Gaussian 09 GINC-KIMIK2022 CBGUSER 000279004 EM64L-G09RevD.01 23-Mar-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 322.27319999999975 0 1 AuxInfo=1/0/N:23,24,15,16,12,13,20,21,17,18,19,22,14,6,7,8,10,11,9,5,4,2,3,1/E:(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1,23.1/rA:39SO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;s6;s5;s1s8;s2s6s8;s3s7s9;s6;s7;s1;s12;s13s15;s14;s14;;s17s19;s18s19;s4s5;s19;s22;s12;s13;s5;s15;s16;s17;s18;s20;s21;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23282.inp" -scrdir="/scratch/" chk=000279004.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 000279004 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 32 16 16 16 14 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 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 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 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 1 1 2 3 4 5 5 5 6 6 6 7 7 8 8 9 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 19 20 21 22 23 23 23 24 24 24 9 14 10 11 22 8 22 27 7 10 12 11 13 9 10 11 15 25 16 26 17 18 16 28 29 20 30 21 31 20 21 23 32 33 24 34 35 36 37 38 39 1.7461 1.7634 1.2044 1.2113 1.2081 1.3997 1.4369 1.0301 1.4081 1.4903 1.3963 1.5051 1.3957 1.3547 1.5359 1.4752 1.4025 1.0932 1.4028 1.0939 1.3959 1.3967 1.3952 1.0904 1.0905 1.397 1.0892 1.3964 1.0972 1.4058 1.4053 1.4936 1.0876 1.0882 1.4957 1.1008 1.0986 1.0982 1.0989 1.101 1.1048 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 8 8 22 7 7 10 6 6 11 5 5 9 1 1 8 2 2 6 3 3 7 6 6 15 7 7 16 1 1 17 12 12 16 13 13 15 14 14 20 14 14 21 20 20 21 17 17 19 18 18 19 4 4 5 19 19 19 34 34 35 22 22 22 37 37 38 1 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 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 14 22 27 27 10 12 12 11 13 13 9 10 10 8 11 11 6 8 8 7 9 9 15 25 25 16 26 26 17 18 18 16 28 28 15 29 29 20 30 30 21 31 31 21 23 23 19 32 32 19 33 33 5 24 24 34 35 36 35 36 36 37 38 39 38 39 39 104.5834 123.5351 116.8863 119.1482 119.5639 120.3721 120.0228 120.4876 119.7533 119.7553 123.2722 118.2634 118.2633 120.2467 116.3885 123.3491 124.3288 121.5004 113.8876 121.6604 123.1195 115.1408 119.5766 119.8341 120.589 119.8708 119.492 120.6371 119.2263 119.3496 121.3103 120.1783 119.63 120.1908 120.2405 119.631 120.1285 119.2699 120.8542 119.8758 119.2658 120.3034 120.4281 119.6805 120.145 120.1707 120.2229 119.8008 119.9762 120.2497 119.6627 120.0876 120.6174 125.9598 113.4018 110.6059 112.3629 112.4727 107.0429 107.1278 106.9148 112.8812 112.3974 109.9314 107.7741 106.8372 106.6818 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 9 9 22 22 27 27 8 8 27 27 10 10 12 12 7 7 12 12 7 7 10 10 6 6 13 13 6 6 11 11 5 5 10 10 5 5 9 9 1 1 8 8 6 6 25 25 7 7 26 26 1 1 18 18 1 1 17 17 12 12 28 28 14 14 30 30 14 14 31 31 21 21 23 23 20 20 23 23 20 20 20 21 21 21 4 4 4 5 5 5 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 9 9 14 14 8 8 8 8 22 22 22 22 7 7 7 7 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 23 23 23 23 23 23 24 24 24 24 24 24 8 11 17 18 9 10 9 10 4 24 4 24 11 13 11 13 2 8 2 8 15 25 15 25 3 9 3 9 16 26 16 26 1 11 1 11 2 6 2 6 3 7 3 7 16 28 16 28 15 29 15 29 20 30 20 30 21 31 21 31 13 29 13 29 19 32 19 32 19 33 19 33 17 32 17 32 18 33 18 33 34 35 36 34 35 36 37 38 39 37 38 39 -113.3148 68.0817 101.0888 -82.7382 156.7361 -28.5123 -15.6546 159.097 -9.9871 171.5823 162.2412 -16.1895 -3.6345 177.0796 178.6976 -0.5882 -146.267 27.6811 31.4092 -154.6428 -0.2642 179.5579 -177.9213 1.9008 165.9244 -17.2186 -14.7898 162.0673 0.9203 -178.9523 -178.3708 1.7566 8.3444 -173.1532 -166.4072 12.0952 -33.065 152.7959 141.9537 -32.1854 8.081 -168.7248 -170.4747 12.7194 0.7842 -179.5529 -179.0365 0.6265 -0.4046 179.7013 179.4665 -0.4276 175.7242 -4.1765 -0.3712 179.728 -175.9052 4.6966 0.1856 -179.2127 -0.4531 179.4404 179.8858 -0.2206 0.3263 -179.7478 -179.772 0.1539 0.0452 179.9698 179.4427 -0.6327 -0.1021 179.9721 -179.4041 0.6701 -0.0856 179.9901 179.2162 -0.7081 90.1481 -150.296 -29.589 -89.1504 30.4055 151.1125 -114.4748 123.3645 4.6987 63.8566 -58.3041 -176.9698 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 234 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 39 39 39 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= 15931 NPrTT= 81551 LenC2= 13588 LenP2D= 42183. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 2.40D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00060 0.00468 0.00623 0.00876 0.00905 0.01317 0.01471 0.01531 0.01544 0.01627 0.01755 0.01791 0.01853 0.01996 0.02030 0.02069 0.02078 0.02083 0.02090 0.02100 0.02105 0.02114 0.02117 0.02124 0.02130 0.02144 0.02166 0.02394 0.02966 0.03782 0.04556 0.05093 0.07050 0.07153 0.07280 0.07449 0.15101 0.15324 0.15872 0.15936 0.15989 0.15999 0.16000 0.16000 0.16000 0.16002 0.16003 0.16006 0.16068 0.16104 0.16310 0.21163 0.21929 0.22001 0.22444 0.22625 0.23143 0.23268 0.23865 0.24199 0.24478 0.24774 0.24905 0.24981 0.25001 0.25086 0.25288 0.25604 0.26562 0.28228 0.29484 0.29936 0.31567 0.32687 0.32784 0.33159 0.33216 0.33573 0.33612 0.33849 0.33866 0.33925 0.34012 0.34366 0.34442 0.34757 0.34768 0.34947 0.35016 0.35097 0.35255 0.36479 0.39972 0.41054 0.41677 0.41710 0.41780 0.42869 0.44495 0.45109 0.45605 0.45681 0.45810 0.46193 0.46277 0.46730 0.48243 0.52699 0.82610 0.97917 1.00719 RFO step: Lambda=-7.68013663D-09. 1 2 0.00105872 0.00000089 0.00000077 0.00000003 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 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 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 3.48308 3.51407 2.38905 2.40305 2.37131 2.64516 2.69071 1.94022 2.68734 2.81481 2.67439 2.83520 2.67242 2.62207 2.86538 2.80422 2.66587 2.06835 2.66685 2.06817 2.66764 2.66592 2.67840 2.06936 2.06958 2.67043 2.06958 2.66897 2.06580 2.68185 2.68254 2.86955 2.07216 2.07217 2.87487 2.09283 2.08660 2.08605 2.08794 2.08964 2.07886 1.77063 2.18278 2.01906 2.04746 2.10019 2.09577 2.08653 2.10664 2.09008 2.08611 2.12919 2.05443 2.08927 2.08976 2.06290 2.13039 2.13629 2.10715 2.03679 2.11518 2.12152 2.04583 2.09265 2.06967 2.12087 2.09494 2.06518 2.12305 2.09757 2.07852 2.10618 2.09549 2.09392 2.09377 2.09728 2.09284 2.09305 2.08385 2.09971 2.09960 2.08168 2.09001 2.11110 2.06383 2.11031 2.10894 2.11383 2.08224 2.08712 2.11687 2.08072 2.08550 2.13754 2.16357 1.98207 1.93593 1.94618 1.94773 1.87121 1.87298 1.88634 1.97075 1.90150 1.90798 1.87980 1.91206 1.88995 -2.03309 1.12569 1.31297 -1.87413 2.54652 -0.74932 -0.30968 2.67767 -0.15723 2.98830 2.69478 -0.44287 -0.00730 3.10559 -3.10855 0.00433 -2.79535 0.26419 0.30612 -2.91753 -0.01618 3.12679 -3.11775 0.02522 3.02318 -0.15684 -0.08977 3.01340 0.01010 -3.12612 3.12332 -0.01289 0.07601 -3.08346 -2.90835 0.21537 -0.30058 2.92161 2.69043 -0.37056 -0.00701 -3.11003 -3.13099 0.04918 0.01361 -3.13052 -3.12940 0.00966 -0.01271 3.13461 