Gaussian 09 GINC-KIMIK2101 CBGUSER 000152398 EM64L-G09RevD.01 2-Sep-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 128.1506 0 1 AuxInfo=1/0/N:9,8,6,7,4,5,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:17SC3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1s2;s2;s3;s4;s5s6;s2;s8;s4;s5;s6;s7;s8;s1;s9;s9;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24756.inp" -scrdir="/scratch/" chk=000152398.chk nprocshared=8 mem=21GB #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 000152398 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 32 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 2 3 4 4 5 5 6 6 7 8 8 9 9 3 15 3 4 8 5 6 10 7 11 7 12 13 9 14 16 17 1.7916 1.3414 1.395 1.3949 1.4591 1.3949 1.395 1.0875 1.3948 1.0873 1.3947 1.086 1.0861 1.3462 1.0874 1.0846 1.0846 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 2 2 2 6 3 3 7 4 4 7 5 5 6 2 2 9 8 8 16 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 15 4 8 8 2 5 5 6 10 10 7 11 11 7 12 12 6 13 13 9 14 14 16 17 17 97.289 120.0031 122.5837 117.4131 122.3824 117.6316 119.986 119.9989 121.1001 118.901 120.007 121.4995 118.4934 119.9991 120.0127 119.9881 120.0059 120.0137 119.9805 126.1824 115.1792 118.6384 120.3388 121.4769 118.1844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 4 4 8 8 3 3 8 8 3 3 4 4 1 1 2 2 2 2 10 10 3 3 11 11 4 4 12 12 2 2 14 14 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 3 3 3 3 3 3 4 4 4 4 8 8 8 8 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 2 5 1 5 1 5 6 10 6 10 9 14 9 14 7 11 7 11 7 12 7 12 6 13 6 13 5 13 5 13 16 17 16 17 159.4053 -20.5935 179.9959 -0.0053 0.0039 -179.9973 -0.0003 -179.932 179.9921 0.0604 -91.0805 88.9849 88.9273 -91.0073 -179.9918 -0.1292 0.0094 179.8719 0.0019 -179.9802 179.935 -0.0471 -0.0078 179.9569 -179.8745 0.0903 0.0022 -179.9626 179.9843 0.0196 -179.9796 0.0464 -0.047 179.979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 86 102 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 17 17 17 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= 2775 NPrTT= 13742 LenC2= 2672 LenP2D= 9543. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 7.71D-04 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00366 0.00463 0.01873 0.02067 0.02094 0.02128 0.02153 0.02158 0.02159 0.02168 0.02213 0.02469 0.02780 0.02882 0.15183 0.15548 0.15999 0.16006 0.16019 0.16102 0.16213 0.17222 0.21065 0.21983 0.22776 0.23724 0.24813 0.26101 0.26291 0.29994 0.35128 0.35163 0.35271 0.35283 0.35351 0.35442 0.35525 0.37945 0.42231 0.43344 0.45288 0.46500 0.49418 0.52352 0.56587 RFO step: Lambda=-2.64417134D-07. 1 2 3 0.00159816 0.00000265 0.00000000 0.00000200 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 3.48948 2.61552 2.69992 2.69291 2.79542 2.67393 2.65938 2.07010 2.66528 2.07162 2.67464 2.06948 2.06989 2.57314 2.07854 2.06894 2.07187 1.67038 2.05142 2.11101 2.12059 2.07258 2.10159 2.10835 2.12674 2.06709 2.08892 2.10058 2.09738 2.08522 2.08807 2.09669 2.09833 2.09115 2.08856 2.10348 2.20611 2.01849 2.05859 2.10993 2.13974 2.03330 -2.90701 0.27339 -3.11197 -0.00935 0.04904 -3.13152 0.00782 -3.10201 3.12988 0.02005 -2.77739 0.36197 0.38440 -2.75943 3.11172 -0.02463 0.00974 -3.12661 -0.00652 -3.13314 3.10292 -0.02370 -0.00817 3.13284 3.12822 -0.01395 0.00652 -3.13449 3.13312 -0.00789 -3.12006 0.04454 0.02381 -3.09477 -0.00008 -0.00004 