Gaussian 09 GINC-KIMIK2065 CBGUSER 000082734 EM64L-G09RevD.01 12-Jun-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 138.124 0 1 AuxInfo=1/0/N:9,5,7,6,8,4,3,2,1/CRV:4.3,5.3,7.1,9.1/rA:16S1OO1NCC3CC3CHHHHHHH/rB:;;;s4;s3s4;s2s6;s1s2s4;s5;s5;s5;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11923.inp" -scrdir="/scratch/" chk=000082734.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 000082734 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 32 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 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 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 1 2 2 3 4 4 4 5 5 5 6 7 7 9 9 9 8 7 8 6 5 6 8 9 10 11 7 12 13 14 15 16 1.6583 1.4299 1.3611 1.2219 1.4552 1.3695 1.3578 1.5193 1.0956 1.0942 1.4982 1.0923 1.0924 1.0946 1.0951 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 7 5 5 6 4 4 4 9 9 10 3 3 4 2 2 2 6 6 12 1 1 2 5 5 5 14 14 15 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 8 6 8 8 9 10 11 10 11 11 4 7 7 6 12 13 12 13 13 2 4 4 14 15 16 15 16 16 108.6755 123.6351 126.5677 109.7972 111.1812 108.5213 109.8737 109.1569 109.9551 108.0825 128.852 124.3424 106.8055 103.8805 109.6377 109.6288 110.9395 110.9346 111.5424 118.1263 131.0323 110.8413 111.3623 111.0109 110.3236 107.6647 108.1823 108.1739 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 7 7 6 6 6 8 8 8 5 5 8 8 5 5 6 6 4 4 4 10 10 10 11 11 11 3 3 3 4 4 4 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 5 5 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 6 12 13 1 4 9 10 11 9 10 11 3 7 3 7 1 2 1 2 14 15 16 14 15 16 14 15 16 2 12 13 2 12 13 0.0177 -118.6052 118.6307 -179.9737 -0.0213 -90.0029 30.0613 148.0416 89.9769 -149.9589 -31.9786 0.0468 179.9789 -179.936 -0.0038 -0.022 -179.9664 179.9601 0.0157 -60.5692 59.3824 179.2868 179.7441 -60.3043 59.6001 61.3389 -178.7095 -58.8051 179.9276 -62.3481 62.216 -0.0085 117.7158 -117.7201 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 88 100 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= 2628 NPrTT= 13089 LenC2= 2524 LenP2D= 9031. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 3.61D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00510 0.00690 0.01133 0.01562 0.01660 0.02131 0.03683 0.04425 0.05438 0.05606 0.05835 0.06078 0.07162 0.09550 0.10933 0.11352 0.12811 0.15956 0.16001 0.16096 0.22063 0.22971 0.23701 0.24355 0.25037 0.25480 0.29995 0.31267 0.33601 0.34201 0.34263 0.34280 0.34333 0.34506 0.34548 0.35235 0.38208 0.43338 0.46538 0.49456 0.52522 0.94705 RFO step: Lambda=-3.30296057D-06. 1 2 3 0.00198162 0.00000419 0.00000000 0.00000367 0.00000197 0.00000197 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 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 3.16301 2.81655 2.65736 2.36482 2.79490 2.66963 2.65981 2.91213 2.08543 2.08579 2.88870 2.08357 2.08341 2.08475 2.08489 2.08701 1.90614 2.14777 2.16639 1.96860 1.95552 1.85931 1.86908 1.93293 1.93330 1.91104 2.20510 2.24445 1.83358 1.82938 1.89722 1.89756 1.95621 1.95658 1.92301 2.15494 2.24116 1.88702 1.93468 1.93764 1.90974 1.90585 1.88758 1.88705 0.00586 -2.08864 2.10097 3.13080 0.00065 -1.59659 0.51973 2.56338 1.51148 -2.65539 -0.61173 -0.02961 3.12268 -3.14110 0.01119 0.03487 -3.11890 -3.13720 -0.00778 -1.06627 1.05521 3.13665 -3.13960 -1.01812 1.06332 1.01966 3.14115 -1.06060 -3.14058 -1.08586 1.08730 -0.01001 2.04470 -2.06532 0.00028 -0.00014 -0.00013 0.00013 -0.00016 -0.00034 -0.00044 0.00004 0.00010 0.00000 0.00026 0.00000 0.00003 0.00009 0.00012 0.00000 -0.00024 0.00001 0.00010 -0.00011 0.00009 0.00004 0.00001 -0.00007 -0.00003 -0.00004 0.00023 -0.00025 0.00002 -0.00003 0.00003 -0.00003 -0.00004 0.00010 -0.00003 -0.00030 -0.00006 0.00036 0.00005 0.00000 0.00011 -0.00007 -0.00006 -0.00005 -0.00001 0.00004 0.00007 0.00018 -0.00009 -0.00004 -0.00004 -0.00006 -0.00002 -0.00002 -0.00004 0.00007 -0.00016 0.00005 -0.00018 -0.00014 0.00016 -0.00012 0.00018 0.00003 -0.00001 0.00000 -0.00003 -0.00008 -0.00007 0.00009 0.00004 0.00005 -0.00013 -0.00014 -0.00013 0.00011 0.00010 0.00011 0.00042 -0.00117 -0.00028 -0.00003 -0.00048 0.00031 0.00008 -0.00001 0.00011 0.00013 0.00115 0.00012 0.00019 0.00012 0.00013 0.00002 0.00037 0.00008 0.00008 -0.00012 0.00025 0.00003 -0.00013 0.00002 -0.00007 -0.00010 -0.00002 0.00040 -0.00036 0.00003 0.00060 0.00036 -0.00052 0.00000 -0.00040 0.00037 -0.00045 0.00010 -0.00006 0.00004 -0.00014 -0.00002 0.00008 0.00010 -0.00077 -0.00048 -0.00056 0.00337 -0.00151 0.00188 0.00207 0.00190 0.00343 0.00362 0.00345 0.00309 -0.00246 0.00169 -0.00386 -0.00311 0.00208 -0.00170 0.00349 0.00010 0.00006 0.00012 -0.00012 -0.00016 -0.00009 0.00005 0.00001 0.00007 -0.00301 -0.00254 -0.00346 0.00270 0.00318 0.00225 0.00005 0.00085 -0.00008 0.00005 0.00015 -0.00093 -0.00088 0.00010 0.00007 -0.00019 -0.00075 -0.00014 -0.00018 0.00005 0.00007 -0.00007 -0.00100 -0.00003 0.00029 -0.00028 0.00018 0.00072 0.00064 -0.00054 -0.00018 -0.00078 0.00088 -0.00131 0.00045 0.00002 -0.00054 -0.00033 0.00019 0.00035 0.00025 -0.00132 0.00051 0.00082 0.00032 -0.00010 0.00087 -0.00061 -0.00020 -0.00029 0.00070 0.00073 0.00095 0.00016 -0.00088 -0.00464 -0.00472 -0.00495 -0.00548 -0.00556 -0.00579 0.00007 -0.00103 0.00082 -0.00028 0.00042 0.00151 -0.00035 0.00074 0.00067 0.00004 0.00018 0.00000 -0.00063 -0.00049 0.00148 0.00085 0.00098 -0.00141 -0.00195 -0.00120 -0.00025 -0.00079 -0.00005 0.00047 -0.00032 -0.00036 0.00002 -0.00034 -0.00062 -0.00079 0.00009 0.00018 -0.00006 0.00040 -0.00003 0.00000 0.00017 0.00020 -0.00004 -0.00063 0.00005 0.00037 -0.00040 0.00043 0.00075 0.00051 -0.00052 -0.00025 -0.00088 0.00086 -0.00091 0.00009 0.00005 0.00006 0.00003 -0.00033 0.00035 -0.00015 -0.00094 0.00007 0.00092 0.00026 -0.00006 0.00073 -0.00064 -0.00012 -0.00019 -0.00007 0.00025 0.00038 0.00352 -0.00239 -0.00275 -0.00265 -0.00304 -0.00205 -0.00194 -0.00234 0.00316 -0.00350 0.00252 -0.00414 -0.00270 0.00358 -0.00205 0.00423 0.00077 0.00010 0.00030 -0.00012 -0.00078 -0.00059 0.00153 0.00086 0.00105 -0.00442 -0.00449 -0.00467 0.00245 0.00238 0.00220 3.16347 2.81623 2.65701 2.36484 2.79456 2.66901 2.65902 2.91222 2.08561 2.08573 2.88910 2.08354 2.08341 2.08492 2.08509 2.08697 1.90551 2.14782 2.16677 1.96820 1.95595 1.86006 1.86958 1.93242 1.93305 1.91015 2.20597 2.24354 1.83367 1.82943 1.89728 1.89759 1.95588 1.95693 1.92286 2.15400 2.24123 1.88794 1.93494 1.93758 1.91046 1.90521 1.88746 1.88686 0.00579 -2.08838 2.10135 3.13432 -0.00174 -1.59934 0.51708 2.56034 1.50943 -2.65733 -0.61407 -0.02645 3.11919 -3.13859 0.00705 0.03217 -3.11532 -3.13925 -0.00355 -1.06550 1.05531 3.13694 -3.13972 -1.01890 1.06273 1.02119 -3.14118 -1.05955 3.13819 -1.09034 1.08263 -0.00756 2.04709 -2.06312 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000438 0.000132 0.007458 0.001982 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.467566e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 2 3 4 4 4 5 5 5 6 7 7 9 9 9 8 7 8 6 5 6 8 9 10 11 7 12 13 14 15 16 1.6738 1.4905 1.4062 1.2514 1.479 1.4127 1.4075 1.541 1.1036 1.1038 1.5286 1.1026 1.1025 1.1032 1.1033 1.1044 -DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 7 5 5 6 4 4 4 9 9 10 3 3 4 2 2 2 6 6 12 1 1 2 5 5 5 14 14 15 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 8 6 8 8 9 10 11 10 11 11 4 7 7 6 12 13 12 13 13 2 4 4 14 15 16 15 16 16 109.2137 123.0582 124.1252 112.7924 112.0431 106.5304 107.0902 110.749 110.7702 109.4943 126.3432 128.5973 105.0562 104.8155 108.7029 108.7221 112.0826 112.104 110.1802 123.4691 128.4089 108.1183 110.849 111.0187 109.4198 109.1972 108.1505 108.1198 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-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 = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 8 8 8 7 7 6 6 6 8 8 8 5 5 8 8 5 5 6 6 4 4 4 10 10 10 11 11 11 3 3 3 4 4 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 7 7 7 8 8 5 5 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 6 12 13 1 4 9 10 11 9 10 11 3 7 3 7 1 2 1 2 14 15 16 14 15 16 14 15 16 2 12 13 2 12 0.336 -119.6702 120.3769 179.3817 0.0371 -91.4777 29.7783 146.8709 86.6016 -152.1424 -35.0498 -1.6966 178.9166 -179.972 0.6412 1.998 -178.6998 -179.748 -0.4458 -61.0929 60.4593 179.7166 -179.886 -58.3338 60.9236 58.4225 -180.0254 -60.768 180.0582 -62.2151 62.2976 -0.5738 117.153 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138.124 AuxInfo=1/0/N:9,5,7,6,8,4,3,2,1/CRV:4.3,5.3,7.1,9.1/rA:16S1OO1NCC3CC3CHHHHHHH/rB:;;;s4;s3s4;s2s6;s1s2s4;s5;s5;s5;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;; 0.000000 2.594373 0.000000 5.016004 3.485662 0.000000 2.747694 2.238579 2.338402 0.000000 3.314435 3.646441 2.953566 1.455239 0.000000 3.862496 2.305944 1.221882 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-0.41538 0.07344 -0.46712 -0.51345 -0.64888 0.34021 0.32357 -0.94818 2.32923 0.32272 0.06000 -0.26946 -0.12467 0.06488 0.05116 0.00922 0.01278 -0.00271 -0.08788 -0.03245 -0.02356 -0.08126 0.00005 -0.13348 0.00410 0.00043 0.00860 -0.01761 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 N 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 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 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 N 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 0.74104 1.22736 0.97740 1.00910 1.07503 0.84357 1.80873 1.78986 1.79796 0.20950 0.21325 0.21194 0.82853 0.57877 0.67777 0.90855 0.26343 0.73639 1.13237 0.85923 0.95956 0.86683 1.16817 0.99696 1.27743 0.33718 0.11032 0.42530 1.13248 0.85919 0.97645 0.83635 1.22258 1.14824 1.02596 0.34007 0.28211 0.35426 1.15913 0.83101 0.83677 0.63914 1.00740 1.00068 1.12631 0.08639 -0.01217 0.39644 1.17425 0.81431 0.73773 0.61434 0.76697 0.96668 0.93158 0.05374 0.18341 0.11861 