Gaussian 09 GINC-KIMIK2073 CBGUSER 000102941 EM64L-G09RevD.01 30-Jul-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 148.13869999999997 0 1 AuxInfo=1/0/N:10,9,6,5,8,4,7,3,2,1/CRV:1.3,5.3,7.3,8.1/rA:20SOO1CCCC3C3CC3HHHHHHHHHH/rB:;;s1;s1s4;s2s4;s2s3;s7;s8;s8;s4;s5;s5;s6;s6;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24720.inp" -scrdir="/scratch/" chk=000102941.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 000102941 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 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 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 2 2 3 4 4 4 5 5 6 6 7 8 8 9 9 9 10 10 4 5 6 7 7 5 6 11 12 13 14 15 8 9 10 16 17 18 19 20 1.7113 1.7251 1.4316 1.3609 1.2227 1.4792 1.5138 1.082 1.0825 1.0825 1.0975 1.0969 1.4896 1.498 1.341 1.0949 1.095 1.0954 1.0857 1.085 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 6 1 1 5 5 6 1 1 4 4 12 2 2 2 4 4 14 2 2 3 7 7 9 8 8 8 16 16 17 8 8 19 2 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 7 6 11 6 11 11 12 13 12 13 13 4 14 15 14 15 15 3 8 8 9 10 10 16 17 18 17 18 18 19 20 20 115.694 115.3193 117.845 118.5532 117.8272 113.8475 115.6717 115.6248 119.1751 118.2624 114.5727 109.0141 109.8207 108.2373 112.9099 108.2285 108.5138 125.8816 109.5619 124.5565 120.3182 117.3148 122.367 110.567 110.5687 111.9245 108.7235 107.4539 107.4667 120.8282 122.6803 116.4916 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 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 7 7 7 6 6 6 6 11 11 1 1 1 5 5 5 11 11 11 2 2 3 3 7 7 7 10 10 10 7 7 9 9 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 8 8 8 8 8 8 8 8 8 8 6 6 6 7 7 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 10 10 10 10 4 14 15 3 8 12 13 12 13 2 14 15 2 14 15 2 14 15 9 10 9 10 16 17 18 16 17 18 19 20 19 20 179.9998 -55.814 62.4896 0.0048 -179.9455 -0.2085 147.0245 -144.081 3.152 105.4967 -16.847 -136.9875 179.5301 57.1864 -62.9541 -35.2254 -157.5691 82.2904 -0.0488 179.9489 -179.9999 -0.0022 -60.2095 60.2547 -179.9687 119.793 -119.7428 0.0338 179.9977 0.0058 -0.0047 -179.9967 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 94 120 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 20 20 20 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= 3570 NPrTT= 17630 LenC2= 3314 LenP2D= 11345. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.66D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00073 0.00370 0.00791 0.00905 0.01432 0.02209 0.02408 0.02855 0.03010 0.03088 0.05086 0.05515 0.05804 0.05822 0.07221 0.07302 0.11167 0.11522 0.12851 0.13854 0.15881 0.15945 0.15991 0.16007 0.16019 0.16056 0.16261 0.18616 0.21489 0.22895 0.24943 0.25004 0.25064 0.25631 0.26860 0.28856 0.31792 0.32653 0.33891 0.33993 0.34165 0.34230 0.34248 0.34424 0.35313 0.35429 0.35635 0.35711 0.35738 0.35897 0.41622 0.52576 0.57452 0.95352 RFO step: Lambda=-5.80008794D-08. 