0.00017 -0.00007 0.00006 -0.00007 0.00009 -0.00002 0.00010 0.00000 -0.00014 0.00000 0.00000 0.00003 -0.00004 0.00000 -0.00001 0.00015 0.00000 0.00006 -0.00006 0.00005 0.00001 -0.00006 0.00002 0.00003 -0.00005 0.00004 0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00004 0.00004 0.00000 0.00003 -0.00001 -0.00003 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 -0.00001 -0.00019 0.00005 0.00012 -0.00018 -0.00002 -0.00008 0.00003 0.00000 0.00000 0.00000 -0.00006 -0.00001 0.00000 -0.00001 -0.00003 0.00002 0.00000 -0.00014 0.00004 -0.00008 0.00004 -0.00013 0.00016 -0.00003 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00004 -0.00001 0.00004 -0.00002 0.00004 -0.00002 -0.00002 -0.00003 0.00011 -0.00008 -0.00003 0.00012 -0.00010 -0.00086 -0.00071 0.00017 0.00003 0.00007 -0.00007 -0.00020 -0.00030 -0.00010 -0.00020 -0.00125 -0.00120 -0.00136 -0.00130 0.00004 -0.00005 0.00020 0.00010 0.00014 0.00015 0.00025 0.00026 -0.00025 -0.00016 -0.00016 -0.00007 0.00009 -0.00001 0.00008 -0.00002 -0.00023 -0.00021 -0.00029 -0.00027 -0.00038 -0.00018 0.00028 -0.00011 0.00014 -0.00010 0.00016 -0.00006 0.00019 0.00002 -0.00026 0.00000 -0.00001 0.00006 -0.00008 0.00000 -0.00005 0.00097 0.00002 0.00004 -0.00006 0.00010 0.00014 -0.00022 0.00011 0.00026 -0.00036 0.00017 0.00003 -0.00020 -0.00009 0.00004 0.00006 0.00001 -0.00001 0.00000 0.00004 0.00020 -0.00024 0.00015 0.00005 -0.00018 -0.00304 -0.00355 -0.00055 -0.00002 -0.00039 0.00014 0.00033 0.00001 0.00017 -0.00015 -0.00160 -0.00139 -0.00144 -0.00122 0.00011 0.00050 -0.00043 -0.00003 -0.00018 -0.00024 0.00015 0.00009 0.00058 0.00018 0.00019 -0.00021 -0.00028 0.00012 -0.00022 0.00018 0.00087 -0.00018 0.00065 -0.00040 -0.00057 -0.00013 0.00040 -0.00028 0.00012 -0.00018 0.00019 -0.00006 0.00018 0.00002 -0.00032 -0.00001 -0.00001 0.00005 -0.00011 0.00001 -0.00005 0.00083 0.00006 -0.00004 -0.00002 -0.00003 0.00029 -0.00025 0.00010 0.00025 -0.00035 0.00015 0.00002 -0.00017 -0.00010 0.00007 0.00003 0.00005 -0.00002 -0.00002 0.00001 0.00031 -0.00032 0.00012 0.00018 -0.00028 -0.00390 -0.00426 -0.00038 0.00000 -0.00032 0.00006 0.00013 -0.00029 0.00007 -0.00035 -0.00285 -0.00258 -0.00279 -0.00252 0.00015 0.00045 -0.00023 0.00007 -0.00003 -0.00009 0.00040 0.00035 0.00032 0.00002 0.00003 -0.00027 -0.00020 0.00011 -0.00014 0.00016 0.00064 -0.00039 0.00036 -0.00067 3.48892 2.61539 2.70032 2.69263 2.79554 2.67375 2.65957 2.07003 2.66546 2.07164 2.67432 2.06946 2.06988 2.57318 2.07843 2.06896 2.07182 1.67120 2.05148 2.11096 2.12057 2.07255 2.10189 2.10810 2.12684 2.06734 2.08858 2.10073 2.09739 2.08505 2.08797 2.09676 2.09836 2.09120 2.08853 2.10345 2.20612 2.01880 2.05827 2.11005 2.13992 2.03302 -2.91091 0.26913 -3.11235 -0.00934 0.04872 -3.13146 0.00795 -3.10230 3.12995 0.01970 -2.78024 0.35939 0.38160 -2.76195 3.11187 -0.02418 0.00951 -3.12654 -0.00655 -3.13322 3.10332 -0.02335 -0.00785 3.13287 3.12825 -0.01422 0.00632 -3.13438 3.13298 -0.00773 -3.11942 0.04415 0.02417 -3.09544 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000167 0.000043 0.006086 0.001598 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.659834e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 2 2 2 3 4 4 5 5 6 6 7 8 8 9 9 3 15 3 4 8 5 6 10 7 11 7 12 13 9 14 16 17 1.8466 1.3841 1.4287 1.425 1.4793 1.415 1.4073 1.0954 1.4104 1.0963 1.4154 1.0951 1.0953 1.3616 1.0999 1.0948 1.0964 