Gaussian 09 GINC-KIMIK2026 CBGUSER 000225272 EM64L-G09RevD.01 10-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 288.2783999999998 0 1 AuxInfo=1/0/N:18,20,21,14,16,15,17,22,19,13,8,10,9,11,12,7,4,5,6,3,2,1/E:(2,3)(4,5,6,7)(11,12,13,14)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.3/rA:40S3O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s3;s1;s6;s4;s5;s4;s5;s6;s7;s8;s9;s10;s11;s7;s12;s14s16;s15s17;s13s19;s3;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16047.inp" -scrdir="/scratch/" chk=000225272.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 000225272 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 32 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 18 19 19 20 21 22 2 3 6 4 5 23 8 10 9 11 7 12 13 18 14 24 15 25 16 26 17 27 19 28 22 29 20 30 21 31 20 32 21 33 34 35 36 22 37 38 39 40 1.4874 1.8658 1.7851 1.5016 1.4967 1.1206 1.4068 1.4032 1.4075 1.4042 1.3989 1.3962 1.4089 1.4928 1.396 1.0884 1.396 1.0896 1.3988 1.0888 1.3977 1.0897 1.396 1.0954 1.3949 1.0879 1.3988 1.0889 1.3989 1.0892 1.3971 1.0891 1.3976 1.0892 1.0988 1.1037 1.0992 1.4007 1.0875 1.0876 1.0879 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 2 2 3 1 1 1 4 4 5 3 3 8 3 3 9 1 1 7 6 6 13 4 4 14 5 5 15 4 4 16 5 5 17 6 6 19 7 7 22 8 8 20 9 9 21 10 10 20 11 11 21 7 7 7 34 34 35 12 12 22 14 14 16 15 15 17 13 13 19 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 3 6 6 4 5 23 5 23 23 8 10 10 9 11 11 7 12 12 13 18 18 14 24 24 15 25 25 16 26 26 17 27 27 19 28 28 22 29 29 20 30 30 21 31 31 20 32 32 21 33 33 34 35 36 35 36 36 22 37 37 16 38 38 17 39 39 19 40 40 105.9055 106.017 98.2256 109.3014 107.3548 107.5434 114.0042 108.408 110.0397 118.2421 122.5802 119.1759 119.0489 121.8853 119.0652 120.0928 118.6579 121.1415 118.5022 122.073 119.4243 120.3952 120.0163 119.5885 120.372 120.0559 119.571 120.1493 121.0939 118.7502 120.3163 120.2554 119.4208 119.9967 119.863 120.1307 120.4372 119.7577 119.8044 120.2101 119.8299 119.9597 120.2565 119.7798 119.9636 120.4555 119.6023 119.9415 120.3451 119.6865 119.9673 112.5004 111.0995 112.5496 106.4976 106.4073 107.4167 119.4776 120.2744 120.2461 119.613 120.1635 120.2229 119.6434 120.1461 120.2091 120.4165 119.8137 119.7686 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 2 2 2 6 6 6 2 2 3 3 1 1 5 5 23 23 1 1 4 4 23 23 3 3 10 10 3 3 8 8 3 3 11 11 3 3 9 9 1 1 12 12 1 1 7 7 6 6 18 18 6 6 6 13 13 13 4 4 24 24 5 5 25 25 4 4 26 26 5 5 27 27 6 6 28 28 7 7 29 29 8 8 30 30 9 9 31 31 10 10 32 32 11 11 33 33 12 12 37 37 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 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 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 3 3 3 3 3 3 6 6 6 6 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 7 7 7 7 12 12 12 12 13 13 13 13 18 18 18 18 18 18 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 22 22 22 22 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 22 22 22 22 4 5 23 4 5 23 7 12 7 12 8 10 8 10 8 10 9 11 9 11 9 11 14 24 14 24 16 26 16 26 15 25 15 25 17 27 17 27 13 18 13 18 19 28 19 28 22 29 22 29 34 35 36 34 35 36 20 30 20 30 21 31 21 31 20 32 20 32 21 33 21 33 22 37 22 37 19 40 19 40 16 38 16 38 17 39 17 39 14 38 14 38 15 39 15 39 13 40 13 40 -58.144 177.7284 59.348 -167.4785 68.3939 -49.9865 149.3218 -26.947 -101.4349 82.2963 144.5099 -35.9804 -95.3621 84.1476 27.5633 -152.927 -98.4642 81.2433 140.3206 -39.972 18.2891 -162.0034 179.6673 -0.3259 0.1405 -179.8527 -179.8556 1.0965 -0.3503 -179.3982 179.3286 -0.2981 -0.3872 179.986 -179.3627 1.6417 0.3447 -178.6508 -178.1602 2.0978 -1.9857 178.2723 178.0104 -0.8608 1.7822 -177.089 0.9529 -179.3766 -179.2981 0.3723 -165.7172 74.9887 -45.5158 14.5431 -104.751 134.7446 0.0528 179.8818 -179.954 -0.125 0.1011 179.9655 179.7297 -0.406 0.3704 -179.3119 179.4403 -0.2419 -0.0163 -179.6354 178.9877 -0.6315 -0.5082 179.9814 178.3599 -1.1504 0.2768 179.8761 -179.3935 0.2058 -0.037 179.6819 -179.8658 -0.1469 0.2311 179.7908 -179.633 -0.0733 -0.1744 -179.8931 179.5068 -0.2119 -0.2737 -179.8332 179.3444 -0.2151 -0.5065 179.894 179.0039 -0.5955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 221 240 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 40 40 40 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= 14878 NPrTT= 75206 LenC2= 13382 LenP2D= 42485. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 6.51D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 221 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00111 0.00134 0.00629 0.01110 0.01340 0.01635 0.01676 0.01796 0.01879 0.02034 0.02037 0.02051 0.02078 0.02085 0.02090 0.02096 0.02107 0.02111 0.02112 0.02114 0.02117 0.02118 0.02119 0.02122 0.02125 0.02127 0.02133 0.02133 0.02156 0.02214 0.02353 0.02724 0.03307 0.05848 0.07200 0.07277 0.08300 0.08442 0.09667 0.14777 0.15499 0.15893 0.15918 0.15986 0.15997 0.15998 0.15999 0.16000 0.16000 0.16002 0.16005 0.16007 0.16020 0.16028 0.16047 0.16104 0.16291 0.19430 0.20204 0.21745 0.22000 0.22001 0.22019 0.22041 0.22129 0.22513 0.23607 0.23826 0.24869 0.25037 0.26114 0.26828 0.28742 0.31571 0.32837 0.33093 0.33476 0.33776 0.33933 0.34181 0.34467 0.34816 0.34868 0.34902 0.34913 0.34935 0.34974 0.34999 0.35027 0.35059 0.35080 0.35103 0.35532 0.36033 0.38392 0.41426 0.41476 0.41699 0.41760 0.42383 0.42657 0.44896 0.45086 0.45264 0.45409 0.45746 0.45882 0.45968 0.46072 0.46186 0.46352 0.46780 0.48403 0.56070 RFO step: Lambda=-4.23177817D-08. 