Gaussian 09 GINC-KIMIK2034 CBGUSER 000241688 EM64L-G09RevD.01 19-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 216.2573999999999 0 1 AuxInfo=1/0/N:10,11,12,7,8,9,4,5,6,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)/CRV:7.1,8.1,9.1,10.3,11.3,12.3/rA:24S3S3S3O1O1O1CCCCCCHHHHHHHHHHHH/rB:;;s1;s2;s3;s1s2;s1s3;s2s3;s7;s8;s9;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13047.inp" -scrdir="/scratch/" chk=000241688.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000241688 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 32 32 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 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 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 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 (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 1 1 1 2 2 2 3 3 3 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 4 7 8 5 7 9 6 8 9 10 13 11 14 12 15 16 17 18 19 20 21 22 23 24 1.48 1.8307 1.8307 1.48 1.8307 1.8307 1.48 1.8307 1.8307 1.5101 1.1108 1.5101 1.1108 1.5101 1.1108 1.1041 1.098 1.1041 1.098 1.1041 1.1041 1.1041 1.1041 1.098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A44 A45 4 4 7 5 5 7 6 6 8 1 1 1 2 2 10 1 1 1 3 3 11 2 2 2 3 3 12 7 7 7 16 16 17 8 8 8 19 19 20 9 9 9 22 22 23 1 1 1 2 2 2 3 3 3 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 7 8 8 7 9 9 8 9 9 2 10 13 10 13 13 3 11 14 11 14 14 3 12 15 12 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 107.0428 107.0427 97.6436 107.0429 107.0429 97.6435 107.0428 107.0428 97.6436 109.0785 107.5876 111.6932 107.5876 111.6933 109.0319 109.0787 107.5875 111.6932 107.5877 111.6932 109.0319 109.0781 107.5877 111.6934 107.5877 111.6933 109.0319 111.2658 113.759 111.2658 106.8652 106.4109 106.8652 113.759 111.2658 111.2658 106.8653 106.8652 106.4109 111.2658 111.2658 113.759 106.4111 106.8652 106.8651 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 4 4 4 8 8 8 4 4 4 7 7 7 5 5 5 9 9 9 5 5 5 7 7 7 6 6 6 9 9 9 6 6 6 8 8 8 1 1 1 2 2 2 13 13 13 1 1 1 3 3 3 14 14 14 2 2 2 3 3 3 15 15 15 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 2 10 13 2 10 13 3 11 14 3 11 14 1 10 13 1 10 13 3 12 15 3 12 15 1 11 14 1 11 14 2 12 15 2 12 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 176.7028 60.2772 -59.3436 -72.7833 170.7911 51.1703 -176.7029 -60.2772 59.3435 72.7832 -170.7911 -51.1704 -176.702 -60.2764 59.3444 72.7839 -170.7905 -51.1696 176.7019 60.2763 -59.3447 -72.7841 170.7903 51.1693 176.7024 60.2767 -59.3441 -72.7836 170.7907 51.1699 -176.7021 -60.2765 59.3444 72.7839 -170.7905 -51.1696 -62.0627 58.6992 179.4611 -179.4615 -58.6997 62.0622 59.2378 179.9997 -59.2384 -58.6991 62.0629 -179.4609 58.7 179.4619 -62.0619 -179.9995 -59.2375 59.2387 179.4612 -62.0624 58.6994 62.0628 -179.4608 -58.6991 -59.2379 59.2385 -179.9998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 144 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 27780 LenC2= 5419 LenP2D= 16947. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 4.93D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00631 0.00633 0.00633 0.00817 0.00818 0.01050 0.02578 0.02580 0.03219 0.04738 0.04982 0.04995 0.05628 0.05629 0.05629 0.05956 0.06002 0.06004 0.06089 0.06098 0.06101 0.06879 0.06892 0.07179 0.08861 0.09959 0.09976 0.14144 0.14157 0.15455 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16017 0.16034 0.16225 0.17574 0.18260 0.18351 0.21984 0.22909 0.23506 0.23510 0.23841 0.23845 0.30276 0.31343 0.31354 0.32519 0.32519 0.32662 0.33232 0.33235 0.33235 0.33235 0.33236 0.33239 0.33899 0.33899 0.33991 0.48912 0.83662 0.83689 RFO step: Lambda=-3.03105565D-07. 1 2 3 0.00137093 0.00000110 0.00000000 0.00000188 0.00000169 0.00000169 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 3.17047 3.70787 3.70724 3.17037 3.70692 3.70730 3.17047 3.70711 3.70794 2.86863 2.08694 2.86795 2.08696 2.86860 2.08700 2.08796 2.08791 2.08780 2.08789 2.08786 2.08786 2.08797 2.08781 2.08791 1.78372 1.78421 1.66760 1.78300 1.78297 1.67105 1.78394 1.78379 1.66746 1.94229 1.91445 1.85868 1.91415 1.85974 1.97391 1.93841 1.91569 1.85931 1.91585 1.85908 1.97465 1.94226 1.91423 1.85974 1.91444 1.85858 1.97396 1.90585 1.96531 1.90613 1.89483 1.89556 1.89498 1.96579 1.90559 1.90565 1.89481 1.89483 1.89601 1.90587 1.90615 1.96531 1.89555 1.89479 1.89500 -3.08441 1.07745 -1.06437 -1.27258 2.88927 0.74746 3.08971 -1.07173 1.07209 1.27831 -2.88312 -0.73930 3.07913 -1.08254 1.05975 1.26785 -2.89383 -0.75153 -3.07929 1.08237 -1.06003 -1.26798 2.89368 0.75127 -3.08974 1.07179 -1.07199 -1.27835 2.88318 0.73941 