Gaussian 09 GINC-KIMIK2028 CBGUSER 000221762 EM64L-G09RevD.01 1-Dec-2017 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 170.1674 0 1 AuxInfo=1/0/N:12,9,11,10,8,7,5,4,6,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2/rA:21SON2C3C3C3C3C3CC3C3CHHHHHHHHH/rB:;;s2;s3s4;s1s2s3;s4;s5;s1;s7;s8s10;s9;s7;s8;s9;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22259.inp" -scrdir="/scratch/" chk=000221762.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 000221762 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 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 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 R21 R22 1 1 2 2 3 3 4 4 5 7 7 8 8 9 9 9 10 10 11 12 12 12 6 9 4 6 5 6 5 7 8 10 13 11 14 12 15 16 11 17 18 19 20 21 1.727 1.8291 1.4006 1.4271 1.4235 1.3151 1.4326 1.3886 1.3969 1.3976 1.0854 1.3961 1.0887 1.5115 1.1074 1.1073 1.4096 1.0905 1.0902 1.0998 1.0998 1.1007 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 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 A33 A34 A35 A36 6 4 5 2 2 5 3 3 4 1 1 2 4 4 10 5 5 11 1 1 1 12 12 15 7 7 11 8 8 10 9 9 9 19 19 20 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 9 6 6 5 7 7 4 8 8 2 3 3 10 13 13 11 14 14 12 15 16 15 16 16 11 17 17 10 18 18 19 20 21 20 21 21 102.0361 103.5433 105.4262 108.0913 128.3556 123.5532 108.1437 132.2253 119.6311 114.716 130.4884 114.7956 115.5422 121.9886 122.4692 117.2129 120.6626 122.1245 105.2925 110.1405 110.1343 112.234 112.2345 106.8429 121.9863 119.1066 118.9071 122.0744 119.1747 118.7509 112.6465 112.644 110.5913 107.4638 106.5589 106.56 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|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 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 9 9 6 6 6 6 6 4 4 6 6 5 5 2 2 7 7 2 2 5 5 3 3 4 4 4 4 13 13 5 5 14 14 1 1 1 15 15 15 16 16 16 7 7 17 17 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 6 6 9 9 9 4 4 6 6 5 5 6 6 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 11 11 11 11 2 3 12 15 16 5 7 1 3 4 8 1 2 3 8 3 8 10 13 10 13 11 14 11 14 11 17 11 17 10 18 10 18 19 20 21 19 20 21 19 20 21 8 18 8 18 0.0716 -179.9188 -179.9177 -58.7122 58.8795 0.0053 -179.9957 179.9921 -0.0159 -0.0147 179.9946 -179.9903 0.0192 0.0054 179.9975 -179.9936 -0.0015 -179.9986 0.0022 0.0002 -179.999 179.9905 -0.0083 0.0006 -179.9982 0.002 179.9982 -179.9988 -0.0026 0.0015 -179.9992 -179.9997 -0.0004 -60.8671 60.8941 -179.9866 179.3042 -58.9346 60.1847 58.9545 -179.2843 -60.1651 -0.003 179.9978 -179.9992 0.0015 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|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-06 114 126 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 21 21 21 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= 4465 NPrTT= 22433 LenC2= 4091 LenP2D= 13901. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 6.74D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00613 0.01336 0.01708 0.01735 0.01851 0.01930 0.02023 0.02063 0.02067 0.02112 0.02135 0.02160 0.02184 0.04546 0.05296 0.05577 0.05868 0.10713 0.13494 0.15217 0.15998 0.16000 0.16000 0.16000 0.16003 0.16067 0.16961 0.22001 0.22270 0.22641 0.24511 0.24793 0.25000 0.27190 0.29542 0.31587 0.32849 0.32881 0.33606 0.33701 0.33779 0.34763 0.34801 0.34975 0.35257 0.35442 0.36503 0.39672 0.41341 0.42476 0.42995 0.45622 0.46172 0.46956 0.49143 0.60471 RFO step: Lambda=-8.21453842D-06. 