Gaussian 09 GINC-KIMIK2031 CBGUSER 000019128 EM64L-G09RevD.01 24-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 151.54829999999998 0 1 AuxInfo=1/0/N:7,8,6,1,4,5,3,2/E:(5,6)/CRV:5.1,6.1/rA:15ClSOO1O1CCCHHHHHHH/rB:;s2;s2;s2;s3;s2;s1s6;s6;s6;s7;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6216.inp" -scrdir="/scratch/" chk=000019128.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000019128 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 32 16 16 16 12 12 12 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 2 2 2 3 6 6 6 7 7 7 8 8 8 3 4 5 7 6 8 9 10 11 12 13 14 15 1.782 1.6337 1.4488 1.4489 1.7747 1.4193 1.5176 1.0953 1.0959 1.092 1.0915 1.0916 1.0933 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 2 3 3 3 8 8 9 2 2 2 11 11 12 1 1 1 6 6 14 2 2 2 2 2 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 4 5 7 5 7 7 6 8 9 10 9 10 10 11 12 13 12 13 13 6 14 15 14 15 15 109.3914 109.3998 96.7457 122.0166 108.1554 108.154 118.7316 109.7218 109.1123 109.5172 109.4852 110.5848 108.3896 108.122 108.8993 108.9113 109.9966 109.9983 110.8535 110.8137 108.0628 106.7329 111.0919 110.8065 109.1924 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 7 3 3 3 4 4 4 5 5 5 2 2 2 3 3 3 9 9 9 10 10 10 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 6 6 6 6 6 6 6 6 6 3 3 3 7 7 7 7 7 7 7 7 7 6 6 6 8 8 8 8 8 8 8 8 8 6 6 6 11 12 13 11 12 13 11 12 13 8 9 10 1 14 15 1 14 15 1 14 15 68.0178 -68.023 179.997 -179.9743 -60.4783 60.5208 -66.9801 52.5159 173.5151 67.0227 -173.4813 -52.4822 179.9987 60.0489 -58.4448 60.93 -178.9279 -57.361 -179.3478 -59.2057 62.3613 -59.9839 60.1582 -178.2748 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 73 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 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= 2485 NPrTT= 11815 LenC2= 2320 LenP2D= 7728. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 6.02D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00213 0.00404 0.00688 0.01244 0.05126 0.05546 0.05588 0.06018 0.06194 0.06602 0.07493 0.08929 0.10619 0.11546 0.11883 0.13753 0.14979 0.15972 0.16128 0.16291 0.16617 0.17029 0.18857 0.21937 0.22689 0.25863 0.28067 0.30506 0.33797 0.34061 0.34460 0.34474 0.34631 0.34690 0.35631 0.36196 0.40503 0.51293 0.94710 RFO step: Lambda=-1.98400164D-07. 1 2 3 0.00197667 0.00000350 0.00000000 0.00000334 0.00000012 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 3.57815 3.60399 3.06717 3.04482 3.58531 2.77643 2.87907 2.09547 2.09781 2.07666 2.07575 2.07498 2.08146 2.07749 1.87985 1.86901 1.70040 2.11695 1.92864 1.92074 1.98277 1.92419 1.86984 1.92777 1.90441 1.94194 1.89385 1.85406 1.83883 1.84002 1.98274 1.96882 1.96445 1.94698 1.83962 1.83795 1.93974 1.95668 1.93705 0.03487 -2.26818 2.03075 3.11824 -1.05618 1.02489 -1.20845 0.90032 2.98139 1.17598 -2.99844 -0.91737 -2.10746 2.10546 0.04589 1.24374 -2.99189 -0.81275 -2.99045 -0.94290 1.23624 -0.90134 1.14621 -2.95783 -0.00004 0.00009 0.00008 -0.00012 0.00001 0.00013 0.00001 -0.00005 -0.00003 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00008 -0.00007 -0.00002 0.00005 -0.00004 0.00003 -0.00008 0.00003 0.00003 0.00000 0.00002 0.00000 0.00002 0.00003 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00003 0.00002 0.00003 0.00003 0.00004 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00003 