1.17441 0.81405 0.79278 0.19242 0.92043 0.86202 0.76602 0.08681 0.07231 0.15209 1.17425 0.81405 0.75219 0.62790 0.90210 0.76081 1.00273 0.10073 0.06118 0.24110 1.17446 0.81412 0.79935 0.42829 0.79695 0.95247 0.79250 0.19560 0.00578 0.23078 1.17419 0.81439 0.72747 0.66944 0.91511 0.93983 0.88042 0.18798 0.21383 0.14018 0.51250 0.23797 0.51107 0.23156 0.50986 0.21751 0.50998 0.21862 0.51149 0.24489 0.51285 0.24934 0.51199 0.25490 -1.4744 -1.5409 -0.0247 2.1329 -60.1942 -70.4990 -57.7265 -12.1953 -0.3191 1.1619 2.6124 -7.6925 5.0801 -12.1953 -0.3191 1.1619 -30.8020 -56.1249 -0.8275 3.9778 -26.4641 3.1013 -3.6278 -22.7107 -2.8278 -0.3407 -779.3927 -975.8162 -124.8162 -73.7613 -8.6067 -76.1101 -4.0726 -11.8289 -4.0675 -282.2848 -146.3933 -166.3962 0.5419 -2.5132 -16.5136 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138.124 AuxInfo=1/0/N:9,5,7,6,8,4,3,2,1/CRV:4.3,5.3,7.1,9.1/rA:16S1OO1NCC3CC3CHHHHHHH/rB:;;;s4;s3s4;s2s6;s1s2s4;s5;s5;s5;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;; 0.000000 2.715715 0.000000 5.117244 3.617973 0.000000 2.776678 2.278061 2.378470 0.000000 3.278569 3.702722 2.970324 1.478997 0.000000 3.975023 2.392355 1.251409 1.412707 2.542176 0.000000 3.976383 1.490456 2.507886 2.335464 3.771073 1.528632 0.000000 1.673791 1.406217 3.550138 1.407513 2.550336 2.348918 2.361864 0.000000 3.851023 4.478179 3.680985 2.504592 1.541031 3.395117 4.566401 3.362412 0.000000 4.265776 4.322720 2.611606 2.081842 1.103563 2.630357 4.060369 3.365467 2.190343 0.000000 2.878932 3.996301 3.916931 2.089300 1.103751 3.351493 4.373955 2.679840 2.190753 1.802521 0.000000 4.618145 2.119211 2.913419 3.084434 4.462640 2.195371 1.102579 3.090010 5.457902 4.584350 4.968178 0.000000 4.628427 2.119393 2.914137 3.092804 4.460945 2.195571 1.102493 3.094929 4.958571 4.777053 5.177028 1.808276 0.000000 3.321964 4.326866 4.380231 2.787413 2.191339 3.835204 4.714278 3.182792 1.103203 3.108005 2.533703 5.685737 5.029869 0.000000 4.576209 4.632629 3.271673 2.785130 2.193541 3.229133 4.429003 3.779990 1.103279 2.535347 3.109938 5.357803 4.621425 1.798533 0.000000 4.595734 5.514405 4.456539 3.447862 2.173983 4.338969 5.600716 4.322246 1.104399 2.528124 2.527530 6.436547 6.029905 1.787691 1.787405 0.000000 1.7782282 1.2961171 0.8025822 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= 111 111 111 111 111 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 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= 2628 NPrTT= 13089 LenC2= 2514 LenP2D= 8971. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 4.14D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 111 111 111 111 111 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -797.228590319615 -797.274931962770 -0.046341643155 -797.346861741983 -0.071929779214 -796.946759711486 0.400102030497 -797.380778456427 -0.434018744941 -797.415791615762 -0.035013159335 -797.416752654640 -0.000961038877 -797.416868909356 -0.000116254717 -797.416876407972 -0.000007498616 -797.416877152054 -0.000000744082 -797.416923363365 -0.000046211311 -797.416923437034 -0.000000073670 -797.416923402519 0.000000034516 -797.416923469762 -0.000000067243 -797.416923474820 -0.000000005058 -797.416923475039 -0.000000000219 -797.416923475038 