Gaussian 09 GINC-KIMIK2154 CBGUSER 000117983 EM64L-G09RevD.01 28-Aug-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 216.2390999999999 0 1 AuxInfo=1/0/N:11,12,14,13,10,9,7,6,8,5,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.1,14.3/rA:24S3SO1NN2C3C3C3C3C3CCC3C3HHHHHHHHHH/rB:;s1;s1;;s2;s5s6;s1s2s5;s6;s7;s4;s4;s9;s10s13;s9;s10;s11;s11;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29280.inp" -scrdir="/scratch/" chk=000117983.chk nprocshared=12 mem=21GB #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 000117983 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 32 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 14.0030740 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 1.0078250 0 0 0 2 2 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 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 R23 R24 R25 1 1 1 2 2 4 4 5 5 6 6 7 9 9 10 10 11 11 11 12 12 12 13 13 14 3 4 8 6 8 11 12 7 8 7 9 10 13 15 14 16 17 18 19 20 21 22 14 23 24 1.5155 1.6875 1.8004 1.7243 1.7104 1.4661 1.466 1.3872 1.3126 1.3982 1.4041 1.4119 1.3972 1.0857 1.3978 1.0863 1.0962 1.0966 1.094 1.0929 1.0967 1.0963 1.3905 1.0869 1.0866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A37 A38 A39 A40 A41 3 3 4 6 1 1 11 7 2 2 7 5 5 6 1 1 2 6 6 13 7 7 14 4 4 4 17 17 18 4 4 4 20 20 21 9 9 14 10 10 13 1 1 1 2 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 4 8 8 8 11 12 12 8 7 9 9 6 10 10 2 5 5 13 15 15 14 16 16 17 18 19 18 19 19 20 21 22 21 22 22 14 23 23 13 24 24 113.9972 108.2356 95.6435 89.6722 117.8352 118.5335 109.2278 109.5665 109.0805 129.0379 121.8816 115.1763 126.1482 118.6755 121.8375 121.658 116.5045 118.2904 121.2495 120.4601 119.7463 120.305 119.9487 111.023 109.8898 114.1379 105.8905 108.1337 107.3762 114.6576 109.4326 111.0193 107.0096 108.2771 106.0212 120.8682 119.4664 119.6654 120.538 119.6241 119.8378 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D47 D48 D49 D50 D51 D52 3 3 8 8 3 3 4 4 8 8 6 6 1 1 1 12 12 12 1 1 1 11 11 11 8 8 7 7 2 2 9 9 2 2 7 7 5 5 6 6 6 6 15 15 7 7 16 16 9 9 23 23 1 1 1 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 13 4 4 4 4 8 8 8 8 6 6 8 8 11 11 11 11 11 11 12 12 12 12 12 12 7 7 8 8 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 11 12 11 12 2 5 2 5 7 9 1 5 17 18 19 17 18 19 20 21 22 20 21 22 6 10 1 2 5 10 5 10 13 15 13 15 14 16 14 16 14 23 14 23 13 24 13 24 10 24 10 24 52.8434 -171.8404 -59.9985 75.3177 32.3783 -147.5746 149.9489 -30.004 0.0039 -179.9874 -179.9618 -0.0066 -44.8201 -161.6264 77.7002 176.045 59.2387 -61.4347 -84.4997 155.2831 38.5979 54.3096 -65.9076 177.4072 -0.0038 -179.9997 179.9624 0.0071 -0.0009 179.9954 179.9911 -0.0127 -179.9992 -0.0103 0.0106 179.9994 -179.9928 0.0143 0.0114 -179.9815 -0.0073 179.9991 -179.9962 0.0102 -0.0085 -179.9995 179.9844 -0.0066 0.0065 179.9975 -179.9999 -0.0089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 128 144 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 24 24 24 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= 6328 NPrTT= 31198 LenC2= 5760 LenP2D= 18702. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 6.63D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00354 0.00545 0.00827 0.01086 0.01455 0.01583 0.01899 0.02016 0.02024 0.02032 0.02062 0.02095 0.02155 0.02158 0.02181 0.03512 0.06965 0.07026 0.07642 0.07750 0.09663 0.10806 0.14957 0.15718 0.15991 0.16000 0.16000 0.16012 0.16036 0.16064 0.16093 0.16267 0.16456 0.17083 0.18651 0.20814 0.22002 0.22395 0.22793 0.23971 0.24649 0.25199 0.26498 0.30229 0.32300 0.34049 0.34073 0.34099 0.34245 0.34427 0.34614 0.35185 0.35221 0.35273 0.35384 0.36879 0.37296 0.40317 0.41201 0.44133 0.45448 0.46133 0.46667 0.48501 0.60679 0.64250 RFO step: Lambda=-3.47963517D-07. 