3.08425 -1.07754 1.06428 1.27272 -2.88906 -0.74725 -1.03381 1.07235 -3.10429 3.11123 -1.06579 1.04076 1.03814 -3.13888 -1.03234 -1.06747 1.03879 3.10938 1.06774 -3.10918 -1.03860 -3.14154 -1.03528 1.03530 -3.11091 -1.04043 1.06615 1.03413 3.10461 -1.07199 -1.03773 1.03275 3.13933 -0.00014 0.00000 -0.00001 -0.00008 -0.00002 -0.00002 -0.00014 -0.00001 0.00000 0.00009 0.00001 0.00007 0.00000 0.00008 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00007 0.00000 0.00000 -0.00006 0.00001 0.00000 -0.00006 0.00007 -0.00004 -0.00001 -0.00003 -0.00001 0.00002 0.00007 -0.00003 -0.00001 -0.00003 -0.00001 0.00002 0.00007 -0.00003 -0.00001 -0.00004 -0.00001 0.00002 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00003 0.00000 0.00001 0.00002 -0.00001 -0.00003 -0.00002 0.00000 -0.00002 -0.00001 0.00000 -0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00003 0.00002 0.00000 0.00002 0.00001 0.00000 -0.00002 -0.00003 0.00000 -0.00001 -0.00002 0.00002 0.00002 0.00003 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00003 0.00002 0.00003 0.00002 0.00000 0.00001 -0.00001 0.00002 0.00001 0.00002 -0.00002 -0.00003 -0.00002 0.00001 0.00000 0.00000 -0.00005 0.00029 0.00030 0.00000 0.00026 0.00027 -0.00005 0.00030 0.00029 0.00014 -0.00005 0.00023 -0.00002 0.00014 -0.00005 0.00005 0.00004 0.00002 0.00005 0.00004 0.00004 0.00005 0.00002 0.00004 -0.00033 -0.00035 -0.00007 -0.00022 -0.00023 0.00002 -0.00036 -0.00032 -0.00008 0.00091 -0.00028 0.00000 -0.00005 -0.00009 -0.00042 0.00089 -0.00024 -0.00001 -0.00025 -0.00001 -0.00033 0.00090 -0.00006 -0.00009 -0.00028 0.00000 -0.00042 0.00028 0.00006 0.00018 -0.00013 -0.00028 -0.00012 0.00013 0.00027 0.00027 -0.00016 -0.00016 -0.00037 0.00028 0.00017 0.00007 -0.00028 -0.00013 -0.00012 0.00115 0.00082 0.00150 0.00072 0.00039 0.00107 -0.00101 -0.00090 -0.00144 -0.00060 -0.00049 -0.00103 -0.00101 -0.00081 -0.00141 -0.00075 -0.00055 -0.00115 0.00099 0.00080 0.00139 0.00073 0.00054 0.00113 0.00100 0.00089 0.00143 0.00059 0.00048 0.00102 -0.00114 -0.00082 -0.00149 -0.00070 -0.00037 -0.00104 0.00054 0.00061 0.00061 -0.00036 -0.00029 -0.00029 0.00006 0.00013 0.00014 -0.00039 -0.00032 -0.00045 0.00040 0.00046 0.00033 0.00000 0.00007 -0.00006 0.00039 0.00031 0.00031 -0.00050 -0.00058 -0.00058 -0.00004 -0.00012 -0.00011 -0.00026 -0.00015 -0.00021 -0.00020 -0.00032 -0.00031 -0.00026 -0.00020 -0.00016 0.00013 0.00010 -0.00002 0.00005 0.00012 0.00010 -0.00006 0.00002 -0.00001 0.00000 -0.00002 -0.00003 -0.00006 -0.00001 0.00002 -0.00010 -0.00004 0.00020 -0.00014 -0.00014 -0.00001 -0.00003 -0.00009 0.00022 0.00049 -0.00023 -0.00016 -0.00034 0.00000 0.00027 0.00064 -0.00025 -0.00016 -0.00024 -0.00016 0.00020 0.00049 -0.00034 -0.00001 -0.00022 -0.00015 0.00026 -0.00037 0.00006 -0.00008 0.00020 0.00005 0.00015 -0.00010 -0.00025 -0.00026 0.00025 0.00025 0.00012 -0.00037 -0.00008 0.00005 0.00005 0.00020 0.00016 0.00051 0.00076 0.00067 0.00050 0.00075 0.00066 -0.00094 -0.00099 -0.00100 -0.00088 -0.00093 -0.00093 -0.00044 -0.00064 -0.00051 -0.00027 -0.00046 -0.00034 0.00047 0.00065 0.00054 0.00030 0.00048 0.00037 0.00093 0.00099 0.00098 0.00089 0.00094 0.00094 -0.00054 -0.00079 -0.00070 -0.00055 -0.00080 -0.00071 0.00014 0.00017 0.00035 -0.00010 -0.00007 0.00011 -0.00004 -0.00001 0.00016 -0.00023 -0.00015 -0.00031 0.00025 0.00033 0.00017 0.00001 0.00009 -0.00007 0.00013 -0.00007 0.00010 -0.00012 -0.00032 -0.00015 0.00006 -0.00015 0.00003 -0.00031 0.00014 0.00010 -0.00020 -0.00006 -0.00003 -0.00031 0.00011 0.00013 0.00026 0.00005 0.00021 0.00004 0.00026 0.00005 -0.00001 0.00006 0.00001 0.00005 0.00001 0.00001 -0.00001 0.00002 0.00006 -0.00043 -0.00040 0.00013 -0.00036 -0.00037 0.00002 -0.00039 -0.00041 0.00014 0.00139 -0.00052 -0.00016 -0.00039 -0.00009 -0.00015 0.00153 -0.00050 -0.00017 -0.00049 -0.00017 -0.00013 0.00139 -0.00040 -0.00010 -0.00050 -0.00016 -0.00015 -0.00010 0.00012 0.00009 0.00007 -0.00024 0.00003 0.00003 0.00002 0.00001 0.00009 0.00009 -0.00025 -0.00009 0.00009 0.00012 -0.00023 0.00007 0.00003 0.00166 0.00159 0.00217 0.00122 0.00114 0.00173 -0.00195 -0.00189 -0.00244 -0.00147 -0.00142 -0.00196 -0.00145 -0.00145 -0.00192 -0.00101 -0.00102 -0.00148 0.00146 0.00145 0.00193 0.00103 0.00102 0.00150 0.00193 0.00188 0.00242 0.00147 0.00142 0.00197 -0.00168 -0.00161 -0.00219 -0.00124 -0.00117 -0.00175 0.00068 0.00078 0.00096 -0.00047 -0.00036 -0.00018 0.00002 0.00012 0.00030 -0.00062 -0.00047 -0.00076 0.00064 0.00079 0.00050 0.00001 0.00016 -0.00013 0.00052 0.00024 0.00042 -0.00062 -0.00091 -0.00073 0.00002 -0.00026 -0.00008 3.17016 3.70800 3.70734 3.17017 3.70686 