1 2 3 0.00159196 0.00000124 0.00000000 0.00000089 0.00000015 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 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 3.63486 3.61728 2.80709 2.65383 2.37419 2.83742 2.84681 2.07006 2.06977 2.06633 2.08788 2.09408 2.83435 2.86176 2.57385 2.08737 2.08774 2.08440 2.06963 2.07015 2.01178 2.04978 1.95965 2.07465 2.05307 2.00783 1.99334 1.99688 2.06606 2.06452 2.01178 1.87453 1.90658 1.89396 1.95094 1.94277 1.89403 2.13251 1.93830 2.21238 2.07598 2.04215 2.16505 1.93744 1.93857 1.93196 1.85616 1.89956 1.89798 2.11779 2.10384 2.06156 2.98250 -1.18158 0.88041 -0.01132 3.12916 -0.05879 2.51227 -2.61620 -0.04514 1.40587 -0.68519 -2.80642 2.75090 0.65984 -1.46138 -0.96030 -3.05136 1.11060 -0.01541 3.13015 3.12500 -0.01262 -1.01847 1.04289 -3.13000 2.11885 -2.10298 0.00732 3.13847 -0.00105 0.00108 -3.13845 0.00002 0.00003 -0.00002 -0.00001 -0.00014 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00001 -0.00002 0.00002 -0.00003 0.00001 -0.00001 -0.00001 -0.00003 0.00000 0.00003 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00003 -0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00006 0.00024 0.00013 0.00003 -0.00020 -0.00012 -0.00003 0.00002 -0.00002 -0.00004 0.00000 -0.00004 0.00007 0.00001 -0.00002 0.00000 -0.00001 0.00003 0.00002 -0.00001 0.00013 0.00049 -0.00040 0.00027 -0.00021 -0.00015 -0.00045 0.00010 -0.00015 0.00008 0.00026 -0.00001 -0.00014 -0.00005 0.00003 0.00003 0.00013 0.00007 -0.00003 -0.00004 0.00012 0.00002 -0.00014 0.00003 0.00005 -0.00004 0.00004 -0.00006 -0.00003 -0.00002 0.00010 -0.00008 -0.00086 -0.00092 -0.00087 -0.00011 0.00001 -0.00107 -0.00061 -0.00087 -0.00041 0.00129 0.00145 0.00124 0.00177 0.00193 0.00172 0.00155 0.00171 0.00150 -0.00022 -0.00019 -0.00009 -0.00007 -0.00035 -0.00025 -0.00027 -0.00038 -0.00028 -0.00030 0.00001 0.00001 0.00003 0.00004 0.00014 0.00011 -0.00009 0.00000 -0.00002 0.00010 -0.00006 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00011 0.00001 -0.00012 -0.00004 -0.00008 0.00015 -0.00011 -0.00007 -0.00001 -0.00001 0.00011 0.00012 0.00005 0.00002 -0.00010 -0.00015 0.00006 0.00017 -0.00015 -0.00002 -0.00003 -0.00002 0.00006 -0.00003 0.00002 -0.00001 -0.00002 0.00000 0.00003 0.00003 0.00004 -0.00006 -0.00042 -0.00044 -0.00032 0.00027 0.00031 -0.00014 0.00006 -0.00024 -0.00004 0.00021 0.00013 0.00022 0.00018 0.00010 0.00020 0.00021 0.00013 0.00023 0.00002 -0.00018 0.00006 -0.00013 -0.00034 -0.00036 -0.00031 -0.00013 -0.00015 -0.00011 0.00035 -0.00011 0.00015 -0.00032 0.00008 0.00035 0.00005 0.00003 -0.00022 -0.00002 -0.00009 0.00002 -0.00002 -0.00004 0.00000 -0.00003 0.00008 -0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00023 0.00050 -0.00052 0.00024 -0.00029 0.00000 -0.00055 0.00002 -0.00015 0.00007 0.00037 0.00011 -0.00009 -0.00002 -0.00007 -0.00012 0.00019 0.00024 -0.00019 -0.00005 0.00009 -0.00001 -0.00008 0.00000 0.00008 -0.00004 0.00002 -0.00006 0.00000 0.00001 0.00013 -0.00014 -0.00128 -0.00135 -0.00118 0.00016 0.00032 -0.00120 -0.00055 -0.00111 -0.00045 0.00149 0.00158 0.00146 0.00195 0.00203 0.00192 0.00176 0.00184 0.00173 -0.00020 -0.00037 -0.00003 -0.00020 -0.00069 -0.00061 -0.00059 -0.00051 -0.00043 -0.00040 0.00036 -0.00010 0.00018 -0.00028 3.63494 3.61763 2.80714 2.65386 2.37397 2.83740 2.84672 2.07009 2.06974 2.06629 2.08789 2.09405 2.83443 2.86175 2.57384 2.08738 2.08773 2.08441 2.06964 2.07015 2.01202 2.05028 1.95912 2.07489 2.05278 2.00783 1.99278 1.99690 2.06590 2.06459 2.01215 1.87464 1.90650 1.89394 1.95087 1.94265 1.89422 2.13275 1.93811 2.21233 2.07607 2.04214 2.16497 