1 2 3 0.00163751 0.00000156 0.00000000 0.00000272 0.00000237 0.00000237 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 A33 A34 A35 A36 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 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 3.37785 3.60218 2.68530 2.73482 2.69120 2.49462 2.69084 2.64247 2.66348 2.67919 2.06620 2.67304 2.06646 2.90060 2.08030 2.08031 2.68905 2.06944 2.06972 2.08698 2.08697 2.08846 1.75747 1.79341 1.83275 1.88268 2.23765 2.16286 1.91009 2.28150 2.09159 2.06445 2.21289 2.00584 2.01938 2.13532 2.12849 2.04855 2.10817 2.12647 1.88404 1.87731 1.87732 1.95774 1.95774 1.90608 2.12083 2.07817 2.08419 2.12317 2.08186 2.07816 1.94798 1.94797 1.90588 1.89244 1.88369 1.88370 0.00066 -3.14117 3.14157 -1.02565 1.02558 -0.00008 3.14152 3.14150 0.00011 0.00004 -3.14155 -3.14146 -0.00009 0.00003 -3.14157 -3.14157 0.00002 3.14157 -0.00001 -0.00002 3.14159 3.14158 -0.00002 -0.00001 3.14159 0.00001 -3.14157 3.14159 0.00000 0.00000 3.14158 3.14159 -0.00001 -1.06030 1.06048 -3.14150 -3.12548 -1.00470 1.07651 1.00489 3.12566 -1.07631 0.00000 -3.14159 3.14158 0.00000 -0.00075 0.00094 0.00013 -0.00097 0.00000 -0.00006 0.00008 -0.00008 -0.00008 -0.00019 -0.00013 -0.00018 -0.00007 -0.00051 -0.00008 -0.00008 -0.00013 -0.00003 -0.00005 -0.00008 -0.00008 -0.00001 0.00037 -0.00007 -0.00036 -0.00013 -0.00002 0.00016 0.00003 0.00013 -0.00017 -0.00053 0.00000 0.00053 -0.00013 0.00008 0.00005 0.00001 -0.00004 0.00004 -0.00004 -0.00010 -0.00010 0.00012 0.00012 -0.00002 0.00004 0.00000 -0.00004 0.00009 -0.00002 -0.00007 0.00008 0.00008 0.00022 -0.00007 -0.00016 -0.00016 -0.00001 0.00000 0.00000 0.00007 -0.00007 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 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 -0.00001 0.00001 0.00000 0.00006 0.00009 0.00008 -0.00009 -0.00007 -0.00008 0.00000 0.00000 0.00000 0.00000 0.00040 0.00196 0.00097 -0.00045 0.00059 0.00011 -0.00065 -0.00036 -0.00030 -0.00042 -0.00024 -0.00041 -0.00018 -0.00021 -0.00013 -0.00013 -0.00040 -0.00013 -0.00013 -0.00027 -0.00027 -0.00010 -0.00053 0.00040 0.00048 -0.00016 -0.00002 0.00018 -0.00019 0.00020 -0.00001 0.00040 0.00014 -0.00054 -0.00016 0.00024 -0.00008 -0.00009 -0.00001 0.00011 0.00017 -0.00139 -0.00139 0.00055 0.00055 0.00131 0.00005 -0.00015 0.00010 0.00004 -0.00002 -0.00002 -0.00017 -0.00017 -0.00004 0.00019 0.00010 0.00010 -0.00002 -0.00005 -0.00004 -0.00008 -0.00001 -0.00002 -0.00001 0.00001 0.00003 0.00002 0.00002 -0.00001 -0.00003 0.00000 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 -0.00002 0.00000 -0.00001 0.00126 0.00127 0.00126 -0.00129 -0.00127 -0.00128 0.00000 0.00000 0.00000 0.00000 -0.00208 0.00493 0.00036 -0.00249 -0.00013 -0.00016 0.00047 0.00000 0.00001 -0.00021 -0.00029 -0.00023 -0.00013 -0.00163 -0.00031 -0.00031 -0.00014 -0.00004 -0.00008 -0.00017 -0.00017 0.00003 0.00128 -0.00083 -0.00191 -0.00035 -0.00041 0.00076 0.00062 0.00010 -0.00072 -0.00210 -0.00038 0.00248 -0.00053 0.00038 0.00015 0.00009 -0.00029 0.00020 -0.00044 -0.00152 -0.00153 0.00126 0.00126 0.00070 0.00008 0.00010 -0.00019 0.00031 0.00003 -0.00034 0.00052 0.00053 0.00119 -0.00018 -0.00108 -0.00109 -0.00037 0.00003 0.00002 0.00041 -0.00036 0.00018 0.00015 0.00002 -0.00033 -0.00019 -0.00016 -0.00006 0.00033 -0.00001 -0.00003 0.00003 0.00000 0.00003 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00029 0.00021 -0.00004 0.00112 0.00162 0.00136 -0.00171 -0.00121 -0.00146 0.00000 -0.00002 0.00002 0.00000 -0.00168 0.00689 0.00133 -0.00295 0.00046 -0.00005 -0.00018 -0.00035 -0.00029 -0.00063 -0.00053 -0.00064 -0.00031 -0.00184 -0.00044 -0.00044 -0.00054 -0.00017 -0.00021 -0.00044 -0.00044 -0.00007 0.00075 -0.00043 -0.00142 -0.00051 -0.00043 0.00094 0.00043 0.00030 -0.00073 -0.00170 -0.00024 0.00194 -0.00070 0.00062 0.00007 0.00000 -0.00030 0.00030 -0.00027 -0.00291 -0.00292 0.00181 0.00181 0.00199 0.00013 -0.00004 -0.00009 0.00035 0.00000 -0.00036 0.00035 0.00036 0.00115 0.00001 -0.00098 -0.00099 -0.00039 -0.00002 -0.00002 0.00033 -0.00036 0.00017 0.00014 0.00003 -0.00030 -0.00017 -0.00014 -0.00007 0.00030 -0.00001 -0.00003 0.00002 0.00000 0.00003 0.00002 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00031 0.00021 -0.00005 0.00238 0.00289 0.00263 -0.00300 -0.00248 -0.00275 0.00000 -0.00002 0.00002 0.00000 3.37617 3.60907 2.68663 2.73188 2.69166 2.49457 2.69066 2.64212 2.66319 2.67856 2.06567 2.67241 2.06615 2.89877 2.07986 2.07986 2.68851 2.06928 2.06951 2.08653 2.08653 2.08839 1.75822 1.79299 1.83133 1.88216 2.23722 2.16380 1.91052 2.28181 2.09086 2.06274 