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00027 -0.00032 -0.00013 -0.00024 0.00037 0.00010 0.00021 -0.00001 -0.00002 0.00002 0.00003 0.00001 0.00000 0.00004 -0.00038 0.00043 -0.00011 -0.00015 0.00025 -0.00004 -0.00024 -0.00048 0.00004 -0.00008 0.00021 -0.00001 0.00034 -0.00009 -0.00019 -0.00009 0.00006 -0.00002 0.00026 -0.00031 0.00003 -0.00002 0.00024 -0.00011 0.00016 0.00086 0.00102 0.00098 0.00268 0.00261 0.00278 0.00229 0.00222 0.00239 0.00227 0.00220 0.00237 -0.00139 -0.00140 -0.00179 0.00001 0.00000 0.00031 -0.00009 -0.00010 0.00021 0.00045 0.00044 0.00076 -0.00006 0.00070 0.00009 -0.00013 -0.00016 0.00032 0.00000 -0.00011 -0.00006 0.00000 -0.00002 0.00000 0.00000 -0.00004 0.00016 0.00043 -0.00013 -0.00009 -0.00002 -0.00032 0.00031 -0.00041 0.00024 0.00020 -0.00007 0.00004 0.00002 0.00006 0.00033 -0.00001 -0.00016 -0.00009 -0.00007 0.00006 -0.00012 -0.00003 0.00000 0.00007 0.00000 -0.00068 -0.00098 -0.00071 0.00215 0.00217 0.00224 0.00227 0.00229 0.00235 0.00183 0.00185 0.00191 -0.00020 -0.00004 -0.00030 0.00004 -0.00007 -0.00002 0.00005 -0.00006 -0.00001 0.00005 -0.00006 -0.00001 0.00021 0.00038 -0.00004 -0.00038 0.00021 0.00042 0.00021 -0.00012 -0.00008 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00021 0.00086 -0.00024 -0.00025 0.00024 -0.00036 0.00006 -0.00089 0.00028 0.00012 0.00014 0.00002 0.00035 -0.00003 0.00015 -0.00010 -0.00009 -0.00011 0.00019 -0.00025 -0.00009 -0.00005 0.00024 -0.00003 0.00015 0.00018 0.00003 0.00028 0.00483 0.00478 0.00502 0.00455 0.00451 0.00475 0.00409 0.00404 0.00429 -0.00160 -0.00144 -0.00209 0.00005 -0.00007 0.00030 -0.00005 -0.00016 0.00020 0.00050 0.00038 0.00075 3.57836 3.60437 3.06712 3.04444 3.58552 2.77685 2.87928 2.09534 2.09773 2.07668 2.07576 2.07498 2.08146 2.07749 1.87964 1.86987 1.70016 2.11670 1.92888 1.92038 1.98283 1.92331 1.87012 1.92789 1.90455 1.94197 1.89421 1.85403 1.83898 1.83992 1.98265 1.96871 1.96465 1.94673 1.83953 1.83790 1.93999 1.95664 1.93720 0.03505 -2.26815 2.03103 3.12307 -1.05140 1.02991 -1.20389 0.90483 2.98614 1.18007 -2.99440 -0.91309 -2.10906 2.10402 0.04380 1.24379 -2.99196 -0.81245 -2.99050 -0.94306 1.23644 -0.90084 1.14659 -2.95709 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000126 0.000037 0.008288 0.001977 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.494693e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 2 2 2 3 6 6 6 7 7 7 8 8 8 3 4 5 7 6 8 9 10 11 12 13 14 15 1.8935 1.9072 1.6231 1.6112 1.8973 1.4692 1.5235 1.1089 1.1101 1.0989 1.0984 1.098 1.1015 1.0994 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 3 4 4 5 2 3 3 3 8 8 9 2 2 2 11 11 12 1 1 1 6 6 14 2 2 2 2 2 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 4 5 7 5 7 7 6 8 9 10 9 10 10 11 12 13 12 13 13 6 14 15 14 15 15 107.7075 107.0862 97.426 121.2921 110.5029 110.0503 113.6043 110.2482 107.1341 110.4532 109.1145 111.2651 108.5097 106.2298 105.3571 105.4253 113.6027 112.8053 112.5549 111.5538 105.4027 105.3065 111.139 112.1093 110.9849 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 5 7 3 3 3 4 4 4 5 5 5 2 2 2 3 3 3 9 9 9 10 10 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 6 6 6 6 6 6 6 6 3 3 3 7 7 7 7 7 7 7 7 7 6 6 6 8 8 8 8 8 8 8 8 6 6 6 11 12 13 11 12 13 11 12 13 8 9 10 1 14 15 1 14 15 1 14 1.9979 -129.9574 116.3536 178.6618 -60.5146 58.7218 -69.2389 51.5847 170.8211 67.3784 -171.798 -52.5616 -120.7487 120.6338 2.6293 71.2611 -171.4228 -46.5672 -171.3402 -54.024 70.8315 -51.6431 65.673 -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 0 151.54829999999998 AuxInfo=1/0/N:7,8,6,1,4,5,3,2/E:(5,6)/CRV:5.1,6.1/rA:15ClSOO1O1CCCHHHHHHH/rB:;s2;s2;s2;s3;s2;s1s6;s6;s6;s7;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;; 0.000000 4.553843 0.000000 3.051658 1.633690 0.000000 4.815125 1.448760 2.517839 0.000000 5.528808 1.448877 2.518062 2.534534 0.000000 2.720400 2.629204 1.419330 3.156955 3.157224 0.000000 5.105625 1.774742 2.549469 2.617432 2.617498 3.926203 0.000000 1.782049 3.945460 2.402327 4.506157 4.506403 1.517559 4.884282 0.000000 3.689429 2.865898 2.057258 3.562847 2.854803 1.095338 4.310793 2.147482 0.000000 2.923896 2.859945 2.062697 2.849774 3.547471 1.095871 4.313329 2.161795 1.777094 0.000000 6.143773 2.355349 3.520727 2.904857 2.905237 4.827808 1.091965 5.903857 5.110571 5.109682 0.000000 4.688813 2.365613 2.725941 2.808258 3.527334 4.090938 1.091545 4.857092 4.715742 4.370046 1.788590 0.000000 5.217874 2.365831 2.726544 3.527453 2.808279 4.091533 1.091623 4.857782 4.361075 4.718739 1.788672 1.797622 0.000000 2.362036 4.780147 3.356010 5.215071 5.206043 2.166207 5.890792 1.093308 2.492014 2.514864 6.876197 5.894004 5.888854 0.000000 2.344114 4.220526 2.654368 5.063568 4.612692 2.163102 4.908361 1.093919 2.508381 3.073435 5.955501 4.959975 4.638131 1.782785 0.000000 3.0543327 0.7078237 0.6670680 -9.98409 -9.96906 -9.94365 -9.17870 -7.95550 -7.00451 -6.99045 -6.99010 -5.97481 -5.97370 -5.97031 -1.12703 -1.00133 -0.98815 -0.81180 -0.76081 -0.70013 -0.61617 -0.55818 -0.52505 -0.47732 -0.46832 -0.44194 -0.43238 -0.41175 -0.40671 -0.39959 -0.37543 -0.36038 -0.29952 -0.29719 -0.28082 -0.27946 -0.26473 -0.26173 -0.25728 -0.03503 -0.00361 0.01211 0.02209 0.07552 0.08512 0.09715 0.10559 0.11182 0.14433 0.15152 0.16022 0.16621 0.19162 0.22244 0.23155 0.23311 0.25189 0.25920 0.28517 0.30192 0.32453 0.38790 0.46051 0.51420 0.54131 0.56951 0.59638 0.59927 0.60573 0.66698 0.68248 0.69604 0.71579 0.74778 0.78024 0.78269 0.81697 0.82530 0.85332 0.90868 0.92483 1.01526 1.03636 1.04264 1.06268 1.07625 1.09250 1.10682 1.20624 1.45852 1.51058 1.67617 5.02107 5.09178 5.09918 5.89144 5.89931 5.91214 7.19940 8.65509 22.44955 22.52406 22.56909 41.45327 41.48523 41.52179 191.43566 217.53420 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 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 -100.69822 -88.35412 -18.81728 -18.77061 -18.76989 -9.98409 -9.96906 -9.94365 -9.17870 -7.95550 -7.00451 -6.99045 -6.99010 -5.97481 -5.97370 -5.97031 -1.12703 -1.00133 -0.98815 -0.81180 -0.76081 -0.70013 -0.61617 -0.55818 -0.52505 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74382 1.22406 0.97362 1.01239 1.08294 0.91946 1.80128 1.78553 1.80176 0.22752 0.22857 0.22759 0.90406 0.70665 0.90907 0.93223 0.57546 0.93737 0.74094 1.22754 0.97470 1.00703 1.18685 0.29815 1.79679 1.80104 1.80071 0.20929 0.20771 0.20756 0.70403 0.76340 0.75867 0.44439 0.35748 0.29485 1.13232 0.85937 0.93256 0.95106 0.98011 1.21301 1.26819 0.22583 0.41939 0.47037 1.13256 0.85902 0.96139 1.01381 1.20187 1.22018 0.97953 0.44736 0.45529 0.26914 1.13256 0.85903 0.96071 1.01310 1.15313 1.05909 1.19067 0.41738 0.32891 0.43077 1.17431 0.81428 0.74712 0.56748 0.81430 0.86238 0.95156 -0.00473 