1 2 3 0.00112775 0.00000105 0.00000000 0.00000094 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 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 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 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 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 3.15656 4.06121 3.58938 2.83501 2.82594 2.08401 2.68344 2.68952 2.69590 2.69199 2.67832 2.65769 2.68492 2.86878 2.66794 2.07098 2.66342 2.07117 2.66503 2.07174 2.66727 2.06571 2.66779 2.07524 2.67095 2.07236 2.67068 2.07018 2.67376 2.07025 2.67379 2.07072 2.67376 2.07094 2.08450 2.08956 2.08949 2.67432 2.06995 2.07044 2.07040 2.07102 1.73538 1.79643 1.74230 1.78855 1.95641 1.64503 2.11743 1.94387 1.94752 2.07174 2.14473 2.06618 2.06389 2.15969 2.05926 2.11601 2.01277 2.15220 2.03060 2.14514 2.10743 2.11097 2.08044 2.09178 2.11497 2.08048 2.08774 2.10663 2.09311 2.08236 2.10800 2.09366 2.08092 2.07793 2.06188 2.14287 2.12096 2.07132 2.09090 2.09607 2.09071 2.09632 2.09727 2.08880 2.09711 2.09969 2.08968 2.09373 2.10345 2.08665 2.09303 1.93279 1.94330 1.94868 1.87888 1.88389 1.87329 2.08384 2.09702 2.10222 2.08627 2.09889 2.09786 2.08315 2.10038 2.09954 2.10031 2.08846 2.09427 -1.23775 2.74794 0.73452 -3.07047 0.91523 -1.09819 2.85968 -0.21288 -1.64076 1.56987 1.99696 -1.10881 -2.08984 1.08757 0.25719 -2.84858 -1.44584 1.72459 2.71977 -0.39298 0.37421 -2.73855 3.14068 -0.00301 -0.03510 3.10439 3.13299 0.04170 0.02711 -3.06418 -3.13599 0.00408 -0.02156 3.11852 3.13395 0.02990 0.02112 -3.08293 -3.09224 0.04294 -0.02533 3.10985 3.10703 -0.00126 0.03607 -3.07222 -0.00219 3.13534 -3.13751 0.00001 -2.89805 1.29525 -0.79826 0.23686 -1.85303 2.33665 0.01659 -3.13920 -3.12289 0.00451 0.00506 -3.14118 -3.13501 0.00194 -0.00066 -3.12903 3.09094 -0.03743 -0.00431 -3.13370 3.10001 -0.02938 -0.01849 3.13866 3.08817 -0.03786 0.01827 -3.14155 -3.11921 0.00415 0.01057 3.13239 -3.11678 0.00504 0.01230 3.13791 -3.12463 0.00098 -0.01846 -3.14029 3.10988 -0.01195 -0.01269 -3.13831 3.11665 -0.00896 -0.00764 -3.13094 3.11834 -0.00496 0.00008 -0.00005 0.00001 0.00000 0.00004 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00003 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00003 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00001 0.00003 0.00095 0.00111 0.00107 0.00085 0.00101 0.00097 -0.00048 -0.00041 -0.00027 -0.00020 0.00018 0.00022 0.00018 0.00022 -0.00035 -0.00030 -0.00047 -0.00033 -0.00039 -0.00025 0.00006 0.00020 0.00008 0.00007 0.00003 0.00002 -0.00004 -0.00004 0.00000 0.00001 0.00015 0.00009 0.00001 -0.00004 -0.00014 -0.00014 0.00001 0.00000 0.00005 -0.00009 -0.00002 -0.00016 0.00000 0.00004 0.00006 0.00011 -0.00001 0.00002 0.00013 0.00015 -0.00280 -0.00286 -0.00283 -0.00294 -0.00300 -0.00297 -0.00003 -0.00004 -0.00002 -0.00004 -0.00002 -0.00003 0.00003 0.00003 -0.00003 -0.00001 -0.00004 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00008 -0.00006 -0.00013 -0.00011 -0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00003 0.00003 0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 0.00005 0.00002 0.00004 0.00001 3.15676 4.06061 3.58923 2.83506 2.82613 2.08402 2.68341 2.68953 2.69591 2.69195 2.67838 2.65765 2.68489 2.86884 2.66795 2.07098 2.66343 2.07116 2.66502 2.07174 2.66729 2.06570 2.66781 2.07523 2.67096 2.07236 2.67067 2.07018 2.67377 2.07025 2.67379 2.07072 2.67374 2.07094 2.08447 2.08955 2.08950 2.67431 2.06995 2.07044 2.07040 2.07101 1.73560 1.79651 1.74215 1.78852 1.95652 1.64551 2.11727 1.94386 1.94732 2.07183 2.14463 2.06618 2.06385 2.15972 2.05927 2.11599 2.01287 2.15212 2.03064 2.14506 2.10747 2.11097 2.08044 2.09177 2.11496 2.08049 2.08773 2.10663 2.09311 2.08236 2.10800 2.09368 2.08090 2.07798 2.06193 2.14276 2.12098 2.07130 2.09090 2.09606 2.09072 2.09632 2.09727 2.08879 2.09712 2.09969 2.08968 2.09373 2.10345 2.08664 2.09304 1.93274 1.94334 1.94855 1.87894 1.88395 1.87332 2.08385 2.09699 2.10224 2.08627 2.09889 2.09785 2.08316 2.10038 2.09954 2.10026 2.08847 2.09430 -1.23681 2.74905 0.73559 -3.06962 0.91623 -1.09723 2.85920 -0.21329 -1.64103 1.56967 1.99714 -1.10859 -2.08966 1.08780 0.25684 -2.84888 -1.44631 1.72427 2.71938 -0.39323 0.37426 -2.73835 3.14076 -0.00294 -0.03508 3.10441 3.13295 0.04166 0.02711 -3.06417 -3.13585 0.00417 -0.02154 3.11848 3.13381 0.02976 0.02112 -3.08293 -3.09220 0.04285 -0.02535 3.10969 3.10702 -0.00122 0.03613 -3.07211 -0.00219 3.13536 -3.13739 0.00016 -2.90084 1.29239 -0.80109 0.23392 -1.85603 2.33368 0.01656 -3.13924 -3.12291 0.00447 0.00503 -3.14121 -3.13498 0.00196 -0.00069 -3.12903 3.09090 -0.03745 -0.00433 -3.13370 3.10000 -0.02937 -0.01857 3.13860 3.08805 -0.03796 0.01826 -3.14153 -3.11924 0.00415 0.01057 3.13239 -3.11677 0.00505 0.01231 3.13791 -3.12461 0.00099 -0.01842 -3.14026 3.10989 -0.01194 -0.01268 -3.13829 3.11665 -0.00896 -0.00758 -3.13092 3.11838 -0.00495 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000010 0.006453 0.001128 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.943920e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 18 19 19 20 21 22 2 3 6 4 5 23 8 10 9 11 7 12 13 18 14 24 15 25 16 26 17 27 19 28 22 29 20 30 21 31 20 32 21 33 34 35 36 22 37 38 39 40 1.6704 2.1491 1.8994 1.5002 1.4954 1.1028 1.42 1.4232 1.4266 1.4245 1.4173 1.4064 1.4208 1.5181 1.4118 1.0959 1.4094 1.096 1.4103 1.0963 1.4115 1.0931 1.4117 1.0982 1.4134 1.0966 1.4133 1.0955 1.4149 1.0955 1.4149 1.0958 1.4149 1.0959 1.1031 1.1057 1.1057 1.4152 1.0954 1.0956 1.0956 1.0959 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 2 2 3 1 1 1 4 4 5 3 3 8 3 3 9 1 1 7 6 6 13 4 4 14 5 5 15 4 4 16 5 5 17 6 6 19 7 7 22 8 8 20 9 9 21 10 10 20 11 11 21 7 7 7 34 34 35 12 12 22 14 14 16 15 15 17 13 13 19 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 3 6 6 4 5 23 5 23 23 8 10 10 9 11 11 7 12 12 13 18 18 14 24 24 15 25 25 16 26 26 17 27 27 19 28 28 22 29 29 20 30 30 21 31 31 20 32 32 21 33 33 34 35 36 35 36 36 22 37 37 16 38 38 17 39 39 19 40 40 99.43 102.9279 99.8267 102.4763 112.094 94.2532 121.3201 111.3755 111.5844 118.7017 122.8839 118.3836 118.252 123.7413 117.9869 121.2387 115.3231 123.3119 116.3448 122.9075 120.7466 120.9496 119.2003 119.85 121.1789 119.2025 119.6185 120.701 119.9265 119.3106 120.7797 119.9578 119.228 119.0567 118.1367 122.7775 121.522 118.6778 119.7998 120.0958 119.7889 120.1103 120.1645 119.6792 120.1557 120.3035 119.7301 119.962 120.5186 119.5561 119.9216 110.7409 111.3428 111.6511 107.6521 107.9387 107.3318 119.3951 120.1506 120.4482 119.5345 120.2574 120.1983 119.3559 120.3428 120.2949 120.3389 119.6601 119.9928 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 2 2 2 6 6 6 2 2 3 3 1 1 5 5 23 23 1 1 4 4 23 23 3 3 10 10 3 3 8 8 3 3 11 11 3 3 9 9 1 1 12 12 1 1 7 7 6 6 18 18 6 6 6 13 13 13 4 4 24 24 5 5 25 25 4 4 26 26 5 5 27 27 6 6 28 28 7 7 29 29 8 8 30 30 9 9 31 31 10 10 32 32 11 11 33 33 12 12 37 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 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 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 3 3 3 3 3 3 6 6 6 6 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 7 7 7 7 12 