Gaussian 09 GINC-KIMIK2024 CBGUSER 000292195 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 184.12949999999995 0 1 AuxInfo=1/0/N:12,10,8,9,11,6,7,2,3,4,5,1/E:(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,8.1,9.1,10.1,11.1/rA:16SO1O1O1O1NNC3C3C3C3CHHHH/rB:;;;;s2s3;s4s5;s1;s6s8;s9;s1s7s10;s8;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17713.inp" -scrdir="/scratch/" chk=000292195.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000292195 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 32 16 16 16 16 14 14 12 12 12 12 12 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 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 1 2 3 4 5 6 7 8 8 9 10 10 12 12 12 8 11 6 6 7 7 9 11 9 12 10 11 13 14 15 16 1.7271 1.7357 1.2178 1.2209 1.2147 1.2218 1.4605 1.4451 1.3923 1.4592 1.4353 1.3704 1.0925 1.112 1.112 1.0995 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 8 2 2 3 4 4 5 1 1 9 6 6 8 9 9 11 1 1 7 8 8 8 14 14 15 1 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 11 3 9 9 5 11 11 9 12 12 8 10 10 11 13 13 7 10 10 14 15 16 15 16 16 92.4129 125.1684 117.2618 117.5698 126.2026 118.7273 115.0701 110.0054 121.3993 128.5954 124.6414 121.3013 114.0573 111.2495 122.8448 125.9057 117.7675 112.2749 129.9576 111.2927 111.2923 115.0928 103.4039 107.5069 107.5078 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 11 11 8 8 2 2 3 3 4 4 5 5 1 1 12 12 1 1 1 9 9 9 6 6 8 8 9 9 13 13 1 1 1 1 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 8 8 11 11 9 9 9 9 11 11 11 11 9 9 9 9 12 12 12 12 12 12 10 10 10 10 11 11 11 11 9 12 7 10 8 10 8 10 1 10 1 10 6 10 6 10 14 15 16 14 15 16 11 13 11 13 1 7 1 7 0.0001 -179.999 -179.9999 -0.0002 179.99 -0.0106 -0.0102 179.9891 179.9973 -0.0023 -0.0019 179.9984 179.9993 -0.0001 -0.0017 179.9989 122.594 -122.6397 -0.0224 -57.4049 57.3614 179.9787 -179.9994 0.0011 0.0 -179.9995 0.0001 179.9998 179.9996 -0.0008 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 81 100 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= 3570 NPrTT= 18408 LenC2= 3260 LenP2D= 11353. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.44D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00891 0.01002 0.01095 0.01305 0.01502 0.01584 0.01646 0.01783 0.02003 0.02134 0.07414 0.07481 0.09966 0.15164 0.15999 0.16006 0.16087 0.19619 0.23088 0.24393 0.25000 0.25000 0.25001 0.25132 0.25564 0.27858 0.28691 0.30209 0.31949 0.32391 0.32521 0.33787 0.34530 0.36965 0.37683 0.39380 0.46302 0.50108 0.72622 0.94726 0.95825 0.96629 RFO step: Lambda=-6.31877469D-06 EMin= 8.91168506D-03 1 2 3 0.00154696 0.00000474 0.00000000 0.00000506 0.00000306 0.00000306 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 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 3.40153 3.41448 2.44024 2.44619 2.43978 2.45051 2.76773 2.73071 2.65417 2.83043 2.71145 2.60898 2.06013 2.08749 2.08749 2.08291 1.56751 2.17072 2.04991 2.06256 2.18784 2.05319 2.04216 1.91742 2.08131 2.28445 2.15573 2.10492 2.02253 1.93997 2.16698 2.17623 2.08841 1.97734 2.21743 1.92900 1.92900 1.94839 1.84724 1.90361 1.90363 -0.00003 -3.14159 -3.14158 0.00001 -3.14112 0.00046 -0.00033 3.14125 3.14043 -0.00116 0.00116 -3.14042 -3.14156 0.00004 -0.00001 -3.14159 2.12183 -2.12231 -0.00023 -1.01972 1.01932 3.14140 3.14157 -0.00001 -0.00004 3.14157 0.00001 -3.14159 3.14159 -0.00001 -0.00045 