Gaussian 09 GINC-KIMIK2072 CBGUSER 000104097 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 128.106 0 1 AuxInfo=1/0/N:8,7,5,6,4,3,2,1/CRV:4.3,5.1,6.1,8.3/rA:16S3OO1O1CC3CCHHHHHHHH/rB:;s1;;s1;s2s4s5;s1;s2;s5;s5;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4210.inp" -scrdir="/scratch/" chk=000104097.chk nprocshared=4 mem=3GB #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 000104097 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 32 16 16 16 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 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 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 (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 1 1 1 2 2 4 5 5 5 7 7 7 8 8 8 3 5 7 6 8 6 6 9 10 11 12 13 14 15 16 1.4981 1.8155 1.8085 1.3673 1.4314 1.2231 1.5054 1.0939 1.094 1.0925 1.0925 1.0926 1.0933 1.0941 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 1 1 1 6 6 9 2 2 4 1 1 1 11 11 12 2 2 2 14 14 15 1 1 1 2 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 5 7 7 8 6 9 10 9 10 10 4 5 5 11 12 13 12 13 13 14 15 16 15 16 16 107.2603 107.6295 95.554 115.529 112.3733 107.8529 108.3537 108.7576 109.0373 110.4642 125.6626 108.5357 125.8017 109.532 108.5604 110.0086 109.2757 110.0979 109.3394 108.1109 110.2443 110.2366 108.723 108.7286 110.7296 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 7 7 7 3 3 3 5 5 5 8 8 6 6 6 1 1 9 9 10 10 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 6 6 8 8 8 6 6 6 6 6 6 6 9 10 6 9 10 11 12 13 11 12 13 4 5 14 15 16 2 4 2 4 2 4 -69.5803 170.5578 50.9639 -179.9974 60.1406 -59.4533 -173.0315 67.7198 -51.8865 -62.9287 177.8226 58.2163 0.0051 179.9875 179.9901 61.2666 -61.284 -179.6668 0.3156 -60.3317 119.6506 60.1841 -119.8335 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2346 NPrTT= 11516 LenC2= 2222 LenP2D= 7626. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 3.86D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00078 0.00149 0.00269 0.01258 0.02248 0.04062 0.04568 0.05661 0.07441 0.07721 0.07898 0.08346 0.10031 0.10596 0.10817 0.12415 0.12613 0.15318 0.15907 0.16052 0.16092 0.16217 0.17648 0.21771 0.22972 0.24838 0.25064 0.25116 0.26432 0.32048 0.34208 0.34343 0.34365 0.34456 0.34479 0.34550 0.34686 0.34835 0.39260 0.48408 0.51408 0.91478 RFO step: Lambda=-7.75121207D-08. 1 2 3 0.00324681 0.00000555 0.00000000 0.00000360 0.00000033 0.00000033 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 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 3.13993 3.80088 3.64910 2.63403 2.80399 2.37278 2.83251 2.07716 2.07638 2.07995 2.07754 2.07873 2.07562 2.08400 2.08425 1.83376 1.81116 1.63994 2.01784 1.90622 1.82532 1.80438 1.93025 1.99118 1.99259 2.16032 1.93264 2.18975 1.90676 1.83621 1.87387 1.94755 1.96071 1.93285 1.82703 1.92066 1.92367 1.94091 1.94329 1.90727 -1.65264 2.56408 0.47346 2.79076 0.72429 -1.36633 -3.07345 1.11678 -0.94282 -1.21338 2.97685 0.91724 0.02437 -3.08572 3.13592 1.04886 -1.05585 1.73938 -1.37007 -2.54413 0.62960 -0.26963 2.90410 0.00017 -0.00001 -0.00003 -0.00002 0.00001 0.00005 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00004 -0.00002 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00004 