0.11680 0.14859 1.17410 0.81425 0.73493 0.75986 0.96581 0.88360 0.93626 0.19974 0.13209 0.16823 1.17430 0.81415 0.73030 0.76565 0.89875 0.79395 0.96536 0.14047 0.09458 0.23667 0.51558 0.24347 0.51387 0.23073 0.50164 0.21902 0.50131 0.21365 0.50191 0.21956 0.51042 0.21962 0.51087 0.21095 -1.0511 -0.1384 -2.3507 2.5787 -63.4933 -60.9411 -65.2067 -14.1001 -3.6628 3.7636 -0.2796 2.2726 -1.9930 -14.1001 -3.6628 3.7636 44.2748 13.1158 -12.8180 5.8059 5.7223 -10.2864 3.1996 8.2012 0.8265 7.8822 -1606.2066 -329.2175 -213.9467 -126.4028 9.6552 -55.2987 -2.4623 -1.9308 1.2854 -320.3403 -308.9794 -93.8376 10.6392 1.8195 -15.7729 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 151.54829999999998 AuxInfo=1/0/N:7,8,6,1,4,5,3,2/E:(5,6)/CRV:5.1,6.1/rA:15ClSOO1O1CCCHHHHHHH/rB:;s2;s2;s2;s3;s2;s1s6;s6;s6;s7;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;; 0.000000 4.023204 0.000000 3.298747 1.907150 0.000000 3.958174 1.623074 2.855626 0.000000 5.562663 1.611249 2.835320 2.819069 0.000000 2.833023 2.835454 1.469223 2.996221 3.957508 0.000000 3.775150 1.897266 2.858699 2.896747 2.879561 3.887412 0.000000 1.893474 3.907682 2.455438 4.044241 5.196477 1.523540 4.353216 0.000000 3.809909 3.551831 2.085224 3.743265 4.340688 1.108873 4.817421 2.158054 0.000000 2.963809 2.715310 2.128580 2.268164 3.956532 1.110114 3.937495 2.186400 1.800982 0.000000 4.610067 2.443910 3.832282 3.158518 3.126612 4.812916 1.098922 5.348701 5.734906 4.689200 0.000000 2.826365 2.431058 2.941782 3.005194 3.754645 3.637383 1.098442 3.765758 4.684342 3.663977 1.838704 0.000000 4.227652 2.431771 2.924285 3.770173 2.996760 4.184281 1.098031 4.584301 4.998761 4.494294 1.829945 1.826885 0.000000 2.430297 4.802255 3.414277 4.669268 6.087195 2.178249 5.366302 1.101464 2.470753 2.578402 6.315548 4.723576 5.666305 0.000000 2.427520 4.335150 2.643653 4.813096 5.464411 2.188736 4.563385 1.099360 2.593508 3.107221 5.633026 4.039048 4.535961 1.813592 0.000000 2.3459586 0.8186613 0.7348528 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= 109 109 109 109 109 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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= 2485 NPrTT= 11815 LenC2= 2322 LenP2D= 7637. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 7.18D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 108 108 108 108 108 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -1201.05772494198 -1201.06389993945 -0.006174997468 -1201.35169983224 -0.287799892795 -1201.30781009156 0.043889740684 -1201.46829619416 -0.160486102604 -1201.48863449461 -0.020338300451 -1201.49051711453 -0.001882619922 -1201.49082419576 -0.000307081222 -1201.49085470896 -0.000030513206 -1201.49085596487 -0.000001255903 -1201.49085144881 0.000004516060 -1201.49085153049 -0.000000081686 -1201.49085144524 0.000000085255 -1201.49085156309 -0.000000117856 -1201.49085156898 -0.000000005891 -1201.49085156944 -0.000000000457 -1201.49085156951 -0.000000000066 -1201.49085156950 0.000000000010 -1201.49085157 18 1.199395870427e+03 -4.024301171704e+03 1.033502845897e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19626957. IVT= 56200 IEndB= 56200 NGot= 939524096 MDV= 920829332 LenX= 920829332 LenY= 920816791 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.13531801e-01 -5.44421805e-02 -9.24833200e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 