1.93745 1.93864 1.93192 1.85618 1.89950 1.89799 2.11780 2.10397 2.06142 2.98122 -1.18293 0.87922 -0.01116 3.12948 -0.05999 2.51172 -2.61730 -0.04559 1.40736 -0.68362 -2.80495 2.75285 0.66187 -1.45946 -0.95854 -3.04952 1.11233 -0.01561 3.12978 3.12497 -0.01282 -1.01916 1.04227 -3.13059 2.11834 -2.10341 0.00692 3.13884 -0.00115 0.00126 -3.13873 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000143 0.000020 0.005671 0.001592 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.174041e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 2 2 3 4 4 4 5 5 6 6 7 8 8 9 9 9 10 10 4 5 6 7 7 5 6 11 12 13 14 15 8 9 10 16 17 18 19 20 1.9235 1.9142 1.4855 1.4043 1.2564 1.5015 1.5065 1.0954 1.0953 1.0935 1.1049 1.1081 1.4999 1.5144 1.362 1.1046 1.1048 1.103 1.0952 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 6 1 1 5 5 6 1 1 4 4 12 2 2 2 4 4 14 2 2 3 7 7 9 8 8 8 16 16 17 8 8 19 2 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 7 6 11 6 11 11 12 13 12 13 13 4 14 15 14 15 15 3 8 8 9 10 10 16 17 18 17 18 18 19 20 20 115.2666 117.4438 112.2795 118.8688 117.6323 115.0403 114.2098 114.4126 118.3763 118.2881 115.2665 107.4027 109.2393 108.5162 111.7807 111.3124 108.52 122.1838 111.0562 126.76 118.9449 117.0064 124.0482 111.0073 111.0718 110.6932 106.3503 108.8368 108.7465 121.3404 120.5409 118.1185 -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 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 7 7 7 6 6 6 6 11 11 1 1 1 5 5 5 11 11 11 2 2 3 3 7 7 7 10 10 10 7 7 9 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 7 7 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 10 10 10 4 14 15 3 8 12 13 12 13 2 14 15 2 14 15 2 14 15 9 10 9 10 16 17 18 16 17 18 19 20 19 170.8846 -67.6996 50.4435 -0.6484 179.2878 -3.3685 143.9423 -149.897 -2.5862 80.5504 -39.2585 -160.7958 157.615 37.8062 -83.7311 -55.0213 -174.8302 63.6325 -0.8831 179.3444 179.0495 -0.723 -58.3542 59.753 -179.3361 121.4012 -120.4917 0.4193 179.8213 -0.0601 0.0616 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.13869999999997 AuxInfo=1/0/N:10,9,6,5,8,4,7,3,2,1/CRV:1.3,5.3,7.3,8.1/rA:20SOO1CCCC3C3CC3HHHHHHHHHH/rB:;;s1;s1s4;s2s4;s2s3;s7;s8;s8;s4;s5;s5;s6;s6;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.563523 0.000000 5.214462 2.301689 0.000000 1.711256 2.398570 4.203565 0.000000 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107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74104 1.22736 0.97701 1.00892 1.07798 0.89786 1.79692 1.80736 1.79494 0.21113 0.20924 0.21096 0.67974 0.81779 0.66337 0.47570 0.77255 0.40410 1.13230 0.85932 0.94762 0.88028 0.99612 1.20512 1.25912 0.13029 0.37325 0.45699 1.13247 0.85921 0.97409 0.83875 1.30519 1.07025 1.02702 0.44079 0.20508 0.37137 1.17412 0.81412 0.73535 0.64806 0.88149 0.93900 0.89718 0.00013 0.21656 0.15345 1.17410 0.81429 0.73878 0.69954 0.90837 0.95925 0.88167 0.11188 0.26831 0.17050 1.17434 0.81413 0.75053 0.57766 0.75006 0.87580 0.99510 -0.03131 0.08930 0.21897 1.17452 0.81391 0.80696 0.20696 0.86091 0.88455 0.74991 0.10590 0.07677 0.16178 1.17441 0.81400 0.76528 0.33757 0.91574 0.90014 0.77307 -0.04275 -0.17705 0.20567 1.17416 0.81428 0.72640 0.71327 0.94454 0.86892 0.93544 0.21606 0.13792 0.22855 1.17443 0.81413 0.75818 