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00043 -0.00014 -0.00011 -0.00005 0.00013 0.00013 -0.00004 -0.00002 0.00002 -0.00002 -0.00002 -0.00003 -0.00006 0.00000 -0.00001 0.00028 -0.00003 0.00022 0.00007 0.00007 0.00018 -0.00003 -0.00005 0.00006 -0.00019 -0.00009 0.00024 -0.00014 -0.00012 0.00012 -0.00011 -0.00002 0.00006 0.00007 0.00008 -0.00008 -0.00003 0.00011 0.00010 -0.00018 -0.00259 -0.00266 -0.00251 -0.00267 -0.00274 -0.00258 -0.00002 0.00001 -0.00008 0.00034 0.00036 0.00027 -0.00035 -0.00058 -0.00015 -0.00028 0.00000 -0.00105 -0.00128 -0.00082 -0.00106 -0.00109 -0.00132 0.00006 -0.00002 -0.00014 -0.00006 -0.00007 0.00000 -0.00002 0.00000 0.00002 0.00003 0.00000 0.00001 0.00001 0.00002 0.00001 0.00003 -0.00013 0.00001 -0.00008 0.00016 0.00000 0.00011 -0.00008 0.00001 -0.00018 0.00006 -0.00012 0.00005 0.00018 0.00003 -0.00011 -0.00007 0.00001 -0.00004 -0.00017 0.00010 -0.00005 0.00003 0.00001 0.00007 -0.00166 -0.00166 -0.00151 -0.00154 -0.00153 -0.00138 0.00048 0.00045 0.00053 0.00050 0.00047 0.00055 0.00026 0.00041 0.00003 0.00004 -0.00008 -0.00010 0.00004 -0.00005 0.00010 -0.00035 -0.00021 0.00049 -0.00016 -0.00025 -0.00011 0.00006 0.00013 -0.00006 -0.00001 0.00005 0.00001 -0.00002 -0.00002 -0.00005 0.00001 0.00000 0.00032 -0.00016 0.00024 -0.00001 0.00023 0.00018 0.00008 -0.00012 0.00007 -0.00037 -0.00003 0.00012 -0.00009 0.00006 0.00015 -0.00022 -0.00009 0.00007 0.00003 -0.00010 0.00003 -0.00007 0.00014 0.00011 -0.00011 -0.00426 -0.00432 -0.00402 -0.00420 -0.00427 -0.00396 0.00047 0.00046 0.00045 0.00084 0.00083 0.00082 -0.00009 -0.00017 -0.00012 -0.00025 -0.00008 -0.00115 -0.00124 -0.00087 -0.00096 -0.00144 -0.00153 3.14041 3.80072 3.64885 2.63393 2.80405 2.37290 2.83244 2.07714 2.07642 2.07997 2.07753 2.07870 2.07556 2.08402 2.08426 1.83408 1.81099 1.64018 2.01783 1.90645 1.82550 1.80445 1.93013 1.99125 1.99222 2.16029 1.93276 2.18966 1.90682 1.83636 1.87365 1.94746 1.96078 1.93288 1.82693 1.92068 1.92360 1.94105 1.94340 1.90716 -1.65689 2.55976 0.46944 2.78656 0.72003 -1.37030 -3.07298 1.11724 -0.94238 -1.21255 2.97768 0.91806 0.02428 -3.08590 3.13581 1.04862 -1.05593 1.73823 -1.37131 -2.54500 0.62865 -0.27108 2.90257 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000170 0.000026 0.008925 0.003247 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.153283e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 2 2 4 5 5 5 7 7 7 8 8 8 3 5 7 6 8 6 6 9 10 11 12 13 14 15 16 1.6616 2.0113 1.931 1.3939 1.4838 1.2556 1.4989 1.0992 1.0988 1.1007 1.0994 1.1 1.0984 1.1028 1.1029 -DE/DX = 0.0002|-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 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 5 6 1 1 1 6 6 9 2 2 4 1 1 1 11 11 12 2 2 2 14 14 15 1 1 1 2 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 5 7 7 8 6 9 10 9 10 10 4 5 5 11 12 13 12 13 13 14 15 16 15 16 16 105.0667 103.7716 93.9616 115.6138 109.2181 104.5834 103.3831 110.5953 114.0861 114.1669 123.777 110.7322 125.4636 109.2492 105.2073 107.3648 111.5861 112.3405 110.7439 104.681 110.0455 110.2184 111.206 111.3422 109.2784 -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 3 3 3 7 7 7 3 3 3 5 5 5 8 8 