Gaussian 09 GINC-KIMIK2123 CBGUSER 000032878 EM64L-G09RevD.01 30-Apr-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 176.14879999999994 0 1 AuxInfo=1/0/N:11,12,10,8,9,6,7,5,2,3,4,1/E:(1,2)(4,5)(6,7)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1/rA:22SOO1O1C3C3C3C3C3C3CCHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s5;s6;s7;s8s9;s6;s7;s8;s9;s11;s11;s11;s12;s12;s12;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13088.inp" -scrdir="/scratch/" chk=000032878.chk nprocshared=8 mem=31GB #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 000032878 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 2 5 5 6 6 7 7 8 8 9 9 10 11 11 11 12 12 12 2 3 4 5 22 6 7 8 11 9 12 10 13 10 14 21 15 16 17 18 19 20 1.6355 1.4574 1.4566 1.7547 0.9861 1.3949 1.3949 1.3948 1.4941 1.3949 1.494 1.395 1.0868 1.3949 1.0868 1.0862 1.092 1.0972 1.093 1.0947 1.0942 1.0989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 6 5 5 8 5 5 9 6 6 10 7 7 10 8 8 9 6 6 6 15 15 16 7 7 7 18 18 19 1 1 1 1 1 1 2 5 5 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 3 4 5 4 5 5 22 6 7 7 8 11 11 9 12 12 10 13 13 10 14 14 9 21 21 15 16 17 16 17 17 18 19 20 19 20 20 108.3149 108.9678 101.9983 121.477 107.905 106.4448 115.4049 119.991 120.0136 119.9954 120.0033 121.5029 118.4938 120.0056 121.5414 118.453 120.0024 121.0501 118.9474 119.9991 121.1081 118.8927 119.9942 120.0023 120.0034 112.5575 110.6323 111.3722 105.1889 110.7206 105.9943 112.3722 112.0472 109.6919 114.0036 103.701 104.2819 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 5 2 2 3 3 4 4 1 1 7 7 1 1 6 6 5 5 11 11 5 5 5 8 8 8 5 5 12 12 5 5 5 9 9 9 6 6 13 13 7 7 14 14 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 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 2 2 2 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 10 10 22 22 22 6 7 6 7 6 7 8 11 8 11 9 12 9 12 10 13 10 13 15 16 17 15 16 17 10 14 10 14 18 19 20 18 19 20 9 21 9 21 8 21 8 21 176.9635 -48.9802 63.2962 53.9804 -126.018 -59.9905 120.0111 168.135 -11.8635 -179.9888 -0.0557 0.0097 179.9427 -179.9969 0.0697 0.0046 -179.9287 -0.0193 179.8796 -179.9543 -0.0555 53.4498 170.8081 -71.5778 -126.6162 -9.2579 108.3562 -0.0094 -179.9034 179.926 0.032 -58.6283 71.2608 -173.4221 121.4373 -108.6736 6.6435 0.0145 179.9598 -179.8864 0.0588 -0.0002 -179.9455 179.8961 -0.0491 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 114 132 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 22 22 22 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= 4656 NPrTT= 23286 LenC2= 4452 LenP2D= 15234. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 5.45D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00165 0.00394 0.00664 0.00847 0.01588 0.01678 0.01986 0.02133 0.02147 0.02156 0.02160 0.02164 0.02464 0.06976 0.07223 0.07298 0.07359 0.08825 0.10328 0.11655 0.14530 0.15576 0.15910 0.16000 0.16004 0.16015 0.16040 0.16059 0.16200 0.16472 0.17426 0.20171 0.22113 0.22926 0.23807 0.25006 0.26633 0.27277 0.29852 0.33006 0.33511 0.33892 0.34292 0.34334 0.34409 0.34746 0.34914 0.35187 0.35196 0.35326 0.40531 0.43917 0.44723 0.46282 0.46580 0.50134 0.50616 0.54603 0.64498 0.90287 RFO step: Lambda=-3.49507591D-07. 1 2 3 0.00213021 0.00000303 0.00000000 0.00000300 0.00000035 0.00000035 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 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 3.53859 3.05965 3.05563 3.60859 1.89255 2.68585 2.68325 2.68155 2.86707 2.68621 2.86914 2.66316 2.06955 2.66070 2.06968 2.06957 2.08504 2.08244 2.08600 2.08482 2.08452 2.08334 1.88981 1.87701 1.66556 2.04108 1.95223 1.99483 1.86307 2.02266 2.07121 2.18925 2.02117 2.18206 2.07992 2.01512 2.20154 2.06653 2.11785 2.06585 2.09947 2.12313 2.06279 2.09726 2.09966 2.09264 2.09088 1.94467 1.91736 1.93865 1.89988 1.86411 1.89768 1.95844 1.95407 1.91029 