0.63041 0.94175 0.96346 0.71668 0.14857 0.26203 0.24167 0.51578 0.16812 0.51468 0.20152 0.51468 0.18944 0.51145 0.23753 0.51609 0.25673 0.51041 0.24801 0.51088 0.25280 0.51352 0.26700 0.51813 0.25309 0.51263 0.22907 -0.4012 1.1358 1.8536 2.2106 -59.3196 -70.3546 -67.8216 8.0595 -5.7230 0.7508 6.5123 -4.5226 -1.9897 8.0595 -5.7230 0.7508 86.4092 -9.8306 19.5232 21.9004 -13.9030 23.9319 21.9384 -5.8060 8.5948 -3.9903 -2523.6778 -460.1326 -184.7048 80.3893 -138.9086 49.7739 8.7077 -58.5513 9.3566 -521.5635 -506.6578 -99.2602 21.9201 -24.1502 2.5544 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.13869999999997 AuxInfo=1/0/N:10,9,6,5,8,4,7,3,2,1/CRV:1.3,5.3,7.3,8.1/rA:20SOO1CCCC3C3CC3HHHHHHHHHH/rB:;;s1;s1s4;s2s4;s2s3;s7;s8;s8;s4;s5;s5;s6;s6;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.489770 0.000000 5.428979 2.330278 0.000000 1.923484 2.411343 4.189809 0.000000 1.914183 3.787364 5.269027 1.501497 0.000000 2.939418 1.485451 2.722048 1.506466 2.590001 0.000000 4.804512 1.404348 1.256367 3.703092 4.991754 2.441224 0.000000 5.658007 2.394863 2.466490 4.791975 6.179219 3.763830 1.499876 0.000000 5.382285 2.737460 3.787476 4.825545 6.253780 4.219753 2.596443 1.514377 0.000000 6.953836 3.640119 2.877734 6.042565 7.391002 4.876383 2.441317 1.362024 2.541284 0.000000 2.549004 2.685240 4.605206 1.095430 2.231624 2.205979 3.979109 4.878594 4.729166 6.153569 0.000000 2.565780 4.141484 5.201075 2.239932 1.095273 2.773059 5.156312 6.468038 6.747908 7.578995 3.144846 0.000000 2.567081 4.641963 6.180262 2.237472 1.093457 3.502504 5.882175 7.027436 7.006452 8.261977 2.528136 1.848686 0.000000 3.018404 2.123414 2.799213 2.173787 2.761636 1.104860 2.773613 4.128247 4.707959 5.125483 3.119398 2.561332 3.812686 0.000000 3.888971 2.116611 2.548076 2.170460 3.071978 1.108140 2.637279 4.048498 4.729996 4.992151 2.602149 3.138687 3.816590 1.796240 0.000000 4.708057 2.687843 4.085403 4.529116 5.845745 4.067290 2.883685 2.170894 1.104589 3.270192 4.573577 6.331718 6.637945 4.404105 4.803122 0.000000 5.172324 2.694540 4.101588 4.450860 5.925903 4.085602 2.894582 2.171851 1.104783 3.266220 4.120037 6.556264 6.544582 4.796702 4.518835 1.768539 0.000000 6.384537 3.831702 4.619406 5.913088 7.339064 5.316268 3.523207 2.165752 1.103015 2.668490 5.767775 7.842254 8.074526 5.772269 5.790851 1.795418 1.794562 0.000000 7.740358 4.538347 3.972908 6.936310 8.320573 5.863334 3.462242 2.146226 2.797833 1.095199 6.972005 8.565848 9.170524 6.134987 6.025925 3.574125 3.565880 2.465818 0.000000 7.363279 4.004145 2.547502 6.325953 7.583082 5.002232 2.629283 2.138122 3.533593 1.095475 6.532118 7.634119 8.480229 5.139654 4.946940 4.184618 4.183317 3.760265 1.878940 0.000000 2.5171794 0.5026560 0.4388238 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= 125 125 125 125 125 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 3570 NPrTT= 17630 LenC2= 3312 LenP2D= 11260. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.80D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 125 125 125 125 125 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -820.331270095308 -820.304112088845 0.027158006463 -820.466065034362 -0.161952945517 -820.442134996063 0.023930038299 -820.544769611991 -0.102634615928 -820.556515295928 -0.011745683937 -820.556806928608 -0.000291632679 -820.556894492043 -0.000087563435 -820.556898954626 -0.000004462583 -820.556858612961 0.000040341665 -820.556858500866 0.000000112094 -820.556858726411 -0.000000225545 -820.556858759061 -0.000000032650 -820.556858789367 -0.000000030305 -820.556858790349 -0.000000000983 -820.556858790431 -0.000000000082 -820.556858790435 -0.000000000004 -820.556858790439 -0.000000000004 -820.556858790 18 8.186379119377e+02 -3.116752943770e+03 8.857879373695e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227454. IVT= 69278 IEndB= 69278 NGot= 402653184 MDV= 368499011 LenX= 368499011 LenY= 368482186 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.57840017e-01 4.46843290e-01 7.29251703e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.034719903 0.062443189 -0.127405269 -0.007871210 0.022005637 0.000524384 -0.007347288 -0.048712482 -0.005254979 0.058226430 -0.013451725 0.045153119 -0.029233636 -0.037338781 0.047283571 -0.018485698 -0.013868478 0.017918206 0.028816084 0.036769743 0.001675948 -0.002984522 0.005157274 0.001018379 -0.000457463 0.003962193 0.000400077 0.018200689 -0.005916229 -0.002234096 0.002698676 0.005421906 0.006680720 -0.000145264 -0.009224850 0.003954426 -0.003844318 -0.000063282 0.008473929 -0.003887021 -0.002649109 -0.003242673 0.003030010 -0.007997199 0.004449428 -0.006282154 0.003421059 -0.001928534 -0.005714305 0.002822079 0.003775515 0.006006482 0.000368139 -0.000452141 0.005824794 0.004136881 -0.000038900 -0.001830382 -0.007285965 -0.000751109 0.127405269 0.025345919 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -820.592781386283 -820.593226242546 -0.000444856264 -820.593227494070 -0.000001251523 -820.593225480249 0.000002013821 -820.593229471730 -0.000003991481 -820.593330310611 -0.000100838882 -820.593330392676 -0.000000082065 -820.593330361396 0.000000031280 -820.593330425544 -0.000000064148 -820.593330427808 -0.000000002264 -820.593330428143 -0.000000000336 -820.593330428171 -0.000000000028 -820.593330428159 0.000000000012 -820.593330428 13 8.175088172053e+02 -3.087385687891e+03 8.719311869032e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227454. IVT= 69278 IEndB= 69278 NGot= 402653184 MDV= 368499011 LenX= 368499011 LenY= 368482186 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= 8256 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.081453 -18.811529 -18.761386 -10.030507 -9.971266 -9.959907 -9.949303 -9.935803 -9.912200 -9.897121 -7.681545 -5.706081 -5.700235 -5.689658 -1.011158 -0.932558 -0.801720 -0.744839 -0.679387 -0.630407 -0.581742 -0.569700 -0.535952 -0.496826 -0.457340 -0.443030 -0.429654 -0.410568 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74113 1.22722 0.97905 1.00833 1.08669 0.91583 1.79668 1.79807 1.79811 0.21176 0.21165 0.21166 0.66722 0.68573 0.68655 0.60334 0.65267 0.63414 1.13242 0.85924 0.95223 0.90508 0.97410 1.18268 1.25443 0.15922 0.38094 0.46640 1.13253 0.85916 0.97614 0.85526 1.30253 1.04686 1.02596 0.45298 0.21409 0.38516 1.17437 0.81412 0.73089 0.67020 0.88063 0.85743 0.86290 -0.00299 0.14587 0.23445 1.17434 0.81428 0.73588 0.71176 0.89862 0.86934 0.86856 0.11255 0.21211 0.22872 1.17441 0.81415 0.75035 0.59740 