3.70727 3.17016 3.70721 3.70807 2.86889 2.08700 2.86816 2.08699 2.86886 2.08705 2.08795 2.08797 2.08782 2.08795 2.08787 2.08787 2.08796 2.08782 2.08797 1.78329 1.78381 1.66773 1.78264 1.78260 1.67106 1.78354 1.78338 1.66760 1.94368 1.91394 1.85851 1.91376 1.85965 1.97375 1.93994 1.91519 1.85914 1.91536 1.85891 1.97452 1.94365 1.91382 1.85964 1.91394 1.85842 1.97381 1.90576 1.96543 1.90623 1.89490 1.89532 1.89501 1.96582 1.90561 1.90566 1.89490 1.89492 1.89576 1.90578 1.90624 1.96543 1.89532 1.89486 1.89503 -3.08275 1.07903 -1.06219 -1.27137 2.89041 0.74919 3.08776 -1.07362 1.06966 1.27684 -2.88454 -0.74126 3.07768 -1.08399 1.05783 1.26684 -2.89484 -0.75302 -3.07783 1.08382 -1.05810 -1.26695 2.89470 0.75278 -3.08782 1.07366 -1.06957 -1.27687 2.88461 0.74138 3.08257 -1.07915 1.06209 1.27148 -2.89024 -0.74900 -1.03314 1.07312 -3.10333 3.11077 -1.06615 1.04058 1.03816 -3.13876 -1.03203 -1.06809 1.03832 3.10862 1.06839 -3.10839 -1.03809 -3.14153 -1.03512 1.03517 -3.11040 -1.04020 1.06657 1.03351 3.10371 -1.07272 -1.03771 1.03249 3.13925 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000138 0.000030 0.007333 0.001371 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.711237e-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 1 1 1 2 2 2 3 3 3 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 4 7 8 5 7 9 6 8 9 10 13 11 14 12 15 16 17 18 19 20 21 22 23 24 1.6777 1.9621 1.9618 1.6777 1.9616 1.9618 1.6777 1.9617 1.9622 1.518 1.1044 1.5177 1.1044 1.518 1.1044 1.1049 1.1049 1.1048 1.1049 1.1048 1.1048 1.1049 1.1048 1.1049 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A44 A45 4 4 7 5 5 7 6 6 8 1 1 1 2 2 10 1 1 1 3 3 11 2 2 2 3 3 12 7 7 7 16 16 17 8 8 8 19 19 20 9 9 9 22 22 23 1 1 1 2 2 2 3 3 3 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 7 8 8 7 9 9 8 9 9 2 10 13 10 13 13 3 11 14 11 14 14 3 12 15 12 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 102.1994 102.2276 95.5466 102.1583 102.1566 95.7439 102.2122 102.2039 95.5384 111.2851 109.6902 106.4943 109.6725 106.5555 113.0965 111.0626 109.7607 106.5307 109.7704 106.5173 113.1389 111.2833 109.677 106.5554 109.6894 106.489 113.0998 109.1974 112.604 109.2133 108.5656 108.6076 108.5744 112.6313 109.182 109.1859 108.5644 108.566 108.6334 109.198 109.2141 112.604 108.6071 108.5635 108.5755 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 4 4 4 8 8 8 4 4 4 7 7 7 5 5 5 9 9 9 5 5 5 7 7 7 6 6 6 9 9 9 6 6 6 8 8 8 1 1 1 2 2 2 13 13 13 1 1 1 3 3 3 14 14 14 2 2 2 3 3 3 15 15 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 2 10 13 2 10 13 3 11 14 3 11 14 1 10 13 1 10 13 3 12 15 3 12 15 1 11 14 1 11 14 2 12 15 2 12 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 -176.7236 61.7331 -60.9837 -72.9136 165.5431 42.8263 177.0271 -61.4055 61.4264 73.2419 -165.1907 -42.3588 176.4212 -62.0252 60.719 72.6425 -165.804 -43.0598 -176.4303 62.0153 -60.7355 -72.65 165.7956 43.0449 -177.0293 61.4089 -61.4203 -73.2439 165.1943 42.3651 176.7143 -61.7385 60.9786 72.9217 -165.5312 -42.8141 -59.2332 61.441 -177.8627 178.2606 -61.0651 59.6311 59.4811 -179.8447 -59.1485 -61.1614 59.5185 178.1542 61.1772 -178.143 -59.5073 -179.9973 -59.3174 59.3183 -178.2422 -59.6125 61.0858 59.2515 177.8813 -61.4205 -59.4577 59.1721 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.2573999999999 AuxInfo=1/0/N:10,11,12,7,8,9,4,5,6,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)/CRV:7.1,8.1,9.1,10.3,11.3,12.3/rA:24S3S3S3O1O1O1CCCCCCHHHHHHHHHHHH/rB:;;s1;s2;s3;s1s2;s1s3;s2s3;s7;s8;s9;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.982249 0.000000 2.982252 2.982241 0.000000 1.480033 4.252056 4.252057 0.000000 4.252055 1.480031 4.252050 5.328019 0.000000 4.252057 4.252050 1.480032 5.328019 5.328019 0.000000 1.830695 1.830694 3.401458 2.670236 2.670236 4.670452 0.000000 1.830694 3.401456 1.830694 2.670236 4.670453 2.670236 2.755802 0.000000 3.401463 1.830695 1.830695 4.670451 2.670238 2.670237 2.755800 2.755800 0.000000 2.702296 2.702296 4.811374 3.075247 3.075240 6.145641 1.510070 4.113875 4.113873 0.000000 2.702295 4.811371 2.702296 3.075245 6.145641 3.075243 4.113874 1.510070 4.113874 5.313755 0.000000 4.811382 2.702298 2.702298 6.145643 3.075243 3.075244 4.113873 4.113874 1.510070 5.313754 5.313755 0.000000 2.467499 2.467500 3.689024 2.955355 2.955363 4.708488 1.110769 2.860620 2.860613 2.146639 4.243562 4.243552 0.000000 2.467498 3.689025 2.467499 2.955353 4.708493 2.955359 2.860619 1.110770 2.860615 4.243562 2.146640 4.243555 2.521711 0.000000 3.689022 2.467501 2.467500 4.708476 2.955368 2.955364 2.860611 2.860613 1.110769 4.243553 