6 6 6 1 1 9 9 10 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 6 6 8 8 8 6 6 6 6 6 6 9 10 6 9 10 11 12 13 11 12 13 4 5 14 15 16 2 4 2 4 2 -94.6892 146.9112 27.127 159.8987 41.499 -78.2851 -176.0958 63.9869 -54.0198 -69.5218 170.5609 52.5541 1.3965 -176.799 179.6752 60.0953 -60.4957 99.6594 -78.4991 -145.7679 36.0737 -15.4488 -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 0 128.106 AuxInfo=1/0/N:8,7,5,6,4,3,2,1/CRV:4.3,5.1,6.1,8.3/rA:16S3OO1O1CC3CCHHHHHHHH/rB:;s1;;s1;s2s4s5;s1;s2;s5;s5;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;; 0.000000 3.971681 0.000000 1.498116 4.480706 0.000000 2.991855 2.305541 3.209953 0.000000 1.815525 2.333265 2.674794 2.432374 0.000000 2.764570 1.367263 3.258985 1.223149 1.505363 0.000000 1.808540 5.004087 2.675129 4.646000 2.683752 4.094060 0.000000 5.131854 1.431352 5.479107 2.713633 3.668389 2.367490 6.351310 0.000000 2.389658 2.583858 3.578533 3.113225 1.093900 2.126449 2.804991 3.938218 0.000000 2.396618 2.586959 2.835004 3.117536 1.093994 2.130093 2.805510 3.942148 1.797287 0.000000 2.405309 5.036901 3.594557 4.959382 2.855193 4.284329 1.092490 6.409476 2.539441 3.119561 0.000000 2.392096 6.009662 2.966808 5.379716 3.676438 4.997873 1.092477 7.315823 3.835514 3.819353 1.781863 0.000000 2.411839 4.993597 2.869181 4.943173 2.815262 4.253321 1.092643 6.371071 3.064395 2.497866 1.791026 1.782690 0.000000 5.999711 2.053504 6.392467 3.784597 4.384565 3.276837 7.043217 1.093264 4.508390 4.511621 7.017068 8.060124 6.972165 0.000000 5.318666 2.080775 5.363816 2.714625 4.034748 2.667270 6.652818 1.094108 4.551210 4.185111 6.879678 7.559225 6.607605 1.777698 0.000000 5.315262 2.080701 5.792264 2.714712 4.034567 2.667294 6.650778 1.094135 4.179766 4.554550 6.634197 7.565565 6.840206 1.777782 1.800458 0.000000 4.4307540 0.8658653 0.7718573 -9.95668 -9.93913 -9.92058 -7.79928 -5.82003 -5.81766 -5.80939 -1.04614 -0.96834 -0.96065 -0.76144 -0.71049 -0.66290 -0.57450 -0.52167 -0.47829 -0.46758 -0.44281 -0.42989 -0.41895 -0.40425 -0.39889 -0.37365 -0.35911 -0.35480 -0.31749 -0.31220 -0.27517 -0.24704 -0.21360 -0.17721 -0.05384 0.00796 0.02076 0.03842 0.05759 0.07961 0.09008 0.11690 0.13774 0.15572 0.16114 0.16637 0.17717 0.18955 0.20683 0.21377 0.22904 0.24847 0.25332 0.28263 0.28940 0.29023 0.30252 0.33969 0.35912 0.37969 0.46138 0.47621 0.52488 0.55255 0.57629 0.62315 0.64254 0.66445 0.67740 0.71464 0.75640 0.77493 0.82170 0.83349 0.84158 0.85888 0.88632 0.92546 1.00782 1.02061 1.04775 1.05159 1.07020 1.09739 1.13536 1.14582 1.31354 1.47655 1.63616 1.68573 5.05899 5.14452 5.17078 7.36279 22.37530 22.49712 22.54728 22.61168 41.48505 41.49753 41.52226 191.61307 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 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 -88.19571 -18.82372 -18.77656 -18.70853 -10.04700 -9.95668 -9.93913 -9.92058 -7.79928 -5.82003 -5.81766 -5.80939 -1.04614 -0.96834 -0.96065 -0.76144 -0.71049 -0.66290 -0.57450 -0.52167 -0.47829 -0.46758 -0.44281 -0.42989 -0.41895 -0.40425 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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 16 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 