1 2 3 0.00172552 0.00000169 0.00000000 0.00000291 0.00000256 0.00000256 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 A37 A38 A39 A40 A41 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 D47 D48 D49 D50 D51 D52 3.12236 3.63551 3.59895 3.43772 3.48982 2.79194 2.79969 2.67158 2.47158 2.71497 2.66372 2.67407 2.66893 2.06748 2.65940 2.06714 2.09174 2.08848 2.10265 2.10075 2.08918 2.08670 2.68827 2.06960 2.06904 1.80169 1.74862 1.77652 1.48933 1.92828 1.93097 2.01958 1.94062 1.94167 2.22811 2.11338 1.99897 2.18706 2.09714 2.05807 2.17084 2.05418 2.06039 2.11924 2.10355 2.07120 2.08437 2.12762 1.88883 1.88433 1.98513 1.88412 1.91188 1.90687 1.98968 1.87415 1.91625 1.89824 1.89778 1.88500 2.11513 2.08102 2.08703 2.10913 2.08913 2.08492 0.66694 2.92650 -1.14075 1.11881 -0.05827 3.09869 1.79115 -1.33508 -0.00330 -3.13736 -3.12387 0.00340 -0.65729 -2.69246 1.47153 -2.86840 1.37961 -0.73959 -1.29052 2.88870 0.84347 0.91924 -1.18473 3.05323 -0.00045 3.13646 3.12388 -0.00238 0.00298 -3.13419 3.13760 0.00043 3.13376 -0.00616 0.00037 -3.13954 -3.13744 0.00215 -0.00077 3.13882 -0.00083 -3.14047 3.13910 -0.00054 0.00032 3.14043 -3.13922 0.00089 0.00050 -3.13962 3.14013 0.00002 -0.00014 -0.00007 -0.00006 0.00010 -0.00009 -0.00011 -0.00007 0.00008 0.00010 0.00000 -0.00001 -0.00001 0.00003 0.00000 0.00002 0.00000 -0.00008 0.00002 0.00005 0.00006 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00014 -0.00001 0.00010 -0.00005 -0.00005 -0.00006 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00006 0.00006 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00004 0.00007 0.00004 -0.00003 -0.00004 0.00005 0.00002 0.00000 -0.00004 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00001 -0.00004 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00003 -0.00005 -0.00002 0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00003 0.00003 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 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 -0.00017 -0.00210 0.00054 0.00007 -0.00017 -0.00023 -0.00019 0.00010 0.00001 -0.00005 -0.00002 -0.00003 0.00001 -0.00002 0.00002 -0.00001 -0.00013 0.00001 0.00006 0.00006 -0.00004 0.00004 -0.00005 -0.00001 -0.00001 0.00018 0.00003 -0.00022 -0.00002 0.00096 0.00020 0.00010 -0.00010 -0.00001 -0.00004 0.00005 0.00002 0.00001 -0.00003 0.00013 -0.00024 0.00011 -0.00003 0.00003 0.00000 0.00000 0.00003 -0.00004 0.00024 0.00003 0.00000 0.00011 -0.00014 -0.00023 -0.00001 0.00030 0.00019 -0.00010 -0.00025 -0.00013 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00002 0.00015 0.00126 0.00013 0.00124 -0.00068 -0.00067 -0.00054 -0.00053 -0.00034 0.00002 0.00048 0.00047 -0.00127 -0.00155 -0.00128 -0.00253 -0.00280 -0.00253 -0.00072 -0.00080 -0.00092 0.00091 0.00083 0.00071 0.00015 0.00004 -0.00045 -0.00044 0.00020 0.00030 -0.00013 -0.00003 -0.00031 -0.00030 0.00008 0.00009 0.00009 0.00002 -0.00002 -0.00009 -0.00009 -0.00005 -0.00010 -0.00006 0.00001 -0.00003 0.00008 0.00004 0.00005 0.00009 0.00000 0.00005 -0.00013 0.00050 -0.00033 0.00025 -0.00032 -0.00021 -0.00010 0.00012 0.00022 0.00007 0.00000 0.00000 0.00006 0.00002 0.00005 0.00002 -0.00021 0.00007 0.00014 0.00011 0.00002 0.00001 0.00008 0.00002 0.00002 0.00009 0.00021 0.00088 0.00001 0.00010 -0.00016 -0.00022 -0.00015 -0.00006 -0.00002 0.00008 0.00004 -0.00001 -0.00003 0.00003 -0.00019 0.00017 -0.00005 0.00004 0.00001 -0.00002 0.00003 -0.00001 -0.00014 -0.00032 0.00041 0.00036 -0.00005 -0.00025 0.00024 -0.00002 -0.00014 -0.00008 -0.00005 0.00004 -0.00001 0.00000 0.00002 0.00004 -0.00004 0.00000 0.00032 -0.00001 -0.00019 -0.00052 -0.00115 -0.00149 -0.00077 -0.00111 0.00027 0.00023 -0.00066 -0.00034 -0.00184 -0.00201 -0.00173 -0.00153 -0.00171 -0.00143 0.00066 0.00062 0.00065 0.00048 0.00044 0.00047 -0.00008 -0.00041 0.00064 0.00031 -0.00018 0.00013 -0.00015 0.00016 -0.00017 -0.00006 -0.00020 -0.00010 0.00032 0.00024 -0.00003 -0.00011 0.00012 0.00010 0.00001 0.00000 -0.00006 -0.00003 0.00002 0.00005 0.00001 -0.00001 0.00003 0.00000 -0.00030 -0.00159 0.00021 0.00033 -0.00049 -0.00044 -0.00028 0.00022 0.00023 0.00002 -0.00002 -0.00002 0.00007 0.00000 0.00006 0.00000 -0.00034 0.00008 0.00020 0.00018 -0.00002 0.00005 0.00003 0.00002 0.00001 0.00028 0.00024 0.00066 -0.00001 0.00107 0.00006 -0.00010 -0.00025 -0.00007 -0.00005 0.00013 0.00005 0.00000 -0.00006 0.00015 -0.00043 0.00028 -0.00008 0.00007 0.00001 -0.00002 0.00007 -0.00005 0.00010 -0.00029 0.00040 0.00047 -0.00019 -0.00048 0.00023 0.00028 0.00005 -0.00018 -0.00031 -0.00008 -0.00002 -0.00001 0.00003 0.00004 -0.00006 0.00002 0.00047 0.00124 -0.00005 0.00072 -0.00183 -0.00216 -0.00131 -0.00164 -0.00007 0.00025 -0.00017 0.00013 -0.00311 -0.00356 -0.00301 -0.00406 -0.00451 -0.00396 -0.00007 -0.00018 -0.00027 0.00139 0.00127 0.00118 0.00007 -0.00037 0.00019 -0.00014 0.00002 0.00044 -0.00028 0.00014 -0.00047 -0.00036 -0.00012 -0.00001 0.00041 0.00026 -0.00005 -0.00020 0.00002 0.00005 -0.00009 -0.00006 -0.00005 -0.00006 0.00011 0.00009 0.00006 0.00008 0.00003 0.00005 3.12206 3.63391 3.59917 3.43805 3.48933 2.79150 2.79941 2.67180 2.47181 2.71499 2.66370 2.67405 2.66899 2.06748 2.65947 2.06714 2.09141 2.08856 2.10285 2.10092 2.08916 2.08675 2.68830 2.06961 2.06905 1.80197 1.74886 1.77718 1.48932 1.92935 1.93104 2.01948 1.94037 1.94160 2.22805 2.11351 1.99903 2.18706 2.09708 2.05822 2.17041 2.05446 2.06031 2.11931 2.10356 2.07118 2.08443 2.12757 1.88893 1.88404 1.98553 1.88459 1.91169 1.90639 1.98991 1.87444 1.91629 1.89806 1.89747 1.88492 2.11511 2.08101 2.08706 2.10918 2.08907 2.08494 0.66741 2.92774 -1.14080 1.11952 -0.06010 3.09653 1.78984 -1.33672 -0.00338 -3.13711 -3.12405 0.00353 -0.66040 -2.69602 1.46852 -2.87246 1.37510 -0.74355 -1.29058 2.88852 0.84320 0.92063 -1.18345 3.05442 -0.00038 3.13609 3.12408 -0.00251 0.00301 -3.13375 3.13733 0.00057 3.13328 -0.00652 0.00025 -3.13955 -3.13703 0.00242 -0.00082 3.13862 -0.00081 -3.14042 3.13901 -0.00060 0.00028 3.14037 -3.13911 0.00098 0.00056 -3.13954 3.14016 0.00007 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000142 0.000038 0.008617 0.001725 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.418226e-07 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 R23 R24 R25 1 1 1 2 2 4 4 5 5 6 6 7 9 9 10 10 11 11 11 12 12 12 13 13 14 3 4 8 6 8 11 12 7 8 7 9 10 13 15 14 16 17 18 19 20 21 22 14 23 24 1.6523 1.9238 1.9045 1.8192 1.8467 1.4774 1.4815 1.4137 1.3079 1.4367 1.4096 1.4151 1.4123 1.0941 1.4073 1.0939 1.1069 1.1052 1.1127 1.1117 1.1055 1.1042 1.4226 1.0952 1.0949 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A37 A38 A39 A40 A41 3 3 4 6 1 1 11 7 2 2 7 5 5 6 1 1 2 6 6 13 7 7 14 4 4 4 17 17 18 4 4 4 20 20 21 9 9 14 10 10 13 1 1 1 2 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 4 8 8 8 11 12 12 8 7 9 9 6 10 10 2 5 5 13 15 15 14 16 16 17 18 19 18 19 19 20 21 22 21 22 22 14 23 23 13 24 24 103.2293 100.1888 101.7873 85.3324 110.4825 110.6367 115.7132 111.1891 111.2495 127.6611 121.0879 114.5327 125.3095 120.1572 117.9188 124.38 117.6957 118.0516 121.4237 120.5246 118.6709 119.4254 121.9036 108.2222 107.964 113.7396 107.9523 109.5426 109.2555 114.0003 107.3812 109.7928 108.7609 108.7346 108.0028 121.1879 119.2338 119.5782 120.8445 119.6984 119.4571 -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 = 0.0|-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 = -0.0001|-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 = 0.0001|-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 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 D47 D48 D49 D50 D51 3 3 8 8 3 3 4 4 8 8 6 6 1 1 1 12 12 12 1 1 1 11 11 11 8 8 7 7 2 2 9 9 2 2 7 7 5 5 6 6 6 6 15 15 7 7 16 16 9 9 23 1 1 1 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 4 4 4 4 8 8 8 8 6 6 8 8 11 11 11 11 11 11 12 12 12 12 12 12 7 7 8 8 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 11 12 11 12 2 5 2 5 7 9 1 5 17 18 19 17 18 19 20 21 22 20 21 22 6 10 1 2 5 10 5 10 13 15 13 15 14 16 14 16 14 23 14 23 13 24 13 24 10 24 10 38.2129 167.6759 -65.3602 64.1028 -3.3385 177.5417 102.6252 -76.4946 -0.1893 -179.7573 -178.9848 0.1948 -37.6597 -154.2666 84.3125 -164.3474 79.0457 -42.3752 -73.9411 165.5103 48.3273 52.6688 -67.8798 174.9373 -0.0257 179.706 178.9854 -0.1362 0.1709 -179.5759 179.7715 0.0247 179.5512 -0.3529 0.0213 -179.8827 -179.762 0.1234 -0.0443 179.8412 -0.0477 -179.9358 179.8572 -0.0309 0.0184 179.9335 -179.864 0.051 0.0284 -179.8868 179.9161 -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|-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 0 0 0 0 216.2390999999999 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6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 22 H 1S 2S 23 H 1S 2S 24 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74114 1.22718 0.97978 1.00323 1.14848 0.68637 1.79365 1.79352 1.80666 0.21026 0.20977 0.20801 0.65758 0.65978 0.82598 0.34181 0.15859 0.58351 0.74105 1.22732 0.97810 1.00600 1.09446 0.83420 1.79173 1.80069 1.80547 0.21091 0.20899 0.20900 0.62689 0.74817 0.79935 0.22542 0.45352 0.77615 1.13268 0.85903 0.96517 1.04169 1.19179 0.96681 1.18922 0.48029 0.34426 0.45608 1.15936 0.83090 0.82580 0.77727 1.22929 0.89056 0.92450 0.48811 0.11033 