3.12332 -0.01255 3.09639 -0.05413 0.00103 3.13370 -3.08520 0.08614 0.01066 -3.10119 0.00082 3.13670 -3.13824 -0.00237 -0.01352 3.13064 3.13700 -0.00203 -0.01025 -3.13701 3.10123 -0.02554 0.01383 -3.13034 -3.11280 0.02622 -0.00184 3.12488 3.12480 -0.03166 1.61104 -2.58792 -0.47643 -1.51520 0.56901 2.68051 -2.55207 1.64339 -0.41885 0.58552 -1.50221 2.71874 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00008 0.00002 0.00008 0.00002 0.00001 -0.00003 0.00001 -0.00003 -0.00008 -0.00002 -0.00009 -0.00003 -0.00001 0.00003 0.00000 0.00004 -0.00003 -0.00009 0.00004 -0.00002 0.00001 0.00007 -0.00006 -0.00001 0.00003 -0.00003 0.00009 0.00003 -0.00002 -0.00001 0.00002 0.00003 0.00000 -0.00001 -0.00004 -0.00004 0.00001 -0.00005 0.00005 0.00000 0.00005 0.00002 0.00000 -0.00003 0.00001 0.00002 0.00000 0.00001 -0.00006 -0.00001 -0.00001 0.00005 -0.00005 -0.00001 -0.00002 0.00001 0.00002 -0.00003 0.00000 -0.00005 0.00004 0.00000 0.00005 0.00002 0.00102 0.00099 0.00098 0.00100 0.00098 0.00096 -0.00036 -0.00036 -0.00032 -0.00040 -0.00040 -0.00036 0.00003 -0.00001 -0.00004 0.00000 0.00003 0.00000 -0.00008 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00004 0.00004 0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00004 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00005 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0.00002 -0.00001 -0.00004 -0.00002 -0.00005 0.00001 0.00001 0.00000 0.00000 -0.00006 -0.00002 -0.00001 0.00003 -0.00004 -0.00001 -0.00001 0.00002 0.00000 -0.00003 -0.00002 -0.00005 0.00004 0.00002 0.00006 0.00004 0.00132 0.00129 0.00128 0.00130 0.00127 0.00126 -0.00047 -0.00046 -0.00045 -0.00044 -0.00044 -0.00042 3.48312 3.51406 2.38901 2.40306 2.37134 2.64516 2.69064 1.94024 2.68733 2.81481 2.67440 2.83519 2.67243 2.62204 2.86541 2.80425 2.66586 2.06835 2.66684 2.06817 2.66762 2.66596 2.67841 2.06936 2.06958 2.67045 2.06958 2.66895 2.06580 2.68183 2.68255 2.86955 2.07216 2.07218 2.87488 2.09283 2.08661 2.08604 2.08795 2.08965 2.07885 1.77060 2.18284 2.01899 2.04753 2.10018 2.09577 2.08653 2.10663 2.09008 2.08612 2.12911 2.05450 2.08927 2.08978 2.06291 2.13036 2.13632 2.10716 2.03676 2.11518 2.12150 2.04584 2.09264 2.06967 2.12087 2.09494 2.06517 2.12306 2.09764 2.07848 2.10616 2.09549 2.09392 2.09377 2.09728 2.09284 2.09304 2.08386 2.09971 2.09958 2.08170 2.08998 2.11111 2.06382 2.11033 2.10894 2.11384 2.08222 2.08713 2.11687 2.08072 2.08550 2.13755 2.16355 1.98208 1.93594 1.94617 1.94773 1.87119 1.87300 1.88634 1.97076 1.90147 1.90798 1.87982 1.91207 1.88995 -2.03277 1.12595 1.31423 -1.87287 2.54686 -0.74910 -0.30956 2.67767 -0.15723 2.98828 2.69498 -0.44270 -0.00729 3.10560 -3.10856 0.00433 -2.79524 0.26432 0.30624 -2.91739 -0.01615 3.12678 -3.11774 0.02520 3.02316 -0.15689 -0.08980 3.01334 0.01008 -3.12611 3.12331 -0.01288 0.07601 -3.08339 -2.90822 0.21556 -0.30067 2.92150 2.69022 -0.37080 -0.00703 -3.11001 -3.13107 0.04913 0.01358 -3.13053 -3.12940 0.00968 -0.01270 3.13462 3.12331 -0.01256 3.09645 -0.05412 0.00110 3.13372 -3.08521 0.08610 0.01064 -3.10124 0.00084 3.13671 -3.13824 -0.00237 -0.01358 3.13062 3.13699 -0.00200 -0.01029 -3.13702 3.10122 -0.02551 0.01384 -3.13037 -3.11282 0.02616 -0.00180 3.12490 3.12487 -0.03162 1.61236 -2.58663 -0.47514 -1.51390 0.57029 2.68178 -2.55253 1.64292 -0.41929 0.58508 -1.50265 2.71832 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.004044 0.001059 