0.74327 0.86334 0.98306 -0.00832 0.08841 0.20782 1.17465 0.81390 0.80781 0.26114 0.84131 0.86871 0.73175 0.09069 0.06676 0.17136 1.17446 0.81405 0.76459 0.36078 0.90316 0.89461 0.76704 -0.05212 -0.18313 0.21561 1.17419 0.81431 0.72478 0.72665 0.94090 0.85694 0.93344 0.21320 0.13539 0.23251 1.17446 0.81417 0.75856 0.63902 0.93236 0.96148 0.70552 0.14588 0.25204 0.24471 0.51040 0.19606 0.50862 0.22196 0.50923 0.21020 0.50872 0.24928 0.50681 0.25487 0.50584 0.24825 0.50637 0.25476 0.51017 0.27490 0.51272 0.25701 0.50734 0.23767 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S O O C C C C C C C H H H H H H H H H H 0.084176 -0.266750 -0.250677 -0.367871 -0.626169 -0.213895 0.171925 0.340940 -0.752308 -0.628205 0.293542 0.269426 0.280572 0.241993 0.238319 0.245912 0.238872 0.214933 0.230274 0.254989 0.00000 -1.24865780e-01 1.55727989e-01 6.18318412e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3174 0.3958 1.5716 1.6515 -57.5183 -71.7381 -67.1108 10.6308 -5.4093 1.0946 7.9374 -6.2824 -1.6550 10.6308 -5.4093 1.0946 80.6624 -30.5537 8.9891 24.0798 -26.4231 14.4731 15.9825 -12.4134 0.6105 -3.7566 -2465.9700 -562.0921 -165.0536 163.8696 -97.5642 119.4782 36.6510 -34.6597 40.4202 -547.5347 -491.3285 -109.4367 24.5121 -7.2492 22.3738 0 -820.5933304 7.812E-9 3.826E-5 5.9012825,-4.6708152,-1.2304673,7.9037412,-4.021659,0.8138308 C01 [X(C7H10O2S1)] -0.1248658 0.155728 0.6183184 @ 0.000000433 0.000047989 -0.000021766 0.000015620 -0.000026234 0.000005844 0.000010934 0.000142974 -0.000005257 0.000046909 -0.000069576 -0.000034691 -0.000073231 -0.000046412 0.000084587 0.000015035 0.000021501 0.000022648 -0.000041045 -0.000170935 -0.000006978 0.000013562 0.000019724 -0.000002726 0.000002508 -0.000008608 0.000017932 -0.000036401 0.000006222 -0.000018922 -0.000021178 0.000026389 -0.000009641 0.000028476 0.000026766 -0.000034448 0.000015061 0.000015014 0.000000524 -0.000004495 0.000018124 -0.000014316 -0.000010114 0.000004614 -0.000003931 0.000005568 0.000003951 0.000003129 0.000001277 -0.000001839 0.000005103 0.000006355 -0.000000153 0.000007893 0.000009592 -0.000008497 0.000006258 0.000015136 -0.000001014 -0.000001242 148.13869999999997 AuxInfo=1/0/N:10,9,6,5,8,4,7,3,2,1/CRV:1.3,5.3,7.3,8.1/rA:20SOO1CCCC3C3CC3HHHHHHHHHH/rB:;;s1;s1s4;s2s4;s2s3;s7;s8;s8;s4;s5;s5;s6;s6;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000102941 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C7H10O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 148.13869999999997 0 1 AuxInfo=1/0/N:10,9,6,5,8,4,7,3,2,1/CRV:1.3,5.3,7.3,8.1/rA:20SOO1CCCC3C3CC3HHHHHHHHHH/rB:;;s1;s1s4;s2s4;s2s3;s7;s8;s8;s4;s5;s5;s6;s6;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32721.inp" -scrdir="/scratch/" chk=000102941-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 000102941 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 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 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| 0.000174 0.000040 0.099063 0.038111 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.044718e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 577.3523922520 128 292 128 42 42 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.13869999999997 