4.243556 2.146639 2.521698 2.521701 0.000000 2.913994 3.710087 5.437378 2.716315 4.098737 6.710306 2.169952 4.394236 4.917543 1.104076 5.419592 6.226397 2.494262 4.425122 4.903124 0.000000 2.917414 2.917418 5.050738 3.412858 3.412853 6.482052 2.195929 4.531006 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-0.02209 -0.03795 -0.08540 0.06822 0.03959 -0.07235 0.07754 0.04473 -0.01538 0.01242 -0.00402 0.00617 -0.00433 -0.00718 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 O 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 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 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|23 H 1S|2S|24 H 1S|2S 0.74110 1.22724 0.97880 1.00497 1.13068 0.71131 1.79447 1.79477 1.80689 0.20996 0.21035 0.20813 0.66430 0.66909 0.82928 0.14804 0.36864 0.61684 0.74110 1.22724 0.97880 1.00498 1.13062 0.71141 1.79462 1.79462 1.80688 0.21015 0.21015 0.20814 0.66666 0.66671 0.82918 0.25744 0.25927 0.61709 0.74110 1.22724 0.97880 1.00497 1.13069 0.71130 1.79477 1.79447 1.80689 0.21035 0.20995 0.20813 0.66911 0.66428 0.82928 0.36955 0.14712 0.61683 1.13259 0.85910 0.95637 1.06445 0.96485 1.18070 1.23618 0.31573 0.47468 0.48529 1.13259 0.85910 0.95636 1.06449 1.07190 1.07369 1.23616 0.39453 0.39584 0.48527 1.13259 0.85910 0.95637 1.06445 1.18160 0.96396 1.23617 0.47534 0.31508 0.48528 1.17429 0.81386 0.70487 0.79759 0.83053 0.90133 0.92831 0.06726 0.13344 0.33472 1.17429 0.81386 0.70488 0.79758 0.86625 0.86566 0.92829 0.10055 0.10001 0.33479 1.17429 0.81386 0.70486 0.79760 0.90104 0.83082 0.92831 0.13318 0.06754 0.33472 1.17416 0.81433 0.71859 0.69858 0.95188 0.84696 0.94099 0.23394 0.10069 0.19574 1.17416 0.81433 0.71859 0.69860 0.89899 0.89986 0.94099 0.16677 0.16786 0.19574 1.17416 0.81433 0.71859 0.69858 0.84739 0.95145 0.94099 0.10123 0.23338 0.19574 0.49831 0.14753 0.49831 0.14758 0.49831 0.14752 0.50160 0.22211 0.50867 0.25115 0.50160 0.22208 0.50867 0.25116 0.50160 0.22210 0.50160 0.22210 0.50160 0.22211 0.50160 0.22209 0.50867 0.25116 -0.0002 -0.0002 0.3310 0.3310 -108.1883 -108.1882 -92.0444 -0.0007 -0.0007 -0.0002 -5.3814 -5.3812 10.7626 -0.0007 -0.0007 -0.0002 -46.8527 -47.8834 -20.6512 46.8565 47.8722 1.2971 0.0030 -0.0011 1.3005 0.0022 -1857.3778 -1857.3806 -197.2799 -0.0048 7.5267 0.0009 7.7270 -0.0322 -0.0027 -619.1246 -314.6206 -314.6213 -7.7302 -7.5774 -0.0018 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.2573999999999 AuxInfo=1/0/N:10,11,12,7,8,9,4,5,6,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)/CRV:7.1,8.1,9.1,10.3,11.3,12.3/rA:24S3S3S3O1O1O1CCCCCCHHHHHHHHHHHH/rB:;;s1;s2;s3;s1s2;s1s3;s2s3;s7;s8;s9;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.239176 0.000000 3.234676 3.239335 0.000000 1.677742 4.603059 4.600921 0.000000 4.602363 1.677687 4.602489 5.671271 0.000000 4.600723 4.603305 1.677741 5.673752 5.671520 0.000000 1.962118 1.961620 3.641826 2.838308 2.837048 4.956451 0.000000 1.961789 3.641125 1.961716 2.838597 4.949362 2.838232 2.905619 0.000000 3.641655 1.961820 1.962155 4.956342 2.837177 2.838425 2.909810 2.905404 0.000000 2.856816 2.856083 5.102932 3.241948 3.243438 6.470699 1.518013 4.284025 4.287989 0.000000 2.857467 5.104973 2.857570 3.239916 6.464221 3.239726 4.283353 1.517656 4.283280 5.522470 0.000000 5.102803 2.856322 2.856824 6.470589 3.243543 3.242120 4.287947 4.283780 1.517998 5.526934 5.522417 0.000000 2.509974 2.510407 3.723795 3.007293 3.004523 4.723901 1.104364 2.824659 2.832892 2.199830 4.202932 4.214913 0.000000 2.510207 3.712622 2.509947 3.012123 4.704000 3.011445 2.821107 1.104370 2.820656 4.203497 2.200036 4.202905 2.322771 0.000000 3.723401 2.510605 2.509950 4.723563 3.004809 3.007306 2.832838 2.824231 1.104391 4.214979 4.202610 2.199877 2.338804 2.322077 0.000000 2.998907 3.848886 5.665635 2.769865 4.228377 6.942663 2.151328 4.487794 5.041117 1.104900 5.539479 6.379586 2.530082 4.338190 4.807004 0.000000 3.071040 3.066767 5.394180 3.642486 3.640800 6.911078 2.194178 4.744435 4.743966 1.104874 5.904738 5.901095 3.128829 4.892231 4.899908 1.794134 0.000000 3.849492 3.002223 5.668420 4.225140 2.775613 6.943977 2.151470 5.035572 4.494661 1.104818 6.372319 5.549761 2.528192 4.791271 4.348530 1.794560 1.794165 0.000000 3.069849 5.403248 3.070162 3.634867 6.913430 3.635051 4.745063 2.194192 4.745163 5.903448 1.104865 5.903687 4.893156 3.129157 4.892985 5.974074 6.091046 6.830969 0.000000 3.002446 5.666093 3.849783 2.770076 6.932387 4.225506 4.485794 2.150780 5.034278 5.539976 1.104850 6.372585 4.331976 2.529093 4.791719 5.335997 5.979246 6.423755 1.794073 0.000000 3.849758 5.666267 