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 1 1 2 2 2 6 3 3 7 4 4 7 5 5 6 2 2 9 8 8 16 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 15 4 8 8 2 5 5 6 10 10 7 11 11 7 12 12 6 13 13 9 14 14 16 17 17 95.7056 117.5379 120.9518 121.5007 118.7502 120.4124 120.7994 121.8531 118.4355 119.6865 120.3544 120.1709 119.474 119.6378 120.1313 120.2253 119.8141 119.6655 120.5204 126.4008 115.6507 117.9484 120.8903 122.5982 116.4992 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 4 4 8 8 3 3 8 8 3 3 4 4 1 1 2 2 2 2 10 10 3 3 11 11 4 4 12 12 2 2 14 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 3 3 3 3 3 3 4 4 4 4 8 8 8 8 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 2 5 1 5 1 5 6 10 6 10 9 14 9 14 7 11 7 11 7 12 7 12 6 13 6 13 5 13 5 13 16 17 16 -166.5597 15.6641 -178.303 -0.5356 2.8096 -179.4231 0.4481 -177.7322 179.329 1.1488 -159.1327 20.7393 22.0242 -158.1038 178.2885 -1.4115 0.5582 -179.1417 -0.3736 -179.5157 177.7844 -1.3577 -0.4681 179.4988 179.2339 -0.7992 0.3735 -179.5931 179.5148 -0.4518 -178.7665 2.5521 1.3642 -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 0 128.1506 AuxInfo=1/0/N:9,8,6,7,4,5,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:17SC3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1s2;s2;s3;s4;s5s6;s2;s8;s4;s5;s6;s7;s8;s1;s9;s9;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.798781 0.000000 1.791642 1.395008 0.000000 4.088881 1.394891 2.416162 0.000000 2.733878 2.416004 1.394950 2.789699 0.000000 4.580623 2.416077 2.789923 1.394970 2.415870 0.000000 4.044693 2.789721 2.416105 2.415910 1.394829 1.394695 0.000000 3.153125 1.459147 2.503506 2.439057 3.771639 3.729275 4.247890 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74100 1.22742 0.97679 1.00862 1.07234 0.89773 1.80015 1.79062 1.80731 0.21027 0.21195 0.20977 0.72917 0.60497 0.81269 0.66545 0.34191 0.87933 1.17428 0.81391 0.75893 0.36945 0.92643 0.91436 0.79872 -0.08801 -0.26504 0.17951 1.17435 0.81386 0.73931 0.69396 0.91371 0.87970 0.81815 0.09602 -0.02540 0.27896 1.17437 0.81401 0.75534 0.52275 0.92326 0.93815 0.76711 0.05175 0.18210 0.23984 1.17434 0.81406 0.75303 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AuxInfo=1/0/N:9,8,6,7,4,5,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:17SC3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1s2;s2;s3;s4;s5s6;s2;s8;s4;s5;s6;s7;s8;s1;s9;s9;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.826479 0.000000 1.846555 1.428734 0.000000 4.142718 1.425027 2.440204 0.000000 2.838538 2.472601 1.414985 2.812531 0.000000 4.675255 2.475449 2.829187 1.407286 2.444889 0.000000 4.155794 2.859331 2.451217 2.440013 1.410404 1.415360 0.000000 3.098392 1.479271 2.530518 2.534136 3.829115 3.831739 4.338522 0.000000 4.386398 2.536325 3.787524 3.066097 4.989237 4.464224 5.265185 1.361645 0.000000 4.998147 2.171947 3.430621 1.095448 3.907606 2.169663 3.432172 2.735945 2.769026 0.000000 2.971648 3.465081 2.182464 3.908740 1.096255 3.435651 2.170836 4.710944 5.936717 5.003846 0.000000 5.770356 3.463243 3.924251 2.174166 3.438933 1.095119 2.182444 4.707157 5.134012 2.499648 4.341548 0.000000 5.010546 3.954637 3.440482 3.436647 2.172149 2.185780 1.095339 5.433802 6.342749 4.342422 2.491953 2.522920 0.000000 2.619391 2.192426 2.729363 3.461939 4.129618 4.646620 4.912550 1.099918 2.113709 3.775727 4.833970 5.597085 5.987306 