17 16 8 8 8 6 6 6 1 1 1 1 1 1 1 -0.014631122 -0.034391306 0.010822191 -0.004412959 -0.084479555 -0.065902601 -0.069975136 -0.027176499 -0.040299785 0.016633947 -0.034210575 0.176326830 0.070019486 0.155346223 -0.061661259 -0.018115157 0.021809179 0.013630323 0.007609948 -0.031850903 -0.023673354 0.013132416 0.019915143 -0.012152300 -0.000068391 0.010121884 -0.002393396 -0.001850705 -0.000233778 0.008176512 0.004698626 0.001241825 0.002017465 -0.002440574 -0.003461913 0.000858710 -0.001112072 0.000328513 -0.004106421 -0.000536204 0.005055358 0.003037993 0.001047898 0.001986403 -0.004680908 0.176326830 0.044545183 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1201.57091478581 -1201.57093497483 -0.000020189015 -1201.57092414204 0.000010832788 -1201.57093529588 -0.000011153837 -1201.57093586605 -0.000000570174 -1201.57093586648 -0.000000000429 -1201.57093588273 -0.000000016248 -1201.57093588396 -0.000000001231 -1201.57093588398 -0.000000000023 -1201.57093588399 -0.000000000008 -1201.57093588 10 1.197709668888e+03 -3.981869707580e+03 1.013904271687e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19626957. IVT= 56200 IEndB= 56200 NGot= 939524096 MDV= 920829332 LenX= 920829332 LenY= 920816791 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= 6105 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 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 -100.703535 -88.320467 -18.810066 -18.796571 -18.793335 -9.976177 -9.975566 -9.967965 -9.182179 -7.911673 -7.007845 -6.994580 -6.994002 -5.931659 -5.929885 -5.928726 -1.007384 -0.930869 -0.909692 -0.784531 -0.738643 -0.684006 -0.609368 -0.565153 -0.494643 -0.454512 -0.450285 -0.437770 -0.434249 -0.407855 -0.407231 -0.397039 -0.360073 -0.336982 -0.282752 -0.276368 -0.271210 -0.269555 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2.349194 2.283436 2.228488 2.289409 2.338548 2.368587 3.347706 3.064691 2.417784 2.650737 2.912311 1.778088 1.311621 1.402092 1.261278 1.076681 1.164576 1.241051 1.468192 1.415043 1.450732 1.353619 1.409579 1.325074 1.456547 1.592736 1.442169 2.148629 2.612726 2.646820 2.919325 2.591489 2.647839 3.080254 2.624895 2.516762 2.811584 2.843256 3.041926 2.937986 2.854328 2.851458 2.681802 2.744515 2.868106 2.965938 3.034088 3.113361 3.152505 2.848398 2.745810 2.931234 2.653168 2.609396 2.966661 2.775906 4.750804 4.764184 5.097967 13.835682 13.872390 13.842322 16.524001 16.560357 16.515949 29.659192 34.755710 57.408188 57.395132 57.379847 105.858599 105.857315 105.847638 495.189665 561.701672 1.197709668888D+03 PT1532.300S 2017-04-24T20:59:33.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl S O O O C C C H H H H H H H 0.006612 1.218851 -0.452204 -0.540168 -0.545346 -0.192088 -0.768878 -0.614184 0.240959 0.255400 0.279340 0.285045 0.278530 0.269951 0.278179 0.00000 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0.05266 -0.03432 0.02558 0.15009 -0.05470 -0.06425 -0.13030 -0.06958 -0.01879 0.04840 0.00972 0.15396 0.06276 -0.22810 0.03310 -0.04131 0.04736 -0.14720 0.06309 0.04311 0.40572 -0.11161 0.20561 0.66407 0.87635 0.43410 -0.44443 -0.54893 0.00640 0.05336 -0.05544 -0.00450 0.01168 -0.00253 0.01188 0.01178 -0.00148 0.00422 0.03154 0.02653 0.00146 0.00508 -0.00103 -0.00148 -0.00123 0.00095 0.00613 -0.00001 0.00004 0.00000 -0.00012 0.00000 0.00109 0.00405 0.00013 -0.00014 0.00058 0.00050 -0.00040 0.00178 -0.00002 -0.00022 0.00017 -0.00196 -0.00226 0.00007 -0.01591 -0.00180 -0.00213 0.00989 -0.03182 -0.02115 0.01675 0.00014 -0.04273 -0.02722 0.04158 -0.08678 0.02051 -0.05700 0.10684 -0.04867 0.04635 0.02237 0.15019 -0.05207 -0.01611 -0.01807 0.03117 -0.00626 -0.11120 -0.02741 0.05741 0.37278 -0.86071 -0.52492 -0.79125 -0.29530 0.10468 -0.19587 1.66600 1.00238 0.18598 0.37136 -0.07299 0.32389 0.86778 0.38806 0.90487 0.21972 0.44964 -0.25014 0.27758 0.37939 0.01462 -0.06945 0.20211 0.16039 -0.25096 0.20826 -0.32738 0.13451 0.20344 0.05926 -0.17608 -0.03738 -0.75487 1.16997 -0.85862 -0.06676 -1.01860 0.29811 -0.50457 -1.00164 -1.91980 -1.12586 0.11333 0.20532 0.06694 0.01510 0.21683 0.02108 0.00911 0.01023 -0.14409 -0.09660 0.08317 -0.04889 0.00701 -0.14942 -0.01374 -0.11016 0.01208 -0.00204 0.00330 -0.00966 0.00280 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74383 1.22404 0.97389 1.01250 1.08153 0.92780 1.80197 1.78266 1.80277 0.22774 0.22925 0.22786 0.90867 0.66374 0.91775 0.97760 0.58540 0.98165 0.74109 1.22731 0.97799 1.00553 1.17207 0.52065 1.79626 1.79739 1.79617 0.20964 0.20924 0.20870 0.68131 0.70321 0.69389 0.43004 0.44136 0.32506 1.13270 0.85908 0.96669 0.95094 0.95804 1.28093 1.06699 0.28600 0.48902 0.40350 1.13289 0.85887 0.98319 1.02072 1.18105 1.22119 0.84978 0.47602 0.50593 0.29101 1.13290 0.85884 0.98605 1.01699 0.94562 1.11107 1.19424 0.34639 0.43067 0.47319 1.17439 0.81427 0.74771 0.59629 0.77444 0.93938 0.88279 0.02429 0.17467 0.12133 1.17432 0.81422 0.74157 0.79913 0.99067 0.78152 0.91457 0.21595 0.12159 0.17722 1.17448 0.81413 0.74032 0.75083 0.92698 0.68326 0.97504 0.14370 0.07301 0.24780 0.50819 0.25527 0.49923 0.22461 0.50046 0.21449 0.49581 0.20707 0.49949 0.21096 0.50709 0.23098 0.50772 0.21070 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl S O O O C C C H H H H H H H -0.070640 1.063102 -0.393882 -0.520664 -0.495967 -0.249567 -0.730765 -0.529544 0.236539 0.276157 0.285051 0.297125 0.289551 0.261925 0.281579 0.00000 -1.01566278e+00 -4.82586930e-01 -6.58272961e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5816 -1.2266 -1.6732 3.3119 -63.9682 -61.3957 -65.8444 -14.8895 -2.8607 4.7286 -0.2321 2.3404 -2.1083 -14.8895 -2.8607 4.7286 -47.8782 12.9001 0.0403 -5.1734 -2.8609 1.5982 -10.9586 3.6913 5.5709 5.4965 -1329.8406 -454.0702 -236.6506 -182.1250 24.2347 -111.4021 -6.0917 0.0309 -6.0842 -304.0145 -255.0284 -121.3798 7.4437 3.4502 -35.2453 0 -1201.5709359 4.477E-9 5.611E-5 -0.1725807,1.7400353,-1.5674547,-11.0699694,-2.1268754,3.5156224 C01[X(C3H7Cl1O3S1)] -1.0156628 -0.4825869 -0.658273 @ -0.000013006 0.000044979 -0.000018599 0.000163169 0.000105247 -0.000091559 -0.000022713 -0.000064015 -0.000103345 0.000002259 -0.000005954 0.000089568 -0.000055976 -0.000119837 0.000063300 -0.000062923 0.000106961 0.000154487 -0.000012652 0.000015742 0.000001233 0.000009764 0.000010786 -0.000040680 0.000011976 -0.000047213 0.000002540 -0.000013894 -0.000004617 -0.000026286 -0.000036161 -0.000023642 0.000002042 0.000002488 -0.000008285 -0.000027289 0.000022091 -0.000007202 0.000000813 -0.000002809 -0.000004284 -0.000006053 0.000008388 0.000001334 -0.000000173 151.54829999999998 AuxInfo=1/0/N:7,8,6,1,4,5,3,2/E:(5,6)/CRV:5.1,6.1/rA:15ClSOO1O1CCCHHHHHHH/rB:;s2;s2;s2;s3;s2;s1s6;s6;s6;s7;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000019128 