0.000000000002 -797.416923475042 -0.000000000004 -797.416923475 18 7.954049844045e+02 -2.951704303095e+03 8.228753905698e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21031999. IVT= 57558 IEndB= 57558 NGot= 402653184 MDV= 382570671 LenX= 382570671 LenY= 382557686 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.80089118e-01 -6.06250415e-01 -9.73427621e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 -0.007415627 0.020472986 0.003393697 0.029447732 0.002157288 -0.006302858 -0.037460014 -0.033620394 0.005541381 -0.018624740 0.002602371 0.010202550 -0.009055999 0.003800205 0.002433072 0.014482822 -0.017159971 -0.004892353 0.003971210 -0.016956155 -0.002294538 0.018287103 0.048459411 -0.000545027 -0.002621408 0.001207436 -0.008626324 0.000894119 -0.005971646 0.003496395 0.005552828 0.004458039 0.003335307 0.004398545 -0.006061124 0.002297100 0.002991111 -0.005488381 -0.004746272 0.002572135 0.005422973 -0.002245419 -0.001884656 -0.005319578 -0.002577853 -0.005535161 0.001996540 0.001531142 0.048459411 0.013286965 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -797.430678122188 -797.430751311740 -0.000073189553 -797.430739076045 0.000012235696 -797.430754673619 -0.000015597575 -797.430755213971 -0.000000540352 -797.430755268220 -0.000000054249 -797.430755283490 -0.000000015270 -797.430755284017 -0.000000000527 -797.430755284224 -0.000000000207 -797.430755284230 -0.000000000006 -797.430755284242 -0.000000000012 -797.430755284 11 7.946179712463e+02 -2.929701711999e+03 8.124710537770e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21031182. IVT= 57558 IEndB= 57558 NGot= 402653184 MDV= 382570671 LenX= 382570671 LenY= 382557686 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.067154 -18.841556 -18.787123 -14.088849 -10.052191 -10.047758 -9.997547 -9.960679 -9.904746 -7.669217 -5.692742 -5.686062 -5.679471 -1.042834 -0.991691 -0.901829 -0.752722 -0.723426 -0.674800 -0.615719 -0.592098 -0.536515 -0.487919 -0.478656 -0.445334 -0.418447 -0.406474 -0.401859 -0.369451 -0.366595 -0.360051 -0.351977 -0.344327 -0.326940 -0.270586 -0.252288 -0.231437 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0.32198 -0.28498 0.10449 -0.08417 -0.32072 -1.02815 -0.48404 0.27835 -0.33843 -0.58123 -0.98711 0.18271 -0.20832 0.25068 2.33863 0.14760 0.09335 -0.20350 -0.23922 0.05333 0.05029 0.00967 0.00522 0.00342 -0.08227 -0.03991 -0.01743 -0.08532 0.00512 -0.13503 -0.00280 0.00004 0.00747 -0.01645 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 N 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 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 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 N 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 0.74106 1.22734 0.97768 1.00900 1.07870 0.85298 1.80897 1.78867 1.79805 0.20936 0.21337 0.21193 0.83246 0.56434 0.67844 0.91118 0.25285 0.74164 1.13249 0.85916 0.96387 0.89374 1.15046 0.96632 1.27338 0.35460 0.14277 0.44070 1.13255 0.85913 0.98045 0.85179 1.18689 1.15533 1.02608 0.33433 0.30845 0.36301 1.15926 0.83097 0.83480 0.68571 0.98682 0.97441 1.11361 0.12459 0.01899 0.41312 1.17433 0.81430 0.73808 0.62931 0.75767 0.95600 0.92073 0.05646 0.17518 0.12269 1.17454 0.81413 0.79298 0.22531 0.90119 0.83976 