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 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|16 H 1S|2S 0.74109 1.22727 0.97827 1.00561 1.14123 0.69084 1.79413 1.79475 1.80700 0.21039 0.21021 0.20790 0.66215 0.66833 0.82903 0.37394 0.25735 0.53048 1.13232 0.85935 0.95021 0.86672 0.98987 1.20692 1.25556 0.12020 0.39387 0.45587 1.13261 0.85913 0.95542 1.05923 1.20110 1.07229 1.09922 0.50408 0.40414 0.40703 1.13252 0.85915 0.97948 0.84409 1.31380 1.06238 1.01265 0.42968 0.20647 0.34988 1.17414 0.81403 0.71610 0.78907 0.86463 0.91614 0.96008 0.09541 0.15910 0.27353 1.17455 0.81402 0.80554 0.18505 0.86651 0.85691 0.75125 0.02923 0.07791 0.14564 1.17417 0.81424 0.72739 0.78275 0.91650 0.89242 0.95340 0.21112 0.14123 0.23338 1.17427 0.81437 0.75120 0.65862 0.73846 0.94259 0.98786 0.08304 0.17243 0.19817 0.50472 0.22976 0.50225 0.19803 0.50691 0.25397 0.50572 0.21587 0.50565 0.22597 0.51551 0.24476 0.51329 0.23834 0.51385 0.24376 -1.5220 -5.3420 1.1371 5.6698 -43.5294 -61.9999 -55.4695 -8.2529 4.3631 0.2293 10.1369 -8.3336 -1.8033 -8.2529 4.3631 0.2293 -67.4273 -4.5324 -6.4187 -15.5501 -14.9144 5.3990 -18.0463 -1.9822 0.9850 7.0012 -1296.8107 -297.5757 -111.1573 -9.7243 18.5393 1.7473 -3.4633 -18.8251 0.1185 -320.8799 -273.7764 -64.7530 7.7274 6.7651 -3.5689 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.106 AuxInfo=1/0/N:8,7,5,6,4,3,2,1/CRV:4.3,5.1,6.1,8.3/rA:16S3OO1O1CC3CCHHHHHHHH/rB:;s1;;s1;s2s4s5;s1;s2;s5;s5;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;; 0.000000 3.630869 0.000000 1.661577 3.845907 0.000000 3.496774 2.337844 4.578991 0.000000 2.011336 2.380920 2.922974 2.450949 0.000000 2.876960 1.393871 3.684114 1.255619 1.498899 0.000000 1.931023 5.091837 2.831482 4.812789 2.882879 4.218418 0.000000 4.832749 1.483806 5.026939 2.749352 3.752976 2.435727 6.442409 0.000000 2.523292 3.261227 3.736889 2.690129 1.099184 2.148025 2.763461 4.527250 0.000000 2.505160 2.478316 2.817983 3.347563 1.098771 2.190494 3.126179 3.959367 1.845102 0.000000 2.518275 5.421787 3.776683 4.698888 3.092861 4.335749 1.100664 6.711863 2.591424 3.567326 0.000000 2.459930 5.923070 3.010992 5.677356 3.861778 5.117529 1.099389 7.232202 3.837972 4.056944 1.819471 0.000000 2.491347 5.048857 2.960429 5.155352 2.884182 4.358366 1.100015 6.491987 2.808411 2.749903 1.828094 1.809798 0.000000 5.469286 2.057713 5.352971 3.812928 4.436673 3.312343 7.067757 1.098369 5.298559 4.398584 7.454944 7.818566 7.003662 0.000000 4.763450 2.130642 5.004539 2.738689 4.086285 2.725415 6.532888 1.102807 4.866373 4.474140 6.795583 7.221817 6.751248 1.816287 0.000000 5.463103 2.132918 5.881614 2.729491 4.125248 2.731022 6.933799 1.102940 4.684922 4.418119 7.050757 7.808405 6.978544 1.817874 1.798839 0.000000 3.3109947 0.8658999 0.7662781 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= 103 103 104 104 104 MxSgAt= 16 MxSgA2= 16. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2346 NPrTT= 11516 LenC2= 2213 LenP2D= 7531. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 4.94D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 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= 103 103 103 103 104 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -779.931025152355 -779.389378173009 0.541646979346 -779.980158290584 -0.590780117575 -780.238399288291 -0.258240997707 -780.267003420833 -0.028604132542 -780.289740818035 -0.022737397202 -780.292447926043 -0.002707108008 -780.293051725124 -0.000603799081 -780.293086602408 -0.000034877284 -780.293090163112 -0.000003560704 -780.293095460220 -0.000005297107 -780.293095434179 0.000000026041 -780.293095455924 -0.000000021745 -780.293095531393 -0.000000075469 -780.293095537892 -0.000000006499 -780.293095538408 -0.000000000516 -780.293095538468 -0.000000000060 -780.293095538470 -0.000000000002 -780.293095538 18 7.786466553247e+02 -2.788789791228e+03 7.566766865442e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15888921. IVT= 52278 IEndB= 52278 NGot= 402653184 MDV= 387692377 LenX= 387692377 LenY= 387681120 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.98814351e-01 -2.10170749e+00 4.47360295e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 8 8 8 6 6 6 6 1 1 1 1 1 1 1 1 -0.011232154 -0.043088230 0.127267262 0.004907889 -0.020893529 -0.006461525 0.020552591 0.101688990 -0.107752624 -0.007811538 0.034078756 0.012376049 -0.022960772 -0.022370467 -0.008313031 0.019991471 -0.018784062 -0.004629181 0.020448073 -0.028054988 -0.006568308 -0.024747815 0.006518376 -0.000362144 -0.001192693 -0.007080403 0.000501550 0.000270724 -0.004632946 -0.006026334 0.000582358 -0.005821526 0.003622618 0.003575059 0.003448062 0.001006264 0.000036144 -0.001763488 -0.006738049 0.000215683 -0.006146675 -0.001962593 -0.001023573 0.007304093 -0.000778591 -0.001611447 0.005598036 0.004818639 0.127267262 0.031155011 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -780.332811888361 -780.332887285102 -0.000075396741 -780.332842507045 0.000044778057 -780.332889906531 -0.000047399485 -780.332892184518 -0.000002277988 -780.332888875662 0.000003308856 -780.332888813611 0.000000062052 -780.332888915433 -0.000000101822 -780.332888993432 -0.000000077999 -780.332888996808 -0.000000003376 -780.332888998024 -0.000000001217 -780.332888998106 -0.000000000082 -780.332888998107 -0.000000000001 -780.332888998112 -0.000000000005 -780.332888998 14 7.775856305857e+02 -2.749463320208e+03 7.378466603729e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15888794. IVT= 52278 IEndB= 52278 NGot= 402653184 MDV= 387692377 LenX= 387692377 LenY= 387681120 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= 5460 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 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 -88.202280 -18.818030 -18.770580 -18.739570 -10.041794 -9.955636 -9.950384 -9.938878 -7.798375 -5.818817 -5.817372 -5.811097 -1.017770 -0.939972 -0.892382 -0.735746 -0.696314 -0.649452 -0.586897 -0.518443 -0.465671 -0.441242 -0.433685 -0.413841 -0.412084 -0.398784 -0.385302 -0.371233 -0.368080 -0.340675 -0.318987 -0.313121 -0.266589 -0.239385 -0.213787 -0.194598 -0.091342 -0.040215 -0.022013 0.003479 0.037426 0.073564 0.093579 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-1.14609 0.60278 0.65760 0.02431 -0.57937 -0.66856 1.62595 0.96031 -0.02523 0.22271 -0.98606 -0.23706 -0.18597 -0.05024 0.29830 0.43465 -0.00050 0.00491 0.02788 -0.01980 0.02187 -0.17484 -0.03123 -0.01031 0.00642 0.05746 0.00630 -0.00414 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 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 16 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 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 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|16 H 1S|2S 0.74122 1.22708 0.98092 1.00440 1.14435 0.78665 1.79345 1.79854 1.79721 0.21123 0.21080 0.20927 0.63851 0.70075 0.69923 0.45852 0.59608 0.31963 1.13244 0.85925 0.95755 0.88376 1.02806 1.21333 1.16492 0.21340 0.43479 0.36106 1.13288 0.85899 0.97562 1.03765 1.20725 1.23978 0.80024 0.52586 0.53604 0.28750 1.13255 0.85915 0.97824 0.85484 1.25490 1.04365 1.07183 0.42136 0.35992 0.25948 1.17435 0.81408 0.72294 0.80941 0.83331 0.83983 0.96982 0.11364 0.16835 0.26158 1.17463 0.81405 0.80557 0.22207 0.85342 0.77856 0.81248 0.02701 0.15010 0.05544 1.17432 0.81429 0.72915 0.80068 0.84559 0.88994 0.94870 0.19197 0.18875 0.22484 1.17437 0.81434 0.75267 0.67175 0.72987 0.91682 0.98236 0.08839 0.16933 0.19671 0.50347 0.23179 0.50076 0.18953 0.50389 0.24763 0.50343 0.21821 0.50337 0.21664 0.51254 0.24816 0.50931 0.24369 0.50935 0.24857 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S O O O C C C C H H H H H H H H 0.682162 -0.248562 -0.601816 -0.235921 -0.707314 0.306660 -0.808245 -0.496619 0.264738 0.309701 0.248478 0.278359 0.279988 0.239302 0.247003 0.242086 0.00000 1.35332062e-01 -9.41299371e-01 6.87768609e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3440 -2.3925 1.7481 2.9830 -40.4990 -53.0572 -67.7586 -5.7011 9.3875 0.7085 13.2726 0.7145 -13.9870 -5.7011 9.3875 0.7085 -35.7950 24.8516 17.6346 -7.4848 7.5655 6.1738 -11.9048 1.7257 6.4846 5.6661 -1229.9935 -192.3140 -346.8010 14.1926 88.3992 22.5166 31.0627 100.2692 33.5407 -272.3813 -313.1522 -83.2438 6.5618 17.4540 -0.2674 0 -780.332889 4.531E-9 4.111E-5 9.8678437,0.5311781,-10.3990218,-4.2385952,6.9793843,0.5267764 C01 [X(C4H8O3S1)] 0.1353321 -0.9412994 0.6877686 @ -0.000024985 -0.000080108 0.000147775 0.000025182 -0.000014654 0.000011502 0.000030158 0.000038773 -0.000164828 -0.000022383 0.000011717 0.000045774 0.000000007 0.000086337 0.000034409 0.000014468 -0.000024871 -0.000063414 -0.000008955 0.000023811 -0.000001028 -0.000028006 0.000007862 -0.000019942 0.000005108 -0.000023182 -0.000021736 -0.000007332 -0.000032616 0.000003048 0.000012664 0.000002050 0.000002888 0.000001877 -0.000002757 0.000014610 -0.000014637 0.000019529 -0.000005662 0.000013890 -0.000007653 0.000004123 -0.000002020 -0.000002720 0.000008835 0.000004965 -0.000001515 0.000003645 128.106 AuxInfo=1/0/N:8,7,5,6,4,3,2,1/CRV:4.3,5.1,6.1,8.3/rA:16S3OO1O1CC3CCHHHHHHHH/rB:;s1;;s1;s2s4s5;s1;s2;s5;s5;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000104097 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C4H8O3S)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 128.106 0 1 AuxInfo=1/0/N:8,7,5,6,4,3,2,1/CRV:4.3,5.1,6.1,8.3/rA:16S3OO1O1CC3CCHHHHHHHH/rB:;s1;;s1;s2s4s5;s1;s2;s5;s5;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30417.inp" -scrdir="/scratch/" chk=000104097-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 