2.21266 2.00779 2.01868 2.13595 2.12856 2.04855 2.10787 2.12677 1.88378 1.87440 1.87440 1.95955 1.95955 1.90807 2.12096 2.07812 2.08410 2.12352 2.08186 2.07780 1.94833 1.94833 1.90703 1.89245 1.88270 1.88271 0.00027 -3.14118 3.14155 -1.02531 1.02522 0.00009 -3.14153 3.14153 -0.00019 -0.00013 3.14149 -3.14153 0.00020 0.00002 3.14158 -3.14155 0.00001 -3.14159 0.00001 -0.00002 3.14158 3.14156 -0.00003 0.00000 -3.14158 0.00001 -3.14159 -3.14158 0.00000 -0.00001 -3.14159 3.14158 -0.00001 -1.06061 1.06069 -3.14155 -3.12310 -1.00180 1.07914 1.00188 3.12318 -1.07906 0.00000 3.14158 -3.14158 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000970 0.000197 0.005129 0.001637 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.338237e-06 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 R21 R22 1 1 2 2 3 3 4 4 5 7 7 8 8 9 9 9 10 10 11 12 12 12 6 9 4 6 5 6 5 7 8 10 13 11 14 12 15 16 11 17 18 19 20 21 1.7875 1.9062 1.421 1.4472 1.4241 1.3201 1.4239 1.3983 1.4095 1.4178 1.0934 1.4145 1.0935 1.5349 1.1008 1.1009 1.423 1.0951 1.0952 1.1044 1.1044 1.1052 -DE/DX = -0.0008|-DE/DX = 0.0009|-DE/DX = 0.0001|-DE/DX = -0.001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0005|-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 = -0.0001|-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 A29 A30 A31 A32 A33 A34 A35 A36 6 4 5 2 2 5 3 3 4 1 1 2 4 4 10 5 5 11 1 1 1 12 12 15 7 7 11 8 8 10 9 9 9 19 19 20 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 9 6 6 5 7 7 4 8 8 2 3 3 10 13 13 11 14 14 12 15 16 15 16 16 11 17 17 10 18 18 19 20 21 20 21 21 100.6956 102.7551 105.0089 107.8696 128.2077 123.9228 109.44 130.7206 119.8394 118.2842 126.7894 114.9264 115.7017 122.345 121.9533 117.3733 120.7892 121.8376 107.9478 107.562 107.5625 112.1702 112.1705 109.2103 121.5144 119.0702 119.4154 121.6485 119.2816 119.0699 111.6112 111.6103 109.1989 108.4291 107.9273 107.9282 -DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0005|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002 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 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 9 9 6 6 6 6 6 4 4 6 6 5 5 2 2 7 7 2 2 5 5 3 3 4 4 4 4 13 13 5 5 14 14 1 1 1 15 15 15 16 16 16 7 7 17 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 6 6 9 9 9 4 4 6 6 5 5 6 6 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 11 11 11 2 3 12 15 16 5 7 1 3 4 8 1 2 3 8 3 8 10 13 10 13 11 14 11 14 11 17 11 17 10 18 10 18 19 20 21 19 20 21 19 20 21 8 18 8 0.0379 -179.9755 179.9985 -58.7652 58.7616 -0.0045 -180.0043 179.9946 0.0064 0.0021 180.0026 -179.9923 -0.0054 0.0018 180.0013 -179.9985 0.001 -180.0014 -0.0006 -0.001 179.9998 179.999 -0.001 -0.0004 -180.0004 0.0004 -179.999 -180.0004 0.0002 -0.0002 -180.0005 179.9998 -0.0005 -60.7508 60.7608 -179.9947 -179.0765 -57.5649 61.6796 57.5757 179.0873 -61.6682 0.0002 180.0004 -180.0004 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 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-0.32830 0.01531 0.06128 0.00908 -0.00019 0.06961 0.31469 -0.03787 -0.02903 -0.00696 -0.08985 -0.01384 -0.00724 -0.07040 -0.09116 0.00627 0.00120 -0.00001 -0.00331 -0.00840 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 N 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 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 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 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 N 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 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|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74104 1.22735 0.97774 1.00704 1.09252 0.81707 1.79004 1.79632 1.81060 0.21156 0.21043 0.20860 0.60177 0.68420 0.86041 0.28398 0.45283 0.88336 1.13240 0.85922 0.95580 0.90094 1.05747 1.11889 1.24637 0.22456 0.27778 0.46671 1.15976 0.83031 0.88505 0.76145 0.89179 1.12872 0.90325 -0.12698 0.28193 0.28920 1.17436 0.81388 0.77267 0.28799 0.74888 0.96611 0.85355 -0.04985 -0.03075 0.21005 