Gaussian 09 GINC-KIMIK2160 CBGUSER 000113449 EM64L-G09RevD.01 8-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 223.6124999999999 0 1 AuxInfo=1/0/N:10,13,12,9,8,14,11,7,6,1,4,5,3,2/E:(11,12)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,11.1,12.1/rA:25ClSOO1O1C3C3C3C3CCC3C3CHHHHHHHHHHH/rB:;s2;s2;s2;s2;s6;s6;s7;s7;s3;s8;s9s12;s1s11;s8;s9;s10;s10;s10;s11;s11;s12;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25840.inp" -scrdir="/scratch/" chk=000113449.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 000113449 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 35 32 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 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 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 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 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 2 2 2 2 3 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 14 14 14 3 4 5 6 11 7 8 9 10 12 15 13 16 17 18 19 14 20 21 13 22 23 24 25 1.7821 1.6386 1.4541 1.4552 1.7501 1.4193 1.3949 1.395 1.3949 1.4937 1.3948 1.0859 1.395 1.0869 1.094 1.0929 1.0967 1.5175 1.0953 1.0958 1.3948 1.0861 1.0861 1.0933 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A42 A43 3 3 3 4 4 5 2 2 2 7 6 6 9 6 6 12 7 7 13 7 7 7 17 17 18 3 3 3 14 14 20 8 8 13 9 9 12 1 1 1 11 11 24 2 2 2 2 2 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 4 5 6 5 6 6 11 7 8 8 9 10 10 12 15 15 13 16 16 17 18 19 18 19 19 14 20 21 20 21 21 13 22 22 12 23 23 11 24 25 24 25 25 108.6372 107.4585 104.6667 120.8682 106.5268 107.5615 119.3815 121.2137 118.7897 119.9966 119.9942 121.3507 118.6551 120.0083 121.9201 118.0715 120.0008 120.9865 119.0126 110.8451 112.2703 110.8468 110.3852 106.6824 105.542 109.7278 109.1204 109.4564 109.4991 110.6215 108.3855 119.9939 120.0308 119.9753 120.0063 120.0069 119.9868 110.8136 108.0588 106.737 111.0954 110.8033 109.192 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 6 3 3 4 4 5 5 2 2 2 2 2 8 8 2 2 7 7 6 6 10 10 6 6 6 9 9 9 6 6 15 15 7 7 16 16 3 3 3 20 20 20 21 21 21 8 8 22 22 2 2 2 2 2 2 2 2 2 3 3 3 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 3 3 3 6 6 6 6 6 6 11 11 11 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 13 13 13 13 11 11 11 7 8 7 8 7 8 14 20 21 9 10 9 10 12 15 12 15 13 16 13 16 17 18 19 17 18 19 13 22 13 22 12 23 12 23 1 24 25 1 24 25 1 24 25 9 23 9 23 66.5076 -65.8437 179.9974 -70.0147 109.9988 44.9609 -135.0255 175.899 -4.0874 179.9961 60.0207 -58.4371 -179.9905 -0.0096 -0.0043 179.9767 179.9929 -0.1678 0.0063 179.8456 -0.002 179.8821 -179.9835 -0.0993 -75.5457 48.4204 166.1806 104.4355 -131.5984 -13.8383 -0.002 179.9588 -179.8474 0.1134 0.0063 179.9776 -179.8801 0.0912 60.9334 -178.9272 -57.3606 -179.3223 -59.1829 62.3837 -59.9321 60.2072 -178.2261 -0.0043 -179.9756 -179.9651 0.0636 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 129 150 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 25 25 25 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= 6555 NPrTT= 32203 LenC2= 5951 LenP2D= 19163. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 7.29D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00283 0.00616 0.00897 0.01489 0.01654 0.01709 0.01809 0.02141 0.02156 0.02156 0.02159 0.02159 0.02194 0.02362 0.05620 0.05779 0.05967 0.06050 0.07243 0.07300 0.10136 0.10604 0.11560 0.13509 0.14164 0.15760 0.15970 0.15997 0.16000 0.16000 0.16002 0.16028 0.16062 0.16185 0.16663 0.19342 0.20892 0.22010 0.22399 0.22515 0.23138 0.24925 0.25112 0.26541 0.26607 0.28429 0.30650 0.33292 0.33938 0.34121 0.34229 0.34307 0.34364 0.34494 0.34716 0.35176 0.35268 0.35282 0.35440 0.37169 0.42027 0.42678 0.44192 0.46365 0.46467 0.47078 0.49525 0.70762 0.92583 RFO step: Lambda=-3.73498106D-07. 1 2 3 0.00207999 0.00000324 0.00000000 0.00000171 0.00000009 0.00000009 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 A42 A43 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 3.56641 3.56781 3.06645 3.05798 3.56854 2.78777 2.67440 2.65531 2.68682 2.86071 2.66730 2.06879 2.66983 2.07044 2.08652 2.08910 2.08231 2.87558 2.09773 2.09262 2.67099 2.06787 2.06984 2.08091 2.07756 1.86617 1.90435 1.68832 2.07055 1.98613 1.90706 1.96411 2.10329 1.99160 2.18816 2.00132 2.16951 2.11231 2.05833 2.09666 2.12819 2.12952 2.06181 2.09186 1.94349 1.93697 1.92792 1.86077 1.89972 1.89291 1.87011 1.91415 1.93049 1.89438 1.94411 1.90986 2.08328 2.09192 2.10798 2.10575 2.08582 2.09161 1.95515 1.84211 1.84617 1.92848 1.95210 1.93548 0.77712 -1.48239 2.82660 -1.21683 1.94123 0.73557 -2.38955 3.09437 -0.03074 -2.80460 1.42562 -0.68248 -3.11745 0.03477 0.00570 -3.12527 3.11975 -0.01861 -0.00444 3.14039 -0.00407 -3.14133 3.12728 -0.00998 -0.99872 1.07128 -3.11176 2.15414 -2.05904 0.04109 0.00129 -3.14122 3.13958 -0.00293 0.00148 -3.14066 3.13866 -0.00348 1.26047 -2.97416 -0.80890 -2.95686 -0.90830 1.25696 -0.85307 1.19549 -2.92243 0.00005 -3.14100 -3.14062 0.00152 -0.00002 -0.00019 0.00027 0.00023 0.00010 0.00004 -0.00004 -0.00003 0.00000 -0.00004 