AuxInfo=1/0/N:10,9,6,5,8,4,7,3,2,1/CRV:1.3,5.3,7.3,8.1/rA:20SOO1CCCC3C3CC3HHHHHHHHHH/rB:;;s1;s1s4;s2s4;s2s3;s7;s8;s8;s4;s5;s5;s6;s6;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.489770 0.000000 5.428978 2.330278 0.000000 1.923485 2.411343 4.189808 0.000000 1.914183 3.787364 5.269026 1.501498 0.000000 2.939417 1.485450 2.722047 1.506466 2.590001 0.000000 4.804511 1.404347 1.256367 3.703091 4.991753 2.441223 0.000000 5.658007 2.394863 2.466489 4.791974 6.179218 3.763830 1.499876 0.000000 5.382285 2.737460 3.787476 4.825545 6.253780 4.219753 2.596443 1.514377 0.000000 6.953835 3.640118 2.877734 6.042564 7.391001 4.876382 2.441317 1.362024 2.541284 0.000000 2.549004 2.685240 4.605205 1.095429 2.231625 2.205978 3.979108 4.878594 4.729166 6.153568 0.000000 2.565780 4.141484 5.201074 2.239932 1.095273 2.773058 5.156311 6.468037 6.747909 7.578995 3.144846 0.000000 2.567080 4.641963 6.180261 2.237472 1.093457 3.502503 5.882174 7.027435 7.006452 8.261976 2.528136 1.848687 0.000000 3.018404 2.123414 2.799213 2.173787 2.761636 1.104861 2.773613 4.128247 4.707960 5.125483 3.119398 2.561332 3.812686 0.000000 3.888970 2.116610 2.548076 2.170459 3.071978 1.108140 2.637279 4.048498 4.729997 4.992151 2.602148 3.138686 3.816589 1.796239 0.000000 4.708057 2.687844 4.085403 4.529116 5.845746 4.067290 2.883685 2.170895 1.104589 3.270192 4.573578 6.331719 6.637945 4.404106 4.803122 0.000000 5.172324 2.694540 4.101588 4.450860 5.925903 4.085602 2.894581 2.171850 1.104783 3.266219 4.120037 6.556264 6.544582 4.796703 4.518835 1.768540 0.000000 6.384537 3.831703 4.619405 5.913088 7.339065 5.316268 3.523208 2.165752 1.103015 2.668489 5.767776 7.842255 8.074526 5.772270 5.790851 1.795418 1.794562 0.000000 7.740358 4.538347 3.972907 6.936310 8.320572 5.863333 3.462242 2.146226 2.797832 1.095199 6.972004 8.565848 9.170523 6.134987 6.025925 3.574125 3.565879 2.465817 0.000000 7.363279 4.004145 2.547502 6.325952 7.583082 5.002232 2.629283 2.138123 3.533593 1.095475 6.532117 7.634119 8.480229 5.139655 4.946941 4.184618 4.183317 3.760265 1.878940 0.000000 C7H10O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.13869999999997 AuxInfo=1/0/N:10,9,6,5,8,4,7,3,2,1/CRV:1.3,5.3,7.3,8.1/rA:20SOO1CCCC3C3CC3HHHHHHHHHH/rB:;;s1;s1s4;s2s4;s2s3;s7;s8;s8;s4;s5;s5;s6;s6;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; 2.5171795 0.5026561 0.4388239 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= 3570 NPrTT= 17630 LenC2= 3312 LenP2D= 11260. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.80D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 125 125 125 125 125 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -820.378637337930 -820.303098797713 0.075538540217 -820.494438955165 -0.191340157452 -820.464476876485 0.029962078680 -820.569418994117 -0.104942117633 -820.593010656353 -0.023591662235 -820.593301407906 -0.000290751554 -820.593375717887 -0.000074309981 -820.593382590008 -0.000006872121 -820.593301103144 0.000081486864 -820.593300284926 0.000000818217 -820.593301351629 -0.000001066703 -820.593301343047 0.000000008582 -820.593301357492 -0.000000014444 -820.593301358246 -0.000000000755 -820.593301358310 -0.000000000063 -820.593301358317 -0.000000000007 -820.593301358330 -0.000000000013 -820.593301358 18 8.175089083886e+02 -3.087385852085e+03 8.719312500862e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227666. IVT= 69490 IEndB= 69490 NGot= 402653184 MDV= 368498799 LenX= 368498799 LenY= 368481974 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= 8256 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 402652852 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35164212. 