0.14467 1.15971 0.83025 0.88157 0.75195 0.96965 1.09331 0.88248 -0.02990 0.12044 0.28323 1.17427 0.81385 0.74708 0.64041 0.92824 0.89082 0.84263 0.03002 0.03660 0.28501 1.17431 0.81392 0.77059 0.27088 0.86491 0.93032 0.82993 -0.00075 -0.17979 0.19350 1.17439 0.81372 0.77484 0.68283 0.92250 0.87071 0.83383 0.06476 0.21733 0.28210 1.17434 0.81409 0.75123 0.53658 0.89755 0.95457 0.77901 0.00389 0.14972 0.21378 1.17436 0.81406 0.75475 0.53543 0.91822 0.94358 0.76248 0.02569 0.18158 0.22622 1.17422 0.81436 0.73160 0.67667 0.95385 0.95970 0.78979 0.18772 0.24107 0.07972 1.17424 0.81433 0.73426 0.67546 0.97688 0.81076 0.90833 0.19761 0.11984 0.18166 1.17438 0.81412 0.75752 0.51537 0.94401 0.91917 0.76274 0.14928 -0.04018 0.23472 1.17437 0.81413 0.75713 0.50572 0.92802 0.93582 0.76487 0.04506 0.04722 0.23649 0.51722 0.22857 0.51649 0.22523 0.51198 0.22650 0.51301 0.24475 0.51413 0.24294 0.51123 0.22103 0.51443 0.25792 0.51424 0.25365 0.51835 0.23991 0.51845 0.23991 4.4107 3.1656 -0.1482 5.4312 -96.9554 -96.0312 -96.9052 -12.2210 2.8611 1.6831 -0.3248 0.5994 -0.2746 -12.2210 2.8611 1.6831 166.5086 65.6857 9.7923 52.0414 51.8437 3.5108 4.8215 14.6986 -0.4550 -7.6444 -3389.9852 -1060.7532 -288.8458 -111.9100 31.9107 -65.6904 -10.1884 -31.9536 -11.2399 -744.3554 -628.8393 -231.2321 7.1942 4.9246 -9.6481 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.2390999999999 AuxInfo=1/0/N:11,12,14,13,10,9,7,6,8,5,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.1,14.3/rA:24S3SO1NN2C3C3C3C3C3CCC3C3HHHHHHHHHH/rB:;s1;s1;;s2;s5s6;s1s2s5;s6;s7;s4;s4;s9;s10s13;s9;s10;s11;s11;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.214188 0.000000 1.652282 3.062910 0.000000 1.923828 4.189517 2.808208 0.000000 2.854953 2.714078 3.991656 3.602747 0.000000 4.350977 1.819164 4.697242 5.141213 2.397804 0.000000 4.090017 2.695915 4.926523 4.778829 1.413741 1.436700 0.000000 1.904484 1.846733 2.733196 2.970705 1.307902 2.484557 2.246314 0.000000 5.740488 2.903403 5.942826 6.468749 3.713119 1.409582 2.478388 3.891314 0.000000 5.354421 4.049598 6.314939 5.898000 2.512694 2.471672 1.415058 3.598685 2.875476 0.000000 2.805902 3.952131 2.991785 1.477430 4.129208 5.017259 4.990660 3.353778 6.189185 6.156509 0.000000 2.811605 4.846515 4.103928 1.481533 3.417008 5.310372 4.588890 3.343276 6.603515 5.424427 2.505412 0.000000 6.677221 4.166915 7.116444 7.311723 4.223823 2.419510 2.815646 4.773812 1.412335 2.461108 7.141741 7.184900 0.000000 6.517697 4.617357 7.274236 7.069983 3.762629 2.812018 2.427701 4.660371 2.469667 1.407296 7.128863 6.679974 1.422571 0.000000 6.249795 3.132704 6.170388 7.001586 4.586589 2.189054 3.477221 4.517291 1.094063 3.969485 6.553546 7.312787 2.182038 3.460983 0.000000 5.582793 4.863594 6.761340 6.018811 2.776883 3.459708 2.172536 4.039713 3.969222 1.093883 6.472093 5.309061 3.463016 2.191848 5.063264 0.000000 2.754456 3.635972 2.309262 2.104948 4.454428 5.026207 5.254239 3.416078 6.163114 6.543474 1.106903 3.416554 7.274186 7.437764 6.375104 6.984028 0.000000 3.738196 5.020576 3.864600 2.100334 5.131676 6.045547 5.988995 4.438212 7.163539 7.078410 1.105176 2.900097 8.076865 8.040666 7.502392 7.332271 1.789068 0.000000 3.267110 3.563972 3.558881 2.178175 3.742450 4.336215 4.352007 3.155152 5.398697 5.432777 1.112675 2.721372 6.280982 6.296768 5.785238 5.817122 1.813079 1.808460 0.000000 3.175267 4.447469 4.462292 2.184154 2.804330 4.578689 3.774760 3.024949 5.788422 4.487947 2.791557 1.111667 6.251149 5.699190 6.560317 4.388543 3.721290 3.328535 2.544877 0.000000 3.772531 5.776599 4.899099 2.096604 4.456059 6.237794 5.539897 4.393995 7.471359 6.284645 2.800645 1.105547 8.016011 7.496424 8.156035 6.118181 3.820574 2.761402 3.068359 1.802381 0.000000 2.872634 5.290497 4.381511 2.126549 3.493678 5.686002 4.793287 3.572216 7.021727 5.540668 3.440788 1.104234 7.526913 6.889467 7.801257 5.269418 4.208741 3.866890 3.740506 1.801019 1.787781 0.000000 7.731056 5.065507 8.081068 8.349677 5.318805 3.413370 3.910741 5.832586 2.169083 3.446198 8.095094 8.234636 1.095183 2.182017 2.502914 4.362650 8.195290 9.002315 7.196570 7.281361 9.033746 8.604155 0.000000 7.488359 5.711476 8.324998 7.975699 4.670697 3.906736 3.423072 5.669352 3.452714 2.169336 8.075600 7.450198 2.180460 1.094887 4.353654 2.527948 8.450048 8.945653 7.221206 6.436152 8.212350 7.607809 2.501599 0.000000 1.1354664 0.3330933 0.2942413 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= 173 173 173 173 173 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 6328 NPrTT= 31198 LenC2= 5699 LenP2D= 18289. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 7.59D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 172 172 172 173 173 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1328.32484875175 -1327.68445350496 0.640395246785 -1328.47941128805 -0.794957783091 -1328.69398515259 -0.214573864538 -1328.75486430380 -0.060879151214 -1328.78513095155 -0.030266647751 -1328.78726321992 -0.002132268365 -1328.78772731444 -0.000464094523 -1328.78781404119 -0.000086726749 -1328.78782756954 -0.000013528348 -1328.78783210598 -0.000004536441 -1328.78788769867 -0.000055592694 -1328.78788766219 0.000000036483 -1328.78788771923 -0.000000057037 -1328.78788793571 -0.000000216480 -1328.78788796332 -0.000000027613 -1328.78788796451 -0.000000001186 -1328.78788796464 -0.000000000137 -1328.78788796466 -0.000000000019 -1328.78788796465 0.000000000010 -1328.78788796 20 1.325712345988e+03 -5.383476971234e+03 1.603523441818e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124200898. IVT= 114694 IEndB= 114694 NGot= 2818572288 MDV= 2697143919 LenX= 2697143919 LenY= 2697112502 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.73529827e+00 1.24545951e+00 -5.83037994e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.009331473 0.044891596 -0.113546403 -0.001457026 -0.076609567 0.006027841 -0.031507789 -0.084947056 0.069098319 -0.012242430 0.057201949 0.039288066 -0.000750075 0.009963604 -0.005018027 0.029621923 -0.003579072 0.003651316 0.011935626 0.030157554 -0.002074446 0.007368647 0.022631245 0.004851813 -0.000846943 -0.007173999 0.000480624 -0.001360753 0.008989160 -0.000798557 -0.009268684 -0.007281091 0.016327054 -0.014505614 0.007560346 -0.017105426 0.010818305 -0.018131973 0.002803460 -0.006854842 0.019609199 -0.002249919 0.001540246 -0.005616347 0.000611974 -0.003808845 0.004583749 -0.000939401 -0.001765874 -0.006589868 0.001197101 -0.004727403 0.004033813 -0.001154238 0.009816733 0.002437505 -0.002149914 0.008131706 -0.003084906 0.001781047 -0.007870319 0.001353041 0.004265275 -0.000199657 -0.002841676 -0.006276740 0.005264506 -0.002082470 0.000845358 0.003337090 0.004525265 0.000083824 0.113546403 0.024736422 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1328.84378339606 -1328.84386147129 -0.000078075225 -1328.84383346355 0.000028007740 -1328.84386267703 -0.000029213481 -1328.84386412900 -0.000001451974 -1328.84387524162 -0.000011112617 -1328.84387541302 -0.000000171402 -1328.84387520221 0.000000210807 -1328.84387551374 -0.000000311525 -1328.84387552531 -0.000000011570 -1328.84387552831 -0.000000003003 -1328.84387552846 -0.000000000146 -1328.84387552847 -0.000000000015 -1328.84387552847 -0.000000000002 -1328.84387553 14 1.324159576242e+03 -5.299834513262e+03 1.562960646132e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124200898. IVT= 114694 IEndB= 114694 NGot= 2818572288 MDV= 2697143919 LenX= 2697143919 LenY= 2697112502 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= 15576 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 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 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 V V V V V V V V V V V V V V V V V 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 22 H 1S 2S 23 H 1S 2S 24 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74128 1.22695 0.98287 1.00148 1.15485 0.81496 1.79196 1.79331 1.80202 0.21099 0.21026 0.20963 0.62451 0.64512 0.75013 0.37421 0.27178 0.61214 0.74113 1.22721 0.97965 1.00562 1.09999 0.87327 1.79097 1.79999 1.80228 0.21157 0.21005 0.20991 0.60861 0.72539 0.75137 0.31518 0.59092 0.68970 1.13286 0.85896 0.97792 1.02851 1.22398 0.89898 1.13237 0.50936 0.34886 0.46877 1.15983 0.83046 0.86121 0.82904 1.11603 0.86241 0.89783 0.45066 0.12045 0.14509 1.15976 0.83029 0.88501 0.75568 0.93443 1.02454 0.96560 -0.06789 0.18138 0.27134 1.17442 0.81388 0.74141 0.68618 0.88185 0.84951 0.85209 0.07011 0.10411 0.19804 1.17438 0.81399 0.76898 0.32310 0.85733 0.88801 0.84154 -0.05320 -0.07860 0.10202 1.17469 0.81376 0.76882 0.73198 0.85974 0.82562 0.80362 0.05637 0.23075 0.26195 