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00003 -0.00003 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00003 -0.00003 0.00012 0.00002 -0.00001 -0.00006 0.00002 0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00002 -0.00002 0.00004 -0.00002 -0.00002 0.00002 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00004 -0.00001 0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00001 -0.00001 0.00002 0.00001 -0.00002 -0.00002 -0.00003 -0.00004 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00006 -0.00153 0.00035 0.00031 0.00077 0.00017 -0.00026 -0.00017 0.00003 -0.00005 0.00003 -0.00005 -0.00002 -0.00004 -0.00009 -0.00004 0.00002 -0.00029 -0.00007 -0.00009 -0.00002 -0.00002 -0.00002 -0.00012 -0.00002 0.00025 -0.00005 -0.00020 0.00001 0.00008 -0.00011 0.00009 -0.00021 -0.00007 0.00029 -0.00005 0.00001 0.00004 -0.00021 0.00026 -0.00005 -0.00013 0.00017 -0.00004 0.00008 0.00013 0.00003 0.00024 -0.00020 -0.00028 -0.00013 -0.00002 -0.00010 0.00020 -0.00003 0.00009 0.00002 0.00007 -0.00009 0.00007 0.00000 -0.00007 -0.00013 0.00000 -0.00013 0.00019 -0.00002 0.00009 0.00300 0.00285 0.00308 -0.00030 -0.00042 -0.00009 -0.00022 -0.00012 -0.00024 -0.00220 -0.00235 -0.00238 0.00001 -0.00008 0.00015 0.00006 0.00017 0.00028 0.00004 0.00015 -0.00021 -0.00008 -0.00012 0.00000 -0.00165 -0.00122 -0.00147 -0.00175 -0.00131 -0.00156 -0.00018 -0.00004 -0.00029 -0.00015 0.00008 0.00019 -0.00004 0.00007 0.00060 0.00063 0.00087 0.00060 0.00064 0.00088 0.00082 0.00085 0.00110 0.00012 0.00001 -0.00002 -0.00013 -0.00005 -0.00022 0.00019 0.00014 0.00013 0.00007 0.00005 0.00002 0.00000 -0.00004 0.00007 -0.00001 0.00003 0.00001 0.00004 0.00001 0.00004 0.00026 -0.00005 0.00005 0.00000 0.00001 0.00001 0.00003 0.00004 -0.00014 0.00006 0.00030 -0.00003 -0.00003 -0.00010 0.00017 0.00003 -0.00001 -0.00002 0.00004 -0.00005 0.00000 -0.00002 0.00004 -0.00001 -0.00002 0.00001 0.00001 -0.00005 0.00003 0.00004 -0.00020 0.00009 0.00010 -0.00016 -0.00032 -0.00004 0.00027 0.00028 -0.00002 0.00003 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00003 0.00003 -0.00003 0.00004 0.00007 -0.00014 -0.00068 -0.00059 -0.00063 0.00026 0.00008 0.00025 0.00008 0.00008 -0.00009 -0.00020 -0.00026 0.00001 -0.00080 -0.00048 -0.00060 -0.00029 0.00016 0.00025 -0.00002 0.00006 0.00068 0.00021 0.00038 -0.00009 0.00176 0.00149 0.00165 0.00209 0.00182 0.00198 0.00058 0.00008 0.00050 -0.00001 -0.00017 -0.00039 0.00031 0.00009 0.00051 0.00060 0.00049 0.00019 0.00027 0.00017 0.00051 0.00059 0.00048 -0.00050 -0.00028 0.00001 0.00023 0.00001 -0.00176 0.00054 0.00045 0.00090 0.00024 -0.00021 -0.00015 0.00003 -0.00008 0.00010 -0.00007 0.00001 -0.00003 -0.00005 -0.00004 0.00006 -0.00003 -0.00011 -0.00004 -0.00002 -0.00001 -0.00001 -0.00009 0.00001 0.00011 0.00001 0.00010 -0.00002 0.00005 -0.00021 0.00027 -0.00018 -0.00008 0.00027 -0.00001 -0.00003 0.00004 -0.00024 0.00030 -0.00007 -0.00015 0.00018 -0.00003 0.00003 0.00016 0.00006 0.00004 -0.00011 -0.00019 -0.00029 -0.00034 -0.00014 0.00047 0.00024 0.00006 0.00005 0.00004 -0.00009 0.00007 0.00001 -0.00008 -0.00011 0.00003 -0.00016 0.00023 0.00004 -0.00005 0.00232 0.00226 0.00245 -0.00004 -0.00034 0.00016 -0.00014 -0.00003 -0.00033 -0.00240 -0.00261 -0.00237 -0.00078 -0.00056 -0.00045 -0.00022 0.00033 0.00053 0.00002 0.00021 0.00048 0.00013 0.00026 -0.00009 0.00010 0.00027 0.00018 0.00034 0.00051 0.00042 0.00041 0.00004 0.00021 -0.00016 -0.00009 -0.00020 0.00027 0.00016 0.00111 0.00122 0.00136 0.00079 0.00091 0.00104 0.00133 0.00144 0.00158 -0.00038 -0.00027 -0.00001 0.00010 3.56642 3.56606 3.06699 3.05843 3.56945 2.78802 2.67419 2.65516 2.68685 2.86062 2.66740 2.06872 2.66984 2.07041 2.08647 2.08907 2.08237 2.87556 2.09761 2.09258 2.67097 2.06786 2.06983 2.08082 2.07757 1.86628 1.90436 1.68842 2.07053 1.98618 1.90685 1.96438 2.10311 1.99152 2.18843 2.00131 2.16947 2.11235 2.05810 2.09696 2.12813 2.12937 2.06198 2.09183 1.94351 1.93713 1.92799 1.86081 1.89961 1.89272 1.86981 1.91380 1.93035 1.89485 1.94436 1.90992 2.08333 2.09196 2.10789 2.10582 2.08583 2.09153 1.95504 1.84214 1.84601 1.92871 1.95214 1.93544 0.77944 -1.48013 2.82905 -1.21687 1.94089 0.73573 -2.38969 3.09434 -0.03108 -2.80699 1.42300 -0.68485 -3.11823 0.03421 0.00525 -3.12549 3.12008 -0.01808 -0.00442 3.14060 -0.00359 -3.14120 3.12754 -0.01007 -0.99861 1.07155 -3.11158 2.15449 -2.05853 0.04151 0.00169 -3.14118 3.13979 -0.00308 0.00139 -3.14086 3.13893 -0.00332 1.26157 -2.97293 -0.80754 -2.95607 -0.90740 1.25800 -0.85174 1.19693 -2.92085 -0.00033 -3.14127 -3.14063 0.00162 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000274 0.000043 0.009755 0.002080 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.710723e-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 2 2 2 2 3 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 14 14 14 3 4 5 6 11 7 8 9 10 12 15 13 16 17 18 19 14 20 21 13 22 23 24 25 1.8873 1.888 1.6227 1.6182 1.8884 1.4752 1.4152 1.4051 1.4218 1.5138 1.4115 1.0948 1.4128 1.0956 1.1041 1.1055 1.1019 1.5217 1.1101 1.1074 1.4134 