0.00007 -0.00052 -0.00031 -0.00014 -0.00011 0.00021 0.00041 0.00065 -0.00013 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00005 0.00014 0.00004 -0.00024 0.00020 0.00001 -0.00005 0.00004 -0.00005 0.00004 0.00001 0.00029 -0.00021 -0.00008 0.00000 -0.00004 0.00004 0.00007 0.00000 -0.00006 0.00012 0.00012 -0.00006 -0.00014 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00004 0.00004 0.00004 0.00012 0.00012 -0.00012 -0.00012 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00181 -0.00025 -0.00090 -0.00072 -0.00060 -0.00051 0.00081 0.00137 0.00131 -0.00055 -0.00001 -0.00005 0.00006 0.00012 0.00012 0.00013 0.00044 0.00025 -0.00076 0.00051 0.00019 -0.00023 0.00006 0.00001 0.00035 -0.00036 0.00100 -0.00068 -0.00032 -0.00007 -0.00035 0.00042 0.00021 -0.00007 -0.00014 0.00075 0.00076 -0.00007 -0.00115 -0.00018 -0.00019 -0.00005 -0.00005 0.00000 0.00007 0.00273 0.00271 -0.00274 -0.00276 0.00473 0.00465 -0.00463 -0.00470 0.00000 0.00002 0.00001 0.00003 0.00025 -0.00024 0.00001 0.00024 -0.00025 0.00000 0.00005 0.00002 0.00003 0.00001 -0.00007 0.00000 -0.00004 0.00003 -0.00181 -0.00025 -0.00090 -0.00072 -0.00060 -0.00051 0.00081 0.00137 0.00131 -0.00055 -0.00001 -0.00005 0.00006 0.00012 0.00012 0.00013 0.00044 0.00024 -0.00077 0.00051 0.00018 -0.00024 0.00004 0.00001 0.00035 -0.00036 0.00100 -0.00068 -0.00032 -0.00007 -0.00035 0.00042 0.00021 -0.00007 -0.00014 0.00075 0.00076 -0.00007 -0.00115 -0.00018 -0.00019 -0.00005 -0.00005 0.00000 0.00007 0.00273 0.00271 -0.00274 -0.00276 0.00473 0.00465 -0.00463 -0.00470 0.00000 0.00002 0.00001 0.00003 0.00025 -0.00024 0.00001 0.00024 -0.00025 0.00000 0.00005 0.00002 0.00003 0.00001 -0.00007 0.00000 -0.00004 0.00003 3.39971 3.41423 2.43934 2.44548 2.43917 2.45000 2.76854 2.73208 2.65549 2.82989 2.71143 2.60893 2.06019 2.08761 2.08761 2.08304 1.56795 2.17097 2.04914 2.06307 2.18802 2.05295 2.04220 1.91742 2.08166 2.28410 2.15673 2.10424 2.02222 1.93991 2.16663 2.17665 2.08862 1.97728 2.21729 1.92974 1.92976 1.94833 1.84609 1.90343 1.90344 -0.00007 3.14154 -3.14158 0.00008 -3.13840 0.00317 -0.00307 3.13850 -3.13803 0.00349 -0.00346 3.13806 -3.14156 0.00006 0.00001 -3.14156 2.12208 -2.12255 -0.00022 -1.01948 1.01907 3.14140 -3.14157 0.00001 0.00000 3.14158 -0.00006 -3.14158 3.14155 0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000647 0.000153 0.005444 0.001547 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.159470e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 2 3 4 5 6 7 8 8 9 10 10 12 12 12 8 11 6 6 7 7 9 11 9 12 10 11 13 14 15 16 1.8 1.8069 1.2913 1.2945 1.2911 1.2968 1.4646 1.445 1.4045 1.4978 1.4348 1.3806 1.0902 1.1047 1.1047 1.1022 -DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = 0.0006|-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 = 0.0001 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 8 2 2 3 4 4 5 1 1 9 6 6 8 9 9 11 1 1 7 8 8 8 14 14 15 1 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 11 3 9 9 5 11 11 9 12 12 8 10 10 11 13 13 7 10 10 14 15 16 15 16 16 89.8117 124.3732 117.4509 118.1758 125.3538 117.639 117.007 109.8599 119.2504 130.8896 123.5143 120.6032 115.8825 111.1524 124.1587 124.6889 119.6571 113.2935 127.0494 110.5233 110.5236 111.6347 105.8391 109.069 109.0699 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 11 11 8 8 2 2 3 3 4 4 5 5 1 1 12 12 1 1 1 9 9 9 6 