1.17437 0.81410 0.75182 0.54765 0.88937 0.89283 0.83495 -0.00233 0.16916 0.19926 1.17438 0.81409 0.75481 0.54550 0.90375 0.88248 0.82798 0.02919 0.19089 0.20568 1.17426 0.81441 0.73311 0.69299 0.94275 0.97098 0.77174 0.20871 0.23604 0.07181 1.17428 0.81441 0.73500 0.69061 0.94135 0.79190 0.94707 0.20311 0.08627 0.21739 1.17443 0.81416 0.75749 0.53072 0.92650 0.85738 0.81377 0.13726 0.05528 0.16463 1.17441 0.81418 0.75629 0.52048 0.92182 0.87056 0.81281 0.08454 0.10961 0.14526 0.51317 0.23549 0.51177 0.22762 0.50057 0.21373 0.50703 0.24272 0.50877 0.28339 0.50737 0.26198 0.50744 0.25076 0.51013 0.24885 0.51456 0.25005 0.51468 0.24879 Mulliken charges: 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 S S O N N C C C C C C C C C H H H H H H H H H H 0.781543 0.367179 -0.580577 -0.273018 0.059858 -0.371596 0.362460 -0.527280 -0.271188 -0.328741 -0.616808 -0.601382 -0.231623 -0.209968 0.251345 0.260607 0.285700 0.250253 0.207839 0.230647 0.241800 0.241021 0.235395 0.236535 0.00000 1.42434832e+00 1.34711681e+00 4.74180605e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6203 3.4240 1.2052 5.1267 -93.5289 -97.8000 -95.0028 -10.5753 -0.0794 -2.7544 1.9150 -2.3561 0.4411 -10.5753 -0.0794 -2.7544 153.0985 34.4882 26.7602 35.8254 44.2448 25.2922 6.6555 1.9235 8.6571 -14.0706 -3683.7988 -910.2990 -481.8965 -42.2707 -15.0218 -50.0128 39.4660 -22.7023 61.2732 -769.1942 -666.7363 -217.1496 -16.9967 -16.3683 -4.0999 0 -1328.8438755 8.288E-9 6.117E-5 1.423769,-1.7517096,0.3279406,-7.8624398,-0.0589985,-2.0478456 C01 [X(C9H10N2O1S2)] 1.4243483 1.3471168 0.4741806 @ 0.000052761 0.000017239 0.000136728 -0.000132066 -0.000006572 -0.000042063 0.000025114 0.000113760 -0.000074986 -0.000018501 -0.000137298 0.000024622 -0.000066100 0.000127284 -0.000120530 0.000114226 0.000080784 -0.000017889 0.000059951 -0.000013186 0.000057632 0.000003551 -0.000185472 0.000081191 -0.000035811 -0.000036597 0.000007497 -0.000036577 0.000003723 -0.000016464 -0.000085561 -0.000053756 -0.000141395 -0.000090640 -0.000125960 0.000060732 0.000020916 0.000016476 -0.000012827 0.000014097 -0.000007289 0.000004834 0.000005832 0.000002450 -0.000003265 0.000003130 0.000006271 0.000000345 0.000029738 0.000075796 -0.000015572 0.000015924 0.000063181 0.000009301 0.000036871 -0.000012302 0.000066929 0.000051916 0.000041974 -0.000002307 0.000025862 0.000009851 0.000008538 0.000002509 0.000009334 -0.000004271 0.000004184 0.000001143 -0.000001740 -0.000001328 0.000009163 -0.000005041 216.2390999999999 AuxInfo=1/0/N:11,12,14,13,10,9,7,6,8,5,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.1,14.3/rA:24S3SO1NN2C3C3C3C3C3CCC3C3HHHHHHHHHH/rB:;s1;s1;;s2;s5s6;s1s2s5;s6;s7;s4;s4;s9;s10s13;s9;s10;s11;s11;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2098 CBGUSER 000117983 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C9H10N2OS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 216.2390999999999 0 1 AuxInfo=1/0/N:11,12,14,13,10,9,7,6,8,5,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.1,14.3/rA:24S3SO1NN2C3C3C3C3C3CCC3C3HHHHHHHHHH/rB:;s1;s1;;s2;s5s6;s1s2s5;s6;s7;s4;s4;s9;s10s13;s9;s10;s11;s11;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8016.inp" -scrdir="/scratch/" chk=000117983-Freq.chk nprocshared=8 mem=21GB #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 000117983 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 32 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 14.0030740 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 1.0078250 0 0 0 2 2 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 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| 0.000232 0.000082 0.038403 0.012877 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.258019e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1083.8704277164 176 400 176 59 59 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 24 24 24 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 0 0 0 216.2390999999999 AuxInfo=1/0/N:11,12,14,13,10,9,7,6,8,5,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.1,14.3/rA:24S3SO1NN2C3C3C3C3C3CCC3C3HHHHHHHHHH/rB:;s1;s1;;s2;s5s6;s1s2s5;s6;s7;s4;s4;s9;s10s13;s9;s10;s11;s11;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.214187 0.000000 1.652282 3.062910 0.000000 1.923828 4.189517 2.808208 0.000000 2.854953 2.714078 