1.0943 1.0953 1.1012 1.0994 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 A42 A43 3 3 3 4 4 5 2 2 2 7 6 6 9 6 6 12 7 7 13 7 7 7 17 17 18 3 3 3 14 14 20 8 8 13 9 9 12 1 1 1 11 11 24 2 2 2 2 2 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 4 5 6 5 6 6 11 7 8 8 9 10 10 12 15 15 13 16 16 17 18 19 18 19 19 14 20 21 20 21 21 13 22 22 12 23 23 11 24 25 24 25 25 106.9235 109.1112 96.7334 118.6336 113.7968 109.2665 112.5354 120.5097 114.1105 125.3724 114.6671 124.3037 121.0263 117.9337 120.1296 121.9364 122.0123 118.1328 119.8545 111.3535 110.9804 110.4618 106.6145 108.8458 108.4557 107.1492 109.6726 110.6092 108.54 111.3895 109.4268 119.3632 119.8582 120.7786 120.6507 119.5086 119.8407 112.0218 105.545 105.778 110.4939 111.8469 110.8951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 4 5 6 3 3 4 4 5 5 2 2 2 2 2 8 8 2 2 7 7 6 6 10 10 6 6 6 9 9 9 6 6 15 15 7 7 16 16 3 3 3 20 20 20 21 21 21 8 8 22 2 2 2 2 2 2 2 2 2 3 3 3 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 3 3 3 6 6 6 6 6 6 11 11 11 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 13 13 13 11 11 11 7 8 7 8 7 8 14 20 21 9 10 9 10 12 15 12 15 13 16 13 16 17 18 19 17 18 19 13 22 13 22 12 23 12 23 1 24 25 1 24 25 1 24 25 9 23 9 44.5256 -84.9349 161.9523 -69.7195 111.2244 42.1452 -136.9109 177.2946 -1.7615 -160.6916 81.6818 -39.103 -178.6167 1.992 0.3267 -179.0646 178.7485 -1.0661 -0.2542 179.9312 -0.2332 -179.9848 179.1801 -0.5716 -57.2223 61.3801 -178.2909 123.4232 -117.9744 2.3546 0.0738 -179.9789 179.8849 -0.1678 0.0846 -179.9466 179.832 -0.1992 72.2194 -170.4067 -46.3463 -169.4159 -52.0419 72.0184 -48.8773 68.4966 -167.443 0.0026 -179.9661 -179.9442 -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 0 223.6124999999999 AuxInfo=1/0/N:10,13,12,9,8,14,11,7,6,1,4,5,3,2/E:(11,12)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,11.1,12.1/rA:25ClSOO1O1C3C3C3C3CCC3C3CHHHHHHHHHHH/rB:;s2;s2;s2;s2;s6;s6;s7;s7;s3;s8;s9s12;s1s11;s8;s9;s10;s10;s10;s11;s11;s12;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.558947 0.000000 3.051703 1.638619 0.000000 4.811201 1.454065 2.514408 0.000000 5.502063 1.455245 2.496724 2.530485 0.000000 5.285789 1.750103 2.683308 2.573898 2.591815 0.000000 5.239291 2.745699 3.314103 3.057044 3.889754 1.394906 0.000000 6.374252 2.713001 3.657969 3.726857 2.867267 1.394990 2.416079 0.000000 6.296917 4.038751 4.576671 4.396594 5.004533 2.415990 1.394921 2.789667 0.000000 4.520638 3.086912 3.311575 2.854947 4.492776 2.518887 1.493662 3.795075 2.484975 0.000000 2.720334 2.642235 1.419266 3.147575 3.119754 4.037483 4.666362 4.962651 5.964379 4.420642 0.000000 7.268544 4.016627 4.831503 4.886125 4.258715 2.416158 2.789962 1.394833 2.416057 4.283355 6.198916 0.000000 7.234699 4.539613 5.208178 5.156925 5.152451 2.789753 2.416128 2.415784 1.394973 3.772672 6.625592 1.394761 0.000000 1.782064 3.954836 2.402284 4.498514 4.470719 5.042293 5.464213 5.932399 6.637589 5.106204 1.517463 7.028011 7.336479 0.000000 6.751081 2.877822 3.857491 4.030462 2.460797 2.174148 3.412624 1.085864 3.875088 4.689442 4.990062 2.133100 3.386428 6.024670 0.000000 6.609807 4.910496 5.313874 5.078653 5.991694 3.407486 2.165204 3.876400 1.086852 2.697492 6.650567 3.394196 2.144259 7.205750 4.961636 0.000000 5.086030 3.228904 3.772260 2.512315 4.599963 2.943086 2.142651 4.221524 3.111245 1.094047 4.722952 4.786504 4.340468 5.595343 5.041321 3.290651 0.000000 3.433712 2.865186 2.583963 2.748677 4.299559 2.789018 2.159368 4.127553 3.287087 1.092933 3.544811 4.814461 4.479139 4.083948 4.888355 3.565554 1.795675 0.000000 4.867052 4.159008 4.209134 3.923690 5.554060 3.413351 2.144672 4.553235 2.574795 1.096681 5.278185 4.770999 3.963717 5.748892 5.530916 2.331617 1.757413 1.743424 0.000000 3.689428 2.880897 2.057261 3.551553 2.810156 4.392479 5.272821 5.085436 6.548091 5.245515 1.095283 6.398145 7.031570 2.147532 4.875063 7.341262 5.494040 4.474276 6.174549 0.000000 2.923900 2.874154 2.061856 2.837113 3.510632 4.392840 4.884309 5.472258 6.250059 4.375456 1.095830 6.719530 7.050527 2.162139 5.566819 6.858105 4.450171 3.519142 5.234676 1.776970 0.000000 8.180475 4.867382 5.689086 5.808919 4.849811 3.400564 3.876041 2.154399 3.400102 5.369401 7.008578 1.086079 2.153745 7.823503 2.449421 4.288101 5.852628 5.881870 5.834483 7.089525 7.593055 0.000000 8.127345 5.625693 6.252457 6.211062 6.203004 3.875863 3.400411 3.399969 2.154297 4.638359 7.671623 2.153892 1.086110 8.312203 4.278010 2.465288 5.197275 5.390360 4.637065 8.086502 8.109322 2.480233 0.000000 2.361998 4.792097 3.355981 5.205372 5.165571 6.035281 6.493984 6.914770 7.701080 6.059286 2.166169 8.059048 8.407930 1.093312 6.925465 8.260289 6.452498 5.021672 6.699903 2.492019 2.515665 8.833162 9.394011 0.000000 2.344136 4.226916 2.654274 5.057430 4.580104 5.083977 5.577690 5.771330 6.620733 5.457778 2.162923 6.784645 7.161921 1.093847 5.805559 7.233248 6.093748 4.496309 6.062818 2.508533 3.073550 7.486541 8.087810 1.782725 0.000000 0.8903103 0.3422682 0.2940669 -9.97947 -9.96599 -9.94799 -9.94278 -9.93201 -9.92663 -9.92320 -9.92163 -9.88836 -9.17737 -7.94835 -7.00311 -6.98918 -6.98879 -5.96751 -5.96648 -5.96351 -1.11634 -0.99059 -0.97596 -0.82356 -0.80807 -0.74645 -0.72505 -0.70483 -0.65082 -0.62768 -0.58953 -0.56610 -0.54880 -0.52087 -0.47627 -0.46309 -0.45619 -0.44716 -0.42354 -0.41427 -0.41296 -0.40503 -0.39238 -0.38490 -0.37236 -0.35816 -0.35039 -0.33902 -0.33262 -0.32384 -0.29210 -0.28939 -0.27624 -0.27161 -0.26316 -0.25913 -0.25463 -0.24898 -0.24208 -0.08057 -0.05394 -0.02502 -0.00103 0.03615 0.04235 0.07723 0.08859 0.09385 0.10493 0.10993 0.11300 0.12140 0.12392 0.13443 0.14708 0.15370 0.15901 0.16688 0.17237 0.18360 0.18850 0.22074 0.23112 0.24482 0.24597 0.25930 0.26311 0.26980 0.27632 0.28517 0.30048 0.31616 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AuxInfo=1/0/N:10,13,12,9,8,14,11,7,6,1,4,5,3,2/E:(11,12)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,11.1,12.1/rA:25ClSOO1O1C3C3C3C3CCC3C3CHHHHHHHHHHH/rB:;s2;s2;s2;s2;s6;s6;s7;s7;s3;s8;s9s12;s1s11;s8;s9;s10;s10;s10;s11;s11;s12;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.707584 0.000000 3.261971 1.888006 0.000000 4.641823 1.622694 2.825124 0.000000 5.989053 1.618216 2.860726 2.787190 0.000000 5.285386 1.888393 2.822527 2.944827 2.863785 0.000000 4.945735 2.877932 3.378817 3.412452 4.172047 1.415232 0.000000 6.509056 2.776377 3.755553 4.043167 3.006646 1.405132 2.505916 0.000000 6.033551 4.162249 4.624056 4.774358 5.245218 2.388299 1.421806 2.825829 0.000000 3.948649 3.249355 3.387372 3.185784 4.814584 2.590247 1.513822 3.903745 2.555775 0.000000 2.833894 2.806379 1.475227 3.132172 3.567375 4.169827 4.633518 5.144688 5.952443 4.276898 0.000000 7.351258 4.108119 4.911119 5.244857 4.406998 2.413466 2.887101 1.411475 2.455580 4.400765 6.356669 0.000000 7.137193 4.648217 5.260262 5.534995 5.346633 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3.437846 4.730404 5.430847 5.489419 6.723624 5.260952 1.110070 6.774888 7.302510 2.149886 5.307573 7.445066 5.221050 4.524141 6.253178 0.000000 2.947044 2.830349 2.133682 2.546032 3.747437 4.345495 4.704131 5.455649 6.100417 4.128381 1.107368 6.691129 6.955530 2.184245 5.541423 6.670580 3.851707 3.453494 5.066524 1.810034 0.000000 8.343019 4.949681 5.770032 6.155489 4.955259 3.410806 3.981369 2.174303 3.449958 5.495005 7.207420 1.094269 2.185893 8.044165 2.535444 4.351883 5.998092 5.977827 5.960798 7.515390 7.597240 0.000000 8.012466 5.743372 6.300620 6.598696 6.398186 3.858049 3.461655 3.432030 2.172597 4.727954 7.735996 2.176734 1.095313 8.282799 4.357659 2.497722 5.428017 5.384263 4.716141 8.356113 8.016369 2.518425 0.000000 2.426567 4.953150 3.377024 5.070991 5.681583 6.126349 6.325950 7.128280 7.552097 5.677442 2.168278 8.225928 8.405148 1.101168 7.222481 7.990147 5.758717 4.664900 6.395743 2.438153 2.586215 9.083124 9.378349 0.000000 2.428742 4.449332 2.576712 5.069433 5.190016 5.184657 5.384570 6.033987 6.433443 5.029062 2.183878 6.981140 7.149913 1.099398 6.196202 6.905102 5.427457 3.994722 5.727906 2.588725 3.099865 7.782825 8.057827 1.812402 0.000000 0.7843613 0.3471154 0.2803291 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= 176 176 176 176 176 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 6555 NPrTT= 32203 LenC2= 5916 LenP2D= 18878. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 8.00D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 175 175 175 175 175 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1431.68253775807 -1431.64876383031 0.033773927762 -1432.02456354238 -0.375799712071 -1431.99900721587 0.025556326507 -1432.17134572037 -0.172338504498 -1432.20857381241 -0.037228092043 -1432.21127182444 -0.002698012027 -1432.21234056406 -0.001068739624 -1432.21238363758 -0.000043073520 -1432.21238935927 -0.000005721690 -1432.21236329639 0.000026062882 -1432.21236327707 0.000000019324 -1432.21236345668 -0.000000179614 -1432.21236366530 -0.000000208620 -1432.21236370093 -0.000000035624 -1432.21236370198 -0.000000001054 -1432.21236370211 -0.000000000124 -1432.21236370211 -0.000000000003 -1432.21236370210 0.000000000012 -1432.21236370 19 1.429199316046e+03 -5.728748915498e+03 1.692939823089e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129890782. IVT= 116856 IEndB= 116856 NGot= 2818572288 MDV= 2691549087 LenX= 2691549087 LenY= 2691516962 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.91456767e-01 4.73179523e-01 -9.37371537e-01 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 17 16 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.001579092 0.038239456 0.009596294 -0.053106823 0.053891650 -0.044789271 0.021964145 0.058382924 -0.057000354 0.031407354 0.028977010 0.168260540 0.006018544 -0.163095896 -0.051615422 -0.036258238 0.017579670 -0.026987326 0.013976906 0.017208263 0.013215422 0.001017032 -0.014503229 -0.008046421 -0.010549219 0.001039112 -0.003242411 0.001082089 0.016438711 0.003970563 0.027953042 -0.010581572 0.006941449 -0.006563919 -0.005423679 -0.003660076 -0.009350567 0.004395803 -0.002675862 -0.005259234 -0.024784222 -0.010055797 0.006022141 -0.005286924 0.000333531 0.002164894 0.005107086 0.002927073 0.005187780 -0.003475898 0.004795813 0.008080945 -0.003238220 0.001903117 -0.003978894 0.004399438 -0.000948956 0.003902313 -0.008833641 -0.003179934 0.004056255 0.001317336 0.007346966 -0.002953996 -0.003996403 -0.003072078 -0.005644929 0.002504182 -0.002154261 0.003905842 -0.003899700 0.002398413 -0.001494373 -0.002361254 -0.004261011 0.168260540 0.033075755 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1432.29627970588 -1432.29642237138 -0.000142665504 -1432.29641016303 0.000012208353 -1432.29642447976 -0.000014316732 -1432.29642509888 -0.000000619119 -1432.29643062908 -0.000005530202 -1432.29643014544 0.000000483642 -1432.29643050787 -0.000000362425 -1432.29643087385 -0.000000365982 -1432.29643093569 -0.000000061845 -1432.29643094833 -0.000000012632 -1432.29643095052 -0.000000002191 -1432.29643095062 -0.000000000101 -1432.29643095064 -0.000000000025 -1432.29643095 14 1.427178825355e+03 -5.638751184337e+03 1.649688185234e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129890782. IVT= 116856 IEndB= 116856 NGot= 2818572288 MDV= 2691549087 LenX= 2691549087 LenY= 2691516962 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= 15931 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 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 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 V -100.694510 -88.314876 -18.805893 -18.786166 -18.784926 -9.973536 -9.971975 -9.971766 -9.957561 -9.942961 -9.937178 -9.935587 -9.933935 -9.898837 -9.173148 -7.905699 -6.999006 -6.985334 -6.984966 -5.925428 -5.924139 -5.922839 -1.000711 -0.925550 -0.899069 -0.817941 -0.778266 -0.732409 -0.724146 -0.684673 -0.651246 -0.629678 -0.571908 -0.564836 -0.550776 -0.496593 -0.476138 -0.449392 -0.445236 -0.439165 -0.416869 -0.411555 -0.409503 -0.397953 -0.391327 -0.384689 -0.360922 -0.353336 -0.345729 -0.339708 -0.336135 -0.334261 -0.275186 -0.266329 -0.266039 -0.261916 -0.260427 -0.259864 -0.255627 -0.246417 -0.241783 -0.124586 -0.089579 -0.064701 -0.044046 -0.036729 -0.004974 0.007210 0.065499 0.073034 0.092700 0.101012 0.107243 0.111600 0.115606 0.124227 0.134756 0.147072 0.157018 0.159254 0.170701 0.173574 0.180323 0.206603 0.220637 0.239185 0.244098 0.247560 0.258225 0.264649 0.268308 0.271715 0.300182 0.313209 0.316333 0.327028 0.335024 0.342813 0.345967 0.349469 0.363223 0.369286 0.380901 0.385034 0.391811 0.406247 0.417131 0.438126 0.473179 0.486246 0.492296 0.509289 0.546954 0.572761 0.581303 0.585569 0.601491 0.616515 0.621794 0.630730 0.675410 0.685564 0.697673 0.717609 0.736005 0.748415 0.757564 0.783214 0.798795 0.806455 0.836370 0.849427 0.869767 0.898817 0.911779 0.927180 0.940156 0.978407 0.997488 0.998967 1.048006 1.053321 1.079282 1.093007 1.108218 1.115514 1.142963 1.173255 1.195490 1.252832 1.274278 1.289729 1.389092 1.435730 1.479135 1.665810 5.039958 5.104980 5.158860 5.899688 5.915421 5.940692 7.340937 8.653597 22.260189 22.443033 22.511241 22.542815 22.570238 22.627215 22.633177 22.657942 22.753890 41.392311 41.419190 41.479217 191.578177 217.525271 137.017146 121.098207 29.118635 29.118635 29.118170 15.952773 15.959353 15.957340 15.955922 15.954350 15.955893 15.955868 15.954975 15.954940 21.398340 18.407498 20.479635 20.497364 20.497906 17.469953 17.475898 17.476603 2.571657 2.643205 2.871893 1.541144 2.412270 1.721295 1.732073 2.187689 1.954124 1.968046 1.515663 1.664947 1.843763 1.465142 1.766064 1.508070 1.624012 1.310384 1.376652 1.913514 1.767348 1.466769 1.327558 1.115204 1.290108 1.794851 1.626657 1.275180 1.607348 1.425087 2.147521 2.184056 1.975737 2.172158 1.917452 2.189342 2.236150 1.366464 2.337412 3.290369 2.211284 1.434532 2.532941 2.429035 2.846118 2.858768 1.930710 1.855359 1.237301 1.287044 1.333544 1.312735 1.243676 1.202164 1.259221 1.084029 1.151765 1.357437 1.359958 1.013331 1.502768 1.196432 1.059511 1.441077 1.390612 1.362785 1.491288 1.267100 1.366248 1.481687 1.565426 1.535224 1.669085 1.901159 1.683856 2.254948 1.779721 1.470276 1.811586 1.944660 2.180200 1.900777 1.966097 1.757952 2.071777 2.163716 2.059178 2.409550 1.887340 2.075802 2.743836 2.403061 2.787888 2.150454 3.203663 2.559337 2.797533 2.291061 2.795056 2.755355 2.861670 2.985042 2.649521 2.655522 2.716451 2.761235 2.708336 2.855166 2.683480 2.890339 2.934272 2.984034 3.160267 2.974718 2.904681 2.953792 3.090933 3.035430 3.035453 3.202851 2.727945 2.791478 2.963326 2.677439 2.743509 2.763131 2.681816 2.844454 2.778316 2.810291 4.702602 3.071463 4.658836 5.048180 13.840723 13.883186 13.824232 16.520777 16.562743 16.513084 29.733945 34.757454 57.409106 57.407437 57.409699 57.405560 57.379734 57.399284 57.400406 57.385681 57.383926 105.856029 105.853282 105.848069 495.358918 561.708566 1.427178825355D+03 PT2318.900S Tue Aug 8 18:29:25 2017 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 25 Cl S O O O C C C C C C C C C H H H H H H H H H H H 0.002049 1.102037 -0.446541 -0.524206 -0.544458 -0.251424 0.511681 -0.258944 -0.393991 -0.804172 -0.177688 -0.224626 -0.213439 -0.612654 0.291119 0.253638 0.276934 0.262631 0.220822 0.242403 0.251316 0.246140 0.242761 0.268218 0.280394 0.00000 -9.97354 -9.97198 -9.97177 -9.95756 -9.94296 -9.93718 -9.93559 -9.93393 -9.89884 -9.17315 -7.90570 -6.99901 -6.98533 -6.98497 -5.92543 -5.92414 -5.92284 -1.00071 -0.92555 -0.89907 -0.81794 -0.77827 -0.73241 -0.72415 -0.68467 -0.65125 -0.62968 -0.57191 -0.56484 -0.55078 -0.49659 -0.47614 -0.44939 -0.44524 -0.43917 -0.41687 -0.41155 -0.40950 -0.39795 -0.39133 -0.38469 -0.36092 -0.35334 -0.34573 -0.33971 -0.33613 -0.33426 -0.27519 -0.26633 -0.26604 -0.26192 -0.26043 -0.25986 -0.25563 -0.24642 -0.24178 -0.12459 -0.08958 -0.06470 -0.04405 -0.03673 -0.00497 0.00721 0.06550 0.07303 0.09270 0.10101 0.10724 0.11160 0.11561 0.12423 0.13476 0.14707 0.15702 0.15925 0.17070 0.17357 0.18032 0.20660 0.22064 0.23919 0.24410 0.24756 0.25823 0.26465 0.26831 0.27172 0.30018 0.31321 0.31633 0.32703 0.33502 0.34281 0.34597 0.34947 0.36322 0.36929 0.38090 0.38503 0.39181 0.40625 0.41713 0.43813 0.47318 0.48625 0.49230 0.50929 0.54695 0.57276 0.58130 0.58557 0.60149 0.61652 0.62179 0.63073 0.67541 0.68556 0.69767 0.71761 0.73600 0.74841 0.75756 0.78321 0.79879 0.80646 0.83637 0.84943 0.86977 0.89882 0.91178 0.92718 0.94016 0.97841 0.99749 0.99897 1.04801 1.05332 1.07928 1.09301 1.10822 1.11551 1.14296 1.17325 1.19549 1.25283 1.27428 1.28973 1.38909 1.43573 1.47914 1.66581 5.03996 5.10498 5.15886 5.89969 5.91542 5.94069 7.34094 8.65360 22.26019 22.44303 22.51124 22.54282 22.57024 22.62721 22.63318 22.65794 22.75389 41.39231 41.41919 41.47922 191.57818 217.52527 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 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168 169 170 171 172 173 174 175 176 177 178 1 Cl 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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|25 H 1S|2S 0.74383 1.22404 0.97395 1.01238 1.08289 0.92698 1.80218 1.78571 1.79946 0.22770 0.22905 0.22803 0.91185 0.70220 0.87654 0.96901 0.64799 0.91451 0.74109 1.22729 0.97865 1.00425 1.15993 0.57287 1.79738 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0.76877 0.94473 0.72559 0.92084 0.20121 0.07028 0.19936 0.50523 0.19515 0.51414 0.24032 0.50184 0.22651 0.49991 0.21933 0.51129 0.26806 0.50982 0.26189 0.50426 0.23494 0.51355 0.23960 0.51428 0.24758 0.50720 0.23046 0.50691 0.21098 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 25 Cl S O O O C C C C C C C C C H H H H H H H H H H H -0.058292 0.964882 -0.398859 -0.510553 -0.503344 -0.188099 0.485581 -0.260280 -0.381406 -0.804223 -0.193156 -0.227590 -0.206500 -0.554932 0.299619 0.245542 0.271644 0.280759 0.220655 0.228296 0.260802 0.246852 0.238139 0.262343 0.282118 0.00000 -6.38628714e-01 7.04413913e-01 -9.50840088e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6232 1.7904 -2.4168 3.4178 -75.1307 -104.6962 -102.3098 -6.9565 -1.3724 5.2337 18.9149 -10.6506 -8.2642 -6.9565 -1.3724 5.2337 -72.2387 23.5037 -29.7422 -62.2025 -28.4746 -43.2457 -29.9803 2.0764 -6.5273 -1.9889 -2983.6278 -1426.2027 -511.9790 -293.9998 -21.0636 -191.6134 54.0263 -74.1866 37.1122 -801.2964 -627.9608 -309.8674 19.2115 -5.4633 -34.8459 0 -1432.296431 5.65E-9 7.645E-5 14.0627507,-7.9184851,-6.1442656,-5.172016,-1.0203123,3.8911388 C01 [X(C9H11Cl1O3S1)] -0.6386287 0.7044139 -0.9508401 @ 0.000014113 -0.000015344 -0.000019608 0.000156676 0.000231219 -0.000332508 -0.000127469 -0.000105228 0.000146285 0.000083899 0.000075657 0.000256936 -0.000029261 -0.000212114 -0.000054732 -0.000162174 0.000066958 0.000006214 0.000008457 -0.000051957 0.000006601 0.000091565 -0.000040413 0.000028375 0.000029744 0.000042168 -0.000023387 -0.000025023 -0.000058693 -0.000027551 0.000094873 -0.000023020 0.000005621 -0.000025989 0.000013576 0.000015155 0.000006305 -0.000020376 -0.000005820 0.000018854 0.000018220 0.000009681 -0.000025595 0.000010538 0.000005168 -0.000013257 -0.000011253 -0.000013078 0.000003610 0.000012772 -0.000019041 -0.000016392 0.000028912 0.000005753 0.000002639 0.000017724 0.000003626 -0.000042890 0.000009716 0.000031530 -0.000020972 0.000008158 -0.000000472 0.000000575 -0.000002323 0.000008953 0.000002261 -0.000012847 -0.000004581 -0.000020637 0.000007596 -0.000024066 -0.000003913 0.000010355 -0.000005055 223.6124999999999 AuxInfo=1/0/N:10,13,12,9,8,14,11,7,6,1,4,5,3,2/E:(11,12)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,11.1,12.1/rA:25ClSOO1O1C3C3C3C3CCC3C3CHHHHHHHHHHH/rB:;s2;s2;s2;s2;s6;s6;s7;s7;s3;s8;s9s12;s1s11;s8;s9;s10;s10;s10;s11;s11;s12;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2161 CBGUSER 000113449 EM64L-G09RevD.01 8-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C9H11ClO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 223.6124999999999 0 1 AuxInfo=1/0/N:10,13,12,9,8,14,11,7,6,1,4,5,3,2/E:(11,12)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,11.1,12.1/rA:25ClSOO1O1C3C3C3C3CCC3C3CHHHHHHHHHHH/rB:;s2;s2;s2;s2;s6;s6;s7;s7;s3;s8;s9s12;s1s11;s8;s9;s10;s10;s10;s11;s11;s12;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20443.inp" -scrdir="/scratch/" chk=000113449-Freq.chk