3.002560 4.225837 6.932611 2.769905 5.034557 2.150828 4.485879 6.372855 1.104848 5.540029 4.792330 2.529157 4.331911 6.426150 6.831151 7.132539 1.794089 1.794835 0.000000 5.665534 3.849123 2.999091 6.942579 4.228398 2.770222 5.041063 4.487564 2.151327 6.379562 5.539510 1.104906 4.806916 4.337462 2.529996 7.142865 6.829769 6.437954 5.974517 6.425907 5.336131 0.000000 5.668200 3.002283 3.849520 6.943761 2.775577 4.225436 4.494503 5.035359 2.151468 5.549637 6.372280 1.104819 4.348340 4.790788 2.528403 6.437911 5.979531 5.351708 6.831151 7.132250 6.423909 1.794560 0.000000 5.394174 3.067188 3.070843 6.911083 3.641117 3.642368 4.744069 4.744167 2.194165 5.901257 5.904618 1.104873 4.899962 4.891657 3.128870 6.829907 6.079886 5.979871 6.091231 6.830905 5.979107 1.794115 1.794179 0.000000 0.6568976 0.6565271 0.3501155 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= 163 163 163 163 163 MxSgAt= 24 MxSgA2= 24. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 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= 5886 NPrTT= 27780 LenC2= 5356 LenP2D= 16506. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 6.08D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 163 163 163 163 163 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1653.76550199774 -1651.61564818734 2.149853810396 -1653.59063964086 -1.974991453515 -1654.48048477819 -0.889845137335 -1654.52575504839 -0.045270270200 -1654.52769433232 -0.001939283924 -1654.53118289864 -0.003488566325 -1654.53120322443 -0.000020325787 -1654.53120446653 -0.000001242099 -1654.53131396790 -0.000109501376 -1654.53131376082 0.000000207085 -1654.53131396138 -0.000000200563 -1654.53131419883 -0.000000237446 -1654.53131420130 -0.000000002470 -1654.53131420150 -0.000000000201 -1654.53131420155 -0.000000000056 -1654.53131420158 -0.000000000025 -1654.53131420 17 1.651731811276e+03 -6.317075345620e+03 1.808886442216e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288912. IVT= 105286 IEndB= 105286 NGot= 939524096 MDV= 838648505 LenX= 838648505 LenY= 838619840 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.26798614e-05 -6.36238858e-05 1.30223515e-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 16 16 16 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.107754811 0.029315750 0.101009853 0.079124736 0.078508157 0.101074606 0.028535793 -0.107961342 0.101010101 0.154096451 -0.041896114 -0.071462745 -0.113224459 -0.112420415 -0.071476425 -0.040781181 0.154393418 -0.071467944 0.006450912 -0.024542080 -0.033261084 0.018070328 0.017966723 -0.033280470 -0.024511981 0.006623445 -0.033261782 0.004913903 -0.018524451 -0.003260794 0.013535636 0.013440611 -0.003239701 -0.018490825 0.005047255 -0.003259744 -0.001191121 0.004464462 0.002859151 -0.003226301 -0.003201986 0.002908451 0.004452821 -0.001218216 0.002865999 0.000765674 0.002933493 -0.000977437 -0.000350037 0.001311893 0.006058459 -0.002098857 0.002154803 -0.000996894 -0.000957752 -0.000952490 0.006045266 -0.000827485 -0.002908432 -0.000984525 -0.002918028 -0.000806186 -0.000985303 0.002942613 0.000745283 -0.000977411 0.002135861 -0.002114122 -0.000996214 0.001308111 -0.000359459 0.006056587 0.154393418 0.048077283 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1654.64696302286 -1654.64695075325 0.000012269618 -1654.64694264147 0.000008111776 -1654.64700517926 -0.000062537785 -1654.64700598331 -0.000000804051 -1654.64700608805 -0.000000104741 -1654.64700609064 -0.000000002591 -1654.64700609091 -0.000000000270 -1654.64700609110 -0.000000000196 -1654.64700609112 -0.000000000014 -1654.64700609112 0.000000000001 -1654.64700609 11 1.649276376249e+03 -6.171672132220e+03 1.738317790612e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288912. IVT= 105286 IEndB= 105286 NGot= 939524096 MDV= 838648505 LenX= 838648505 LenY= 838619840 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 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 -88.219067 -88.219003 -88.219001 -18.759939 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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 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 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|23 H 1S|2S|24 H 1S|2S 0.74121 1.22708 0.98116 1.00397 1.12857 0.81197 1.79232 1.79373 1.80351 0.21072 0.21118 0.20932 0.63047 0.64176 0.77090 0.29092 0.44431 0.63205 0.74121 1.22708 0.98116 1.00397 1.12871 0.81180 1.79301 1.79303 1.80350 0.21096 0.21096 0.20930 0.63601 0.63609 0.77106 0.36779 0.36913 0.63009 0.74121 1.22708 0.98116 1.00397 1.12857 0.81199 1.79373 1.79231 1.80350 0.21118 0.21072 