12 12 12 13 13 13 13 18 18 18 18 18 18 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 22 22 22 22 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 22 22 22 4 5 23 4 5 23 7 12 7 12 8 10 8 10 8 10 9 11 9 11 9 11 14 24 14 24 16 26 16 26 15 25 15 25 17 27 17 27 13 18 13 18 19 28 19 28 22 29 22 29 34 35 36 34 35 36 20 30 20 30 21 31 21 31 20 32 20 32 21 33 21 33 22 37 22 37 19 40 19 40 16 38 16 38 17 39 17 39 14 38 14 38 15 39 15 39 13 40 13 -70.918 157.4455 42.085 -175.9249 52.4386 -62.9218 163.8477 -12.1969 -94.0086 89.9468 114.4174 -63.5301 -119.7391 62.3133 14.7359 -163.2117 -82.8403 98.8119 155.8316 -22.5162 21.4405 -156.9074 179.9478 -0.1725 -2.0113 177.8685 179.507 2.3894 1.5533 -175.5643 -179.6792 0.2339 -1.235 178.6781 179.562 1.713 1.21 -176.639 -177.1725 2.4601 -1.4514 178.1812 178.0195 -0.0725 2.0665 -176.0255 -0.1252 179.6417 -179.7663 0.0005 -166.046 74.2121 -45.7369 13.5709 -106.171 133.8801 0.9507 -179.8628 -178.9283 0.2582 0.2897 -179.9763 -179.6231 0.111 -0.0375 -179.28 177.0977 -2.1448 -0.2468 -179.5477 177.6177 -1.6831 -1.0595 179.8322 176.9392 -2.169 1.0468 -179.9976 -178.7175 0.238 0.6055 179.4728 -178.5783 0.289 0.7049 179.7892 -179.0278 0.0564 -1.0575 -179.9254 178.1833 -0.6847 -0.7273 -179.812 178.5711 -0.5136 -0.4376 -179.3896 178.6679 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.2783999999998 AuxInfo=1/0/N:18,20,21,14,16,15,17,22,19,13,8,10,9,11,12,7,4,5,6,3,2,1/E:(2,3)(4,5,6,7)(11,12,13,14)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.3/rA:40S3O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s3;s1;s6;s4;s5;s4;s5;s6;s7;s8;s9;s10;s11;s7;s12;s14s16;s15s17;s13s19;s3;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.487363 0.000000 1.865774 2.685962 0.000000 2.754611 3.096122 1.501569 0.000000 2.717918 3.945621 1.496678 2.514603 0.000000 1.785127 2.619952 2.760585 4.107265 3.145810 0.000000 2.765448 3.857094 3.652739 5.047910 3.474768 1.398876 0.000000 3.992653 4.086774 2.496623 1.406836 3.380679 5.127124 6.138678 0.000000 3.580438 4.783275 2.503351 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 0.74110 1.22724 0.97914 1.00378 1.12856 0.74692 1.79472 1.79509 1.80618 0.20996 0.20982 0.20849 0.67232 0.67348 0.81677 0.36723 0.17778 0.65420 1.13255 0.85913 0.95386 1.05212 1.18290 0.97635 1.22993 0.45420 0.32744 0.49337 1.17426 0.81372 0.69765 0.92396 0.88683 0.86549 0.90416 0.16151 0.07622 0.40894 1.17434 0.81390 0.75439 0.35869 0.88842 0.79734 0.91848 -0.20321 0.16035 -0.22769 1.17434 0.81389 0.75266 0.35450 0.85699 0.86606 0.88408 0.01842 -0.10046 -0.18575 1.17428 0.81372 0.73922 0.57918 0.87303 0.87038 0.90285 -0.01817 0.22987 0.13320 1.17438 0.81385 0.75995 0.37825 0.90998 0.79796 0.88299 -0.22583 0.08056 -0.01666 1.17437 0.81399 0.75415 0.53916 0.92827 0.78113 0.91837 0.09075 0.23762 0.19397 1.17437 0.81396 0.75440 0.53642 0.84420 0.89381 0.88881 0.17158 0.09085 0.24422 1.17433 0.81399 0.75151 0.53475 0.93505 0.78515 0.91732 0.02100 0.22583 0.17283 1.17434 0.81395 0.75135 0.55207 0.86445 0.89039 0.87922 0.21055 0.07896 0.16885 1.17435 0.81401 0.75416 0.50969 0.93169 0.81787 0.87801 0.06250 0.19316 0.07225 1.17437 0.81401 0.75431 0.53174 0.91461 0.82010 0.89307 0.13568 0.22802 0.14220 1.17439 0.81410 0.75607 0.51338 0.92849 0.77062 0.92282 0.03351 0.22360 0.09129 1.17438 0.81410 0.75527 0.51737 0.85534 0.88975 0.87888 0.19488 0.06907 0.08109 1.17438 0.81408 0.75438 0.52751 0.92589 0.77102 0.92578 0.01834 0.23403 0.11666 1.17438 0.81408 0.75481 0.51957 0.84542 0.88919 0.88936 0.11507 0.07142 0.16783 1.17413 0.81424 0.71972 0.74740 0.94400 0.92758 0.88682 0.25252 0.21659 0.16513 1.17438 0.81413 0.75420 0.52395 0.90447 0.81763 0.90267 -0.02012 0.19788 0.17618 1.17439 0.81413 0.75571 0.52503 0.94461 0.77206 0.90484 0.14447 0.21961 -0.01000 1.17439 0.81413 0.75509 0.52992 0.84553 0.90314 0.87295 0.12699 0.17109 0.05856 1.17440 0.81411 0.75819 0.51866 0.93115 0.79965 0.88570 0.13129 0.15097 0.05801 0.50358 0.16945 0.51984 0.24437 0.51871 0.22508 0.51986 0.23276 0.51893 0.22071 0.50925 0.20509 0.51939 0.23601 0.51930 0.25121 0.51891 0.24795 0.51944 0.25002 0.51882 0.24891 0.51308 0.25994 0.50634 0.22186 0.50964 0.25424 0.51858 0.24183 0.51947 0.24642 0.51915 0.24486 0.51858 0.24831 1.7385 4.1421 -0.0079 4.4922 -117.9597 -149.4384 -123.2704 0.8679 3.5760 -3.5395 12.2632 -19.2156 6.9524 0.8679 3.5760 -3.5395 -20.1423 110.9740 29.0096 27.5746 8.4810 20.3569 -8.5154 5.7834 0.6981 -15.0716 -5040.0197 -2519.1918 -1037.8280 118.4510 -31.1427 86.0432 141.2882 -54.2861 191.4291 -1426.2952 -1021.7178 -535.0522 71.1652 18.1021 -13.7509 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.2783999999998 AuxInfo=1/0/N:18,20,21,14,16,15,17,22,19,13,8,10,9,11,12,7,4,5,6,3,2,1/E:(2,3)(4,5,6,7)(11,12,13,14)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.3/rA:40S3O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s3;s1;s6;s4;s5;s4;s5;s6;s7;s8;s9;s10;s11;s7;s12;s14s16;s15s17;s13s19;s3;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.670381 0.000000 2.149102 2.930041 0.000000 2.874434 3.290606 1.500223 0.000000 3.045087 4.214748 1.495425 2.611390 0.000000 1.899420 2.796000 3.101579 4.352318 3.387718 0.000000 2.899792 4.118010 3.913918 5.206038 3.681844 1.417308 0.000000 3.888326 3.729712 2.512630 1.420016 3.677073 5.290551 6.318465 0.000000 3.714215 4.780591 2.508224 3.855676 1.426609 3.287590 3.385732 4.716561 0.000000 3.329912 3.981966 2.568032 1.423233 3.308469 5.007081 5.656138 2.442030 4.707363 0.000000 3.958571 5.283950 2.575290 3.105546 1.424539 4.486927 4.488736 4.260430 2.443742 3.258718 0.000000 2.805513 2.912811 3.784069 5.017551 4.252196 1.406391 2.485179 5.651463 3.900658 5.908237 5.532245 0.000000 4.193735 5.173028 5.075879 6.462118 4.718936 2.411369 1.420801 7.481939 4.036548 7.021538 5.558018 2.822075 0.000000 4.981707 4.706865 3.821177 2.464088 4.906113 6.558290 7.574670 1.411812 6.041341 2.823288 5.228135 6.947746 8.795940 0.000000 4.933573 6.129284 3.816990 5.049858 2.470549 4.301458 3.971454 5.943099 1.409423 5.725744 2.825383 4.952112 4.335820 7.200477 0.000000 4.552448 4.901402 3.855057 2.462519 4.635827 6.326564 7.027169 2.818734 6.033968 1.410275 4.451127 7.152911 8.403713 2.443504 7.023120 0.000000 5.119266 6.529190 3.859785 4.502468 2.465645 5.273687 