000104097 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 32 16 16 16 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 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 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 (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| 0.000140 0.000053 0.095696 0.041813 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.913691e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 453.6980922445 104 236 104 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.106 AuxInfo=1/0/N:8,7,5,6,4,3,2,1/CRV:4.3,5.1,6.1,8.3/rA:16S3OO1O1CC3CCHHHHHHHH/rB:;s1;;s1;s2s4s5;s1;s2;s5;s5;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;; 0.000000 3.630869 0.000000 1.661578 3.845908 0.000000 3.496775 2.337845 4.578992 0.000000 2.011337 2.380920 2.922974 2.450950 0.000000 2.876961 1.393871 3.684115 1.255619 1.498899 0.000000 1.931023 5.091837 2.831482 4.812790 2.882880 4.218418 0.000000 4.832749 1.483805 5.026939 2.749352 3.752976 2.435726 6.442409 0.000000 2.523293 3.261228 3.736890 2.690129 1.099185 2.148026 2.763461 4.527250 0.000000 2.505161 2.478317 2.817983 3.347564 1.098771 2.190495 3.126180 3.959367 1.845103 0.000000 2.518275 5.421787 3.776684 4.698888 3.092861 4.335750 1.100664 6.711862 2.591424 3.567327 0.000000 2.459929 5.923070 3.010992 5.677356 3.861777 5.117529 1.099388 7.232201 3.837971 4.056944 1.819471 0.000000 2.491347 5.048858 2.960429 5.155352 2.884181 4.358366 1.100015 6.491986 2.808411 2.749902 1.828094 1.809797 0.000000 5.469286 2.057712 5.352971 3.812928 4.436673 3.312343 7.067757 1.098369 5.298560 4.398584 7.454944 7.818565 7.003661 0.000000 4.763450 2.130642 5.004540 2.738689 4.086286 2.725415 6.532889 1.102807 4.866374 4.474140 6.795584 7.221817 6.751248 1.816286 0.000000 5.463103 2.132917 5.881614 2.729491 4.125248 2.731022 6.933799 1.102940 4.684922 4.418119 7.050757 7.808405 6.978543 1.817873 1.798839 0.000000 C4H8O3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.106 AuxInfo=1/0/N:8,7,5,6,4,3,2,1/CRV:4.3,5.1,6.1,8.3/rA:16S3OO1O1CC3CCHHHHHHHH/rB:;s1;;s1;s2s4s5;s1;s2;s5;s5;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;; 3.3109934 0.8658998 0.7662780 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= 2346 NPrTT= 11516 LenC2= 2213 LenP2D= 7531. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 4.94D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 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= 104 104 104 104 104 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -779.919110599374 -779.889876340564 0.029234258810 -779.728255194453 0.161621146110 -779.051385716466 0.676869477988 -779.051426433664 -0.000040717199 -779.724834094765 -0.673407661101 -779.943882927289 -0.219048832523 -780.260753767150 -0.316870839861 -780.167794053877 0.092959713273 -780.316857648572 -0.149063594695 -780.329959395508 -0.013101746935 -780.332630902821 -0.002671507313 -780.332867657256 -0.000236754436 -780.332876082270 -0.000008425013 -780.332877850241 -0.000001767971 -780.332878043671 -0.000000193430 -780.332878059301 -0.000000015630 -780.332878061079 -0.000000001778 -780.332878063051 -0.000000001972 -780.332878063921 -0.000000000870 -780.332878063994 -0.000000000073 -780.332878063999 -0.000000000005 -780.332878064 22 7.775855998842e+02 -2.749463114529e+03 7.378465443363e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=15888966. IVT= 52450 IEndB= 52450 NGot= 402653184 MDV= 387692205 LenX= 387692205 LenY= 387680948 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652916 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=15877027. 