0.960108 0.983073 0.482899 -0.510794 -0.521816 -0.511535 -0.508961 -0.020795 -0.017658 0.328135 -0.459288 0.292506 -0.606719 0.00000 1.84474985e-01 8.30238318e-01 9.36287692e-02 2.02555275e+02 6.62702397e+00 1.50374369e+02 -1.68221270e+00 5.37043503e-01 9.73593454e+01 -5.7787 0.0021 0.0027 0.0034 3.6503 3.9912 21.7515 36.6640 71.6925 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.7204 36.6295 71.6879 81.6672 98.0948 117.3250 121.2339 135.4548 176.2803 192.1782 197.0125 232.7794 255.1297 260.2259 274.6158 295.0819 313.3797 331.7852 354.8725 358.4362 406.7760 425.3846 456.7090 460.5319 515.3536 528.5134 611.8216 639.6457 725.0114 787.9521 791.8216 808.9785 810.4277 912.5812 914.0369 917.3546 927.9183 956.6773 1071.7937 1077.3546 1120.4678 1286.4292 1467.4747 1513.8683 1533.3460 1534.7922 3187.6794 3370.1890 3376.6793 3538.3480 3545.7629 8.3367 7.9627 6.8871 11.5135 5.3834 13.4846 2.2330 2.1072 9.7989 2.8275 10.0958 6.9637 5.8555 3.3988 3.2449 3.5018 7.9969 8.6773 9.4891 13.7576 11.1145 14.3262 3.8641 3.6414 6.9836 6.4405 5.6899 10.4213 6.4027 1.7805 1.8685 8.9257 9.2405 1.4017 4.2434 3.9624 5.0939 10.2165 1.4931 1.5340 1.4956 4.5859 11.2632 7.6485 1.0855 1.0949 1.0958 1.0414 1.0413 1.1008 1.1012 0.0023 0.0063 0.0209 0.0452 0.0305 0.1094 0.0193 0.0228 0.1794 0.0615 0.2309 0.2223 0.2246 0.1356 0.1442 0.1797 0.4627 0.5628 0.7041 1.0414 1.0836 1.5274 0.4749 0.4550 1.0928 1.0599 1.2549 2.5122 1.9829 0.6513 0.6903 3.4417 3.5758 0.6878 2.0888 1.9646 2.5842 5.5092 1.0106 1.0491 1.1063 4.4714 14.2907 10.3276 1.5036 1.5196 6.5604 6.9693 6.9953 8.1204 8.1571 3.4703 2.8645 5.7855 0.1837 7.0460 0.0702 5.8376 29.6306 1.7412 19.2862 1.9188 5.2853 7.4859 3.3586 4.9688 12.8131 0.4320 3.6573 4.1869 16.1800 165.4301 59.0000 195.6458 30.5811 46.7911 53.3636 11.3751 3.6436 9.3611 153.7224 192.1611 94.4630 31.9488 25.4001 44.7860 45.5715 107.4656 65.2977 35.7690 31.3930 23.7317 2.8092 74.8098 24.2587 28.7901 28.3062 27.4042 41.5891 41.0112 30.4614 32.6215 17 16 16 16 8 8 8 8 7 7 6 6 6 6 1 1 1 1 1 0.00 0.00 -0.09 0.00 0.01 0.07 0.00 0.02 0.00 0.00 0.00 -0.09 -0.01 0.07 0.03 -0.01 0.01 0.16 -0.05 0.27 0.25 -0.02 0.04 -0.33 0.01 -0.10 0.05 0.09 -0.36 0.17 0.00 0.01 0.00 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.03 0.02 -0.15 0.10 0.01 -0.09 0.04 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