0.74816 0.07260 0.06506 0.15761 1.17437 0.81407 0.74957 0.66173 0.88940 0.73097 0.99312 0.10350 0.06249 0.23177 1.17462 0.81415 0.79942 0.45516 0.77312 0.92939 0.77245 0.18327 -0.00350 0.23140 1.17423 0.81441 0.72692 0.67850 0.90737 0.93312 0.87313 0.18513 0.21267 0.14319 0.50955 0.24342 0.50772 0.24356 0.50480 0.22318 0.50500 0.22453 0.50785 0.25222 0.50930 0.25674 0.50815 0.26294 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S O O N C C C C C H H H H H H H 0.101974 -0.177478 -0.198018 -0.142281 -0.344748 0.208662 -0.410977 -0.129489 -0.648691 0.247034 0.248724 0.272024 0.270470 0.239926 0.233958 0.228910 0.00000 -4.32448432e-01 -5.69707505e-01 -3.82781693e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0992 -1.4481 -0.0973 1.8206 -60.2890 -69.5305 -58.2553 -12.2733 -0.0328 1.5329 2.4026 -6.8389 4.4363 -12.2733 -0.0328 1.5329 -24.9365 -56.2370 -1.0059 7.4547 -27.3271 2.7768 -2.0207 -23.1259 -3.4606 -0.1599 -780.6902 -1024.5910 -128.2605 -65.7375 -5.3719 -72.6362 2.6700 -9.9725 -0.0186 -290.9074 -147.5464 -175.7087 1.9995 -1.2201 -13.5253 0 -797.4307553 2.927E-9 3.007E-4 1.7862807,-5.084529,3.2982483,-9.1248888,-0.0244101,1.1397083 C01 [X(C5H7N1O2S1)] -0.4324484 -0.5697075 -0.0382782 @ 0.000053574 0.000283038 -0.000157938 0.000079006 0.000210232 -0.000224602 0.000002793 -0.000214993 -0.000312994 0.000103663 0.000250535 -0.000420062 0.000474115 -0.000130398 -0.000281478 -0.000218506 0.000622542 0.000979895 0.000081592 0.000079515 -0.000364428 -0.000286594 -0.001105848 0.000577000 -0.000124749 0.000111195 0.000338281 -0.000145848 -0.000002559 0.000061844 -0.000100840 -0.000050162 0.000086744 -0.000034206 -0.000006942 0.000018571 0.000101506 -0.000021143 -0.000009403 0.000028702 0.000035242 -0.000109178 0.000001961 -0.000066748 -0.000104644 -0.000016169 0.000006492 -0.000077607 138.124 AuxInfo=1/0/N:9,5,7,6,8,4,3,2,1/CRV:4.3,5.3,7.1,9.1/rA:16S1OO1NCC3CC3CHHHHHHH/rB:;;;s4;s3s4;s2s6;s1s2s4;s5;s5;s5;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000082734 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C5H7NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 138.124 0 1 AuxInfo=1/0/N:9,5,7,6,8,4,3,2,1/CRV:4.3,5.3,7.1,9.1/rA:16S1OO1NCC3CC3CHHHHHHH/rB:;;;s4;s3s4;s2s6;s1s2s4;s5;s5;s5;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8272.inp" -scrdir="/scratch/" chk=000082734-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000082734 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 32 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 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 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| 0.001117 0.000306 0.024758 0.009557 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -7.169417e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 525.1819775736 112 256 112 38 38 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 0 138.124 AuxInfo=1/0/N:9,5,7,6,8,4,3,2,1/CRV:4.3,5.3,7.1,9.1/rA:16S1OO1NCC3CC3CHHHHHHH/rB:;;;s4;s3s4;s2s6;s1s2s4;s5;s5;s5;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;; 0.000000 2.715714 0.000000 5.117244 3.617972 0.000000 2.776678 2.278061 2.378470 0.000000 3.278568 3.702722 2.970324 1.478997 0.000000 3.975023 2.392354 1.251409 1.412706 2.542176 0.000000 