0.20932 0.64182 0.63043 0.77089 0.44494 0.29028 0.63201 1.13290 0.85897 0.97731 1.03640 0.91339 1.18203 1.14221 0.36613 0.51311 0.46886 1.13290 0.85897 0.97729 1.03646 1.04912 1.05130 1.13725 0.44038 0.44157 0.46606 1.13290 0.85897 0.97731 1.03640 1.18321 0.91226 1.14216 0.51375 0.36551 0.46884 1.17463 0.81383 0.72099 0.80409 0.74040 0.88103 0.89316 0.09574 0.13871 0.27907 1.17463 0.81383 0.72088 0.80368 0.81186 0.81067 0.89229 0.11770 0.11738 0.27806 1.17463 0.81383 0.72100 0.80407 0.88047 0.74092 0.89310 0.13852 0.09596 0.27902 1.17419 0.81434 0.72190 0.70598 0.94910 0.83674 0.94387 0.21767 0.09256 0.19600 1.17419 0.81434 0.72193 0.70599 0.89242 0.89338 0.94404 0.15429 0.15537 0.19637 1.17419 0.81434 0.72190 0.70600 0.83722 0.94863 0.94387 0.09309 0.21713 0.19601 0.50329 0.17039 0.50340 0.17119 0.50329 0.17046 0.49947 0.22554 0.50615 0.25966 0.49955 0.22556 0.50614 0.25962 0.49948 0.22559 0.49948 0.22558 0.49947 0.22556 0.49955 0.22556 0.50615 0.25966 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 S S S O O O C C C C C C H H H H H H H H H H H H 0.674856 0.675139 0.674890 -0.591300 -0.591299 -0.591301 -0.541659 -0.540985 -0.541513 -0.652353 -0.652319 -0.652374 0.326318 0.325410 0.326255 0.274988 0.234188 0.274889 0.234233 0.274937 0.274948 0.274975 0.274889 0.234190 0.00000 -3.73736884e-03 -3.50963898e-03 5.91100414e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0095 -0.0089 1.5024 1.5025 -109.3532 -109.3551 -92.5065 0.0025 -0.1227 -0.1228 -5.6149 -5.6168 11.2318 0.0025 -0.1227 -0.1228 -50.8106 -51.9242 -34.2855 50.6377 51.7416 -0.1551 0.1263 0.1245 -0.1574 0.2831 -2066.0386 -2066.2359 -236.7727 0.4812 9.5328 0.4794 9.8045 -1.1661 -1.1511 -688.4136 -351.2124 -351.2348 -12.6785 -12.4307 0.0074 0 -1654.6470061 2.026E-9 6.69E-5 -4.1745593,-4.1759774,8.3505367,0.0018477,-0.0912208,-0.0912707 C01 [X(C6H12O3S3)] -0.0037374 -0.0035096 0.5911004 @ 0.000213832 -0.000048570 -0.000097832 -0.000091486 -0.000097158 -0.000076014 -0.000050477 0.000212012 -0.000099186 -0.000125184 0.000033947 0.000053962 0.000054392 0.000052004 0.000025005 0.000030424 -0.000125690 0.000055047 -0.000075806 0.000176978 0.000014461 -0.000124093 -0.000122694 0.000023191 0.000175449 -0.000071430 0.000014140 0.000027271 -0.000084397 0.000050899 0.000057507 0.000058614 0.000055255 -0.000084605 0.000024278 0.000051085 0.000008540 -0.000014510 -0.000013056 0.000009946 0.000010606 -0.000008738 -0.000015230 0.000007367 -0.000012207 -0.000009480 0.000008330 -0.000009921 -0.000001221 0.000000694 0.000009426 0.000009437 -0.000002283 -0.000009727 -0.000007622 -0.000005500 0.000009871 -0.000007676 0.000005681 -0.000013744 0.000002067 -0.000006288 -0.000013425 0.000006339 -0.000012918 -0.000009141 -0.000002673 0.000005311 -0.000009213 0.000000349 -0.000004386 0.000009859 216.2573999999999 AuxInfo=1/0/N:10,11,12,7,8,9,4,5,6,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)/CRV:7.1,8.1,9.1,10.3,11.3,12.3/rA:24S3S3S3O1O1O1CCCCCCHHHHHHHHHHHH/rB:;;s1;s2;s3;s1s2;s1s3;s2s3;s7;s8;s9;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000241688 EM64L-G09RevD.01 19-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C6H12O3S3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 216.2573999999999 0 1 AuxInfo=1/0/N:10,11,12,7,8,9,4,5,6,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)/CRV:7.1,8.1,9.1,10.3,11.3,12.3/rA:24S3S3S3O1O1O1CCCCCCHHHHHHHHHHHH/rB:;;s1;s2;s3;s1s2;s1s3;s2s3;s7;s8;s9;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22933.inp" -scrdir="/scratch/" chk=000241688-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000241688 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 32 32 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 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 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 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 (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| 0.000384 0.000090 0.042953 0.011571 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.751109e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1129.4310117007 168 372 168 60 60 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.2573999999999 AuxInfo=1/0/N:10,11,12,7,8,9,4,5,6,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)/CRV:7.1,8.1,9.1,10.3,11.3,12.3/rA:24S3S3S3O1O1O1CCCCCCHHHHHHHHHHHH/rB:;;s1;s2;s3;s1s2;s1s3;s2s3;s7;s8;s9;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.239176 0.000000 3.234676 3.239336 0.000000 1.677742 4.603059 4.600921 0.000000 4.602363 1.677687 4.602489 5.671271 0.000000 4.600722 4.603304 1.677740 5.673751 