1.84697 1.89499 1.89672 -1.09757 1.12290 -3.10754 1.21858 -1.93461 -0.73938 2.39062 -3.10927 0.02073 3.10987 -0.04127 -0.01924 3.11281 -3.10713 0.03607 0.02167 -3.11832 0.00366 3.14006 -3.12898 0.00742 1.16342 -3.01287 -0.91264 -1.98801 0.11888 2.21911 -0.00873 3.13786 3.13139 -0.00521 -1.07221 1.00176 3.10603 2.07102 -2.13819 -0.03392 0.00774 -3.14005 -3.12856 0.00684 -0.00504 -3.14045 3.13145 -0.00395 -0.00004 0.00022 0.00006 -0.00004 0.00003 -0.00005 -0.00009 -0.00004 -0.00008 -0.00003 -0.00009 -0.00006 0.00000 -0.00005 -0.00002 -0.00002 -0.00004 -0.00004 0.00001 0.00002 -0.00001 -0.00005 -0.00003 -0.00007 0.00015 0.00008 -0.00003 -0.00008 -0.00009 0.00009 -0.00011 0.00002 -0.00003 0.00007 -0.00004 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00003 0.00002 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00003 0.00001 -0.00001 0.00000 -0.00002 0.00003 0.00002 -0.00004 0.00001 0.00001 -0.00001 0.00002 -0.00003 0.00000 0.00000 -0.00003 -0.00003 -0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00003 0.00000 -0.00001 -0.00004 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00004 0.00000 0.00000 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00039 -0.00009 -0.00004 -0.00011 -0.00004 0.00017 0.00008 -0.00005 0.00013 -0.00002 0.00018 0.00007 0.00000 0.00000 0.00002 0.00001 0.00003 0.00005 -0.00003 -0.00004 -0.00003 0.00008 0.00004 -0.00025 0.00040 -0.00002 -0.00027 0.00018 0.00000 0.00014 0.00001 -0.00015 0.00008 -0.00014 0.00006 0.00006 -0.00012 0.00005 -0.00001 0.00001 0.00000 0.00003 -0.00001 -0.00002 -0.00002 0.00004 -0.00002 -0.00014 -0.00005 0.00007 -0.00009 0.00016 0.00006 0.00004 -0.00014 -0.00014 0.00043 -0.00008 -0.00010 -0.00289 -0.00305 -0.00277 -0.00065 -0.00080 -0.00081 -0.00095 -0.00068 -0.00082 -0.00018 0.00001 -0.00003 0.00016 0.00031 0.00063 0.00016 0.00047 -0.00015 -0.00012 -0.00032 -0.00029 -0.00035 -0.00058 -0.00050 -0.00016 -0.00040 -0.00031 -0.00012 -0.00001 -0.00041 -0.00030 -0.00016 0.00032 0.00001 0.00017 0.00065 0.00034 0.00019 0.00019 0.00016 0.00016 -0.00004 -0.00004 -0.00016 -0.00015 0.00032 0.00024 -0.00003 0.00004 0.00005 0.00000 -0.00010 -0.00009 -0.00014 -0.00001 -0.00012 -0.00006 0.00000 -0.00008 -0.00002 -0.00003 -0.00009 -0.00011 0.00005 0.00006 -0.00006 -0.00009 -0.00019 -0.00038 0.00073 0.00033 -0.00007 -0.00038 -0.00067 0.00019 -0.00021 0.00002 -0.00007 0.00007 0.00000 0.00005 0.00007 -0.00011 0.00006 0.00000 -0.00006 -0.00008 0.00002 0.00005 0.00002 -0.00007 0.00004 0.00009 0.00010 -0.00034 0.00018 -0.00009 0.00006 -0.00022 0.00016 0.00009 -0.00025 0.00002 0.00020 0.00006 0.00010 -0.00012 -0.00162 -0.00205 -0.00174 -0.00217 -0.00178 -0.00220 -0.00047 -0.00085 -0.00001 -0.00039 0.00047 0.00012 0.00000 -0.00036 0.00004 0.00004 0.00039 0.00040 -0.00276 -0.00240 -0.00248 -0.00315 -0.00280 -0.00288 -0.00001 -0.00009 0.00031 0.00023 -0.00209 -0.00245 -0.00204 -0.00246 -0.00282 -0.00240 -0.00006 -0.00003 -0.00006 -0.00004 0.00004 0.00002 0.00012 0.00010 -0.00007 0.00015 -0.00007 -0.00007 0.00001 0.00016 -0.00002 -0.00015 0.00000 -0.00003 0.00006 0.00001 0.00000 -0.00008 -0.00001 -0.00002 -0.00006 -0.00006 0.00003 0.00002 -0.00009 -0.00001 -0.00015 -0.00063 0.00113 0.00031 -0.00034 -0.00020 -0.00067 0.00033 -0.00020 -0.00013 0.00001 -0.00007 0.00006 0.00011 -0.00005 -0.00006 0.00005 0.00001 -0.00006 -0.00005 0.00001 0.00004 0.00000 -0.00003 0.00003 -0.00005 0.00005 -0.00027 0.00009 0.00007 0.00012 -0.00019 0.00002 -0.00005 0.00018 -0.00006 0.00010 -0.00283 -0.00296 -0.00288 -0.00228 -0.00285 -0.00255 -0.00312 -0.00246 -0.00303 -0.00065 -0.00084 -0.00003 -0.00023 0.00078 0.00074 0.00015 0.00012 -0.00012 -0.00008 0.00007 0.00010 -0.00311 -0.00299 -0.00298 -0.00331 -0.00319 -0.00319 -0.00014 -0.00010 -0.00010 -0.00007 -0.00225 -0.00213 -0.00202 -0.00229 -0.00217 -0.00206 0.00013 