3.976383 1.490456 2.507886 2.335464 3.771072 1.528632 0.000000 1.673791 1.406216 3.550138 1.407513 2.550337 2.348918 2.361864 0.000000 3.851023 4.478179 3.680985 2.504592 1.541030 3.395117 4.566401 3.362412 0.000000 4.265776 4.322720 2.611606 2.081842 1.103563 2.630357 4.060369 3.365467 2.190343 0.000000 2.878932 3.996301 3.916932 2.089301 1.103751 3.351494 4.373955 2.679840 2.190753 1.802521 0.000000 4.618144 2.119211 2.913418 3.084434 4.462639 2.195370 1.102579 3.090010 5.457901 4.584350 4.968178 0.000000 4.628427 2.119393 2.914137 3.092805 4.460945 2.195571 1.102494 3.094929 4.958572 4.777054 5.177029 1.808276 0.000000 3.321965 4.326865 4.380231 2.787414 2.191339 3.835204 4.714278 3.182792 1.103203 3.108004 2.533702 5.685736 5.029869 0.000000 4.576209 4.632629 3.271673 2.785130 2.193541 3.229133 4.429002 3.779991 1.103279 2.535347 3.109938 5.357803 4.621425 1.798533 0.000000 4.595734 5.514404 4.456539 3.447862 2.173982 4.338969 5.600715 4.322247 1.104399 2.528124 2.527530 6.436546 6.029905 1.787691 1.787405 0.000000 C5H7NO2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138.124 AuxInfo=1/0/N:9,5,7,6,8,4,3,2,1/CRV:4.3,5.3,7.1,9.1/rA:16S1OO1NCC3CC3CHHHHHHH/rB:;;;s4;s3s4;s2s6;s1s2s4;s5;s5;s5;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;; 1.7782285 1.2961173 0.8025824 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= 2628 NPrTT= 13089 LenC2= 2514 LenP2D= 8971. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 4.14D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 110 110 110 111 111 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -797.241833247790 -797.278091462180 -0.036258214391 -797.347236967787 -0.069145505607 -796.932317183739 0.414919784048 -797.397099791572 -0.464782607832 -797.428941447913 -0.031841656342 -797.430433454154 -0.001492006240 -797.430667334476 -0.000233880323 -797.430679188687 -0.000011854211 -797.430681433033 -0.000002244346 -797.430739488952 -0.000058055919 -797.430739472599 0.000000016352 -797.430739525524 -0.000000052924 -797.430739619232 -0.000000093708 -797.430739636470 -0.000000017237 -797.430739637081 -0.000000000611 -797.430739637106 -0.000000000025 -797.430739637118 -0.000000000012 -797.430739637117 0.000000000001 -797.430739637 19 7.946180718054e+02 -2.929702054376e+03 8.124712653594e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=21031366. IVT= 57742 IEndB= 57742 NGot= 939524096 MDV= 919441399 LenX= 919441399 LenY= 919428414 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= 6328 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= 939523820 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=21022182. 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= 6328 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= 5.51D-15 1.96D-09 XBig12= 3.73D+02 1.61D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 5.51D-15 1.96D-09 XBig12= 1.22D+02 2.64D+00. 48 vectors produced by pass 2 Test12= 5.51D-15 1.96D-09 XBig12= 1.19D+00 1.52D-01. 48 vectors produced by pass 3 Test12= 5.51D-15 1.96D-09 XBig12= 9.55D-04 4.94D-03. 32 vectors produced by pass 4 Test12= 5.51D-15 1.96D-09 XBig12= 2.10D-07 6.20D-05. 7 vectors produced by pass 5 Test12= 5.51D-15 1.96D-09 XBig12= 1.24D-11 5.44D-07. 