1.17434 0.81398 0.76451 0.37239 0.91206 0.86270 0.82904 -0.07133 0.09607 0.23171 1.17445 0.81396 0.79453 0.47909 0.93300 0.75689 0.85676 -0.02507 0.18345 0.23410 1.17431 0.81413 0.74940 0.53317 0.91564 0.94298 0.79000 0.03642 0.16227 0.24168 1.17434 0.81409 0.75217 0.54123 0.90913 0.95658 0.76894 0.04504 0.14147 0.23047 1.17428 0.81423 0.72376 0.74895 0.89236 0.80905 0.96819 0.06933 0.10346 0.30488 1.17438 0.81415 0.75510 0.51132 0.92128 0.92977 0.76760 0.04635 0.04266 0.24701 1.17438 0.81415 0.75477 0.51298 0.94291 0.91057 0.76815 0.14640 -0.05169 0.24806 1.17418 0.81437 0.72175 0.68803 0.85726 0.93581 0.93853 0.10263 0.23770 0.20717 0.51508 0.23066 0.51429 0.22673 0.50666 0.21277 0.50669 0.21278 0.51745 0.25001 0.51771 0.24965 0.50995 0.25365 0.50994 0.25364 0.50975 0.25793 -0.6692 3.1452 -0.0001 3.2156 -59.9155 -78.2648 -80.4617 -4.6769 0.0041 -0.0010 12.9651 -5.3841 -7.5810 -4.6769 0.0041 -0.0010 69.5134 38.7669 0.0285 42.6911 20.5174 -0.0070 19.8231 6.4365 0.0239 0.0167 -2989.5394 -577.2147 -100.6988 -89.6733 -0.0267 -42.4473 -0.0817 -0.0860 -0.1136 -620.0134 -605.5060 -122.5565 -0.0028 -0.0183 -16.0730 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.1674 AuxInfo=1/0/N:12,9,11,10,8,7,5,4,6,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2/rA:21SON2C3C3C3C3C3CC3C3CHHHHHHHHH/rB:;;s2;s3s4;s1s2s3;s4;s5;s1;s7;s8s10;s9;s7;s8;s9;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.782270 0.000000 2.786396 2.333963 0.000000 3.944986 1.421001 2.324977 0.000000 3.936186 2.299694 1.424121 1.423931 0.000000 1.787481 1.447206 1.320094 2.240920 2.178182 0.000000 5.259423 2.536257 3.665992 1.398335 2.491048 3.617956 0.000000 5.284059 3.631933 2.575578 2.451806 1.409454 3.564090 2.906276 0.000000 1.906192 2.889697 4.145123 4.308846 4.885463 2.844887 5.325790 6.294284 0.000000 6.310025 3.754453 4.211064 2.384318 2.809498 4.557496 1.417765 2.477503 6.625757 0.000000 6.318200 4.170402 3.793131 2.768412 2.412623 4.534895 2.478717 1.414514 7.027509 1.422984 0.000000 2.791560 4.421252 5.440767 5.837818 6.333258 4.206668 6.855000 7.740795 1.534934 8.160686 8.537883 0.000000 5.645282 2.868711 4.509859 2.187880 3.485602 4.190989 1.093384 3.999645 5.332208 2.201436 3.477348 6.812428 0.000000 5.686748 4.481175 2.901639 3.449465 2.181799 4.110497 3.999789 1.093523 6.940460 3.475319 2.197398 8.311804 5.093149 0.000000 2.472202 2.719806 4.257374 4.079585 4.806986 2.979961 4.966492 6.183129 1.100848 6.291945 6.797613 2.200717 4.885864 6.903471 0.000000 2.472211 2.720311 4.257162 4.079853 4.806934 2.979937 4.966885 6.183008 1.100851 6.292174 6.797632 2.200723 4.886473 6.903215 1.794781 0.000000 7.328808 4.682587 5.305133 3.383833 3.904361 5.601654 2.172109 3.458856 7.497884 1.095102 2.180556 9.026857 2.528674 4.368830 7.108232 7.108527 0.000000 7.343472 5.264867 4.722422 3.863399 3.409030 5.571429 3.458450 2.171611 8.115660 2.176911 1.095247 9.621071 4.369037 2.527187 7.883880 7.883853 2.492986 0.000000 2.986547 4.911439 5.673711 6.292321 6.663804 4.526755 7.368587 8.049962 2.196439 8.629884 8.921041 1.104380 7.390482 8.546995 3.121314 2.554794 9.526402 9.987702 0.000000 2.986629 4.911151 5.673929 6.292141 6.663870 4.526813 7.368292 8.050084 2.196428 8.629697 8.921033 1.104379 7.390026 8.547250 2.554709 3.121312 9.526149 9.987733 1.791772 0.000000 3.787109 4.946977 6.294205 6.360374 7.041847 5.006325 7.217517 8.448473 2.166356 8.585562 9.117099 1.105165 7.008399 9.106722 2.544140 2.544073 9.366634 10.211075 1.786735 1.786744 0.000000 2.5977605 0.4061880 0.3528538 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= 144 144 144 144 144 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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= 4465 NPrTT= 22433 LenC2= 4080 LenP2D= 13750. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 7.39D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 142 142 143 143 143 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -875.413438365072 -875.380506702567 0.032931662505 -875.599363641354 -0.218856938788 -875.602707905328 -0.003344263973 -875.660796941336 -0.058089036008 -875.664641618631 -0.003844677295 -875.664988346618 -0.000346727987 -875.665030658639 -0.000042312021 -875.665038850617 -0.000008191977 -875.665085918467 -0.000047067850 -875.665085979935 -0.000000061468 -875.665086003011 -0.000000023076 -875.665086092765 -0.000000089754 -875.665086105630 -0.000000012865 -875.665086106449 -0.000000000819 -875.665086106482 -0.000000000033 -875.665086106485 -0.000000000003 -875.665086106 17 8.728242973156e+02 -3.536489844953e+03 1.048807152855e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255026. IVT= 84292 IEndB= 84292 NGot= 939524096 MDV= 881857259 LenX= 881857259 LenY= 881835502 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.63279535e-01 1.23740440e+00 -5.12100217e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.015546722 -0.032352200 0.000020163 0.000059596 0.011732641 0.000021102 0.002834220 -0.009646001 0.000023366 0.007379859 -0.009258583 -0.000005556 -0.016048475 0.009935176 -0.000006169 0.018405981 0.004110854 -0.000041269 -0.009605007 0.005047961 0.000002604 -0.003194702 -0.012386685 -0.000007502 0.002855239 0.024345920 -0.000018303 0.012827647 0.005601488 -0.000002445 0.012133708 0.001250977 0.000003697 -0.016339304 0.005385018 0.000015930 -0.000900716 0.005454472 0.000002304 0.001260782 -0.003071165 -0.000001874 -0.001527759 -0.003477661 -0.001721838 -0.001512680 -0.003452687 0.001720387 0.002228675 0.002401265 0.000003287 0.003386374 -0.000738514 0.000000087 0.000624025 -0.002181617 -0.003156671 0.000638546 -0.002169639 0.003154963 0.000040713 0.003468978 -0.000006263 0.032352200 0.008011181 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -875.671968216996 -875.672005735308 -0.000037518312 -875.672002124938 0.000003610370 -875.672010295078 -0.000008170140 -875.672010603840 -0.000000308762 -875.672010616990 -0.000000013150 -875.672010623514 -0.000000006524 -875.672010624504 -0.000000000990 -875.672010624563 -0.000000000059 -875.672010624564 -0.000000000001 -875.672010625 10 8.723105940156e+02 -3.512231055656e+03 1.037044597387e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255026. IVT= 84292 IEndB= 84292 NGot= 939524096 MDV= 881857259 LenX= 881857259 LenY= 881835502 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= 10731 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 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 V V V V V V V V V V V -88.114953 -18.839733 -14.010354 -10.014898 -9.971287 -9.946313 -9.944385 -9.923876 -9.917726 -9.916446 -9.914433 -9.908434 -7.716071 -5.739616 -5.733876 -5.725269 -1.032036 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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 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 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 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 N 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 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|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74108 1.22729 0.97855 1.00675 1.09529 0.84004 1.78823 1.79546 1.81091 0.21209 0.21100 0.20890 0.57405 0.66627 0.85961 0.29714 0.49536 0.90901 1.13245 0.85918 0.95878 0.91030 1.04294 1.10976 1.24661 0.22986 0.28761 0.46888 1.15980 0.83026 0.88846 0.76913 0.89292 1.12222 0.89846 -0.11790 0.27780 0.29108 1.17439 0.81388 0.77229 0.30195 0.74317 0.96124 0.85289 -0.05478 -0.03695 0.21153 1.17434 0.81399 0.76459 0.37628 0.90714 0.86728 0.82800 -0.06491 0.08460 0.23196 1.17454 0.81397 0.79048 0.50197 0.91120 0.74716 0.84195 -0.02322 0.17197 0.23516 1.17434 0.81415 0.74872 0.55035 0.90525 0.93861 0.78603 0.03320 0.15990 0.24561 1.17438 0.81410 0.75223 0.55241 0.90151 0.95073 0.76335 0.04087 0.14362 0.23393 1.17436 0.81424 0.72489 0.75633 0.88087 0.77885 0.96805 0.07227 0.12533 0.28516 1.17442 0.81418 0.75515 0.52367 0.91348 0.92312 0.76278 0.05349 0.04100 