EM64L-G09RevD.01 24-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C3H7ClO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 151.54829999999998 0 1 AuxInfo=1/0/N:7,8,6,1,4,5,3,2/E:(5,6)/CRV:5.1,6.1/rA:15ClSOO1O1CCCHHHHHHH/rB:;s2;s2;s2;s3;s2;s1s6;s6;s6;s7;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27944.inp" -scrdir="/scratch/" chk=000019128-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 000019128 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 32 16 16 16 12 12 12 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 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 (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| 0.000259 0.000078 0.042578 0.014996 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.716188e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 568.6848583466 110 244 110 41 41 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 151.54829999999998 AuxInfo=1/0/N:7,8,6,1,4,5,3,2/E:(5,6)/CRV:5.1,6.1/rA:15ClSOO1O1CCCHHHHHHH/rB:;s2;s2;s2;s3;s2;s1s6;s6;s6;s7;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;; 0.000000 4.023203 0.000000 3.298746 1.907150 0.000000 3.958174 1.623073 2.855625 0.000000 5.562662 1.611249 2.835320 2.819068 0.000000 2.833023 2.835454 1.469223 2.996220 3.957508 0.000000 3.775151 1.897267 2.858699 2.896747 2.879562 3.887413 0.000000 1.893474 3.907682 2.455438 4.044241 5.196478 1.523541 4.353216 0.000000 3.809909 3.551830 2.085224 3.743265 4.340688 1.108873 4.817422 2.158054 0.000000 2.963809 2.715310 2.128580 2.268165 3.956532 1.110114 3.937495 2.186401 1.800982 0.000000 4.610067 2.443911 3.832282 3.158518 3.126613 4.812916 1.098922 5.348701 5.734906 4.689201 0.000000 2.826365 2.431058 2.941782 3.005194 3.754645 3.637383 1.098443 3.765758 4.684342 3.663977 1.838705 0.000000 4.227651 2.431771 2.924284 3.770173 2.996760 4.184280 1.098031 4.584301 4.998760 4.494294 1.829945 1.826885 0.000000 2.430296 4.802255 3.414277 4.669268 6.087194 2.178249 5.366301 1.101463 2.470753 2.578402 6.315547 4.723575 5.666304 0.000000 2.427520 4.335150 2.643653 4.813096 5.464411 2.188736 4.563386 1.099360 2.593508 3.107221 5.633026 4.039047 4.535961 1.813593 0.000000 C3H7ClO3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 151.54829999999998 AuxInfo=1/0/N:7,8,6,1,4,5,3,2/E:(5,6)/CRV:5.1,6.1/rA:15ClSOO1O1CCCHHHHHHH/rB:;s2;s2;s2;s3;s2;s1s6;s6;s6;s7;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;; 2.3459589 0.8186614 0.7348529 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= 2485 NPrTT= 11815 LenC2= 2322 LenP2D= 7637. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 7.18D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 108 108 108 108 108 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -1201.09273156155 -1200.85671929446 0.236012267094 -1200.85837832368 -0.001659029218 -1200.78972782004 0.068650503634 -1201.46754774074 -0.677819920699 -1201.37010955579 0.097438184948 -1201.55662594882 -0.186516393030 -1201.56774689975 -0.011120950925 -1201.57060074551 -0.002853845760 -1201.57085290077 -0.000252155265 -1201.57086061743 -0.000007716655 -1201.57083096381 0.000029653614 -1201.57083087651 0.000000087301 -1201.57083071556 0.000000160951 -1201.57083115321 -0.000000437654 -1201.57083118730 -0.000000034089 -1201.57083119137 -0.000000004067 -1201.57083119272 -0.000000001353 -1201.57083119275 -0.000000000030 -1201.57083119278 -0.000000000021 -1201.57083119 20 1.197710108863e+03 -3.981870669701e+03 1.013904871299e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=19627137. IVT= 56380 IEndB= 56380 NGot= 402653184 MDV= 383958240 LenX= 383958240 LenY= 383945699 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= 6105 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 402652920 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=19611577. 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 5.89D-15 2.08D-09 XBig12= 2.03D+02 6.63D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 5.89D-15 2.08D-09 XBig12= 2.38D+02 3.64D+00. 45 vectors produced by pass 2 Test12= 5.89D-15 2.08D-09 XBig12= 9.62D-01 1.43D-01. 45 vectors produced by pass 3 Test12= 5.89D-15 2.08D-09 XBig12= 4.73D-04 3.71D-03. 32 vectors produced by pass 4 Test12= 5.89D-15 2.08D-09 XBig12= 8.25D-08 6.52D-05. 5 vectors produced by pass 5 Test12= 5.89D-15 2.08D-09 XBig12= 8.49D-12 3.37D-07. 2 vectors produced by pass 6 Test12= 5.89D-15 2.08D-09 XBig12= 1.03D-15 4.00D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 219 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 77.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 89.546 -5.061 80.589 2.862 0.854 62.532 187.127 -0.483 150.419 15.137 21.280 163.970 (Enter /mnt/data/applications/G09/g09/l716.exe) PT261.399S 2017-04-24T21:00:54.000+02:00 -100.70349 -88.32046 -18.81005 -18.79657 -18.79334 -9.97618 -9.97556 -9.96796 -9.18214 -7.91167 -7.00781 -6.99454 -6.99397 -5.93166 -5.92988 -5.92873 -1.00738 -0.93087 -0.90969 -0.78452 -0.73864 -0.68400 -0.60937 -0.56515 -0.49464 -0.45451 -0.45028 -0.43777 -0.43425 -0.40785 -0.40723 -0.39704 -0.36006 -0.33698 -0.28275 -0.27635 -0.27121 -0.26953 -0.26604 -0.26277 -0.25130 -0.13403 -0.07377 -0.04573 -0.02270 0.00577 0.06217 0.08676 0.09840 0.10483 0.13122 0.13507 0.15324 0.16641 0.17549 0.21587 0.21803 0.22821 0.24657 0.26451 0.29542 0.31194 0.32377 0.37351 0.43867 0.47990 0.53137 0.56405 0.58718 0.60884 0.62551 0.66032 0.67670 0.70143 0.72376 0.73445 0.74157 0.76866 0.78735 0.84028 0.86775 0.90113 0.93110 0.95492 1.00425 1.03824 1.04692 1.07420 1.10255 1.14664 1.19946 1.33198 1.39205 1.62497 5.01553 5.04171 5.05719 5.88892 5.90655 5.93426 7.20412 8.63886 22.42539 22.49044 22.56771 41.36649 41.38581 41.46548 191.41888 217.50999 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl S O O O C C C H H H H H H H -0.070679 1.063238 -0.394009 -0.520727 -0.495989 -0.249427 -0.730649 -0.529570 0.236549 0.276127 0.285028 0.297063 0.289520 0.261928 0.281596 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 Cl S O O O C C C -0.070679 1.063238 -0.394009 -0.520727 -0.495989 0.263249 0.140963 0.013954 0.00000 1.08324875e+00 3.15875914e-01 -6.51499768e-01 8.95457894e+01 -5.06101569e+00 8.05888535e+01 2.86227822e+00 8.53541263e-01 6.25316685e+01 -18.4689 -12.9289 -6.5752 -0.0020 0.0007 0.0016 43.3469 69.2271 106.4957 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 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 43.1914 69.1546 106.4137 161.6729 176.1850 185.2065 230.0145 255.2918 278.4273 341.4439 392.6664 402.8284 503.6702 583.4602 604.4177 823.0423 833.9959 922.5771 925.0297 972.6261 997.3987 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