6 8 8 9 9 13 1 1 1 1 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 8 8 11 11 9 9 9 9 11 11 11 11 9 9 9 9 12 12 12 12 12 12 10 10 10 10 11 11 11 9 12 7 10 8 10 8 10 1 10 1 10 6 10 6 10 14 15 16 14 15 16 11 13 11 13 1 7 1 -0.0016 180.0002 -179.9991 0.0005 -179.9731 0.0262 -0.0187 179.9806 -180.0667 -0.0663 0.0667 180.0671 -179.9982 0.0024 -0.0003 -179.9996 121.5719 -121.5994 -0.013 -58.4259 58.4028 179.9892 -180.0014 -0.0005 -0.0021 179.9988 0.0007 -179.9997 179.9998 -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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 184.12949999999995 AuxInfo=1/0/N:12,10,8,9,11,6,7,2,3,4,5,1/E:(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,8.1,9.1,10.1,11.1/rA:16SO1O1O1O1NNC3C3C3C3CHHHH/rB:;;;;s2s3;s4s5;s1;s6s8;s9;s1s7s10;s8;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;; 0.000000 4.825813 0.000000 4.503616 2.164874 0.000000 3.849367 5.378961 6.516033 0.000000 2.804502 6.336460 6.804915 2.172933 0.000000 3.986618 1.217845 1.220932 5.407441 5.938207 0.000000 2.727311 5.286696 6.026594 1.214748 1.221798 5.041051 0.000000 1.727106 3.586011 2.817775 4.776061 4.343327 2.526584 3.896729 0.000000 2.562587 2.290362 2.296614 4.294937 4.532016 1.460524 3.731649 1.392339 0.000000 2.587221 2.767819 3.606987 2.909104 3.568649 2.524199 2.551460 2.372374 1.435337 0.000000 1.735699 4.114510 4.611148 2.291621 2.253333 3.690078 1.445132 2.499592 2.315995 1.370362 0.000000 2.781780 4.341647 2.806179 6.217220 5.574139 3.133440 5.281868 1.459222 2.569590 3.787766 3.928660 0.000000 3.650863 2.550202 4.012837 2.841228 4.120935 2.806142 2.947579 3.395455 2.225904 1.092481 2.197124 4.753358 0.000000 3.539132 4.314217 2.579044 6.768860 6.262217 3.133518 5.901939 2.131730 2.916240 4.215807 4.528657 1.111977 5.083679 0.000000 3.539424 4.313763 2.578166 6.768950 6.262527 3.132968 5.902118 2.131732 2.915990 4.215700 4.528765 1.111985 5.083497 1.745360 0.000000 2.865555 5.412135 3.892459 6.626006 5.622626 4.213974 5.568801 2.167743 3.485649 4.524631 4.358725 1.099517 5.562591 1.783542 1.783558 0.000000 1.5825002 0.5617462 0.4156276 -14.25265 -14.24730 -10.01089 -10.00473 -9.99947 -9.97492 -9.93952 -7.78355 -5.80529 -5.79958 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0.08970 -0.12534 -0.22085 0.37268 -0.53288 -0.98584 -1.20035 -0.47406 0.01964 1.20353 -0.00326 -1.60235 1.76582 0.38173 -0.41770 1.22197 -0.76370 -0.08437 0.16327 0.10461 0.00056 0.00009 -0.05355 -0.06006 -0.13756 -0.04269 -0.00606 -0.06372 -0.10030 0.01493 0.00728 0.01125 -0.00036 -0.00421 0.01201 0.00345 -0.02880 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74108 1.22727 0.97872 1.00528 1.11201 0.82708 1.79307 1.79765 1.80564 0.21066 0.20978 0.20895 0.64406 0.70591 0.80155 0.29944 0.43395 0.77790 1.13260 0.85892 0.98311 0.90924 1.37927 0.92279 1.04651 0.42727 0.16140 0.35084 1.13259 0.85894 0.98132 0.91147 1.07149 1.23233 1.04840 0.25097 0.33380 0.35930 1.13262 0.85890 0.98530 0.90701 1.33667 0.95730 1.05090 0.40321 0.18341 0.34583 1.13261 0.85891 0.98304 0.91187 1.21984 1.07332 1.05360 0.33819 0.25490 0.35713 1.15948 0.83053 0.90143 0.54849 1.01317 0.98500 0.99360 0.15625 0.06569 0.29114 1.15945 0.83057 0.90047 0.53088 1.01884 0.97910 1.00190 0.17015 0.02582 0.28009 1.17438 0.81389 0.75796 0.58065 0.88156 0.94433 0.77608 -0.04037 -0.00261 0.26366 1.17429 