0.000000 1.384072 3.735995 2.415284 4.844237 2.727982 5.014587 4.131988 4.329387 5.659735 5.827380 2.348963 6.076622 4.746469 3.910880 0.000000 4.925932 3.519372 4.655847 4.146651 5.941951 5.548833 6.316736 2.140905 1.094838 3.799165 6.833365 6.210730 7.402170 2.439553 6.261835 0.000000 5.126991 2.843109 4.210215 2.863590 5.212106 4.197653 5.211956 2.159796 1.096388 2.268152 6.233254 4.674974 6.232775 3.111330 6.326634 1.863306 0.000000 1.5739696 1.4418191 0.7561277 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= 113 113 113 113 113 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 2775 NPrTT= 13742 LenC2= 2661 LenP2D= 9437. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 7.97D-04 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 112 112 112 112 112 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -706.987592829415 -707.039439122102 -0.051846292686 -707.142885214602 -0.103446092500 -707.142012624111 0.000872590490 -707.151129384506 -0.009116760395 -707.152843878656 -0.001714494150 -707.152845286669 -0.000001408013 -707.152857122834 -0.000011836165 -707.152878837019 -0.000021714185 -707.152878631284 0.000000205735 -707.152878994982 -0.000000363698 -707.152879051474 -0.000000056492 -707.152879072676 -0.000000021202 -707.152879073005 -0.000000000329 -707.152879073062 -0.000000000057 -707.152879073070 -0.000000000008 -707.152879073 16 7.049951266651e+02 -2.599346381110e+03 7.193281714539e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22505786. IVT= 59168 IEndB= 59168 NGot= 2818572288 MDV= 2797025831 LenX= 2797025831 LenY= 2797012394 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.66061581e-01 1.10218693e-01 -2.01206930e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.034547651 -0.001517921 0.011202790 -0.009654441 0.005641557 -0.001898321 0.009762736 -0.010623623 -0.004126539 0.010716123 0.009321880 0.000086815 0.014421832 -0.001681752 -0.001338461 0.008194218 0.011592097 0.000084449 0.010118688 -0.001970271 -0.002198739 -0.016174455 -0.002910403 0.007149334 -0.000835853 0.001804599 -0.000980500 -0.005694083 0.002709954 0.000604028 0.000946184 -0.006074691 -0.000167533 0.003981929 0.005264827 -0.000271636 0.006257583 -0.001391629 -0.000961487 -0.004917258 -0.000533919 0.009051987 0.014316420 -0.010894602 -0.008416222 -0.007639675 0.001593689 -0.000028279 0.000747701 -0.000329792 -0.007791687 0.034547651 0.008301992 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -707.168985414024 -707.169050958308 -0.000065544284 -707.169050784685 0.000000173623 -707.169051298912 -0.000000514227 -707.169042293751 0.000009005162 -707.169042355019 -0.000000061268 -707.169042309607 0.000000045412 -707.169042416966 -0.000000107359 -707.169042424849 -0.000000007884 -707.169042424891 -0.000000000042 -707.169042424893 -0.000000000002 -707.169042424898 -0.000000000005 -707.169042425 12 7.044058009800e+02 -2.581348698000e+03 7.105885347299e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22504458. IVT= 59168 IEndB= 59168 NGot= 2818572288 MDV= 2797025831 LenX= 2797025831 LenY= 2797012394 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -88.097520 -9.948880 -9.926010 -9.917109 -9.914851 -9.912268 -9.911613 -9.910249 -9.899293 -7.699788 -5.723098 -5.717858 -5.708556 -0.794692 -0.723703 -0.717859 -0.664083 -0.645448 -0.571815 -0.541713 -0.506916 -0.459780 -0.436661 -0.410593 -0.401277 -0.380791 -0.372790 -0.348203 -0.340747 -0.326321 -0.312153 -0.289676 -0.269037 -0.261731 -0.214192 -0.193660 -0.071088 -0.042554 -0.009116 0.006387 0.021371 0.101165 0.104224 0.116365 0.125795 0.137358 0.144329 0.156359 0.182754 0.206205 0.221676 0.223873 0.234868 0.257520 0.267639 0.281907 0.296895 0.321502 0.333585 0.345654 0.356069 0.358706 0.365950 0.377269 0.386157 0.389038 0.402024 0.410378 0.421536 0.428658 0.441064 0.455951 0.471931 0.499696 0.520395 0.531187 0.569536 0.582697 0.613104 0.623428 0.630082 0.665950 0.706549 0.723645 0.778493 0.786981 0.889766 0.897337 0.932619 0.955707 0.958326 0.992821 1.020306 1.106239 1.130685 1.148497 1.190937 1.219534 1.280575 1.348167 1.449277 5.095684 5.141994 5.194305 7.406728 22.271752 22.488453 22.551471 22.568439 22.647963 22.677412 22.700141 22.773303 191.654725 121.095988 15.955479 15.955024 15.955136 15.956079 15.954692 15.955448 15.955853 15.956372 18.390910 17.450857 17.458762 17.472773 1.530853 1.702090 1.706497 1.681904 1.911596 1.442670 1.535983 1.389680 1.106576 1.278375 1.396291 1.196231 1.356364 1.307620 1.328545 1.160802 1.354161 1.402098 1.647201 1.103765 1.332856 1.267208 1.550160 1.327036 1.462202 1.587309 1.483768 2.154138 1.664089 1.218346 1.283684 1.183849 1.199668 1.157147 1.277002 1.420438 0.950583 0.992247 0.978164 1.125194 1.216315 1.278078 1.460369 1.314822 1.500769 1.403385 1.704060 1.752914 1.730987 2.062345 1.399824 1.714401 1.944916 1.847717 1.731157 1.867074 1.833573 1.837354 2.643255 1.931113 1.672009 1.974495 1.905571 2.559672 2.589249 3.294952 2.111712 2.666150 2.206461 2.626166 2.346256 2.481489 2.665694 2.802333 3.024992 2.908011 2.874801 2.915136 2.933888 2.989069 2.634312 2.813154 2.643509 2.685751 2.735558 2.676329 2.821254 2.903513 13.842725 13.885038 13.871706 29.747226 57.409189 57.398256 57.406602 57.403730 57.400055 57.400007 57.391771 57.381323 495.210326 7.044058009800D+02 PT588.400S Sat Sep 2 10:27:31 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S C C C C C C C C H H H H H H H H 0.012523 0.417455 -0.382617 -0.368684 -0.228234 -0.231913 -0.244164 -0.226054 -0.513095 0.254910 0.237499 0.235291 0.235147 0.238596 0.108759 0.222153 0.232425 0.00000 -9.91227 -9.91161 -9.91025 -9.89929 -7.69979 -5.72310 -5.71786 -5.70856 -0.79469 -0.72370 -0.71786 -0.66408 -0.64545 -0.57181 -0.54171 -0.50692 -0.45978 -0.43666 -0.41059 -0.40128 -0.38079 -0.37279 -0.34820 -0.34075 -0.32632 -0.31215 -0.28968 -0.26904 -0.26173 -0.21419 -0.19366 -0.07109 -0.04255 -0.00912 0.00639 0.02137 0.10116 0.10422 0.11636 0.12579 0.13736 0.14433 0.15636 0.18275 0.20620 0.22168 0.22387 0.23487 0.25752 0.26764 0.28191 0.29690 0.32150 0.33358 0.34565 0.35607 0.35871 0.36595 0.37727 0.38616 0.38904 0.40202 0.41038 0.42154 0.42866 0.44106 0.45595 0.47193 0.49970 0.52040 0.53119 0.56954 0.58270 0.61310 0.62343 0.63008 0.66595 0.70655 0.72365 0.77849 0.78698 0.88977 0.89734 0.93262 0.95571 0.95833 0.99282 1.02031 1.10624 1.13069 1.14850 1.19094 1.21953 1.28057 1.34817 1.44928 5.09568 5.14199 5.19431 7.40673 22.27175 22.48845 22.55147 22.56844 22.64796 22.67741 22.70014 22.77330 191.65472 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 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 -88.09752 -9.94888 -9.92601 -9.91711 -9.91485 -9.91227 -9.91161 -9.91025 -9.89929 -7.69979 -5.72310 -5.71786 -5.70856 -0.79469 -0.72370 -0.71786 -0.66408 -0.64545 -0.57181 -0.54171 -0.50692 -0.45978 -0.43666 -0.41059 -0.40128 -0.38079 -0.37279 -0.34820 -0.34075 -0.32632 -0.31215 -0.28968 -0.26904 -0.26173 -0.21419 -0.19366 -0.07109 -0.04255 -0.00912 0.00639 0.02137 0.10116 0.10422 0.11636 0.12579 0.13736 0.14433 0.15636 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0.20490 -0.65223 -0.56817 0.75290 -2.82144 -0.28202 1.24390 -2.16807 0.08909 -0.03396 -0.02691 0.01954 0.01189 -0.09199 0.00164 0.02000 0.04239 0.01567 0.01974 0.09681 -0.05305 0.00234 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74103 1.22737 0.97741 1.00838 1.07496 0.90698 1.79656 1.78935 1.81042 0.21083 0.21224 0.20973 0.68185 0.58585 0.84572 0.60620 0.35856 0.98156 1.17437 0.81394 0.75708 0.42658 0.91169 0.90038 0.78808 -0.09624 -0.36169 0.19570 1.17445 0.81390 0.73922 0.70770 0.90874 0.84886 0.80021 0.10432 -0.01698 0.27380 1.17439 0.81402 0.75371 0.54963 0.92265 0.92866 0.75619 0.08529 0.14674 0.24022 1.17438 0.81412 0.75209 0.50569 0.89951 0.93505 0.78226 -0.04120 0.14681 0.24132 1.17440 0.81417 0.75424 0.51947 0.91915 0.92812 0.76360 0.02712 0.09240 0.24958 1.17442 0.81416 0.75704 0.52132 0.93824 0.90872 0.75441 0.15242 -0.02771 0.24131 1.17443 0.81407 0.76065 0.48030 0.89946 0.91816 0.78230 0.01902 0.11240 0.21926 1.17443 0.81424 0.75378 0.59908 0.93598 0.89295 0.77942 0.20227 0.15936 0.25671 0.51599 0.24909 0.51546 0.25777 0.51553 0.25450 0.51541 0.25314 0.51300 0.26225 0.49484 0.38985 0.51248 0.27083 0.51372 0.27066 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S C C C C C C C C H H H H H H H H -0.024990 0.490101 -0.354227 -0.371512 -0.210027 -0.242240 -0.234335 -0.180045 -0.568237 0.234924 0.226780 0.229975 0.231456 0.224750 0.115308 0.216697 0.215623 0.00000 5.51670882e-01 8.74432288e-02 9.13608702e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4022 0.2223 0.2322 1.4386 -54.7262 -52.9249 -66.5484 -4.0865 -0.6437 -2.7865 3.3403 5.1416 -8.4818 -4.0865 -0.6437 -2.7865 27.5840 52.3962 11.2696 20.8705 26.3156 2.6162 7.5937 22.0846 5.2587 1.8821 -910.3900 -861.7291 -91.8964 -23.4220 -2.5364 -38.2719 3.3096 11.4830 32.3640 -323.2749 -207.7384 -191.0350 3.2425 7.8297 -4.3121 0 -707.1690424 3.842E-9 7.453E-5 2.4834187,3.8226274,-6.3060462,-3.038187,-0.4785473,-2.0717206 C01 [X(C8H8S1)] 0.5516709 0.0874432 0.0913609 @ 0.000153053 0.000065264 0.000041825 0.000058888 0.000182309 -0.000027796 0.000037514 -0.000243299 -0.000015298 -0.000197596 -0.000067815 0.000027417 -0.000142921 -0.000029026 0.000052702 0.000161544 -0.000088977 -0.000012873 0.000000324 0.000182829 -0.000043499 -0.000040161 -0.000047444 0.000044559 -0.000003002 -0.000001178 -0.000022213 0.000045679 -0.000002593 -0.000015626 0.000009895 0.000005784 -0.000010212 0.000000123 -0.000002393 -0.000009793 -0.000003688 0.000000828 -0.000002284 -0.000000357 0.000039405 -0.000021721 -0.000063648 -0.000021967 -0.000011189 -0.000000934 0.000035593 0.000015231 -0.000014713 -0.000007320 0.000010772 128.1506 AuxInfo=1/0/N:9,8,6,7,4,5,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:17SC3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1s2;s2;s3;s4;s5s6;s2;s8;s4;s5;s6;s7;s8;s1;s9;s9;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2109 CBGUSER 000152398 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C8H8S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 