5.671520 0.000000 1.962118 1.961620 3.641826 2.838309 2.837048 4.956450 0.000000 1.961788 3.641125 1.961717 2.838597 4.949363 2.838231 2.905619 0.000000 3.641654 1.961821 1.962155 4.956341 2.837177 2.838424 2.909809 2.905404 0.000000 2.856816 2.856084 5.102933 3.241948 3.243439 6.470699 1.518014 4.284025 4.287989 0.000000 2.857466 5.104973 2.857569 3.239915 6.464221 3.239726 4.283353 1.517656 4.283279 5.522470 0.000000 5.102803 2.856322 2.856823 6.470589 3.243542 3.242119 4.287946 4.283780 1.517998 5.526934 5.522416 0.000000 2.509975 2.510408 3.723796 3.007292 3.004524 4.723901 1.104364 2.824660 2.832892 2.199830 4.202932 4.214914 0.000000 2.510206 3.712621 2.509947 3.012123 4.704000 3.011445 2.821107 1.104369 2.820655 4.203496 2.200036 4.202905 2.322771 0.000000 3.723402 2.510605 2.509950 4.723562 3.004809 3.007306 2.832838 2.824231 1.104390 4.214979 4.202610 2.199877 2.338804 2.322077 0.000000 2.998907 3.848886 5.665634 2.769865 4.228377 6.942662 2.151328 4.487794 5.041116 1.104900 5.539478 6.379585 2.530082 4.338190 4.807003 0.000000 3.071041 3.066768 5.394180 3.642486 3.640800 6.911078 2.194179 4.744435 4.743966 1.104874 5.904738 5.901094 3.128829 4.892231 4.899908 1.794134 0.000000 3.849492 3.002223 5.668420 4.225140 2.775613 6.943976 2.151470 5.035572 4.494661 1.104818 6.372318 5.549761 2.528192 4.791270 4.348529 1.794560 1.794166 0.000000 3.069848 5.403248 3.070162 3.634866 6.913430 3.635050 4.745063 2.194192 4.745163 5.903447 1.104865 5.903686 4.893156 3.129156 4.892985 5.974074 6.091046 6.830968 0.000000 3.002446 5.666093 3.849783 2.770076 6.932387 4.225505 4.485794 2.150780 5.034277 5.539976 1.104850 6.372585 4.331976 2.529093 4.791719 5.335997 5.979247 6.423755 1.794073 0.000000 3.849757 5.666267 3.002559 4.225836 6.932611 2.769905 5.034557 2.150827 4.485878 6.372855 1.104848 5.540028 4.792330 2.529157 4.331911 6.426149 6.831150 7.132539 1.794088 1.794835 0.000000 5.665534 3.849123 2.999090 6.942578 4.228398 2.770221 5.041063 4.487564 2.151327 6.379562 5.539510 1.104906 4.806916 4.337462 2.529996 7.142865 6.829769 6.437954 5.974517 6.425907 5.336131 0.000000 5.668200 3.002282 3.849520 6.943761 2.775576 4.225436 4.494503 5.035359 2.151468 5.549637 6.372280 1.104819 4.348340 4.790788 2.528403 6.437911 5.979531 5.351708 6.831151 7.132250 6.423909 1.794561 0.000000 5.394173 3.067188 3.070843 6.911082 3.641116 3.642368 4.744068 4.744167 2.194165 5.901257 5.904617 1.104873 4.899962 4.891657 3.128870 6.829906 6.079885 5.979871 6.091230 6.830905 5.979106 1.794115 1.794179 0.000000 C6H12O3S3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.2573999999999 AuxInfo=1/0/N:10,11,12,7,8,9,4,5,6,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)/CRV:7.1,8.1,9.1,10.3,11.3,12.3/rA:24S3S3S3O1O1O1CCCCCCHHHHHHHHHHHH/rB:;;s1;s2;s3;s1s2;s1s3;s2s3;s7;s8;s9;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.6568976 0.6565272 0.3501155 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= 5886 NPrTT= 27780 LenC2= 5356 LenP2D= 16506. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 6.08D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 163 163 163 163 163 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1653.71866158714 -1653.38250649272 0.336155094416 -1653.54254952713 -0.160043034404 -1651.08237556117 2.460173965956 -1654.58979859811 -3.507423036941 -1654.64557065051 -0.055772052398 -1654.64293043280 0.002640217713 -1654.64581138075 -0.002880947957 -1654.64704868964 -0.001237308881 -1654.64713015215 -0.000081462511 -1654.64713254740 -0.000002395258 -1654.64700576855 0.000126778855 -1654.64700548352 0.000000285027 -1654.64700570693 -0.000000223409 -1654.64700584579 -0.000000138857 -1654.64700597060 -0.000000124807 -1654.64700597079 -0.000000000191 -1654.64700597089 -0.000000000107 -1654.64700597094 -0.000000000043 -1654.64700597093 0.000000000010 -1654.64700597 20 1.649276458378e+03 -6.171672074832e+03 1.738317598783e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289188. IVT= 105562 IEndB= 105562 NGot= 939524096 MDV= 838648229 LenX= 838648229 LenY= 838619564 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103190857. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 8.64D-15 1.33D-09 XBig12= 5.30D+02 9.43D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 8.64D-15 1.33D-09 XBig12= 4.93D+02 5.19D+00. 72 vectors produced by pass 2 Test12= 8.64D-15 1.33D-09 XBig12= 3.04D+00 2.05D-01. 72 vectors produced by pass 3 Test12= 8.64D-15 1.33D-09 XBig12= 1.32D-03 4.32D-03. 55 vectors produced by pass 4 Test12= 8.64D-15 1.33D-09 XBig12= 2.44D-07 6.08D-05. 