0.81402 0.76144 0.31446 0.82193 0.89719 0.89439 -0.03256 -0.17351 0.21347 1.17434 0.81405 0.75437 0.52867 0.88882 0.98140 0.75553 0.08790 0.13464 0.17434 1.17424 0.81403 0.75886 0.51858 0.84235 0.87296 0.92212 -0.00815 -0.04725 0.29045 1.17412 0.81435 0.72401 0.70675 0.90734 0.90763 0.94381 0.13441 0.18718 0.22146 0.49745 0.17158 0.49610 0.23457 0.49610 0.23455 0.50820 0.25436 1.6466 3.4314 0.0007 3.8061 -98.9267 -74.8680 -72.5985 6.8604 0.0012 0.0006 -16.7957 7.2631 9.5325 6.8604 0.0012 0.0006 33.7117 -17.7300 -0.0105 13.9638 8.0478 0.0026 4.8908 -16.1145 -0.0004 0.0052 -2435.5513 -826.4556 -76.7205 33.7038 -0.0171 38.1494 -0.0555 -0.0155 -0.0574 -529.8764 -328.6195 -154.5099 -0.0278 -0.0042 0.7816 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.12949999999995 AuxInfo=1/0/N:12,10,8,9,11,6,7,2,3,4,5,1/E:(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,8.1,9.1,10.1,11.1/rA:16SO1O1O1O1NNC3C3C3C3CHHHH/rB:;;;;s2s3;s4s5;s1;s6s8;s9;s1s7s10;s8;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;; 0.000000 4.959617 0.000000 4.617404 2.287057 0.000000 3.999659 5.282490 6.549088 0.000000 2.957179 6.436855 6.986369 2.299112 0.000000 4.058431 1.291318 1.294470 5.348958 6.035418 0.000000 2.817223 5.270579 6.090611 1.291075 1.296754 5.021879 0.000000 1.800010 3.661661 2.851500 4.852748 4.514906 2.527734 3.958230 0.000000 2.632580 2.357189 2.368792 4.277906 4.636921 1.464619 3.724890 1.404528 0.000000 2.672787 2.791783 3.677089 2.876089 3.647931 2.518641 2.529473 2.406427 1.434836 0.000000 1.806867 4.154519 4.689718 2.342205 2.339125 3.697102 1.445029 2.546257 2.322607 1.380615 0.000000 2.849243 4.478023 2.857349 6.336752 5.781563 3.194911 5.382722 1.497802 2.640131 3.865241 4.009409 0.000000 3.729262 2.562049 4.097156 2.721926 4.148690 2.815497 2.883159 3.430222 2.236922 1.090175 2.192660 4.835958 0.000000 3.589033 4.465262 2.643866 6.860324 6.445640 3.211913 5.979784 2.150303 2.985383 4.284658 4.592940 1.104654 5.164431 0.000000 3.589218 4.464785 2.643243 6.860029 6.445444 3.211640 5.979883 2.150305 2.985260 4.284600 4.593007 1.104651 5.164329 1.762561 0.000000 2.836739 5.527376 3.954909 6.704078 5.763526 4.258336 5.611434 2.162328 3.510778 4.545373 4.370694 1.102228 5.589090 1.797428 1.797437 0.000000 1.4559627 0.5517038 0.4010906 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= 134 134 134 134 134 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 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= 18408 LenC2= 3255 LenP2D= 11252. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.55D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 134 134 134 134 134 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -999.901712273898 -999.812642098691 0.089070175207 -1000.22571543318 -0.413073334485 -999.864443511605 0.361271921571 -1000.32978430795 -0.465340796344 -1000.37123661247 -0.041452304515 -1000.37520455644 -0.003967943971 -1000.38191048248 -0.006705926046 -1000.38219525345 -0.000284770972 -1000.38222094786 -0.000025694408 -1000.38222222240 -0.000001274532 -1000.38226219081 -0.000039968414 -1000.38226179500 0.000000395811 -1000.38226225571 -0.000000460710 -1000.38226232087 -0.000000065157 -1000.38226236314 -0.000000042277 -1000.38226236405 -0.000000000907 -1000.38226236427 -0.000000000218 -1000.38226236434 -0.000000000069 -1000.38226236434 -0.000000000007 -1000.38226236432 0.000000000021 -1000.38226236 21 9.982223149912e+02 -3.947007704886e+03 1.153390947461e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759896. IVT= 75702 IEndB= 75702 NGot= 939524096 MDV= 896049809 LenX= 896049809 LenY= 896030872 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.47828550e-01 1.35003383e+00 2.83530034e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 8 8 8 8 7 7 6 6 6 6 6 1 1 1 1 -0.021454286 0.045292145 0.000007373 -0.003349761 -0.099443964 -0.000001083 0.081006242 0.056579995 -0.000003888 -0.025192379 -0.097526287 -0.000019105 -0.064193534 0.079624181 0.000014318 -0.063782236 0.034416256 0.000004985 0.070448043 0.012354903 0.000002899 0.013724889 -0.011906865 -0.000004854 -0.016643417 -0.006479176 -0.000001362 0.008822387 -0.017077611 -0.000001301 0.006168581 -0.015550385 -0.000002239 0.027547421 0.018154786 -0.000001853 -0.001579403 0.001438625 -0.000000039 -0.003289416 -0.000056372 -0.002057446 -0.003297982 -0.000054997 0.002062818 -0.004935148 0.000234766 0.000000776 0.099443964 0.034033215 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1000.41499604490 -1000.41499617592 -0.000000131017 -1000.41505336309 -0.000057187170 -1000.41505183124 0.000001531849 -1000.41505349450 -0.000001663258 -1000.41505345232 0.000000042181 -1000.41505357998 -0.000000127668 -1000.41505358646 -0.000000006481 -1000.41505358812 -0.000000001658 -1000.41505358820 -0.000000000078 -1000.41505358822 -0.000000000020 -1000.41505358820 0.000000000016 -1000.41505359 12 9.969448005749e+02 -3.906564202848e+03 1.134154568058e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759896. IVT= 75702 IEndB= 75702 NGot= 939524096 MDV= 896049809 LenX= 896049809 LenY= 896030872 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= 9316 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 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 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 V V -88.187480 -18.824646 -18.824241 -18.824033 -18.823639 -14.241195 -14.238916 -10.025811 -10.019803 -10.014005 -9.983425 -9.947300 -7.788339 -5.810371 -5.805436 -5.799780 -1.134760 -1.134110 -0.979631 -0.978466 -0.888271 -0.794565 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 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0.94910 0.12878 0.17482 0.22069 0.49597 0.16432 0.49847 0.23024 0.49846 0.23022 0.50763 0.26211 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S O O O O N N C C C C C H H H H 0.375917 -0.191069 -0.200033 -0.187656 -0.201982 0.038035 0.086902 -0.162759 0.379355 -0.275426 -0.081978 -0.691874 0.339706 0.271291 0.271313 0.230258 0.00000 7.33909105e-01 1.55562051e+00 1.57593778e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8654 3.9540 0.0040 4.3719 -100.7023 -74.4785 -73.3066 7.0324 -0.0050 -0.0026 -17.8732 8.3506 9.5225 7.0324 -0.0050 -0.0026 39.5806 -14.3718 -0.0189 14.2444 11.9779 0.0363 5.8251 -16.0787 0.0044 0.0024 -2509.5991 -885.4474 -77.7692 32.3667 -0.1165 33.7887 -0.0987 -0.0332 -0.0933 -545.1711 -339.2510 -165.1509 -0.0602 -0.0081 0.5262 0 -1000.4150536 3.569E-9 2.608E-4 -13.2882557,6.2084934,7.0797623,5.2284208,-0.0036943,-0.0019558 C01 [X(C5H4N2O4S1)] 0.7339091 1.5556205 0.0015759 @ 0.000491163 -0.000133036 0.000001344 -0.000098786 0.000527235 0.000037160 -0.000228456 -0.000217282 0.000037426 0.000060221 0.000129796 