0.00016 0.00010 0.00012 0.00000 -0.00002 -0.00004 -0.00006 3.53852 3.05980 3.05556 3.60852 1.89256 2.68601 2.68323 2.68140 2.86706 2.68618 2.86919 2.66317 2.06955 2.66062 2.06967 2.06954 2.08498 2.08238 2.08603 2.08483 2.08443 2.08333 1.88966 1.87637 1.66669 2.04140 1.95188 1.99463 1.86239 2.02299 2.07100 2.18912 2.02118 2.18199 2.07997 2.01523 2.20149 2.06647 2.11791 2.06586 2.09940 2.12308 2.06280 2.09729 2.09966 2.09261 2.09090 1.94462 1.91741 1.93837 1.89998 1.86418 1.89779 1.95825 1.95409 1.91024 1.84716 1.89493 1.89682 -1.10041 1.11994 -3.11043 1.21630 -1.93745 -0.74193 2.38750 -3.11172 0.01771 3.10922 -0.04211 -0.01927 3.11258 -3.10635 0.03681 0.02182 -3.11820 0.00354 3.13998 -3.12891 0.00753 1.16031 -3.01586 -0.91562 -1.99132 0.11569 2.21592 -0.00887 3.13776 3.13128 -0.00527 -1.07447 0.99963 3.10401 2.06873 -2.14036 -0.03598 0.00788 -3.13989 -3.12846 0.00696 -0.00504 -3.14047 3.13142 -0.00401 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000216 0.000043 0.007294 0.002130 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.000579e-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 1 1 1 1 2 5 5 6 6 7 7 8 8 9 9 10 11 11 11 12 12 12 2 3 4 5 22 6 7 8 11 9 12 10 13 10 14 21 15 16 17 18 19 20 1.8725 1.6191 1.617 1.9096 1.0015 1.4213 1.4199 1.419 1.5172 1.4215 1.5183 1.4093 1.0952 1.408 1.0952 1.0952 1.1034 1.102 1.1039 1.1032 1.1031 1.1025 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0 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 2 2 2 3 3 4 1 1 1 6 5 5 8 5 5 9 6 6 10 7 7 10 8 8 9 6 6 6 15 15 16 7 7 7 18 18 19 1 1 1 1 1 1 2 5 5 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 3 4 5 4 5 5 22 6 7 7 8 11 11 9 12 12 10 13 13 10 14 14 9 21 21 15 16 17 16 17 17 18 19 20 19 20 20 108.2782 107.5446 95.4296 116.9455 111.8544 114.2953 106.7459 115.8901 118.6713 125.4348 115.8045 125.0227 119.1706 115.4577 126.139 118.4032 121.3441 118.3646 120.2906 121.6461 118.1892 120.1641 120.3015 119.8992 119.7983 111.4213 109.8565 111.0762 108.8552 106.8054 108.729 112.2103 111.9602 109.4516 105.8238 108.5752 108.6738 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 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 3 4 5 2 2 3 3 4 4 1 1 7 7 1 1 6 6 5 5 11 11 5 5 5 8 8 8 5 5 12 12 5 5 5 9 9 9 6 6 13 13 7 7 14 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 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 2 2 2 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 10 22 22 22 6 7 6 7 6 7 8 11 8 11 9 12 9 12 10 13 10 13 15 16 17 15 16 17 10 14 10 14 18 19 20 18 19 20 9 21 9 21 8 21 8 -62.8864 64.3372 -178.0491 69.8193 -110.8448 -42.3633 136.9726 -178.1479 1.188 178.1824 -2.3644 -1.1025 178.3507 -178.0253 2.0666 1.2415 -178.6667 0.2097 179.9124 -179.2775 0.4252 66.6591 -172.6247 -52.2905 -113.9046 6.8116 127.1457 -0.5004 179.7861 179.4153 -0.2982 -61.4334 57.3965 177.9624 118.6609 -122.5093 -1.9433 0.4435 -179.9113 -179.2535 0.3916 -0.2889 -179.9343 179.4191 -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 0 176.14879999999994 AuxInfo=1/0/N:11,12,10,8,9,6,7,5,2,3,4,1/E:(1,2)(4,5)(6,7)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1/rA:22SOO1O1C3C3C3C3C3C3CCHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s5;s6;s7;s8s9;s6;s7;s8;s9;s11;s11;s11;s12;s12;s12;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.635497 0.000000 1.457417 2.509373 0.000000 1.456620 2.518981 2.542200 0.000000 1.754693 2.635708 2.602970 2.578333 0.000000 2.733440 3.088801 3.180736 3.862523 1.394910 0.000000 2.733729 3.753430 3.670243 2.883546 1.394891 2.415983 0.000000 4.032106 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7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74093 1.22754 0.97530 1.00599 1.15850 0.39381 1.80073 1.79926 1.79834 0.20801 0.20754 0.20824 0.76220 0.74362 0.72782 0.44305 0.28450 