0.25125 1.17441 0.81418 0.75467 0.52494 0.93707 0.90306 0.76302 0.14085 -0.04329 0.25184 1.17422 0.81439 0.72232 0.69357 0.84696 0.93123 0.93624 0.10383 0.22588 0.21002 0.51132 0.23855 0.51203 0.23200 0.50955 0.21225 0.50955 0.21226 0.51500 0.25434 0.51518 0.25473 0.50819 0.25845 0.50819 0.25845 0.50741 0.26314 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S O N C C C C C C C C C H H H H H H H H H 0.282943 -0.246371 -0.012221 0.260379 0.016727 -0.165178 -0.356181 -0.327146 -0.580375 -0.212543 -0.220770 -0.658667 0.250127 0.255971 0.278203 0.278189 0.230659 0.230087 0.233360 0.233359 0.229447 0.00000 -2.67937239e-01 1.21043492e+00 -1.05369940e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6810 3.0766 -0.0003 3.1511 -58.4838 -78.0595 -80.8311 -4.6741 0.0007 0.0001 13.9743 -5.6014 -8.3729 -4.6741 0.0007 0.0001 63.1716 37.9294 0.0126 42.3025 21.6706 -0.0064 18.4274 6.5207 0.0075 0.0069 -3089.6898 -582.4674 -101.6156 -99.4352 0.0231 -48.9361 -0.0176 0.0358 -0.0282 -639.6989 -631.2638 -124.9233 0.0034 0.0102 -19.4770 0 -875.6720106 8.065E-9 3.47E-4 10.3895466,-4.164469,-6.2250776,-3.4750908,0.0005175,0.0000782 C01 [X(C9H9N1O1S1)] -0.2679372 1.2104349 -0.0001054 @ 0.001159039 -0.000423201 -0.000002806 -0.000815232 -0.000810726 -0.000010148 -0.000228402 -0.000304526 -0.000009358 0.000452730 0.000081957 0.000001680 -0.000181505 -0.000189825 0.000002530 0.000280533 0.000626066 0.000016066 0.000000142 0.000186227 0.000000597 0.000182450 0.000193002 0.000000445 -0.001165383 0.001208468 0.000000665 -0.000136126 -0.000091962 0.000000331 -0.000184231 -0.000023465 0.000000419 0.000807380 -0.000160836 -0.000000946 0.000046693 -0.000122722 -0.000000050 -0.000054307 0.000056892 -0.000000091 0.000090041 -0.000173164 -0.000039011 0.000089798 -0.000174741 0.000039188 -0.000009430 -0.000038431 -0.000000346 -0.000038698 0.000040532 -0.000000280 -0.000063068 0.000101946 0.000067567 -0.000064035 0.000101613 -0.000067502 -0.000168387 -0.000083104 0.000001049 170.1674 AuxInfo=1/0/N:12,9,11,10,8,7,5,4,6,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2/rA:21SON2C3C3C3C3C3CC3C3CHHHHHHHHH/rB:;;s2;s3s4;s1s2s3;s4;s5;s1;s7;s8s10;s9;s7;s8;s9;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000221762 EM64L-G09RevD.01 1-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C9H9NOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 170.1674 0 1 AuxInfo=1/0/N:12,9,11,10,8,7,5,4,6,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2/rA:21SON2C3C3C3C3C3CC3C3CHHHHHHHHH/rB:;;s2;s3s4;s1s2s3;s4;s5;s1;s7;s8s10;s9;s7;s8;s9;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16337.inp" -scrdir="/scratch/" chk=000221762-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 000221762 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 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 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| 0.001224 0.000351 0.007645 0.002738 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.348033e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 727.2038388768 146 336 146 47 47 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 21 21 21 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 0 170.1674 AuxInfo=1/0/N:12,9,11,10,8,7,5,4,6,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2/rA:21SON2C3C3C3C3C3CC3C3CHHHHHHHHH/rB:;;s2;s3s4;s1s2s3;s4;s5;s1;s7;s8s10;s9;s7;s8;s9;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.782270 0.000000 2.786396 2.333963 0.000000 3.944987 1.421001 2.324977 0.000000 3.936186 2.299694 1.424122 1.423930 0.000000 1.787481 1.447206 1.320094 2.240920 2.178183 0.000000 5.259423 2.536258 3.665993 1.398336 2.491048 3.617957 0.000000 5.284059 3.631933 2.575578 2.451805 1.409453 3.564090 2.906276 0.000000 1.906192 2.889697 4.145123 4.308846 4.885463 2.844887 5.325791 6.294284 0.000000 6.310025 3.754453 4.211064 2.384317 2.809497 4.557496 1.417764 2.477503 6.625757 0.000000 6.318200 4.170402 3.793131 2.768411 2.412623 4.534895 2.478717 