2 vectors produced by pass 6 Test12= 5.51D-15 1.96D-09 XBig12= 2.45D-15 9.23D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 233 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 82.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 118.565 -7.154 80.378 1.410 -3.613 49.026 289.852 -21.269 131.019 3.823 -12.409 75.085 (Enter /mnt/data/applications/G09/g09/l716.exe) PT350.700S 2017-06-12T17:30:37.000+02:00 -88.06714 -18.84156 -18.78712 -14.08885 -10.05218 -10.04776 -9.99755 -9.96068 -9.90475 -7.66920 -5.69273 -5.68605 -5.67946 -1.04284 -0.99169 -0.90183 -0.75272 -0.72343 -0.67480 -0.61572 -0.59210 -0.53652 -0.48792 -0.47866 -0.44533 -0.41845 -0.40647 -0.40186 -0.36945 -0.36659 -0.36005 -0.35198 -0.34433 -0.32694 -0.27059 -0.25229 -0.23143 -0.20895 -0.10084 -0.04462 0.00295 0.05942 0.06599 0.08045 0.08934 0.10703 0.11671 0.12925 0.14426 0.14802 0.16429 0.17178 0.18298 0.19221 0.21243 0.23367 0.24052 0.24819 0.26628 0.27452 0.28482 0.30213 0.31241 0.33403 0.34265 0.37224 0.37652 0.38368 0.43106 0.47010 0.48082 0.51556 0.54817 0.57707 0.60566 0.61118 0.63587 0.70034 0.72176 0.76723 0.78881 0.79814 0.80986 0.84072 0.87901 0.91814 0.92862 0.99655 1.04884 1.05619 1.06987 1.07368 1.07716 1.12023 1.23415 1.23822 1.38539 1.62997 1.64909 5.11454 5.14603 5.18105 7.36955 22.34746 22.38044 22.49405 22.52537 22.60495 31.43204 41.46477 41.50380 191.60573 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S O O N C C C C C H H H H H H H 0.101891 -0.177481 -0.198001 -0.142307 -0.344650 0.208616 -0.410980 -0.129369 -0.648683 0.247025 0.248681 0.272026 0.270465 0.239910 0.233953 0.228905 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 S O O N C C C C C 0.101891 -0.177481 -0.198001 -0.142307 0.151056 0.208616 0.131511 -0.129369 0.054085 0.00000 6.69404525e-01 2.52948497e-01 3.06274874e-02 1.18565062e+02 -7.15414749e+00 8.03782361e+01 1.41022425e+00 -3.61332989e+00 4.90260102e+01 -13.2134 -9.1399 -0.0031 -0.0029 -0.0026 11.5190 43.9880 97.5645 147.7186 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 43.2054 97.5620 147.7048 186.0383 196.2996 257.6002 299.8625 402.7354 477.5406 515.8203 538.8548 623.0490 649.9245 661.2709 775.0890 897.0297 932.2643 950.2726 986.6978 1040.4500 1082.0927 1103.4152 1128.9301 1155.1279 1267.1981 1292.0606 1321.1990 1347.6936 1372.2195 1390.3940 1442.3283 1454.5678 1471.5529 1480.8604 1674.5974 2997.3907 3025.6674 3038.3220 3086.0591 3097.3405 3107.4456 3112.3526 2.6542 7.0251 4.2958 2.9705 1.2738 3.4584 2.9280 4.1871 11.3979 4.6688 3.9825 7.0373 4.0039 8.6790 1.2535 3.6878 6.8581 2.4622 1.9078 4.1601 3.6601 2.5550 1.0923 2.2653 2.0593 1.5912 3.2141 1.6797 1.6412 1.2147 1.0804 1.1114 1.0425 1.0521 11.6399 1.0354 1.0595 1.0575 1.1036 1.0992 1.1081 1.1038 0.0029 0.0394 0.0552 0.0606 0.0289 0.1352 0.1551 0.4001 1.5314 0.7319 0.6813 1.6095 0.9965 2.2360 0.4437 1.7484 3.5118 1.3100 1.0943 2.6533 2.5251 1.8328 0.8202 1.7809 1.9483 1.5651 3.3055 1.7975 1.8208 1.3836 1.3242 1.3854 1.3301 1.3594 19.2317 5.4806 5.7146 5.7515 6.1925 6.2131 6.3042 6.2997 0.1545 6.2711 0.2149 14.7167 1.1977 3.4273 5.3926 1.9763 0.2043 17.7247 1.7370 4.0364 7.2732 11.0888 19.4461 23.2969 42.4245 16.5253 0.7546 62.3099 10.9762 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