0.34962 1.13233 0.85943 0.93842 0.94259 1.28840 1.20078 0.98084 0.53421 0.46921 0.23132 1.13260 0.85898 0.96446 1.01918 1.23271 1.16985 0.98718 0.45011 0.40174 0.29567 1.13256 0.85898 0.96158 1.01259 1.23712 0.96397 1.20400 0.46812 0.24073 0.45409 1.17416 0.81367 0.73482 0.61610 0.84079 0.96151 0.89043 0.06169 0.13204 0.27792 1.17437 0.81385 0.76277 0.32285 0.93433 0.91960 0.74350 -0.18323 -0.19221 0.17279 1.17437 0.81382 0.76362 0.33549 0.93290 0.92227 0.74156 -0.16773 -0.15030 0.18208 1.17435 0.81403 0.75347 0.53897 0.91836 0.94368 0.77648 0.07617 0.20127 0.24220 1.17435 0.81402 0.75362 0.53686 0.91939 0.94237 0.77670 0.08769 0.18849 0.24211 1.17441 0.81406 0.76130 0.50716 0.95385 0.92945 0.73186 0.15362 -0.05098 0.23048 1.17411 0.81427 0.72038 0.72801 0.94324 0.87712 0.95018 0.20502 0.15433 0.24359 1.17414 0.81423 0.72382 0.71560 0.94380 0.86693 0.94424 0.19338 0.14938 0.25140 0.51880 0.22780 0.51846 0.22554 0.50723 0.21180 0.51491 0.25932 0.50918 0.23221 0.50896 0.23581 0.50928 0.23559 0.51711 0.26360 0.51973 0.23868 0.47015 0.13032 -4.7908 0.3686 2.8807 5.6023 -84.1795 -75.6937 -77.5377 0.3805 5.3554 1.5468 -5.0425 3.4432 1.5993 0.3805 5.3554 1.5468 -96.1774 8.1646 18.1709 -34.2838 1.2047 9.0615 -3.3961 -1.9058 -3.7287 2.8833 -1449.3502 -969.8900 -183.3231 -3.6078 10.1866 7.1961 -4.3266 34.0751 6.1726 -425.4485 -300.7113 -205.0097 3.8142 -6.4078 -5.6384 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.14879999999994 AuxInfo=1/0/N:11,12,10,8,9,6,7,5,2,3,4,1/E:(1,2)(4,5)(6,7)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1/rA:22SOO1O1C3C3C3C3C3C3CCHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s5;s6;s7;s8s9;s6;s7;s8;s9;s11;s11;s11;s12;s12;s12;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.872542 0.000000 1.619095 2.833660 0.000000 1.616967 2.818948 2.758393 0.000000 1.909583 2.798146 2.927424 2.966804 0.000000 2.834918 3.285609 3.296766 4.217203 1.421292 0.000000 2.874802 3.787056 4.092205 3.264212 1.419915 2.525142 0.000000 4.150116 4.541887 4.656950 5.371178 2.406146 1.419014 2.864862 0.000000 4.175890 4.905806 5.231129 4.684785 2.402489 2.857840 1.421481 2.443523 0.000000 4.680628 5.218981 5.464495 5.563744 2.771829 2.465803 2.470465 1.409286 1.407982 0.000000 3.162347 3.257885 3.017442 4.762120 2.607106 1.517186 3.931987 2.532619 4.374260 3.841056 0.000000 3.262998 4.261907 4.632398 2.852009 2.619947 3.941960 1.518281 4.381621 2.525666 3.837967 5.226024 0.000000 5.000204 5.230108 5.287365 6.337113 3.402275 2.165541 3.959985 1.095159 3.436690 2.177703 2.703037 5.476506 0.000000 5.039256 5.786555 6.168580 5.282716 3.398387 3.953048 2.165868 3.436113 1.095226 2.175232 5.469320 2.686687 4.341850 0.000000 3.148373 3.648823 2.463563 4.714471 2.991190 2.177615 4.336937 3.231585 4.902916 4.471090 1.103354 5.515914 3.408423 5.981361 0.000000 4.255307 4.182314 4.061505 5.846782 3.485764 2.156848 4.678612 2.594562 4.836972 4.001455 1.101980 6.076990 2.298661 5.907472 1.793777 0.000000 2.980315 2.502352 2.962565 4.557099 2.898453 2.173682 4.257232 3.305693 4.887613 4.519599 1.103864 5.392358 3.537556 5.962949 1.772055 1.792777 0.000000 3.199395 4.562187 4.345280 2.502667 2.987629 4.341800 2.188300 4.927063 3.263661 4.502766 5.497496 1.103238 6.006778 3.445952 5.570198 6.424571 5.705323 0.000000 3.173826 3.800129 4.710831 2.527730 2.959758 4.310453 2.185081 4.913797 3.283473 4.512030 5.446427 1.103080 5.989291 3.483823 5.804237 6.342008 5.387573 1.760000 0.000000 4.355704 5.263518 5.699359 3.901840 3.491673 4.676766 2.152999 4.827398 2.570524 3.977977 6.070489 1.102458 5.896529 2.259372 6.417172 6.827156 6.304576 1.790930 1.791910 0.000000 5.775678 6.257444 6.519672 6.628400 3.866991 3.453318 3.456451 2.173518 2.171261 1.095168 4.705852 4.696867 2.507594 2.502557 5.347539 4.667924 5.425082 5.382837 5.400824 4.634518 0.000000 2.364334 1.001493 3.010384 3.005124 3.696171 4.194485 4.664913 5.497811 5.854095 6.206309 3.960760 4.957533 6.147015 6.708005 4.185926 4.876114 3.104751 5.127746 4.393742 5.983739 7.251923 0.000000 1.1672625 0.7403169 0.5187828 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= 146 146 147 147 147 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 4656 NPrTT= 23286 LenC2= 4408 LenP2D= 14867. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 6.02D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 147 147 147 147 147 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -933.023467416712 -933.013043947678 0.010423469034 -933.413796758033 -0.400752810354 -933.491984230930 -0.078187472897 -933.575825804075 -0.083841573145 -933.580516442233 -0.004690638158 -933.580850503426 -0.000334061193 -933.581035034408 -0.000184530982 -933.581038495347 -0.000003460940 -933.581039989529 -0.000001494182 -933.581088199752 -0.000048210222 -933.581088437361 -0.000000237610 -933.581088370296 0.000000067065 -933.581088464783 -0.000000094486 -933.581088470270 -0.000000005487 -933.581088470578 -0.000000000308 -933.581088470665 -0.000000000087 -933.581088470713 -0.000000000048 -933.581088470698 0.000000000015 -933.581088471 19 9.319484167525e+02 -3.945981693843e+03 1.205797190042e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62532129. IVT= 86378 IEndB= 86378 NGot= 4160749568 MDV= 4099871340 LenX= 4099871340 LenY= 4099848995 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.88485598e+00 1.45018752e-01 1.13334763e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.080157763 0.020198870 0.022836220 0.029711569 0.055708000 0.063369449 0.060653182 0.076297507 -0.125345950 0.062528516 -0.145197959 0.032413226 -0.048039195 0.003413447 0.007740711 0.006673571 0.023684743 -0.002504342 0.008540172 -0.023001492 -0.000822954 -0.010095631 -0.000097655 0.000282708 -0.011480263 0.002738016 0.000336116 -0.009617446 -0.000529711 0.000660223 -0.007486188 0.019164557 -0.002143987 -0.020959173 -0.026501764 -0.004271978 0.000955582 0.006399811 -0.000323905 0.000728160 -0.006409602 -0.000356034 0.009861388 -0.002340506 -0.000878233 -0.005481656 0.002377468 0.000062578 0.008395394 0.000726476 0.002248127 0.009884293 -0.001079293 0.003967218 0.010433863 -0.000689820 -0.002107317 -0.009023321 -0.001523092 -0.000196164 -0.006490132 0.000133380 0.000099741 0.000465077 -0.003471382 0.004934549 0.145197959 0.033215854 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -933.667669062255 -933.667740490896 -0.000071428641 -933.667727783181 0.000012707715 -933.667741479312 -0.000013696131 -933.667765134440 -0.000023655128 -933.667759879627 0.000005254813 -933.667765474525 -0.000005594898 -933.667765491256 -0.000000016731 -933.667765624062 -0.000000132806 -933.667765656116 -0.000000032054 -933.667765656848 -0.000000000732 -933.667765656905 -0.000000000057 -933.667765656915 -0.000000000010 -933.667765657 13 9.300480090910e+02 -3.853996437283e+03 1.161481989962e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62532129. IVT= 86378 IEndB= 86378 NGot= 4160749568 MDV= 4099871340 LenX= 4099871340 LenY= 4099848995 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= 11026 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 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 -88.319443 -18.801213 -18.784228 -18.782094 -9.974398 -9.957475 -9.955692 -9.934073 -9.930081 -9.929881 -9.903119 -9.899393 -7.909672 -5.929232 -5.928425 -5.926818 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74109 1.22729 0.97869 1.00440 1.15705 0.59243 1.79818 1.79619 1.79487 0.20912 0.20829 0.21012 0.71252 0.69765 0.66028 0.52097 0.29409 0.45524 1.13265 0.85921 0.96358 0.96038 1.06093 1.28145 0.99606 0.35864 0.55375 0.40490 1.13287 0.85888 0.98192 1.01626 1.18516 1.05505 