0.000108537 0.000061769 -0.000097725 0.000107280 0.000503357 -0.000422037 -0.000107530 -0.000512419 -0.000158413 -0.000303170 -0.000535563 0.000960889 0.000009647 -0.000028249 -0.000494293 0.000021149 -0.000049172 -0.000018479 0.000016320 0.000350641 0.000078020 0.000074035 -0.000214879 -0.000251907 -0.000002595 0.000042720 -0.000025430 -0.000000337 0.000099027 0.000038722 -0.000048651 0.000098159 0.000038255 0.000048702 -0.000039535 0.000045686 0.000000683 184.12949999999995 AuxInfo=1/0/N:12,10,8,9,11,6,7,2,3,4,5,1/E:(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,8.1,9.1,10.1,11.1/rA:16SO1O1O1O1NNC3C3C3C3CHHHH/rB:;;;;s2s3;s4s5;s1;s6s8;s9;s1s7s10;s8;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000292195 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C5H4N2O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 184.12949999999995 0 1 AuxInfo=1/0/N:12,10,8,9,11,6,7,2,3,4,5,1/E:(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,8.1,9.1,10.1,11.1/rA:16SO1O1O1O1NNC3C3C3C3CHHHH/rB:;;;;s2s3;s4s5;s1;s6s8;s9;s1s7s10;s8;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18144.inp" -scrdir="/scratch/" chk=000292195-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 000292195 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 32 16 16 16 16 14 14 12 12 12 12 12 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 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| 0.000960 0.000261 0.003477 0.001034 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -2.932779e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 775.0497703947 136 316 136 48 48 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 0 184.12949999999995 AuxInfo=1/0/N:12,10,8,9,11,6,7,2,3,4,5,1/E:(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,8.1,9.1,10.1,11.1/rA:16SO1O1O1O1NNC3C3C3C3CHHHH/rB:;;;;s2s3;s4s5;s1;s6s8;s9;s1s7s10;s8;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;; 0.000000 4.959618 0.000000 4.617405 2.287057 0.000000 3.999659 5.282490 6.549087 0.000000 2.957178 6.436856 6.986369 2.299113 0.000000 4.058432 1.291318 1.294469 5.348958 6.035418 0.000000 2.817223 5.270579 6.090611 1.291075 1.296754 5.021879 0.000000 1.800010 3.661661 2.851500 4.852748 4.514906 2.527734 3.958229 0.000000 2.632580 2.357190 2.368792 4.277906 4.636921 1.464620 3.724890 1.404527 0.000000 2.672787 2.791783 3.677089 2.876089 3.647932 2.518641 2.529473 2.406426 1.434835 0.000000 1.806868 4.154519 4.689717 2.342205 2.339125 3.697102 1.445029 2.546257 2.322607 1.380615 0.000000 2.849243 4.478024 2.857350 6.336752 5.781563 3.194912 5.382722 1.497802 2.640131 3.865241 4.009409 0.000000 3.729262 2.562050 4.097156 2.721926 4.148690 2.815497 2.883159 3.430222 2.236922 1.090176 2.192660 4.835959 0.000000 3.589033 4.465261 2.643865 6.860323 6.445639 3.211913 5.979783 2.150303 2.985383 4.284657 4.592940 1.104654 5.164430 0.000000 3.589219 4.464785 2.643243 6.860029 6.445443 3.211641 5.979883 2.150305 2.985260 4.284600 4.593007 1.104651 5.164329 1.762561 0.000000 2.836740 5.527376 3.954909 6.704078 5.763526 4.258337 5.611434 2.162328 3.510778 4.545373 4.370695 1.102227 5.589090 1.797429 1.797436 0.000000 C5H4N2O4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.12949999999995 AuxInfo=1/0/N:12,10,8,9,11,6,7,2,3,4,5,1/E:(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,8.1,9.1,10.1,11.1/rA:16SO1O1O1O1NNC3C3C3C3CHHHH/rB:;;;;s2s3;s4s5;s1;s6s8;s9;s1s7s10;s8;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;; 1.4559625 0.5517039 0.4010906 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= 18408 LenC2= 3255 LenP2D= 11252. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.55D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 133 134 134 134 134 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -999.890037143191 -999.159415038040 0.730622105151 -997.297049842498 1.862365195542 -999.725086957618 -2.428037115120 -999.851087477195 -0.126000519577 -1000.25375852053 -0.402671043332 -1000.10814786028 0.145610660250 -1000.33593819058 -0.227790330301 -1000.39278404023 -0.056845849650 -1000.41101396615 -0.018229925926 -1000.41479121202 -0.003777245870 -1000.41496147422 -0.000170262193 -1000.41499690058 -0.000035426361 -1000.41499815826 -0.000001257678 -1000.41505262477 -0.000054466519 -1000.41505264042 -0.000000015647 -1000.41505233574 0.000000304686 -1000.41505266348 -0.000000327747 -1000.41505277321 -0.000000109726 -1000.41505277458 -0.000000001371 -1000.41505277495 -0.000000000371 -1000.41505277512 -0.000000000167 -1000.41505277512 -0.000000000007 -1000.41505277512 0.000000000002 -1000.41505278 24 9.969448031554e+02 -3.906564181724e+03 1.134154555398e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760116. IVT= 75922 IEndB= 75922 NGot= 939524096 MDV= 896049589 LenX= 896049589 LenY= 896030652 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= 9316 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= 939523796 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44689250. 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= 9316 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= 8.28D-15 1.96D-09 XBig12= 5.93D+02 1.85D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 8.28D-15 1.96D-09 XBig12= 9.30D+02 9.03D+00. 48 vectors produced by pass 2 Test12= 8.28D-15 1.96D-09 XBig12= 1.60D+00 1.83D-01. 48 vectors produced by pass 3 Test12= 8.28D-15 1.96D-09 XBig12= 3.18D-03 7.59D-03. 45 vectors produced by pass 4 Test12= 8.28D-15 1.96D-09 XBig12= 1.32D-06 1.91D-04. 14 vectors produced by pass 5 Test12= 8.28D-15 1.96D-09 XBig12= 3.79D-10 2.05D-06. 2 vectors produced by pass 6 Test12= 8.28D-15 1.96D-09 XBig12= 5.66D-14 2.71D-08. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 253 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 108.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 158.702 -4.396 124.955 0.003 0.001 41.383 372.517 -7.141 381.995 0.014 0.013 61.511 (Enter /mnt/data/applications/G09/g09/l716.exe) PT466.900S 2018-04-10T07:29:19.000+02:00 -88.18748 -18.82465 -18.82424 -18.82403 -18.82364 -14.24120 -14.23892 -10.02581 -10.01980 -10.01400 -9.98342 -9.94730 -7.78834 -5.81037 -5.80544 -5.79978 -1.13476 -1.13411 -0.97963 -0.97847 -0.88827 -0.79456 -0.77052 -0.71761 -0.69282 -0.62543 -0.54689 -0.53632 -0.51932 -0.49991 -0.49349 -0.49160 -0.46799 -0.45939 -0.44562 -0.42646 -0.41539 -0.38788 -0.37812 -0.37568 -0.29733 -0.29072 -0.28684 -0.28356 -0.27773 -0.27500 -0.26300 -0.26160 -0.16657 -0.16015 -0.08061 -0.06832 -0.01921 -0.01569 0.02967 0.06933 0.07369 0.10347 0.11529 0.12197 0.13197 0.14399 0.14719 0.17211 0.18823 0.21087 0.22872 0.23980 0.25293 0.25829 0.26123 0.28461 0.30591 0.30661 0.32209 0.32517 0.34473 0.38233 