4.943582 5.587560 2.816815 4.608720 1.411457 6.316518 5.776966 6.533189 2.442679 5.720946 0.000000 3.246573 4.787040 4.139863 5.218842 3.661335 2.579000 1.518093 6.522139 3.706952 5.309216 3.981580 3.884204 2.555130 7.651700 4.048590 6.644025 4.299340 0.000000 4.140230 4.299369 4.980257 6.313193 5.172389 2.428888 2.871175 6.933621 4.475338 7.223440 6.419707 1.411735 2.453809 8.266419 5.240541 8.506264 6.973289 4.389155 0.000000 5.263025 5.224905 4.350365 2.850855 5.300862 7.009363 7.887286 2.447765 6.605858 2.450416 5.309326 7.615854 9.209411 1.413262 7.674772 1.414910 6.592184 7.709694 8.978313 0.000000 5.532593 6.896164 4.353134 5.319815 2.858967 5.200636 4.718888 6.319687 2.447957 5.692706 2.454064 6.076845 5.228119 7.422208 1.414894 6.898264 1.414895 4.329874 6.466164 7.677718 0.000000 4.685744 5.253671 5.519209 6.933918 5.363349 2.789494 2.473104 7.748188 4.526691 7.700335 6.422803 2.440694 1.413407 9.100410 4.950581 9.055464 6.726447 3.862280 1.415190 9.692234 6.074514 0.000000 2.487245 2.740031 1.102812 2.161689 2.160059 3.060503 4.093486 2.609539 2.621005 3.462427 3.455220 3.316524 5.061700 4.015277 4.018396 4.612611 4.604677 4.679622 4.468409 4.839001 4.838146 5.217881 0.000000 4.141277 3.760506 2.699172 2.176216 3.843279 5.246451 6.362692 1.095914 4.593541 3.435184 4.679070 5.352924 7.383946 2.175877 5.855449 3.914476 5.922171 6.795440 6.543956 3.439473 6.435373 7.463667 2.338411 0.000000 3.651259 4.418592 2.693461 4.132171 2.182247 2.924922 3.284202 4.800537 1.096015 5.181630 3.438045 3.156749 3.744114 6.195270 2.171318 6.493987 3.912774 4.034630 3.640588 6.929469 3.438305 3.901263 2.365160 4.465482 0.000000 3.147927 4.176880 2.802242 2.187317 3.218457 4.723052 5.138253 3.439129 4.600400 1.096318 2.952216 5.820729 6.534243 3.918468 5.485259 2.169001 4.199386 4.550063 7.077889 3.437898 5.327288 7.376903 3.838903 4.345985 5.185257 0.000000 4.110906 5.365601 2.816860 2.800805 2.186194 5.038519 5.147203 3.971572 3.440201 2.532384 1.093125 6.131077 6.344777 4.698444 3.917716 3.567361 2.166538 4.504647 7.155185 4.534859 3.437241 7.240317 3.830669 4.619503 4.349833 2.208200 0.000000 2.837206 2.316769 3.742956 4.767333 4.546418 2.154201 3.454483 5.164157 4.382440 5.753122 5.882599 1.098172 3.918086 6.395932 5.589308 6.874546 6.828428 4.731880 2.208530 7.163690 6.711232 3.455600 3.096453 4.778335 3.589642 5.845756 6.365572 0.000000 5.068921 6.178232 5.883960 7.254476 5.322734 3.408620 2.171803 8.352291 4.598533 7.701875 5.955495 3.918603 1.096644 9.650389 4.586242 9.089640 5.943738 2.744640 3.444941 9.984292 5.300154 2.177375 5.975317 8.307489 4.472753 7.108522 6.764751 5.014314 0.000000 5.860786 5.363847 4.687077 3.452417 5.783671 7.359009 8.450934 2.174873 6.807291 3.918697 6.176152 7.590146 9.614189 1.095494 7.971604 3.438514 7.440010 8.634390 8.873410 2.179633 8.260145 9.802543 4.687076 2.501533 6.863345 5.013620 5.699908 6.934263 10.508582 0.000000 5.654953 6.749067 4.679561 5.990608 3.457975 4.707440 4.289407 6.795475 2.171574 6.755700 3.920856 5.140909 4.294336 8.095602 1.095531 8.063153 3.438561 4.577222 5.138458 8.661473 2.181620 4.724510 4.691417 6.578309 2.493545 6.531837 5.013054 5.845916 4.448993 8.806473 0.000000 5.202700 5.663652 4.738268 3.451946 5.376200 6.989640 7.564489 3.914300 6.799398 2.173093 4.981628 7.922227 8.970160 3.437454 7.689570 1.095780 6.141498 6.996986 9.268562 2.179760 7.413701 9.729560 5.581530 5.009896 7.341120 2.490644 3.987581 7.705621 9.580131 4.345942 8.757823 0.000000 5.946612 7.390948 4.744284 5.158098 3.453680 6.228052 5.821124 6.236748 3.912597 5.012833 2.172373 7.338415 6.666471 7.017294 3.437272 5.959262 1.095895 4.973944 8.008078 6.896045 2.179408 7.699902 5.570349 6.684363 5.008503 4.532574 2.485951 7.849809 6.730363 7.935938 4.347156 6.215565 0.000000 4.320559 5.816429 5.207563 6.291107 4.589154 3.469608 2.169665 7.607475 4.469753 6.317375 4.761994 4.644817 2.655196 8.728672 4.519837 7.626728 4.806849 1.103072 4.882307 8.742563 4.685253 4.062266 5.727732 7.875807 4.812058 5.490530 5.314255 5.584615 2.392701 9.720517 4.892329 7.903548 5.363593 0.000000 3.384182 5.013256 3.681923 4.733550 2.894679 3.008101 2.179255 6.067876 3.036271 4.807397 2.985502 4.322522 3.202870 7.186049 3.250135 6.156091 3.199664 1.105749 4.909213 7.228340 3.325752 4.450290 4.350341 6.380361 3.630678 4.055298 3.580472 5.097108 3.369774 8.183297 3.943062 6.523984 3.874965 1.783025 0.000000 2.948619 4.474057 4.202823 5.032293 4.015417 2.834381 2.183079 6.362918 4.391176 4.902642 4.246366 4.188910 3.364857 7.365409 4.909825 6.142686 4.779357 1.105711 4.905256 7.277252 5.087009 4.569886 4.849194 6.766910 4.722151 4.063481 4.514220 4.876397 3.635471 8.377878 5.551169 6.389500 5.351808 1.786248 1.781499 0.000000 4.982652 4.838763 5.730034 7.009951 6.018052 3.425379 3.966485 7.457891 5.266050 8.017730 7.327163 2.178588 3.447886 8.772401 6.031063 9.248355 7.893589 5.484399 1.095372 9.594723 7.329879 2.184885 5.060399 6.939736 4.315445 7.970298 8.065762 2.556795 4.351019 9.272760 5.823455 10.062291 8.951517 5.955478 5.987836 5.979070 0.000000 6.283928 6.160293 5.445927 3.946482 6.371970 8.065480 8.945312 3.441792 7.682504 3.443065 6.296022 8.656628 10.279954 2.181319 8.721568 2.182170 7.529403 8.725302 10.029628 1.095628 8.663241 10.764934 5.911426 4.345708 8.014752 4.340666 5.456788 8.162597 11.049348 2.514912 9.715407 2.513292 7.741503 9.742170 8.248357 8.239656 10.624297 0.000000 6.566972 7.957087 5.448638 6.392093 3.954574 6.112318 5.473080 7.374775 3.442003 6.704686 3.446670 6.964393 5.799039 8.443662 2.183687 7.867775 2.183177 5.013756 7.206965 8.665062 1.095609 6.661590 5.909867 7.480179 4.343985 6.293566 4.339689 7.663619 5.688181 9.266941 2.518708 8.322351 2.514243 5.161203 4.052970 5.827165 8.049851 9.620977 0.000000 5.781422 6.297963 6.551095 7.987306 6.309074 3.885396 3.458748 8.770419 5.342793 8.774472 7.333051 3.435507 2.175281 10.136933 5.576718 10.136460 7.503305 4.729823 2.180470 10.762147 6.706718 1.095934 6.207187 8.431519 4.701732 8.441884 8.201495 4.371502 2.500737 10.811377 5.159433 10.812065 8.457568 4.737636 5.313691 5.489738 2.518137 11.838006 7.164381 0.000000 0.3969553 0.2029834 0.1576121 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= 255 256 256 256 257 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 14878 NPrTT= 75206 LenC2= 13259 LenP2D= 41777. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 7.42D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 255 255 255 255 255 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1244.36065558734 -1244.07608508930 0.284570498042 -1244.50489313162 -0.428808042321 -1244.77294808020 -0.268054948582 -1244.86125855298 -0.088310472776 -1244.86733858749 -0.006080034516 -1244.87083648282 -0.003497895329 -1244.87127640561 -0.000439922788 -1244.87133641242 -0.000060006812 -1244.87134752016 -0.000011107733 -1244.87134963899 -0.000002118833 -1244.87126387640 0.000085762596 -1244.87126450166 -0.000000625269 -1244.87126427336 0.000000228302 -1244.87126465333 -0.000000379970 -1244.87126467878 -0.000000025449 -1244.87126468029 -0.000000001513 -1244.87126468041 -0.000000000118 -1244.87126468042 -0.000000000006 -1244.87126468044 -0.000000000022 -1244.87126468 20 1.240965088330e+03 -6.701235282197e+03 2.321898154894e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353256. IVT= 230886 IEndB= 230886 NGot= 939524096 MDV= 327475521 LenX= 327475521 LenY= 327405384 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.83989573e-01 1.62962652e+00 -3.09668283e-03 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 16 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.033201809 0.099999947 -0.087041095 -0.057327677 -0.145665332 0.056764089 -0.010574509 0.024677819 0.026680886 0.003371505 -0.002816829 0.002888760 -0.000385526 0.001627245 0.008401166 0.029112315 0.007229206 0.013982158 0.008269298 0.005210359 -0.007527299 0.003374454 0.000014850 0.002834147 0.001282502 -0.001832927 0.004929600 -0.000659471 -0.000537759 -0.005178184 -0.006187107 -0.002649241 -0.005544463 -0.010223234 -0.008328648 0.008638359 0.001054840 0.000365814 -0.001928653 -0.006229483 0.003097752 0.008002357 0.008006731 0.004913926 0.006239681 -0.002798158 -0.002517208 -0.009585887 -0.004718332 0.003411597 -0.008983275 -0.001727810 0.009313059 -0.013106357 0.001750945 -0.003210768 0.006338120 -0.009378519 -0.000593047 -0.000381280 0.004325808 0.009440996 -0.002679861 0.010638207 0.000723399 0.006389261 0.001440486 -0.001662476 -0.009953850 0.003231597 0.001044782 0.004478374 0.000779455 -0.002788334 0.003507496 0.003701612 -0.002100658 -0.002995423 -0.002500466 -0.001026069 -0.000888118 -0.002049268 -0.001162820 -0.001531243 0.002953867 0.002605462 -0.003749766 -0.002733358 0.000927500 0.003799751 0.003204211 0.001899566 0.002415978 -0.001966549 -0.001385040 -0.003908071 -0.001418230 0.001947300 -0.003788433 0.004568551 0.000091294 0.001145994 -0.000950133 -0.000132395 -0.001617542 -0.003756199 -0.001913477 -0.001312237 0.000807143 -0.002393379 0.004565378 -0.005439035 -0.000679971 -0.000349371 0.001943959 0.004729627 -0.001476830 0.004003771 0.000124877 0.001525682 0.145665332 0.020653420 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1244.91632473873 -1244.91633617319 -0.000011434453 -1244.91632792169 0.000008251494 -1244.91633639990 -0.000008478206 -1244.91633679701 -0.000000397114 -1244.91633680142 -0.000000004410 -1244.91633680257 -0.000000001147 -1244.91633680260 -0.000000000030 -1244.91633680252 0.000000000078 -1244.91633680 9 1.239316796473e+03 -6.587498273207e+03 2.266272944058e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353256. IVT= 230886 IEndB= 230886 NGot= 939524096 MDV= 327475521 LenX= 327475521 LenY= 327405384 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= 34980 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.171721 -18.724234 -9.943039 -9.933422 -9.932628 -9.929541 -9.923947 -9.916064 -9.915847 -9.915535 -9.914727 -9.914110 -9.913812 -9.913750 -9.913421 -9.911568 -9.911302 -9.910867 -9.910382 -9.909702 -9.909325 -9.898244 -7.768284 -5.789034 -5.786415 -5.781648 -0.871369 -0.793718 -0.789536 -0.779575 -0.727719 -0.710059 -0.692721 -0.684525 -0.681209 -0.677846 -0.638909 -0.624806 -0.602519 -0.559456 -0.552233 -0.546117 -0.544197 -0.527976 -0.516389 -0.473385 -0.460063 -0.456949 -0.430962 -0.423640 -0.417803 -0.410811 -0.402584 -0.401037 -0.391048 -0.384804 -0.381876 -0.377449 -0.375340 -0.369071 -0.366545 -0.355372 -0.346969 -0.331601 -0.326965 -0.325389 -0.322329 -0.314538 -0.310761 -0.307034 -0.305139 -0.298275 -0.295251 -0.247649 -0.238540 -0.233896 -0.229626 -0.226273 -0.223188 -0.194118 -0.176621 -0.091602 -0.051552 -0.048168 -0.042476 -0.041353 -0.039736 -0.009393 0.001909 0.011232 0.082678 0.084855 0.089192 0.093492 0.094927 0.100023 0.110186 0.113992 0.122694 0.125791 0.130278 0.131502 0.135360 0.138616 0.141543 0.146671 0.147465 0.156317 0.163657 0.166776 0.172357 0.180224 0.194095 0.200329 0.204029 0.206308 0.217659 0.225586 0.229727 0.234880 0.242459 0.253656 0.255979 0.268048 0.269740 0.275065 0.276810 0.280140 0.288099 0.293531 0.302465 0.318343 0.323209 0.324209 0.331655 0.339383 0.342522 0.344134 0.351193 0.352870 0.354785 0.355508 0.360070 0.363424 0.366624 0.372334 0.374698 0.378541 0.386861 0.388818 0.394396 0.400232 0.403552 0.405778 0.411072 0.413369 0.426629 0.433005 0.437877 0.445696 0.453672 0.456393 0.460507 0.469296 0.476530 0.479738 0.487599 0.493739 0.501496 0.508756 0.524734 0.535439 0.552079 0.558226 0.573675 0.594384 0.601067 0.601440 0.607770 0.616798 0.617404 0.621320 0.625537 0.639263 0.644009 0.658165 0.664879 0.673807 0.687289 0.700039 0.711978 0.734267 0.735965 0.748320 0.761604 0.771047 0.804972 0.822866 0.861183 0.887696 0.891731 0.900300 0.911815 0.915034 0.922565 0.927758 0.949347 0.954656 0.979327 0.984665 1.001790 1.009798 1.028971 1.037884 1.052929 1.074954 1.085274 1.099133 1.105573 1.125648 1.138305 1.143348 1.167384 1.176611 1.197189 1.211703 1.220022 1.234560 1.274605 1.300920 1.303879 1.335532 1.377290 1.404104 1.463144 1.500110 1.507178 1.568929 5.132244 5.193822 5.240836 7.514826 22.281523 22.308399 22.395424 22.527654 22.536777 22.548504 22.552890 22.564930 22.571640 22.623809 22.637196 22.648853 22.664329 22.673260 22.677051 22.685756 22.717268 22.769333 22.778742 22.782077 41.463968 191.772035 121.096423 29.120720 15.955787 15.953509 15.955556 15.955307 15.954968 15.955874 15.956011 15.955682 15.955515 15.955944 15.955079 15.954434 15.954310 15.954407 15.954386 15.955513 15.956131 15.954659 