3.991657 3.602748 0.000000 4.350977 1.819164 4.697242 5.141213 2.397805 0.000000 4.090017 2.695914 4.926524 4.778829 1.413741 1.436700 0.000000 1.904483 1.846733 2.733195 2.970705 1.307903 2.484558 2.246315 0.000000 5.740487 2.903403 5.942826 6.468749 3.713118 1.409581 2.478388 3.891314 0.000000 5.354420 4.049598 6.314939 5.898000 2.512694 2.471672 1.415057 3.598685 2.875476 0.000000 2.805902 3.952130 2.991785 1.477430 4.129208 5.017259 4.990660 3.353778 6.189184 6.156509 0.000000 2.811605 4.846514 4.103928 1.481533 3.417008 5.310372 4.588891 3.343276 6.603515 5.424427 2.505413 0.000000 6.677220 4.166915 7.116444 7.311723 4.223822 2.419509 2.815646 4.773812 1.412335 2.461108 7.141741 7.184899 0.000000 6.517697 4.617357 7.274237 7.069984 3.762629 2.812018 2.427701 4.660372 2.469667 1.407296 7.128864 6.679975 1.422571 0.000000 6.249795 3.132704 6.170389 7.001587 4.586589 2.189054 3.477221 4.517292 1.094064 3.969486 6.553546 7.312787 2.182038 3.460983 0.000000 5.582793 4.863594 6.761340 6.018812 2.776882 3.459708 2.172535 4.039713 3.969221 1.093882 6.472094 5.309061 3.463016 2.191848 5.063264 0.000000 2.754456 3.635972 2.309262 2.104948 4.454428 5.026207 5.254240 3.416078 6.163114 6.543474 1.106903 3.416554 7.274185 7.437765 6.375105 6.984028 0.000000 3.738196 5.020575 3.864599 2.100333 5.131676 6.045547 5.988996 4.438211 7.163539 7.078410 1.105176 2.900097 8.076864 8.040667 7.502393 7.332271 1.789068 0.000000 3.267110 3.563972 3.558881 2.178176 3.742450 4.336215 4.352007 3.155152 5.398697 5.432777 1.112675 2.721372 6.280982 6.296768 5.785239 5.817122 1.813079 1.808460 0.000000 3.175266 4.447469 4.462291 2.184154 2.804329 4.578689 3.774760 3.024949 5.788422 4.487947 2.791558 1.111667 6.251149 5.699190 6.560317 4.388543 3.721291 3.328535 2.544877 0.000000 3.772532 5.776599 4.899099 2.096604 4.456059 6.237794 5.539897 4.393996 7.471359 6.284645 2.800645 1.105547 8.016011 7.496425 8.156036 6.118181 3.820575 2.761402 3.068360 1.802381 0.000000 2.872634 5.290497 4.381511 2.126549 3.493678 5.686003 4.793288 3.572216 7.021727 5.540668 3.440788 1.104234 7.526913 6.889467 7.801258 5.269419 4.208742 3.866890 3.740507 1.801019 1.787782 0.000000 7.731055 5.065507 8.081067 8.349677 5.318804 3.413370 3.910740 5.832586 2.169082 3.446198 8.095094 8.234635 1.095183 2.182017 2.502914 4.362649 8.195290 9.002314 7.196570 7.281361 9.033746 8.604155 0.000000 7.488358 5.711475 8.324998 7.975699 4.670696 3.906736 3.423072 5.669352 3.452713 2.169336 8.075600 7.450198 2.180460 1.094886 4.353654 2.527947 8.450048 8.945652 7.221206 6.436151 8.212349 7.607809 2.501599 0.000000 C9H10N2OS2 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 0 0 0 216.2390999999999 AuxInfo=1/0/N:11,12,14,13,10,9,7,6,8,5,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.1,14.3/rA:24S3SO1NN2C3C3C3C3C3CCC3C3HHHHHHHHHH/rB:;s1;s1;;s2;s5s6;s1s2s5;s6;s7;s4;s4;s9;s10s13;s9;s10;s11;s11;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.1354665 0.3330933 0.2942413 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= 6328 NPrTT= 31198 LenC2= 5699 LenP2D= 18289. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 7.59D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 173 173 173 173 173 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1328.35850318086 -1327.26322038516 1.095282795703 -1327.92488548295 -0.661665097793 -1326.44164251850 1.483242964453 -1328.78229651829 -2.340653999792 -1328.77924891133 0.003047606964 -1328.83883531777 -0.059586406443 -1328.84076476106 -0.001929443284 -1328.84295187661 -0.002187115552 -1328.84347303971 -0.000521163106 -1328.84377487699 -0.000301837278 -1328.84389142652 -0.000116549527 -1328.84389998344 -0.000008556920 -1328.84390309125 -0.000003107816 -1328.84390267964 0.000000411611 -1328.84390333038 -0.000000650737 -1328.84390336338 -0.000000032997 -1328.84390349395 -0.000000130573 -1328.84390350505 -0.000000011097 -1328.84390350555 -0.000000000505 -1328.84390350560 -0.000000000044 -1328.84390350562 -0.000000000023 -1328.84390351 22 1.324159281081e+03 -5.299833924249e+03 1.562960311946e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200482. IVT= 114278 IEndB= 114278 NGot= 2818572288 MDV= 2697144335 LenX= 2697144335 LenY= 2697112918 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= 15576 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 2818571868 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124093493. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 9.20D-15 1.33D-09 XBig12= 5.70D+02 1.20D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 9.20D-15 1.33D-09 XBig12= 3.61D+02 3.78D+00. 72 vectors produced by pass 2 Test12= 9.20D-15 1.33D-09 XBig12= 1.84D+00 1.72D-01. 72 vectors produced by pass 3 Test12= 9.20D-15 1.33D-09 XBig12= 1.60D-03 4.02D-03. 56 vectors produced by pass 4 Test12= 9.20D-15 1.33D-09 XBig12= 3.43D-07 4.91D-05. 12 vectors produced by pass 5 Test12= 9.20D-15 1.33D-09 XBig12= 2.60D-11 4.98D-07. 3 vectors produced by pass 6 Test12= 9.20D-15 1.33D-09 XBig12= 3.13D-15 6.18D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 359 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 233.385 4.301 150.834 2.448 -8.157 94.824 438.397 25.715 396.789 13.637 -28.814 182.349 (Enter /mnt/data/applications/G09/g09/l716.exe) PT834.100S 2017-08-28T18:05:27.000+02:00 -88.21932 -88.13765 -18.75413 -14.03756 -14.03469 -9.99289 -9.96534 -9.96128 -9.93499 -9.93103 -9.93032 -9.92998 -9.92747 -9.92164 -7.81434 -7.73789 -5.83444 -5.83370 -5.82726 -5.75962 -5.75568 -5.74924 -0.92433 -0.90767 -0.83622 -0.79559 -0.74851 -0.70438 -0.68681 -0.65911 -0.65438 -0.58125 -0.56058 -0.55511 -0.52248 -0.46201 -0.45503 -0.45021 -0.43551 -0.41752 -0.41236 -0.41057 -0.39421 -0.38562 -0.37044 -0.36488 -0.35023 -0.34497 -0.33690 -0.33523 -0.32078 -0.31781 -0.28607 -0.26123 -0.24089 -0.23343 -0.22769 -0.21266 -0.20019 -0.10354 -0.05822 -0.05651 -0.04970 -0.02412 -0.02082 -0.02060 0.06567 0.08101 0.08405 0.09996 0.10392 0.10930 0.11769 0.12759 0.13250 0.14264 0.16219 0.17124 0.17373 0.18194 0.19484 0.20426 0.21219 0.23197 0.24101 0.24712 0.25617 0.26106 0.27981 0.29795 0.30128 0.31355 0.31749 0.32521 0.33750 0.34223 0.34363 0.34648 0.35551 0.36776 0.37734 0.38577 0.39173 0.40033 0.40269 0.41625 0.42707 0.46202 0.47808 0.47947 0.48539 0.50555 0.52925 0.53388 0.56039 0.58011 0.59117 0.59710 0.59919 0.60770 0.63262 0.65372 0.66146 0.66822 0.67760 0.69611 0.71828 0.72622 0.80618 0.81442 0.84590 0.87396 0.88482 0.90101 0.91696 0.94388 0.95036 0.96762 0.97494 0.99693 1.02785 1.06557 1.09798 1.10222 1.12439 1.13379 1.15845 1.18642 1.21172 1.26299 1.33237 1.42274 1.46230 1.48242 5.05250 5.07377 5.08731 5.10617 5.11644 5.21873 7.41442 7.49409 22.27665 22.45186 22.50905 22.51637 22.54807 22.57044 22.62298 22.64444 22.75014 31.45020 31.51903 41.42323 191.66699 191.75997 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 22 23 24 S S O N N C C C C C C C C C H H H H H H H H H H 0.781602 0.367320 -0.580523 -0.272966 0.059920 -0.371741 0.362384 -0.527462 -0.271139 -0.328691 -0.616786 -0.601485 -0.231647 -0.209948 0.251338 0.260598 0.285720 0.250226 0.207828 0.230675 0.241807 0.241041 0.235411 0.236518 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 S S O N N C C C C C C C C C 0.781602 0.367320 -0.580523 -0.272966 0.059920 -0.371741 0.362384 -0.527462 -0.019801 -0.068092 0.126987 0.112038 0.003764 0.026570 0.00000 1.41738107e+00 1.19698154e+00 7.91599634e-01 2.33385122e+02 4.30091447e+00 1.50834151e+02 2.44797045e+00 -8.15668172e+00 9.48243823e+01 -6.3695 0.0001 0.0003 0.0016 5.2452 8.3542 36.3163 52.3206 68.3396 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 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|A|A|A|A|A|A|A|A|A 36.1729 52.1580 68.3246 109.5376 124.7171 191.0774 212.5450 222.6233 234.9897 253.1855 274.3854 281.0190 314.5523 359.5203 374.2619 416.4288 427.2255 457.4840 481.1848 514.1419 544.9082 587.3780 616.2417 674.6930 736.3831 772.5354 809.3691 833.8904 851.6710 868.1846 880.4444 954.4216 990.9860 1015.3459 1023.8484 1040.5234 1081.6838 1114.0684 1118.5069 1169.6258 1170.3400 1207.1506 1216.8003 1271.8901 1375.8376 1411.6783 1422.8964 1426.0322 1443.7235 1452.4224 1457.8252 1466.8154 1476.4107 1479.1181 1564.3170 1603.2805 2920.8555 2936.0429 3029.9875 3037.4264 3064.9545 3082.6877 3139.6835 3153.3980 3166.9733 3177.7314 4.5677 4.2753 3.4574 7.4081 6.1186 5.9173 3.9668 2.5887 1.5184 1.4661 2.0917 4.7948 5.9474 5.6719 7.9099 3.8034 3.2118 5.1841 8.7922 6.1999 9.3394 4.9409 9.8656 7.2573 2.5403 1.5934 7.1609 15.7962 4.4994 1.3887 9.9397 1.3821 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