1.01883 0.47212 0.39381 0.38663 1.13287 0.85885 0.98354 1.01161 1.18355 0.87755 1.20098 0.46786 0.29392 0.48836 1.17446 0.81367 0.73958 0.73660 0.72133 0.94884 0.88591 0.01212 0.04736 0.26293 1.17444 0.81391 0.76408 0.36959 0.91790 0.90437 0.74087 -0.15936 -0.20956 0.17781 1.17444 0.81390 0.76264 0.38828 0.91292 0.90812 0.74273 -0.17851 -0.17154 0.18757 1.17440 0.81406 0.75471 0.55422 0.90136 0.93988 0.77099 0.06438 0.19494 0.24760 1.17440 0.81405 0.75486 0.55127 0.90159 0.93796 0.77231 0.07503 0.18147 0.24877 1.17443 0.81411 0.76036 0.51135 0.94831 0.91730 0.73512 0.14237 -0.02834 0.23018 1.17416 0.81430 0.72096 0.73627 0.93538 0.85906 0.95137 0.21345 0.15306 0.24042 1.17417 0.81431 0.72314 0.72840 0.94475 0.85090 0.94394 0.21188 0.14446 0.24267 0.51454 0.23847 0.51461 0.23920 0.50171 0.22013 0.51223 0.26818 0.50262 0.22788 0.50360 0.23224 0.50361 0.23486 0.51237 0.27013 0.51440 0.24826 0.47490 0.14751 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 S O O O C C C C C C C C H H H H H H H H H H 0.941525 -0.571548 -0.501538 -0.499075 -0.342807 0.505925 0.459447 -0.416532 -0.411717 -0.205192 -0.798422 -0.778628 0.246987 0.246191 0.278159 0.219586 0.269502 0.264161 0.261538 0.217501 0.237349 0.377589 0.00000 -1.56022311e+00 2.01368199e-01 4.19154922e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.9657 0.5118 1.0654 4.1381 -75.2755 -73.4194 -83.5587 3.2001 7.5010 1.4432 2.1424 3.9985 -6.1408 3.2001 7.5010 1.4432 -64.7190 6.0853 -7.3347 -34.4949 12.6683 25.2256 -1.9684 -2.1289 -1.4067 7.2913 -1468.6738 -1017.0752 -252.6584 34.9555 71.3353 7.7238 5.2795 -20.0311 7.8469 -452.7451 -304.8560 -223.5614 25.1616 -6.2790 -1.2952 0 -933.6677657 7.667E-9 5.348E-5 1.5927876,2.972771,-4.5655587,2.3791709,5.5767873,1.0729804 C01 [X(C8H10O3S1)] -1.5602231 0.2013682 0.4191549 @ -0.000106662 -0.000068647 0.000153701 -0.000013258 -0.000005232 0.000004692 0.000060387 0.000153764 -0.000139283 -0.000019482 -0.000079110 0.000059270 -0.000062596 -0.000008072 -0.000009938 0.000075415 0.000003340 -0.000006558 0.000097136 0.000018600 -0.000037663 0.000014589 -0.000045495 0.000034476 -0.000021277 -0.000006775 -0.000009551 0.000049985 0.000006165 -0.000007191 -0.000109534 0.000012724 -0.000062502 -0.000164790 0.000045494 0.000050084 -0.000002365 -0.000005523 -0.000008692 0.000005435 0.000016290 -0.000001508 0.000012598 -0.000019921 0.000051412 0.000030222 -0.000030328 -0.000008112 -0.000004804 -0.000007906 0.000014844 0.000028415 0.000004122 -0.000000675 0.000043595 -0.000001309 -0.000049366 0.000033356 0.000028554 0.000002052 0.000016330 0.000013410 0.000005027 0.000037304 -0.000024144 -0.000034516 176.14879999999994 AuxInfo=1/0/N:11,12,10,8,9,6,7,5,2,3,4,1/E:(1,2)(4,5)(6,7)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1/rA:22SOO1O1C3C3C3C3C3C3CCHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s5;s6;s7;s8s9;s6;s7;s8;s9;s11;s11;s11;s12;s12;s12;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000032878 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C8H10O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 176.14879999999994 0 1 AuxInfo=1/0/N:11,12,10,8,9,6,7,5,2,3,4,1/E:(1,2)(4,5)(6,7)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1/rA:22SOO1O1C3C3C3C3C3C3CCHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s5;s6;s7;s8s9;s6;s7;s8;s9;s11;s11;s11;s12;s12;s12;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16050.inp" -scrdir="/scratch/" chk=000032878-Freq.chk nprocshared=8 mem=31GB #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 000032878 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 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 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 (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| 0.000197 0.000054 0.030615 0.010426 