1.414514 7.027509 1.422983 0.000000 2.791560 4.421252 5.440767 5.837818 6.333258 4.206668 6.855001 7.740794 1.534933 8.160686 8.537883 0.000000 5.645282 2.868711 4.509859 2.187881 3.485603 4.190989 1.093384 3.999645 5.332209 2.201436 3.477348 6.812429 0.000000 5.686748 4.481176 2.901639 3.449465 2.181799 4.110497 3.999790 1.093523 6.940460 3.475319 2.197398 8.311804 5.093150 0.000000 2.472201 2.719805 4.257374 4.079585 4.806986 2.979961 4.966493 6.183129 1.100848 6.291945 6.797613 2.200717 4.885864 6.903472 0.000000 2.472211 2.720311 4.257162 4.079853 4.806934 2.979936 4.966885 6.183008 1.100852 6.292174 6.797631 2.200724 4.886472 6.903215 1.794781 0.000000 7.328808 4.682588 5.305133 3.383832 3.904360 5.601654 2.172109 3.458856 7.497884 1.095102 2.180556 9.026857 2.528674 4.368831 7.108232 7.108527 0.000000 7.343472 5.264868 4.722423 3.863399 3.409030 5.571430 3.458450 2.171612 8.115661 2.176911 1.095248 9.621072 4.369037 2.527187 7.883881 7.883853 2.492986 0.000000 2.986547 4.911440 5.673711 6.292322 6.663804 4.526755 7.368588 8.049962 2.196439 8.629884 8.921041 1.104380 7.390482 8.546995 3.121314 2.554795 9.526402 9.987703 0.000000 2.986629 4.911151 5.673929 6.292142 6.663870 4.526813 7.368293 8.050084 2.196428 8.629697 8.921034 1.104379 7.390026 8.547251 2.554709 3.121313 9.526149 9.987734 1.791772 0.000000 3.787109 4.946977 6.294205 6.360374 7.041847 5.006324 7.217517 8.448472 2.166355 8.585561 9.117099 1.105165 7.008399 9.106722 2.544139 2.544073 9.366634 10.211075 1.786736 1.786743 0.000000 C9H9NOS 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 0 170.1674 AuxInfo=1/0/N:12,9,11,10,8,7,5,4,6,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2/rA:21SON2C3C3C3C3C3CC3C3CHHHHHHHHH/rB:;;s2;s3s4;s1s2s3;s4;s5;s1;s7;s8s10;s9;s7;s8;s9;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 2.5977604 0.4061880 0.3528538 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= 4465 NPrTT= 22433 LenC2= 4080 LenP2D= 13750. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 7.39D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 143 143 143 143 143 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -875.429113369890 -875.385034230464 0.044079139427 -875.607363468680 -0.222329238217 -875.604486900245 0.002876568435 -875.664435585292 -0.059948685047 -875.671287164304 -0.006851579012 -875.671862249468 -0.000575085164 -875.671917270800 -0.000055021332 -875.671927994678 -0.000010723878 -875.672002945620 -0.000074950942 -875.672002938732 0.000000006887 -875.672003040691 -0.000000101959 -875.672003115707 -0.000000075016 -875.672003127299 -0.000000011592 -875.672003128215 -0.000000000916 -875.672003128305 -0.000000000089 -875.672003128306 -0.000000000001 -875.672003128 17 8.723106427024e+02 -3.512231127399e+03 1.037044642692e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255266. IVT= 84532 IEndB= 84532 NGot= 939524096 MDV= 881857019 LenX= 881857019 LenY= 881835262 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= 10731 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59177139. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 7.05D-15 1.52D-09 XBig12= 4.41D+02 1.66D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 7.05D-15 1.52D-09 XBig12= 1.03D+02 3.46D+00. 63 vectors produced by pass 2 Test12= 7.05D-15 1.52D-09 XBig12= 6.95D-01 9.60D-02. 63 vectors produced by pass 3 Test12= 7.05D-15 1.52D-09 XBig12= 5.09D-04 3.41D-03. 48 vectors produced by pass 4 Test12= 7.05D-15 1.52D-09 XBig12= 1.25D-07 5.61D-05. 11 vectors produced by pass 5 Test12= 7.05D-15 1.52D-09 XBig12= 1.35D-11 3.77D-07. 