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 5.73D-15 1.59D-09 XBig12= 2.00D+02 8.79D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 5.73D-15 1.59D-09 XBig12= 8.35D+01 2.56D+00. 60 vectors produced by pass 2 Test12= 5.73D-15 1.59D-09 XBig12= 3.67D-01 8.09D-02. 60 vectors produced by pass 3 Test12= 5.73D-15 1.59D-09 XBig12= 1.30D-04 1.12D-03. 38 vectors produced by pass 4 Test12= 5.73D-15 1.59D-09 XBig12= 6.21D-09 1.29D-05. 4 vectors produced by pass 5 Test12= 5.73D-15 1.59D-09 XBig12= 6.63D-13 1.02D-07. 2 vectors produced by pass 6 Test12= 5.73D-15 1.59D-09 XBig12= 2.43D-16 1.86D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 284 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 97.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 134.338 -2.387 95.376 -1.174 -3.517 63.963 211.607 -16.377 191.708 -2.082 -16.298 112.803 (Enter /mnt/data/applications/G09/g09/l716.exe) PT492.200S 2017-07-30T09:46:01.000+02:00 -88.08145 -18.81153 -18.76139 -10.03051 -9.97126 -9.95991 -9.94930 -9.93580 -9.91220 -9.89712 -7.68154 -5.70608 -5.70023 -5.68966 -1.01116 -0.93256 -0.80172 -0.74484 -0.67939 -0.63041 -0.58174 -0.56970 -0.53595 -0.49683 -0.45734 -0.44303 -0.42965 -0.41057 -0.40476 -0.38451 -0.37742 -0.36144 -0.34935 -0.34241 -0.33545 -0.31253 -0.29974 -0.27705 -0.26200 -0.24120 -0.23113 -0.19815 -0.08930 -0.03790 -0.01479 0.02210 0.04590 0.09220 0.10162 0.10327 0.11085 0.11700 0.13451 0.14260 0.14534 0.16150 0.17335 0.17649 0.20104 0.21528 0.22092 0.22898 0.23366 0.24254 0.26446 0.26796 0.27356 0.28504 0.30143 0.30798 0.31922 0.32479 0.33584 0.35009 0.36190 0.38030 0.40080 0.42487 0.42894 0.44232 0.47266 0.47521 0.49370 0.52258 0.55535 0.58335 0.59207 0.60385 0.61822 0.69308 0.72865 0.76766 0.79799 0.81890 0.83603 0.87598 0.88142 0.91809 0.93005 0.96193 0.99581 1.02085 1.06979 1.07946 1.09171 1.12355 1.14856 1.16691 1.20796 1.22153 1.28574 1.35127 1.65248 1.75300 5.12414 5.12720 5.15768 7.30897 22.31420 22.43329 22.53208 22.54352 22.60241 22.62222 22.68209 41.50562 41.54994 191.52812 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S O O C C C C C C C H H H H H H H H H H 0.084187 -0.266710 -0.250632 -0.367974 -0.626156 -0.213800 0.171799 0.341076 -0.752373 -0.628253 0.293577 0.269421 0.280565 0.241972 0.238299 0.245916 0.238866 0.214932 0.230277 0.255010 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 S O O C C C C C C C 0.084187 -0.266710 -0.250632 -0.074397 -0.076170 0.266471 0.171799 0.341076 -0.052659 -0.142965 0.00000 -1.20851566e-01 2.76715378e-02 6.37809942e-01 1.34337642e+02 -2.38725528e+00 9.53757534e+01 -1.17414824e+00 -3.51657257e+00 6.39625826e+01 -15.9629 -9.6290 -5.3209 -0.0021 0.0015 0.0019 19.3938 46.0322 67.6705 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.7196 46.0301 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