0.38403 0.40057 0.43024 0.45320 0.47918 0.49376 0.50027 0.50312 0.52132 0.52384 0.53985 0.54773 0.56656 0.57491 0.62633 0.64973 0.65531 0.67275 0.69209 0.70663 0.72198 0.74414 0.77973 0.80353 0.80796 0.85108 0.87049 0.87581 0.93468 0.96856 1.00644 1.04180 1.04755 1.08401 1.24497 1.26329 1.28805 1.37504 1.51977 1.53366 1.70383 1.72799 5.02745 5.05619 5.17682 7.42381 22.25001 22.44070 22.54848 22.60526 22.66663 31.28911 31.33590 41.42445 41.42591 41.52157 41.53296 191.69484 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 O N N C C C C C H H H H 0.375925 -0.191068 -0.200034 -0.187656 -0.201982 0.038035 0.086904 -0.162762 0.379360 -0.275426 -0.081988 -0.691873 0.339706 0.271290 0.271312 0.230258 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S O O O O N N C C C C C 0.375925 -0.191068 -0.200034 -0.187656 -0.201982 0.038035 0.086904 -0.162762 0.379360 0.064280 -0.081988 0.080987 0.00000 -7.38319057e-01 1.55353343e+00 -1.18474444e-03 1.58702294e+02 -4.39581019e+00 1.24955079e+02 3.11217905e-03 1.40637948e-03 4.13826437e+01 -8.0466 -0.0029 -0.0017 0.0012 3.1520 4.4904 54.5991 71.7497 115.2223 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 54.5410 71.7422 115.2146 134.4021 137.9897 158.3913 225.6012 291.7681 309.4820 321.2808 369.6266 443.8274 456.1662 492.1479 558.3370 639.0055 676.3534 683.6444 705.3919 715.5556 730.5858 840.5998 926.9078 1006.9082 1012.9310 1072.6925 1144.8793 1167.3883 1213.4427 1221.8761 1342.4938 1358.4293 1376.0653 1399.9210 1439.4777 1457.4904 1499.5738 1542.1344 2995.4385 3076.1334 3107.3268 3223.0210 10.0181 12.0536 5.2221 13.8376 1.0818 6.7931 6.0733 5.8939 4.1909 12.3207 11.5435 15.5166 5.1443 8.2842 5.1556 7.4996 10.3424 5.7846 7.7293 8.6751 10.1762 4.5124 1.3901 2.6570 1.4348 3.1926 2.3098 2.7831 12.6534 8.6998 8.0729 13.9728 6.6946 1.1890 1.0439 1.0994 10.4955 7.8502 1.0366 1.0960 1.1011 1.0964 0.0176 0.0366 0.0408 0.1473 0.0121 0.1004 0.1821 0.2956 0.2365 0.7493 0.9292 1.8008 0.6307 1.1822 0.9469 1.8042 2.7875 1.5929 2.2659 2.6170 3.2002 1.8786 0.7037 1.5871 0.8674 2.1645 1.7838 2.2346 10.9773 7.6527 8.5724 15.1918 7.4688 1.3730 1.2744 1.3760 13.9056 10.9995 5.4800 6.1103 6.2639 6.7107 0.1165 1.2807 0.7622 6.0229 1.7594 3.9940 0.7417 1.3942 1.4545 0.6540 0.3306 0.8486 7.4863 1.4718 0.3009 20.3981 18.4861 8.7160 14.3254 3.4962 9.0201 3.5686 28.5015 14.2015 4.2692 3.1721 22.8008 90.1608 375.7966 129.2093 161.7656 45.8804 81.4397 15.7358 17.1048 13.5081 118.0887 49.9296 0.6595 1.4483 12.7824 22.1032 16 8 8 8 8 7 7 6 6 6 6 6 1 1 1 1 0.00 0.00 0.09 0.00 0.00 0.50 0.00 0.00 -0.53 0.00 0.00 -0.21 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 -0.06 0.00 0.00 0.05 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.08 0.00 0.00 -0.05 0.21 0.22 -0.11 -0.21 -0.22 -0.11 0.00 0.00 0.44 0.00 0.00 0.08 0.00 0.00 -0.10 0.00 0.00 -0.22 0.00 0.00 0.48 0.00 0.00 -0.62 0.00 0.00 -0.09 0.00 0.00 -0.03 0.00 0.00 0.11 0.00 0.00 0.04 0.00 0.00 0.05 0.00 0.00 0.05 0.00 0.00 0.21 0.00 0.00 0.03 0.06 0.14 0.14 -0.06 -0.14 0.14 0.00 0.00 0.40 0.00 0.00 -0.15 0.00 0.00 0.09 0.00 0.00 0.01 0.00 0.00 0.19 0.00 0.00 0.16 0.00 0.00 -0.01 0.00 0.00 0.04 0.00 0.00 -0.03 0.00 0.00 -0.15 0.00 0.00 -0.24 0.00 0.00 -0.21 0.00 0.00 0.31 0.00 0.00 -0.24 -0.15 0.17 0.41 0.15 -0.17 0.41 0.00 0.00 0.44 -0.04 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