2 vectors produced by pass 6 Test12= 7.05D-15 1.52D-09 XBig12= 1.45D-15 4.49D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 313 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 207.340 -0.241 118.081 -0.007 -0.007 56.735 361.777 0.952 259.135 -0.022 -0.024 86.094 (Enter /mnt/data/applications/G09/g09/l716.exe) PT661.100S Fri Dec 1 13:48:58 2017 -88.11495 -18.83973 -14.01035 -10.01490 -9.97129 -9.94631 -9.94438 -9.92388 -9.91772 -9.91644 -9.91443 -9.90843 -7.71607 -5.73961 -5.73387 -5.72527 -1.03203 -0.86142 -0.78814 -0.75468 -0.69695 -0.68907 -0.65712 -0.57613 -0.56722 -0.55484 -0.53182 -0.47242 -0.45547 -0.43755 -0.42914 -0.41570 -0.40536 -0.39985 -0.36840 -0.35766 -0.34669 -0.33524 -0.33432 -0.32061 -0.31629 -0.30270 -0.30208 -0.24977 -0.24116 -0.22512 -0.19945 -0.06234 -0.03689 -0.02493 -0.00835 0.01150 0.07104 0.08777 0.10283 0.10423 0.11573 0.12768 0.13845 0.14474 0.15082 0.15448 0.16122 0.17311 0.17775 0.18030 0.21967 0.23096 0.24076 0.25024 0.25998 0.26022 0.26941 0.27668 0.27717 0.29931 0.31189 0.31581 0.32709 0.32801 0.34880 0.35915 0.36321 0.37245 0.38172 0.39587 0.39885 0.40289 0.42203 0.42266 0.43168 0.45374 0.48115 0.49928 0.50493 0.56270 0.58440 0.59463 0.59914 0.61130 0.61897 0.62605 0.63332 0.67119 0.69087 0.71088 0.74375 0.77947 0.82016 0.88002 0.89073 0.90132 0.91709 0.93874 0.97859 0.98942 1.00979 1.04462 1.05692 1.07394 1.08718 1.11246 1.13820 1.18441 1.20793 1.26044 1.26512 1.44110 1.45273 1.74522 5.10746 5.12130 5.22774 7.43424 22.30020 22.43050 22.50372 22.52043 22.56064 22.60898 22.62064 22.65379 22.75848 31.53561 41.51105 191.69471 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 21 S O N C C C C C C C C C H H H H H H H H H 0.282963 -0.246360 -0.012207 0.260345 0.016744 -0.165224 -0.356173 -0.327157 -0.580353 -0.212535 -0.220766 -0.658661 0.250129 0.255972 0.278199 0.278184 0.230657 0.230084 0.233358 0.233357 0.229443 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 N C C C C C C C C C 0.282963 -0.246360 -0.012207 0.260345 0.016744 -0.165224 -0.106043 -0.071185 -0.023970 0.018122 0.009317 0.037496 0.00000 2.41896646e-01 1.21591588e+00 1.04686591e-04 2.07340352e+02 -2.40988190e-01 1.18081206e+02 -7.04357615e-03 -7.24550632e-03 5.67345889e+01 -0.0031 -0.0023 -0.0007 6.7828 9.8987 15.9357 35.2809 54.5085 95.4499 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 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|A|A|A 35.2323 54.5051 95.4476 109.9794 238.9924 239.3037 242.8661 273.6257 293.8830 415.2003 422.8861 473.9305 570.7831 580.1966 608.5907 622.4469 630.8532 746.1941 758.7088 774.9345 786.5760 822.1716 859.7094 861.4754 938.0754 978.5771 991.9134 998.3026 1008.9611 1043.9160 1071.7806 1095.2403 1152.2945 1164.2589 1226.6545 1239.7588 1277.8149 1284.2124 1396.4787 1400.0951 1433.9567 1454.3526 1455.7775 1471.7631 1472.0074 1483.2681 1605.9697 1618.1873 2989.1864 3046.2314 3085.4140 3086.7910 3128.5683 3138.4619 3155.8352 3173.6440 3180.5693 4.8586 1.8467 3.9278 7.6446 1.1788 5.6461 4.3782 3.8519 6.8069 8.7405 3.0262 7.4054 3.9537 8.8125 7.1421 4.7590 9.3352 3.2934 1.4342 6.9218 1.1113 11.2776 1.3818 7.1198 1.3782 1.3021 2.2885 2.9068 2.7961 1.2096 2.3117 2.0866 1.5098 1.8556 3.0533 1.2280 1.4647 1.2527 4.7908 1.2056 3.0308 1.1658 2.3624 9.1900 1.0381 1.0485 7.5404 8.0238 1.0355 1.0586 1.0979 1.1016 1.1089 1.0862 1.0914 1.0955 1.0993 0.0036 0.0032 0.0211 0.0545 0.0397 0.1905 0.1522 0.1699 0.3464 0.8878 0.3189 0.9800 0.7589 1.7478 1.5586 1.0863 2.1889 1.0804 0.4864 2.4490 0.4051 4.4915 0.6017 3.1132 0.7146 0.7347 1.3266 1.7068 1.6771 0.7766 1.5645 1.4747 1.1812 1.4820 2.7069 1.1121 1.4091 1.2172 5.5046 1.3924 3.6718 1.4528 2.9498 11.7285 1.3253 1.3591 11.4582 12.3791 5.4514 5.7879 6.1580 6.1841 6.3946 6.3038 6.4042 6.5012 6.5520 0.8162 0.2230 0.8601 1.7066 0.0002 3.3910 0.2645 2.0859 0.0605 6.2758 7.0071 1.4544 0.0407 1.6075 0.8569 7.0925 0.0823 19.2936 93.6046 35.0080 8.3525 17.5909 0.1752 2.1490 4.4767 0.0121 89.6767 54.1715 23.2095 0.3796 1.3174 9.8943 2.7947 0.9868 28.1160 0.5394 5.0687 38.5354 18.0368 24.1401 105.6722 15.1068 15.6029 249.6680 16.3801 8.3931 4.0684 0.3668 28.5627 5.7857 21.0518 12.1119 22.8978 3.5173 14.4296 11.1125 11.8569 16 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 0.00 0.19 0.00 0.00 0.19 0.00 0.00 -0.07 0.00 0.00 0.09 0.00 0.00 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