128.1506 0 1 AuxInfo=1/0/N:9,8,6,7,4,5,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:17SC3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1s2;s2;s3;s4;s5s6;s2;s8;s4;s5;s6;s7;s8;s1;s9;s9;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3395.inp" -scrdir="/scratch/" chk=000152398-Freq.chk nprocshared=8 mem=21GB #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 000152398 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 32 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000263 0.000084 0.057727 0.013363 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.666514e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 459.1853558927 114 260 114 36 36 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.1506 AuxInfo=1/0/N:9,8,6,7,4,5,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:17SC3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1s2;s2;s3;s4;s5s6;s2;s8;s4;s5;s6;s7;s8;s1;s9;s9;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.826479 0.000000 1.846555 1.428734 0.000000 4.142717 1.425026 2.440204 0.000000 2.838538 2.472601 1.414984 2.812530 0.000000 4.675255 2.475450 2.829187 1.407286 2.444889 0.000000 4.155794 2.859331 2.451217 2.440014 1.410404 1.415360 0.000000 3.098392 1.479271 2.530518 2.534135 3.829114 3.831739 4.338522 0.000000 4.386398 2.536325 3.787523 3.066097 4.989237 4.464224 5.265185 1.361645 0.000000 4.998147 2.171947 3.430621 1.095448 3.907605 2.169663 3.432172 2.735945 2.769026 0.000000 2.971647 3.465081 2.182464 3.908740 1.096255 3.435651 2.170835 4.710943 5.936716 5.003846 0.000000 5.770356 3.463242 3.924251 2.174166 3.438933 1.095119 2.182444 4.707157 5.134012 2.499647 4.341548 0.000000 5.010545 3.954637 3.440482 3.436647 2.172149 2.185780 1.095339 5.433801 6.342748 4.342422 2.491952 2.522919 0.000000 2.619391 2.192426 2.729363 3.461938 4.129617 4.646620 4.912550 1.099917 2.113709 3.775727 4.833970 5.597084 5.987305 0.000000 1.384072 3.735996 2.415284 4.844237 2.727982 5.014588 4.131988 4.329387 5.659735 5.827381 2.348963 6.076622 4.746469 3.910880 0.000000 4.925933 3.519372 4.655847 4.146651 5.941950 5.548833 6.316736 2.140905 1.094838 3.799165 6.833366 6.210730 7.402170 2.439554 6.261836 0.000000 5.126991 2.843109 4.210214 2.863589 5.212105 4.197652 5.211956 2.159796 1.096388 2.268151 6.233253 4.674974 6.232775 3.111329 6.326634 1.863307 0.000000 C8H8S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.1506 AuxInfo=1/0/N:9,8,6,7,4,5,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:17SC3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1s2;s2;s3;s4;s5s6;s2;s8;s4;s5;s6;s7;s8;s1;s9;s9;/rC:;;;;;;;;;;;;;;;;; 1.5739698 1.4418194 0.7561278 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= 2775 NPrTT= 13742 LenC2= 2661 LenP2D= 9437. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 7.97D-04 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 112 112 112 112 112 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -707.011976562540 -707.057107361341 -0.045130798802 -707.154461029019 -0.097353667678 -707.153121347888 0.001339681132 -707.166346021209 -0.013224673322 -707.169056439980 -0.002710418771 -707.169065269873 -0.000008829893 -707.169082801986 -0.000017532114 -707.169042712434 0.000040089552 -707.169042602905 0.000000109529 -707.169042793233 -0.000000190327 -707.169042846352 -0.000000053119 -707.169042858848 -0.000000012496 -707.169042859114 -0.000000000266 -707.169042859145 -0.000000000031 -707.169042859120 0.000000000025 -707.169042859 16 7.044057674937e+02 -2.581348566106e+03 7.105883998601e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=22504646. IVT= 59356 IEndB= 59356 NGot= 2818572288 MDV= 2797025643 LenX= 2797025643 LenY= 2797012206 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= 6555 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 2818572000 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=22496825. 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 5.20D-15 1.85D-09 XBig12= 3.52D+02 1.00D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 5.20D-15 1.85D-09 XBig12= 5.18D+01 1.56D+00. 51 vectors produced by pass 2 Test12= 5.20D-15 1.85D-09 XBig12= 4.95D-01 9.92D-02. 51 vectors produced by pass 3 Test12= 5.20D-15 1.85D-09 XBig12= 1.56D-04 1.57D-03. 34 vectors produced by pass 4 Test12= 5.20D-15 1.85D-09 XBig12= 2.56D-08 1.57D-05. 5 vectors produced by pass 5 Test12= 5.20D-15 1.85D-09 XBig12= 2.60D-12 1.88D-07. 2 vectors produced by pass 6 Test12= 5.20D-15 1.85D-09 XBig12= 5.67D-16 2.89D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 245 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 103.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 137.646 8.217 130.718 -1.034 -3.280 40.963 279.463 24.397 267.917 -3.892 -8.586 59.420 (Enter /mnt/data/applications/G09/g09/l716.exe) PT291.200S Sat Sep 2 10:28:22 2017 -88.09753 -9.94889 -9.92601 -9.91711 -9.91485 -9.91227 -9.91161 -9.91025 -9.89929 -7.69979 -5.72310 -5.71787 -5.70856 -0.79469 -0.72370 -0.71786 -0.66409 -0.64545 -0.57182 -0.54171 -0.50692 -0.45978 -0.43666 -0.41059 -0.40128 -0.38080 -0.37279 -0.34821 -0.34075 -0.32632 -0.31215 -0.28968 -0.26904 -0.26174 -0.21419 -0.19366 -0.07109 -0.04256 -0.00912 0.00639 0.02137 0.10116 0.10422 0.11636 0.12579 0.13735 0.14433 0.15636 0.18275 0.20619 0.22166 0.22386 0.23485 0.25752 0.26760 0.28190 0.29689 0.32149 0.33357 0.34565 0.35606 0.35869 0.36596 0.37726 0.38616 0.38904 0.40201 0.41039 0.42155 0.42865 0.44106 0.45594 0.47192 0.49969 0.52038 0.53120 0.56953 0.58269 0.61310 0.62344 0.63008 0.66596 0.70655 0.72366 0.77851 0.78699 0.88976 0.89734 0.93261 0.95568 0.95831 0.99283 1.02031 1.10621 1.13067 1.14850 1.19092 1.21952 1.28057 1.34815 1.44928 5.09567 5.14196 5.19431 7.40672 22.27175 22.48845 22.55147 22.56844 22.64796 22.67741 22.70014 22.77330 191.65472 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S C C C C C C C C H H H H H H H H -0.024916 0.489911 -0.354183 -0.371476 -0.210038 -0.242248 -0.234342 -0.180035 -0.568204 0.234953 0.226796 0.229974 0.231466 0.224737 0.115299 0.216691 0.215615 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 S C C C C C C C C 0.090383 0.489911 -0.354183 -0.136523 0.016758 -0.012273 -0.002876 0.044702 -0.135899 0.00000 5.54760128e-01 -1.20519994e-02 -1.11381720e-01 1.37646351e+02 8.21688725e+00 1.30718188e+02 -1.03407168e+00 -3.27957234e+00 4.09626692e+01 -11.6538 -0.0010 0.0013 0.0032 6.2382 9.2603 87.2697 131.4571 158.3937 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 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 87.2688 131.4415 158.3879 198.1351 236.4777 286.3715 385.4757 419.9981 464.3015 500.2889 569.2194 645.8454 664.1693 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