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 4.80D-15 1.96D-09 XBig12= 2.21D+02 7.70D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 4.80D-15 1.96D-09 XBig12= 1.19D+02 2.89D+00. 48 vectors produced by pass 2 Test12= 4.80D-15 1.96D-09 XBig12= 5.13D-01 1.20D-01. 48 vectors produced by pass 3 Test12= 4.80D-15 1.96D-09 XBig12= 1.84D-04 1.43D-03. 32 vectors produced by pass 4 Test12= 4.80D-15 1.96D-09 XBig12= 1.77D-08 1.88D-05. 4 vectors produced by pass 5 Test12= 4.80D-15 1.96D-09 XBig12= 1.56D-12 1.70D-07. 1 vectors produced by pass 6 Test12= 4.80D-15 1.96D-09 XBig12= 1.94D-16 2.79D-09. InvSVY: IOpt=1 It= 1 EMax= 5.10D-15 Solved reduced A of dimension 229 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 79.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 106.703 0.290 78.268 0.019 -0.641 54.728 164.598 -22.282 209.961 4.509 2.771 102.039 (Enter /mnt/data/applications/G09/g09/l716.exe) PT268.200S 2017-07-29T00:38:31.000+02:00 -88.20228 -18.81803 -18.77059 -18.73957 -10.04180 -9.95563 -9.95038 -9.93888 -7.79838 -5.81882 -5.81737 -5.81110 -1.01777 -0.93997 -0.89238 -0.73575 -0.69631 -0.64945 -0.58690 -0.51844 -0.46567 -0.44124 -0.43369 -0.41384 -0.41208 -0.39878 -0.38530 -0.37123 -0.36808 -0.34068 -0.31899 -0.31312 -0.26659 -0.23939 -0.21379 -0.19460 -0.09135 -0.04022 -0.02201 0.00348 0.03743 0.07356 0.09358 0.11381 0.12646 0.13925 0.15095 0.15964 0.16861 0.18313 0.20277 0.22318 0.23727 0.23769 0.24768 0.26578 0.26990 0.29273 0.30663 0.33270 0.34312 0.38645 0.44655 0.45813 0.48233 0.51703 0.55808 0.62188 0.64620 0.67702 0.70016 0.72341 0.73070 0.76765 0.79156 0.82062 0.83136 0.84127 0.88205 0.96307 0.97852 1.00455 1.03649 1.04055 1.05251 1.07716 1.09364 1.13963 1.27652 1.38373 1.63316 1.66680 5.05883 5.09546 5.12857 7.32366 22.36096 22.49397 22.51629 22.59219 41.40964 41.48567 41.51444 191.55306 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S O O O C C C C H H H H H H H H 0.682280 -0.248561 -0.601842 -0.235897 -0.707432 0.306635 -0.808283 -0.496599 0.264744 0.309733 0.248478 0.278361 0.279996 0.239297 0.247001 0.242087 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 S O O O C C C C 0.682280 -0.248561 -0.601842 -0.235897 -0.132954 0.306635 -0.001447 0.231787 0.00000 -9.82397530e-02 -1.01086195e+00 5.88101952e-01 1.06703114e+02 2.89715831e-01 7.82675579e+01 1.89965920e-02 -6.41005206e-01 5.47283045e+01 -16.9376 -5.6655 -1.9660 -0.0024 -0.0023 -0.0018 18.5883 38.3626 90.5194 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.5351 38.2940 90.5024 107.6962 175.0241 180.4553 202.9361 249.9276 264.5886 286.4846 388.4566 451.2861 544.1882 626.7776 718.1489 785.9849 811.5171 885.2511 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