9 vectors produced by pass 5 Test12= 8.64D-15 1.33D-09 XBig12= 2.27D-11 4.82D-07. 3 vectors produced by pass 6 Test12= 8.64D-15 1.33D-09 XBig12= 5.40D-15 8.59D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 355 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 176.285 0.008 176.285 0.003 0.060 86.453 428.541 0.065 428.920 0.038 0.694 179.441 (Enter /mnt/data/applications/G09/g09/l716.exe) PT981.700S 2018-01-19T09:04:01.000+01:00 -88.21907 -88.21901 -88.21900 -18.75994 -18.75993 -18.75990 -9.99160 -9.99160 -9.99159 -9.92476 -9.92475 -9.92467 -7.81571 -7.81566 -7.81562 -5.83622 -5.83616 -5.83615 -5.83450 -5.83442 -5.83442 -5.82854 -5.82848 -5.82848 -0.91413 -0.90457 -0.90452 -0.78207 -0.75143 -0.75139 -0.66992 -0.66430 -0.66422 -0.56960 -0.56943 -0.55996 -0.46617 -0.46615 -0.46414 -0.42684 -0.42531 -0.40708 -0.40689 -0.38797 -0.38794 -0.37492 -0.36149 -0.36148 -0.35146 -0.35141 -0.34669 -0.34100 -0.34093 -0.33355 -0.24407 -0.24404 -0.22524 -0.22029 -0.20689 -0.20683 -0.09573 -0.08259 -0.08249 -0.05397 -0.05377 -0.04992 -0.04472 -0.00479 -0.00467 0.04592 0.07131 0.09250 0.09264 0.12374 0.12427 0.12934 0.14962 0.14976 0.15565 0.16037 0.16055 0.16681 0.16735 0.17330 0.22030 0.24018 0.24880 0.24887 0.25274 0.25308 0.26613 0.28377 0.28390 0.32125 0.32539 0.32554 0.36086 0.36120 0.38826 0.40051 0.44086 0.47752 0.48238 0.48241 0.49061 0.49076 0.56026 0.56112 0.60543 0.65645 0.65981 0.66041 0.68356 0.68383 0.70241 0.72136 0.73037 0.73069 0.78612 0.82189 0.82238 0.84489 0.84546 0.85609 0.91069 0.91097 0.91784 0.98124 1.03186 1.03268 1.07082 1.07121 1.07319 1.08379 1.11656 1.11679 1.15104 1.15240 1.18969 1.22138 1.22195 1.38036 1.38078 1.44071 5.02070 5.05450 5.05473 5.06224 5.12682 5.12696 5.14912 5.17555 5.17600 7.23467 7.46328 7.46377 22.43463 22.49711 22.49741 22.60383 22.60669 22.60688 41.39251 41.39267 41.40022 191.45685 191.70854 191.70908 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 S S S O O O C C C C C C H H H H H H H H H H H H 0.674682 0.674970 0.674833 -0.591272 -0.591282 -0.591294 -0.541491 -0.540796 -0.541307 -0.652399 -0.652392 -0.652358 0.326274 0.325371 0.326188 0.275009 0.234198 0.274906 0.234245 0.274939 0.274946 0.274963 0.274881 0.234185 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S S S O O O C C C C C C 0.674682 0.674970 0.674833 -0.591272 -0.591282 -0.591294 -0.215217 -0.215425 -0.215119 0.131715 0.131738 0.131671 0.00000 2.96769420e-05 3.96792162e-03 -5.91042706e-01 1.76285416e+02 7.88908889e-03 1.76285233e+02 2.93021612e-03 5.97152446e-02 8.64526106e+01 -10.1257 -2.4220 0.0015 0.0018 0.0030 14.8911 56.3734 56.7673 91.4303 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 56.2141 56.7417 91.4204 153.4649 155.0258 156.2090 171.2496 180.3327 180.9406 209.2791 212.5533 236.2772 241.2545 242.3626 259.6563 260.2014 261.2251 350.8410 375.7734 376.8937 389.1356 480.8949 512.7278 513.5161 577.8258 578.8767 621.4489 784.7930 785.0760 794.3258 966.0666 967.1585 983.7106 1003.0915 1028.5173 1029.0353 1070.2402 1071.1588 1080.7585 1105.4380 1134.4244 1135.8690 1227.3635 1228.4841 1264.4127 1385.8803 1387.6773 1389.2776 1458.3356 1459.3031 1459.7795 1464.7964 1465.1607 1465.7007 2986.5766 2987.0406 2987.1793 3055.3849 3057.1349 3058.9360 3090.3192 3090.6221 3091.1815 3091.8162 3092.4026 3092.8057 4.8704 4.8264 5.8734 4.4832 5.0447 4.7051 2.8628 8.7793 8.8112 1.7809 1.9106 1.2532 2.0225 1.9883 2.8740 13.2665 2.6869 4.7611 4.3923 4.3592 4.7611 5.2192 4.7165 4.7128 5.1779 5.1689 4.4550 16.3853 16.4427 19.0386 1.2331 1.2425 1.3479 1.2006 1.3751 1.3797 3.6429 3.6228 1.2815 4.0889 1.2755 1.2711 1.2736 1.2714 1.2530 1.1751 1.1748 1.1769 1.0426 1.0425 1.0422 1.0509 1.0507 1.0501 1.0350 1.0350 1.0350 1.0882 1.0877 1.0877 1.0994 1.0993 1.0994 1.0998 1.1000 1.1000 0.0091 0.0092 0.0289 0.0622 0.0714 0.0676 0.0495 0.1682 0.1700 0.0460 0.0509 0.0412 0.0694 0.0688 0.1142 0.5292 0.1080 0.3453 0.3654 0.3648 0.4248 0.7111 0.7305 0.7322 1.0186 1.0205 1.0137 5.9459 5.9710 7.0775 0.6781 0.6848 0.7685 0.7118 0.8570 0.8608 2.4584 2.4491 0.8819 2.9439 0.9671 0.9663 1.1304 1.1305 1.1802 1.3298 1.3329 1.3384 1.3064 1.3080 1.3085 1.3285 1.3289 1.3292 5.4393 5.4408 5.4412 5.9851 5.9897 5.9963 6.1858 6.1870 6.1893 6.1944 6.1976 6.1991 0.3163 0.1015 22.9767 11.3515 14.0323 13.5075 0.0258 2.7024 2.9422 9.8809 9.6911 0.1074 0.0225 0.2844 16.5823 0.4663 15.8104 0.0058 2.6231 2.4904 1.2874 0.0084 25.0238 25.1452 5.0142 4.9647 12.3094 59.6199 59.6500 0.0650 5.8850 5.9679 17.7491 0.0273 3.8428 3.9637 3.2701 3.1987 0.0940 1.1010 35.0248 35.4697 4.6384 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