15.955909 15.955439 18.399227 17.462114 17.467134 17.473524 2.577948 1.504449 1.522305 1.496517 1.569801 1.543595 1.755199 1.607663 1.624582 1.628801 1.902701 1.554773 1.955158 1.400280 1.497302 1.494253 1.493124 1.598432 1.480114 1.004321 1.084142 1.169539 1.271810 1.293860 1.399722 1.346299 1.337381 1.421486 1.146556 1.212461 1.155672 1.246750 1.226686 1.449365 1.333767 1.389397 1.284685 1.072764 1.220144 1.216130 1.649926 1.228339 1.378412 1.485338 1.489518 1.462138 1.747998 1.294598 1.173846 1.234224 1.151359 1.204008 1.260476 2.158088 2.126639 1.804882 1.418414 1.436585 1.431046 1.427752 1.493129 2.322288 2.009064 2.497823 1.406278 1.477458 1.355059 1.403356 1.239840 1.479575 1.372464 1.279401 1.151976 1.130039 1.162937 1.143011 1.177025 1.167518 1.267154 1.287637 1.275254 1.087717 1.127143 1.167964 1.414918 1.361544 1.529556 1.499599 1.131187 1.006346 1.291460 1.137266 1.117648 1.086569 1.167690 1.290761 1.214686 1.197427 1.339810 1.348331 1.375638 1.304246 1.483525 1.421034 1.460937 1.610654 1.553383 1.684339 1.671158 1.673529 1.810280 1.469506 1.697039 1.888243 1.800375 1.787183 1.542910 1.858044 1.616565 1.794150 1.701563 1.802749 1.823507 1.687525 1.586972 1.759617 1.795527 1.921911 2.008410 1.857074 2.056484 2.038654 2.073249 1.910001 2.021575 1.995915 1.893107 2.065691 1.891687 2.055751 1.893134 2.041996 1.971057 2.123554 1.993514 1.862579 2.122251 2.304473 2.122997 2.168516 2.337938 2.493109 2.377165 2.609660 3.028630 2.940931 2.357266 2.094091 2.150533 2.252682 1.831660 2.232854 2.573984 2.375267 2.697090 2.673955 2.566641 2.381824 2.377400 2.392368 2.653068 2.533905 2.614602 2.844945 2.858803 2.840865 2.949948 2.959462 2.935199 2.933643 2.946080 2.998337 2.926252 3.031585 3.028216 2.926219 3.122056 3.073997 2.989409 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 0.74121 1.22707 0.98152 1.00302 1.12817 0.84173 1.79348 1.79413 1.80178 0.21095 0.21111 0.20958 0.64231 0.64550 0.74741 0.42023 0.42662 0.58275 1.13285 0.85898 0.97591 1.02187 1.19574 1.02242 1.03520 0.50534 0.42845 0.41453 1.17448 0.81375 0.71788 0.86674 0.85982 0.80530 0.89462 0.14188 0.10569 0.34813 1.17437 0.81395 0.75370 0.39333 0.88335 0.78792 0.92066 -0.15984 0.18610 -0.26678 1.17439 0.81395 0.75305 0.39401 0.87377 0.85124 0.86366 -0.04787 -0.09539 -0.10836 1.17445 0.81378 0.73972 0.63217 0.81759 0.83736 0.90836 0.04591 0.22269 0.13051 1.17443 0.81392 0.75881 0.39949 0.90093 0.78195 0.88554 -0.22667 0.10718 -0.05587 1.17442 0.81400 0.75622 0.55649 0.91567 0.75520 0.93194 0.07789 0.23477 0.19355 1.17440 0.81397 0.75482 0.55444 0.85809 0.87794 0.87002 0.13222 0.10978 0.23465 1.17438 0.81400 0.75202 0.54723 0.92394 0.77003 0.92077 0.05909 0.24612 0.14697 1.17438 0.81398 0.75125 0.56855 0.89146 0.86912 0.85221 0.20405 0.08561 0.18497 1.17439 0.81404 0.75448 0.53444 0.92570 0.79321 0.89414 0.02969 0.21279 0.07970 1.17441 0.81405 0.75402 0.54448 0.90617 0.79833 0.90358 0.11423 0.24204 0.14222 1.17442 0.81413 0.75620 0.52344 0.91752 0.75666 0.93007 0.05412 0.23693 0.05926 1.17441 0.81413 0.75470 0.53126 0.88016 0.86948 0.85702 0.18401 0.06983 0.10143 1.17441 0.81412 0.75448 0.53335 0.91250 0.75740 0.93564 0.01245 0.23649 0.11871 1.17441 0.81411 0.75421 0.53262 0.86571 0.87390 0.86534 0.07262 0.10801 0.18090 1.17417 0.81428 0.72057 0.74673 0.93764 0.92897 0.87212 0.25283 0.22367 0.15953 1.17441 0.81415 0.75415 0.53917 0.89885 0.79252 0.91258 -0.00480 0.20663 0.15650 1.17443 0.81416 0.75614 0.53811 0.93304 0.75597 0.91108 0.14214 0.23979 -0.02690 1.17442 0.81416 0.75540 0.54168 0.86594 0.88361 0.85039 0.09751 0.17414 0.08870 1.17443 0.81415 0.75762 0.52542 0.92894 0.77985 0.89030 0.13652 0.18828 0.02620 0.51048 0.16614 0.51563 0.25064 0.51528 0.22974 0.51687 0.23571 0.51696 0.22809 0.50260 0.19214 0.51560 0.25028 0.51573 0.25539 0.51566 0.25373 0.51616 0.25632 0.51578 0.25580 0.51082 0.26150 0.50584 0.22491 0.50738 0.25901 0.51489 0.24956 0.51568 0.25347 0.51556 0.25228 0.51546 0.25564 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 S O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.591416 -0.591290 -0.728288 0.513246 0.527560 -0.322569 0.460286 -0.410139 -0.380330 -0.354558 -0.395575 -0.212583 -0.393527 -0.222757 -0.236430 -0.249552 -0.241836 -0.830525 -0.244171 -0.237965 -0.245963 -0.221714 0.323384 0.233735 0.254975 0.247419 0.254953 0.305262 0.234120 0.228885 0.230601 0.227521 0.228418 0.227680 0.269243 0.233612 0.235546 0.230848 0.232153 0.228909 0.00000 6.23390048e-01 1.55363038e+00 -5.77326185e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5845 3.9489 -1.4674 4.5009 -115.5825 -149.9248 -124.2858 2.5881 3.7767 -0.8885 14.3485 -19.9938 5.6452 2.5881 3.7767 -0.8885 -19.3664 108.0592 8.6900 26.1569 1.8596 11.9436 -6.8999 7.9844 -25.7651 -8.4280 -5343.6165 -2638.5438 -1085.8965 139.0064 -66.8018 34.9797 249.2846 -88.8124 255.7634 -1513.4261 -1064.5879 -591.0558 63.8031 -3.9864 -27.8831 0 -1244.9163368 5.544E-9 1.835E-5 10.6677787,-14.8648732,4.1970945,1.9242134,2.8078878,-0.6606095 C01 [X(C20H18O1S1)] 0.62339 1.5536304 -0.5773262 @ -0.000020380 0.000090217 -0.000026013 -0.000016762 -0.000064670 0.000042671 0.000026437 -0.000089016 -0.000029788 -0.000009573 -0.000003857 0.000042094 0.000001510 0.000041172 -0.000032711 0.000010199 -0.000004888 0.000017538 0.000020617 -0.000002911 0.000018967 0.000007514 -0.000005504 -0.000016085 0.000009629 -0.000003592 0.000007695 -0.000003038 -0.000002582 -0.000015178 -0.000007364 -0.000010221 0.000019946 -0.000026344 0.000008594 -0.000043069 -0.000006104 -0.000004396 -0.000012280 -0.000006798 -0.000007574 -0.000008708 -0.000003765 -0.000003068 0.000006642 0.000008209 0.000001493 0.000001522 0.000017310 0.000016042 0.000009728 -0.000009212 0.000019086 -0.000033505 0.000019015 0.000005203 -0.000005059 0.000002804 -0.000001634 0.000011096 -0.000017825 -0.000005107 -0.000004244 0.000002145 -0.000004700 0.000005001 -0.000006974 0.000022428 0.000010179 -0.000000141 -0.000004755 -0.000001270 -0.000001430 0.000001941 -0.000002483 0.000001243 0.000003214 0.000003408 0.000006051 0.000004455 0.000004161 0.000015781 -0.000003343 -0.000000333 -0.000000382 0.000003936 -0.000000136 0.000002095 -0.000006875 -0.000001472 -0.000003421 0.000000130 0.000002254 -0.000000613 0.000000319 0.000003244 -0.000003743 