nprocshared=12 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 000113449 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 35 32 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 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 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 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 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| 0.000324 0.000089 0.085156 0.022574 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.109365e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1129.5877581768 178 404 178 61 61 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 25 25 25 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 0 223.6124999999999 AuxInfo=1/0/N:10,13,12,9,8,14,11,7,6,1,4,5,3,2/E:(11,12)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,11.1,12.1/rA:25ClSOO1O1C3C3C3C3CCC3C3CHHHHHHHHHHH/rB:;s2;s2;s2;s2;s6;s6;s7;s7;s3;s8;s9s12;s1s11;s8;s9;s10;s10;s10;s11;s11;s12;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.707584 0.000000 3.261971 1.888006 0.000000 4.641823 1.622694 2.825125 0.000000 5.989053 1.618216 2.860726 2.787189 0.000000 5.285387 1.888392 2.822527 2.944827 2.863785 0.000000 4.945735 2.877932 3.378816 3.412452 4.172047 1.415233 0.000000 6.509056 2.776376 3.755552 4.043166 3.006646 1.405131 2.505916 0.000000 6.033550 4.162248 4.624055 4.774358 5.245217 2.388298 1.421806 2.825829 0.000000 3.948649 3.249355 3.387372 3.185785 4.814584 2.590247 1.513822 3.903745 2.555775 0.000000 2.833895 2.806379 1.475226 3.132172 3.567374 4.169827 4.633517 5.144687 5.952442 4.276898 0.000000 7.351258 4.108118 4.911119 5.244856 4.406999 2.413465 2.887101 1.411475 2.455579 4.400764 6.356668 0.000000 7.137193 4.648217 5.260262 5.534995 5.346633 2.762791 2.479365 2.438551 1.412812 3.864485 6.691845 1.413427 0.000000 1.887264 4.117093 2.411570 4.409658 4.982040 5.113051 5.282407 6.123103 6.477979 4.717768 1.521693 7.171726 7.318049 0.000000 6.964998 2.834673 3.910555 4.218863 2.443975 2.171907 3.479671 1.094756 3.919961 4.762112 5.184580 2.196709 3.445488 6.293519 0.000000 6.202775 5.040004 5.343597 5.447059 6.246285 3.386575 2.165866 3.921428 1.095632 2.738792 6.579018 3.445035 2.176592 6.933722 5.015589 0.000000 4.200406 3.112693 3.615336 2.524481 4.677028 2.912965 2.174400 4.260026 3.307246 1.104139 4.270905 4.921995 4.531328 4.911817 4.994750 3.536153 0.000000 2.885730 3.198736 2.730752 3.257120 4.770816 2.933482 2.170764 4.264662 3.273004 1.105505 3.478508 4.904073 4.497262 3.696206 5.010133 3.487898 1.771807 0.000000 4.380625 4.343932 4.386552 4.201444 5.891759 3.480967 2.161513 4.667402 2.638843 1.101910 5.225945 4.888005 4.050325 5.460878 5.622076 2.357611 1.794253 1.790983 0.000000 3.802238 3.197499 2.123943 3.677172 3.437846 4.730404 5.430846 5.489419 6.723623 5.260953 1.110070 6.774888 7.302511 2.149886 5.307574 7.445066 5.221049 4.524142 6.253178 0.000000 2.947045 2.830350 2.133682 2.546032 3.747437 4.345495 4.704130 5.455648 6.100416 4.128381 1.107368 6.691129 6.955530 2.184245 5.541423 6.670580 3.851706 3.453495 5.066524 1.810034 0.000000 8.343020 4.949681 5.770032 6.155488 4.955259 3.410806 3.981369 2.174304 3.449958 5.495005 7.207419 1.094270 2.185894 8.044165 2.535444 4.351883 5.998092 5.977827 5.960798 7.515390 7.597240 0.000000 8.012466 5.743371 6.300619 6.598696 6.398186 3.858048 3.461655 3.432030 2.172597 4.727954 7.735995 2.176733 1.095313 8.282799 4.357659 2.497722 5.428017 5.384262 4.716141 8.356113 8.016369 2.518425 0.000000 2.426568 4.953151 3.377025 5.070992 5.681583 6.126350 6.325951 7.128280 7.552097 5.677443 2.168278 8.225928 8.405149 1.101169 7.222481 7.990148 5.758717 4.664901 6.395744 2.438153 2.586215 9.083124 9.378349 0.000000 2.428743 4.449332 2.576711 5.069433 5.190016 5.184657 5.384570 6.033987 6.433442 5.029062 2.183877 6.981140 7.149914 1.099397 6.196202 6.905103 5.427457 3.994723 5.727906 2.588724 3.099865 7.782826 8.057827 1.812402 0.000000 C9H11ClO3S 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 0 223.6124999999999 AuxInfo=1/0/N:10,13,12,9,8,14,11,7,6,1,4,5,3,2/E:(11,12)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,11.1,12.1/rA:25ClSOO1O1C3C3C3C3CCC3C3CHHHHHHHHHHH/rB:;s2;s2;s2;s2;s6;s6;s7;s7;s3;s8;s9s12;s1s11;s8;s9;s10;s10;s10;s11;s11;s12;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.7843613 0.3471154 0.2803291 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= 6555 NPrTT= 32203 LenC2= 5916 LenP2D= 18878. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 8.00D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 174 175 175 175 175 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1431.72689588240 -1431.37136911135 0.355526771052 -1431.48577849718 -0.114409385828 -1431.45774578369 0.028032713491 -1432.23149032891 -0.773744545223 -1432.09807773607 0.133412592839 -1432.27446009725 -0.176382361172 -1432.29232943667 -0.017869339427 -1432.29609075528 -0.003761318604 -1432.29643340558 -0.000342650303 -1432.29644295320 -0.000009547621 -1432.29638094928 0.000062003923 -1432.29638026055 0.000000688726 -1432.29638123433 -0.000000973782 -1432.29638118536 0.000000048976 -1432.29638142825 -0.000000242895 -1432.29638143791 -0.000000009655 -1432.29638143831 -0.000000000398 -1432.29638143829 0.000000000017 -1432.29638143834 -0.000000000049 -1432.29638143831 0.000000000025 -1432.29638144 21 1.427178953858e+03 -5.638751425741e+03 1.649688332268e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129891074. IVT= 117148 IEndB= 117148 NGot= 2818572288 MDV= 2691548795 LenX= 2691548795 LenY= 2691516670 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= 15931 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 2818571856 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129781489. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 9.15D-15 1.28D-09 XBig12= 3.35D+02 7.29D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 9.15D-15 1.28D-09 XBig12= 2.62D+02 2.40D+00. 75 vectors produced by pass 2 Test12= 9.15D-15 1.28D-09 XBig12= 7.88D-01 1.32D-01. 75 vectors produced by pass 3 Test12= 9.15D-15 1.28D-09 XBig12= 6.83D-04 2.63D-03. 55 vectors produced by pass 4 Test12= 9.15D-15 1.28D-09 XBig12= 8.42D-08 3.06D-05. 9 vectors produced by pass 5 Test12= 9.15D-15 1.28D-09 XBig12= 9.27D-12 2.78D-07. 3 vectors produced by pass 6 Test12= 9.15D-15 1.28D-09 XBig12= 1.75D-15 4.85D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 367 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 173.770 -9.135 149.209 -16.960 -12.947 99.289 295.018 7.816 331.945 -52.223 -40.841 235.979 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1002.100S Tue Aug 8 18:30:56 2017 -100.69453 -88.31486 -18.80589 -18.78615 -18.78492 -9.97353 -9.97197 -9.97177 -9.95756 -9.94295 -9.93717 -9.93558 -9.93393 -9.89884 -9.17317 -7.90569 -6.99902 -6.98535 -6.98499 -5.92541 -5.92413 -5.92283 -1.00071 -0.92555 -0.89906 -0.81794 -0.77827 -0.73241 -0.72414 -0.68468 -0.65124 -0.62968 -0.57191 -0.56484 -0.55077 -0.49659 -0.47613 -0.44939 -0.44523 -0.43916 -0.41686 -0.41155 -0.40950 -0.39795 -0.39133 -0.38469 -0.36092 -0.35333 -0.34573 -0.33970 -0.33613 -0.33426 -0.27518 -0.26633 -0.26603 -0.26192 -0.26042 -0.25988 -0.25562 -0.24642 -0.24178 -0.12458 -0.08958 -0.06470 -0.04404 -0.03673 -0.00495 0.00722 0.06550 0.07304 0.09272 0.10102 0.10725 0.11160 0.11561 0.12423 0.13476 0.14709 0.15703 0.15926 0.17071 0.17356 0.18032 0.20660 0.22070 0.23921 0.24412 0.24761 0.25823 0.26470 0.26838 0.27174 0.30018 0.31323 0.31636 0.32702 0.33502 0.34282 0.34598 0.34948 0.36330 0.36931 0.38098 0.38504 0.39176 0.40621 0.41716 0.43817 0.47317 0.48626 0.49228 0.50927 0.54694 0.57277 0.58131 0.58556 0.60150 0.61653 0.62181 0.63075 0.67541 0.68555 0.69766 0.71759 0.73599 0.74840 0.75759 0.78320 0.79882 0.80646 0.83638 0.84945 0.86980 0.89882 0.91179 0.92719 0.94019 0.97843 0.99750 0.99901 1.04800 1.05334 1.07927 1.09301 1.10821 1.11553 1.14297 1.17325 1.19551 1.25285 1.27429 1.28974 1.38910 1.43575 1.47914 1.66585 5.03994 5.10499 5.15890 5.89972 5.91544 5.94070 7.34095 8.65358 22.26019 22.44304 22.51124 22.54282 22.57024 22.62722 22.63318 22.65794 22.75389 41.39232 41.41919 41.47922 191.57819 217.52525 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 25 Cl S O O O C C C C C C C C C H H H H H H H H H H H -0.058303 0.965204 -0.399016 -0.510656 -0.503418 -0.188185 0.485468 -0.260153 -0.381451 -0.804110 -0.192817 -0.227586 -0.206498 -0.555052 0.299547 0.245562 0.271616 0.280727 0.220654 0.228259 0.260705 0.246859 0.238155 0.262351 0.282139 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 Cl S O O O C C C C C C C C C -0.058303 0.965204 -0.399016 -0.510656 -0.503418 -0.188185 0.485468 0.039394 -0.135889 -0.031114 0.296147 0.019273 0.031657 -0.010561 0.00000 5.32718171e-01 -8.67405018e-01 -8.78524355e-01 1.73770496e+02 -9.13511069e+00 1.49209336e+02 -1.69599431e+01 -1.29468738e+01 9.92894858e+01 -8.0225 -4.2701 -0.0012 0.0007 0.0016 2.6272 23.2688 43.2674 47.7575 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 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|A|A|A 22.7547 43.2240 47.7170 72.9826 107.2346 134.7223 139.3570 173.6942 196.2074 218.1350 240.1408 245.2545 259.1409 303.3299 335.5615 384.4244 420.8242 448.9432 477.0384 513.8279 535.5521 563.5080 609.5790 646.3484 702.2612 769.1842 790.5842 819.3113 832.2925 878.2527 943.5502 950.3042 965.7613 983.6630 985.0075 996.2720 1000.3226 1042.4200 1054.4582 1070.0613 1134.5652 1168.8281 1175.2303 1213.4507 1215.9679 1278.5409 1296.6437 1355.1814 1368.1486 1410.6559 1422.2974 1430.2898 1460.0621 1461.3230 1463.9935 1483.0749 1566.9611 1607.8265 2966.1986 2990.9318 3038.8862 3061.2262 3075.1195 3104.3707 3135.8464 3145.8893 3149.4713 3158.1840 3174.5826 6.5285 5.5123 6.0661 5.1177 9.1872 1.4879 3.2382 3.5088 3.1227 3.0106 6.1976 5.3675 4.9378 6.3949 4.5486 4.4487 4.1125 3.4959 7.9016 3.7216 6.2494 5.9508 4.7806 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