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.686264e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 828.7986694949 148 340 148 49 49 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 22 22 22 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 0 176.14879999999994 AuxInfo=1/0/N:11,12,10,8,9,6,7,5,2,3,4,1/E:(1,2)(4,5)(6,7)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1/rA:22SOO1O1C3C3C3C3C3C3CCHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s5;s6;s7;s8s9;s6;s7;s8;s9;s11;s11;s11;s12;s12;s12;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.872542 0.000000 1.619095 2.833660 0.000000 1.616968 2.818948 2.758392 0.000000 1.909583 2.798147 2.927424 2.966805 0.000000 2.834918 3.285608 3.296765 4.217203 1.421292 0.000000 2.874802 3.787057 4.092205 3.264213 1.419916 2.525143 0.000000 4.150116 4.541887 4.656950 5.371178 2.406146 1.419015 2.864862 0.000000 4.175890 4.905807 5.231129 4.684786 2.402489 2.857841 1.421481 2.443523 0.000000 4.680628 5.218982 5.464495 5.563744 2.771830 2.465804 2.470465 1.409287 1.407982 0.000000 3.162347 3.257885 3.017442 4.762120 2.607106 1.517185 3.931987 2.532619 4.374260 3.841056 0.000000 3.262998 4.261907 4.632398 2.852010 2.619947 3.941960 1.518280 4.381620 2.525666 3.837967 5.226023 0.000000 5.000203 5.230107 5.287365 6.337112 3.402274 2.165541 3.959985 1.095158 3.436690 2.177703 2.703036 5.476506 0.000000 5.039256 5.786556 6.168580 5.282717 3.398387 3.953049 2.165868 3.436113 1.095225 2.175231 5.469320 2.686687 4.341850 0.000000 3.148372 3.648823 2.463563 4.714471 2.991189 2.177614 4.336937 3.231585 4.902916 4.471090 1.103354 5.515913 3.408423 5.981361 0.000000 4.255306 4.182315 4.061505 5.846782 3.485763 2.156847 4.678612 2.594561 4.836971 4.001455 1.101980 6.076990 2.298660 5.907472 1.793777 0.000000 2.980315 2.502352 2.962565 4.557099 2.898453 2.173682 4.257233 3.305694 4.887614 4.519600 1.103865 5.392358 3.537556 5.962950 1.772056 1.792778 0.000000 3.199396 4.562187 4.345280 2.502668 2.987629 4.341801 2.188300 4.927064 3.263662 4.502766 5.497496 1.103238 6.006778 3.445952 5.570198 6.424571 5.705324 0.000000 3.173825 3.800129 4.710831 2.527730 2.959758 4.310453 2.185081 4.913796 3.283473 4.512030 5.446426 1.103080 5.989290 3.483824 5.804237 6.342007 5.387573 1.759999 0.000000 4.355705 5.263518 5.699359 3.901840 3.491674 4.676767 2.152998 4.827398 2.570525 3.977977 6.070489 1.102459 5.896529 2.259373 6.417172 6.827156 6.304577 1.790930 1.791910 0.000000 5.775678 6.257444 6.519672 6.628400 3.866991 3.453318 3.456451 2.173517 2.171261 1.095167 4.705851 4.696866 2.507594 2.502556 5.347539 4.667923 5.425082 5.382837 5.400824 4.634518 0.000000 2.364335 1.001493 3.010384 3.005124 3.696171 4.194485 4.664914 5.497811 5.854095 6.206310 3.960760 4.957532 6.147014 6.708005 4.185926 4.876115 3.104751 5.127747 4.393741 5.983739 7.251923 0.000000 C8H10O3S 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 0 176.14879999999994 AuxInfo=1/0/N:11,12,10,8,9,6,7,5,2,3,4,1/E:(1,2)(4,5)(6,7)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1/rA:22SOO1O1C3C3C3C3C3C3CCHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s5;s6;s7;s8s9;s6;s7;s8;s9;s11;s11;s11;s12;s12;s12;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.1672626 0.7403168 0.5187828 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= 4656 NPrTT= 23286 LenC2= 4408 LenP2D= 14867. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 6.02D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 147 147 147 147 147 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -933.062625117355 -932.731516260329 0.331108857026 -932.969999150727 -0.238482890398 -932.609714351521 0.360284799206 -933.611805314647 -1.002090963126 -933.459002267742 0.152803046905 -933.640189827094 -0.181187559352 -933.665889028654 -0.025699201560 -933.667523466547 -0.001634437894 -933.667726056386 -0.000202589839 -933.667738893435 -0.000012837048 -933.667740880486 -0.000001987052 -933.667772392061 -0.000031511575 -933.667772215912 0.000000176149 -933.667772389885 -0.000000173973 -933.667772578504 -0.000000188619 -933.667772723159 -0.000000144655 -933.667772726754 -0.000000003596 -933.667772727685 -0.000000000931 -933.667772727787 -0.000000000101 -933.667772727779 0.000000000008 -933.667772727782 -0.000000000003 -933.667772728 22 9.300479492426e+02 -3.853996324653e+03 1.161481933187e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532373. IVT= 86622 IEndB= 86622 NGot= 4160749568 MDV= 4099871096 LenX= 4099871096 LenY= 4099848751 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= 11026 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 4160749196 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62452395. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 7.03D-15 1.45D-09 XBig12= 3.44D+02 8.46D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.03D-15 1.45D-09 XBig12= 2.66D+02 3.34D+00. 66 vectors produced by pass 2 Test12= 7.03D-15 1.45D-09 XBig12= 6.43D-01 1.36D-01. 66 vectors produced by pass 3 Test12= 7.03D-15 1.45D-09 XBig12= 3.52D-04 2.78D-03. 48 vectors produced by pass 4 Test12= 7.03D-15 1.45D-09 XBig12= 5.38D-08 2.63D-05. 5 vectors produced by pass 5 Test12= 7.03D-15 1.45D-09 XBig12= 3.51D-12 1.75D-07. 3 vectors produced by pass 6 Test12= 7.03D-15 1.45D-09 XBig12= 1.40D-15 8.12D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 320 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 148.855 0.094 136.558 0.716 0.524 74.263 285.060 -5.649 318.057 16.965 8.812 171.242 (Enter /mnt/data/applications/G09/g09/l716.exe) PT603.500S 2017-04-30T18:24:00.000+02:00 -88.31945 -18.80121 -18.78423 -18.78209 -9.97440 -9.95747 -9.95569 -9.93407 -9.93008 -9.92988 -9.90312 -9.89939 -7.90968 -5.92924 -5.92843 -5.92682 -1.00252 -0.91704 -0.89818 -0.81787 -0.73809 -0.72752 -0.67043 -0.63302 -0.62917 -0.55441 -0.55041 -0.48767 -0.47208 -0.45255 -0.44110 -0.41437 -0.40217 -0.39350 -0.38312 -0.38055 -0.37254 -0.36559 -0.34718 -0.33704 -0.33261 -0.32806 -0.28417 -0.27561 -0.26214 -0.25787 -0.25173 -0.24515 -0.23986 -0.12024 -0.08860 -0.06031 -0.04844 -0.00404 0.00596 0.04807 0.07267 0.09366 0.09982 0.10799 0.11930 0.12656 0.13758 0.15154 0.15850 0.16753 0.17066 0.17766 0.22476 0.22851 0.23507 0.24323 0.25537 0.28190 0.28644 0.29294 0.30342 0.32461 0.33484 0.35083 0.35361 0.36205 0.36539 0.38178 0.38322 0.38923 0.41356 0.42167 0.43376 0.43742 0.45799 0.49543 0.50993 0.52944 0.55793 0.56776 0.59148 0.59694 0.60283 0.60883 0.64521 0.65149 0.69553 0.73261 0.74909 0.76248 0.78682 0.79396 0.80433 0.82940 0.85474 0.89020 0.89670 0.92296 0.94717 0.97092 1.00209 1.03806 1.07004 1.08067 1.09209 1.12530 1.13241 1.15886 1.19591 1.23663 1.26556 1.29131 1.33573 1.42222 1.44992 1.61204 5.01953 5.06580 5.10978 7.33443 22.26582 22.52118 22.56533 22.61171 22.62958 22.65688 22.66548 22.76918 41.35739 41.41358 41.45984 191.56691 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 S O O O C C C C C C C C H H H H H H H H H H 0.941493 -0.571532 -0.501514 -0.499065 -0.342928 0.505997 0.459545 -0.416550 -0.411743 -0.205204 -0.798445 -0.778649 0.246989 0.246197 0.278159 0.219594 0.269513 0.264161 0.261541 0.217499 0.237354 0.377587 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S O O O C C C C C C C C 0.941493 -0.193945 -0.501514 -0.499065 -0.342928 0.505997 0.459545 -0.169561 -0.165546 0.032150 -0.031179 -0.035448 0.00000 1.53153116e+00 -2.23191685e-01 5.05021361e-01 1.48854827e+02 9.35053232e-02 1.36557521e+02 7.15644982e-01 5.23788608e-01 7.42628445e+01 -3.9276 -0.0024 -0.0017 0.0018 8.3869 9.2565 42.2846 77.3761 138.2323 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 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