0.000002119 0.000008525 -0.000005827 0.000008813 0.000009409 -0.000006880 0.000001704 0.000008739 0.000009082 0.000001144 0.000002405 -0.000001512 -0.000001524 -0.000006401 0.000003764 -0.000004208 0.000000619 -0.000004062 0.000001266 0.000008303 -0.000001254 0.000001145 -0.000005409 288.2783999999998 AuxInfo=1/0/N:18,20,21,14,16,15,17,22,19,13,8,10,9,11,12,7,4,5,6,3,2,1/E:(2,3)(4,5,6,7)(11,12,13,14)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.3/rA:40S3O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s3;s1;s6;s4;s5;s4;s5;s6;s7;s8;s9;s10;s11;s7;s12;s14s16;s15s17;s13s19;s3;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000225272 EM64L-G09RevD.01 10-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C20H18OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 288.2783999999998 0 1 AuxInfo=1/0/N:18,20,21,14,16,15,17,22,19,13,8,10,9,11,12,7,4,5,6,3,2,1/E:(2,3)(4,5,6,7)(11,12,13,14)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.3/rA:40S3O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s3;s1;s6;s4;s5;s4;s5;s6;s7;s8;s9;s10;s11;s7;s12;s14s16;s15s17;s13s19;s3;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6421.inp" -scrdir="/scratch/" chk=000225272-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 000225272 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 32 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 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 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| 0.000156 0.000047 0.075214 0.027317 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.096113e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1836.9922494787 264 612 264 81 81 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 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.2783999999998 AuxInfo=1/0/N:18,20,21,14,16,15,17,22,19,13,8,10,9,11,12,7,4,5,6,3,2,1/E:(2,3)(4,5,6,7)(11,12,13,14)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.3/rA:40S3O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s3;s1;s6;s4;s5;s4;s5;s6;s7;s8;s9;s10;s11;s7;s12;s14s16;s15s17;s13s19;s3;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.670381 0.000000 2.149102 2.930041 0.000000 2.874434 3.290606 1.500223 0.000000 3.045086 4.214748 1.495424 2.611391 0.000000 1.899419 2.796000 3.101579 4.352318 3.387719 0.000000 2.899791 4.118009 3.913918 5.206038 3.681845 1.417308 0.000000 3.888326 3.729712 2.512631 1.420017 3.677074 5.290551 6.318465 0.000000 3.714214 4.780591 2.508224 3.855677 1.426609 3.287589 3.385732 4.716561 0.000000 3.329912 3.981966 2.568032 1.423233 3.308469 5.007081 5.656139 2.442030 4.707364 0.000000 3.958570 5.283949 2.575289 3.105546 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5.246451 6.362692 1.095913 4.593541 3.435183 4.679070 5.352924 7.383946 2.175877 5.855449 3.914476 5.922170 6.795440 6.543956 3.439472 6.435372 7.463667 2.338411 0.000000 3.651257 4.418591 2.693461 4.132171 2.182247 2.924922 3.284202 4.800537 1.096015 5.181630 3.438045 3.156748 3.744114 6.195270 2.171318 6.493988 3.912774 4.034630 3.640587 6.929469 3.438305 3.901263 2.365160 4.465482 0.000000 3.147927 4.176880 2.802242 2.187317 3.218458 4.723052 5.138253 3.439130 4.600400 1.096318 2.952216 5.820728 6.534243 3.918468 5.485258 2.169001 4.199386 4.550063 7.077889 3.437899 5.327287 7.376904 3.838903 4.345985 5.185257 0.000000 4.110906 5.365601 2.816860 2.800805 2.186195 5.038520 5.147203 3.971572 3.440202 2.532384 1.093125 6.131078 6.344778 4.698444 3.917716 3.567361 2.166537 4.504647 7.155185 4.534859 3.437240 7.240318 3.830669 4.619502 4.349833 2.208200 0.000000 2.837205 2.316768 3.742957 4.767332 4.546418 2.154201 3.454482 5.164157 4.382440 5.753121 5.882598 1.098172 3.918086 6.395933 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3.914300 6.799398 2.173093 4.981628 7.922227 8.970159 3.437454 7.689570 1.095780 6.141497 6.996985 9.268562 2.179761 7.413701 9.729560 5.581530 5.009895 7.341119 2.490643 3.987580 7.705620 9.580131 4.345942 8.757823 0.000000 5.946612 7.390948 4.744285 5.158098 3.453680 6.228053 5.821125 6.236749 3.912598 5.012833 2.172374 7.338416 6.666471 7.017295 3.437272 5.959262 1.095896 4.973944 8.008079 6.896045 2.179408 7.699903 5.570349 6.684363 5.008503 4.532575 2.485951 7.849809 6.730364 7.935939 4.347156 6.215565 0.000000 4.320558 5.816428 5.207563 6.291106 4.589154 3.469608 2.169664 7.607475 4.469753 6.317375 4.761994 4.644817 2.655196 8.728672 4.519837 7.626728 4.806849 1.103072 4.882307 8.742562 4.685252 4.062266 5.727732 7.875807 4.812057 5.490530 5.314255 5.584614 2.392701 9.720517 4.892329 7.903547 5.363593 0.000000 3.384182 5.013256 3.681923 4.733550 2.894679 3.008101 2.179255 6.067877 3.036271 4.807397 2.985502 4.322522 3.202870 7.186049 3.250135 6.156092 3.199664 1.105749 4.909213 7.228340 3.325751 4.450290 4.350341 6.380360 3.630677 4.055298 3.580472 5.097108 3.369774 8.183297 3.943062 6.523984 3.874965 1.783024 0.000000 2.948619 4.474057 4.202823 5.032293 4.015418 2.834381 2.183079 6.362919 4.391176 4.902643 4.246366 4.188910 3.364856 7.365410 4.909824 6.142687 4.779356 1.105710 4.905256 7.277252 5.087008 4.569886 4.849195 6.766910 4.722151 4.063481 4.514221 4.876397 3.635470 8.377879 5.551169 6.389501 5.351809 1.786247 1.781499 0.000000 4.982652 4.838763 5.730034 7.009951 6.018053 3.425379 3.966485 7.457892 5.266050 8.017730 7.327163 2.178589 3.447887 8.772401 6.031064 9.248355 7.893588 5.484400 1.095372 9.594723 7.329879 2.184885 5.060399 6.939736 4.315445 7.970298 8.065763 2.556795 4.351018 9.272760 5.823456 10.062291 8.951518 5.955478 5.987836 5.979070 0.000000 6.283928 6.160293 5.445927 3.946482 6.371970 8.065480 8.945311 3.441791 7.682504 3.443065 6.296022 8.656628 10.279954 2.181319 8.721568 2.182170 7.529402 8.725302 10.029628 1.095628 8.663241 10.764934 5.911426 4.345708 8.014752 4.340666 5.456788 8.162597 11.049348 2.514912 9.715407 2.513292 7.741503 9.742169 8.248357 8.239656 10.624297 0.000000 6.566972 7.957088 5.448639 6.392093 3.954574 6.112319 5.473080 7.374775 3.442003 6.704687 3.446671 6.964393 5.799039 8.443662 2.183687 7.867775 2.183177 5.013756 7.206965 8.665062 1.095610 6.661591 5.909867 7.480179 4.343985 6.293566 4.339690 7.663619 5.688181 9.266941 2.518708 8.322351 2.514243 5.161203 4.052970 5.827165 8.049852 9.620977 0.000000 5.781421 6.297962 6.551094 7.987306 6.309074 3.885395 3.458747 8.770419 5.342793 8.774471 7.333051 3.435507 2.175281 10.136933 5.576719 10.136460 7.503305 4.729823 2.180470 10.762146 6.706718 1.095933 6.207187 8.431518 4.701732 8.441883 8.201496 4.371501 2.500737 10.811377 5.159434 10.812064 8.457569 4.737636 5.313691 5.489737 2.518137 11.838005 7.164381 0.000000 C20H18OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.2783999999998 AuxInfo=1/0/N:18,20,21,14,16,15,17,22,19,13,8,10,9,11,12,7,4,5,6,3,2,1/E:(2,3)(4,5,6,7)(11,12,13,14)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.3/rA:40S3O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s3;s1;s6;s4;s5;s4;s5;s6;s7;s8;s9;s10;s11;s7;s12;s14s16;s15s17;s13s19;s3;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3969553 0.2029834 0.1576121 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= 14878 NPrTT= 75206 LenC2= 13259 LenP2D= 41777. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 7.42D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 255 255 255 255 255 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1244.36601044960 -1243.49723798832 0.868772461282 -1244.28256537902 -0.785327390699 -1244.58189724511 -0.299331866091 -1244.87490671347 -0.293009468361 -1244.90414641511 -0.029239701647 -1244.91358832858 -0.009441913462 -1244.91548557913 -0.001897250558 -1244.91613239800 -0.000646818870 -1244.91625535314 -0.000122955135 -1244.91627164779 -0.000016294651 -1244.91635491701 -0.000083269215 -1244.91635480011 0.000000116900 -1244.91635551007 -0.000000709959 -1244.91635567796 -0.000000167899 -1244.91635576709 -0.000000089123 -1244.91635577913 -0.000000012040 -1244.91635577958 -0.000000000448 -1244.91635577966 -0.000000000084 -1244.91635577969 -0.000000000028 -1244.91635578 20 1.239316684321e+03 -6.587498404374e+03 2.266273114794e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=621353692. IVT= 231322 IEndB= 231322 NGot= 939524096 MDV= 327475085 LenX= 327475085 LenY= 327404948 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= 34980 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523428 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=621134246. 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.48D-14 1.00D-09 XBig12= 9.18D+02 1.99D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.48D-14 1.00D-09 XBig12= 6.05D+02 5.47D+00. 120 vectors produced by pass 2 Test12= 1.48D-14 1.00D-09 XBig12= 2.08D+00 2.00D-01. 120 vectors produced by pass 3 Test12= 1.48D-14 1.00D-09 XBig12= 1.67D-03 3.10D-03. 89 vectors produced by pass 4 Test12= 1.48D-14 1.00D-09 XBig12= 1.81D-07 3.30D-05. 14 vectors produced by pass 5 Test12= 1.48D-14 1.00D-09 XBig12= 1.60D-11 2.62D-07. 3 vectors produced by pass 6 Test12= 1.48D-14 1.00D-09 XBig12= 3.61D-15 4.67D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 586 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 249.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 328.350 -11.861 243.463 18.693 26.596 177.894 589.016 -45.099 583.539 53.967 77.596 382.702 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4570.700S 2017-12-10T07:27:49.000+01:00 -88.17170 -18.72422 -9.94304 -9.93341 -9.93263 -9.92954 -9.92395 -9.91607 -9.91585 -9.91554 -9.91473 -9.91411 -9.91382 -9.91376 -9.91343 -9.91157 -9.91130 -9.91086 -9.91038 -9.90970 -9.90932 -9.89824 -7.76827 -5.78902 -5.78640 -5.78163 -0.87136 -0.79373 -0.78954 -0.77958 -0.72772 -0.71006 -0.69272 -0.68452 -0.68121 -0.67785 -0.63891 -0.62480 -0.60252 -0.55946 -0.55223 -0.54612 -0.54420 -0.52798 -0.51639 -0.47340 -0.46007 -0.45695 -0.43096 -0.42364 -0.41780 -0.41081 -0.40259 -0.40104 -0.39105 -0.38480 -0.38187 -0.37745 -0.37534 -0.36907 -0.36655 -0.35537 -0.34697 -0.33160 -0.32696 -0.32539 -0.32233 -0.31454 -0.31076 -0.30703 -0.30514 -0.29828 -0.29525 -0.24764 -0.23854 -0.23389 -0.22963 -0.22627 -0.22319 -0.19411 -0.17662 -0.09159 -0.05155 -0.04817 -0.04248 -0.04135 -0.03974 -0.00938 0.00191 0.01124 0.08268 0.08486 0.08917 0.09349 0.09493 0.10002 0.11018 0.11398 0.12268 0.12579 0.13028 0.13149 0.13536 0.13862 0.14153 0.14667 0.14746 0.15632 0.16365 0.16677 0.17235 0.18022 0.19410 0.20033 0.20403 0.20629 0.21766 0.22558 0.22973 0.23487 0.24247 0.25365 0.25597 0.26805 0.26975 0.27507 0.27683 0.28014 0.28810 0.29352 0.30247 0.31831 0.32320 0.32419 0.33165 0.33938 0.34252 0.34414 0.35118 0.35287 0.35478 0.35550 0.36006 0.36342 0.36662 0.37233 0.37472 0.37855 0.38686 0.38883 0.39439 0.40023 0.40359 0.40581 0.41105 0.41335 0.42663 0.43297 0.43786 0.44568 0.45363 0.45638 0.46050 0.46929 0.47653 0.47974 0.48760 0.49375 0.50149 0.50875 0.52472 0.53544 0.55207 0.55824 0.57364 0.59439 0.60106 0.60144 0.60776 0.61678 0.61740 0.62132 0.62554 0.63926 0.64399 0.65818 0.66489 0.67381 0.68729 0.70003 0.71199 0.73427 0.73597 0.74831 0.76158 0.77105 0.80498 0.82286 0.86119 0.88770 0.89173 0.90029 0.91181 0.91503 0.92256 0.92775 0.94935 0.95464 0.97933 0.98466 1.00180 1.00981 1.02897 1.03790 1.05295 1.07498 1.08529 1.09914 1.10557 1.12565 1.13831 1.14336 1.16740 1.17661 1.19718 1.21170 1.22002 1.23456 1.27460 1.30091 1.30388 1.33552 1.37729 1.40410 1.46314 1.50011 1.50717 1.56895 5.13225 5.19384 5.24086 7.51485 22.28152 22.30840 22.39542 22.52765 22.53678 22.54850 22.55289 22.56493 22.57164 22.62381 22.63720 22.64885 22.66433 22.67326 22.67705 22.68575 22.71727 22.76933 22.77874 22.78208 41.46398 191.77205 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 S O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.591510 -0.591349 -0.728301 0.513274 0.527548 -0.322437 0.460250 -0.410127 -0.380265 -0.354623 -0.395776 -0.212550 -0.393629 -0.222750 -0.236458 -0.249554 -0.241842 -0.830538 -0.244182 -0.237969 -0.245914 -0.221753 0.323348 0.233732 0.254979 0.247438 0.255056 0.305236 0.234149 0.228882 0.230612 0.227512 0.228436 0.227699 0.269276 0.233608 0.235550 0.230845 0.232155 0.228922 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 S O C C C C C C C C C C C C C C C C C C C C 0.591510 -0.591349 -0.404954 0.513274 0.527548 -0.322437 0.460250 -0.176394 -0.125287 -0.107184 -0.140720 0.092686 -0.159480 0.006132 -0.005845 -0.022042 -0.013406 -0.099955 -0.008632 -0.007124 -0.013759 0.007168 0.00000 -6.06516159e-01 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