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.093950e-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 1 1 2 3 4 5 5 5 6 6 6 7 7 8 8 9 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 19 20 21 22 23 23 23 24 24 24 9 14 10 11 22 8 22 27 7 10 12 11 13 9 10 11 15 25 16 26 17 18 16 28 29 20 30 21 31 20 21 23 32 33 24 34 35 36 37 38 39 1.8432 1.8596 1.2642 1.2716 1.2548 1.3998 1.4239 1.0267 1.4221 1.4895 1.4152 1.5003 1.4142 1.3875 1.5163 1.4839 1.4107 1.0945 1.4112 1.0944 1.4117 1.4107 1.4174 1.0951 1.0952 1.4131 1.0952 1.4124 1.0932 1.4192 1.4195 1.5185 1.0965 1.0965 1.5213 1.1075 1.1042 1.1039 1.1049 1.1058 1.1001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 8 8 22 7 7 10 6 6 11 5 5 9 1 1 8 2 2 6 3 3 7 6 6 15 7 7 16 1 1 17 12 12 16 13 13 15 14 14 20 14 14 21 20 20 21 17 17 19 18 18 19 4 4 5 19 19 19 34 34 35 22 22 22 37 37 38 1 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 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 14 22 27 27 10 12 12 11 13 13 9 10 10 8 11 11 6 8 8 7 9 9 15 25 25 16 26 26 17 18 18 16 28 28 15 29 29 20 30 30 21 31 31 21 23 23 19 32 32 19 33 33 5 24 24 34 35 36 35 36 36 37 38 39 38 39 39 101.4497 125.0643 115.6834 117.311 120.3318 120.0788 119.5494 120.7013 119.7529 119.5255 121.9936 117.7101 119.7066 119.7344 118.1955 122.0625 122.4006 120.7308 116.6993 121.1909 121.554 117.2173 119.8997 118.5835 121.5167 120.0314 118.3259 121.642 120.1819 119.0906 120.6754 120.0626 119.9728 119.9645 120.1655 119.911 119.9226 119.3957 120.3043 120.298 119.2717 119.7487 120.9572 118.2488 120.9121 120.8335 121.1133 119.3033 119.5832 121.2878 119.2167 119.4901 122.4719 123.9635 113.5642 110.9207 111.5081 111.5965 107.2126 107.3137 108.0791 112.9158 108.9481 109.3194 107.7048 109.5529 108.2862 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 9 9 22 22 27 27 8 8 27 27 10 10 12 12 7 7 12 12 7 7 10 10 6 6 13 13 6 6 11 11 5 5 10 10 5 5 9 9 1 1 8 8 6 6 25 25 7 7 26 26 1 1 18 18 1 1 17 17 12 12 28 28 14 14 30 30 14 14 31 31 21 21 23 23 20 20 23 23 20 20 20 21 21 21 4 4 4 5 5 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 22 22 22 22 22 9 9 14 14 8 8 8 8 22 22 22 22 7 7 7 7 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 23 23 23 23 23 23 24 24 24 24 24 8 11 17 18 9 10 9 10 4 24 4 24 11 13 11 13 2 8 2 8 15 25 15 25 3 9 3 9 16 26 16 26 1 11 1 11 2 6 2 6 3 7 3 7 16 28 16 28 15 29 15 29 20 30 20 30 21 31 21 31 13 29 13 29 19 32 19 32 19 33 19 33 17 32 17 32 18 33 18 33 34 35 36 34 35 36 37 38 39 37 38 -116.4877 64.4972 75.2274 -107.3798 145.9049 -42.9326 -17.7435 153.419 -9.0088 171.2167 154.3996 -25.3748 -0.418 177.9371 -178.1068 0.2483 -160.1617 15.1369 17.5393 -167.1621 -0.9268 179.1517 -178.6337 1.4448 173.2156 -8.986 -5.1432 172.6552 0.5785 -179.1133 178.953 -0.7388 4.3548 -176.6695 -166.636 12.3398 -17.2218 167.3959 154.1505 -21.2318 -0.4016 -178.1915 -179.3925 2.8177 0.7796 -179.3654 -179.3014 0.5537 -0.7281 179.5997 178.9533 -0.719 177.4103 -3.1013 0.0592 179.5477 -176.7688 4.9356 0.6108 -177.6848 0.0472 179.7194 -179.8078 -0.1356 -0.7749 179.3723 179.7367 -0.1162 -0.5872 -179.7375 177.6872 -1.4631 0.7925 -179.355 -178.3504 1.5021 -0.1056 179.0425 179.038 -1.8139 92.306 -148.2771 -27.2972 -86.8147 32.6021 153.5821 -146.2226 94.1591 -23.9982 33.548 -86.0703 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 322.27319999999975 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0.94191 0.84341 0.12872 0.21211 0.15418 1.17454 0.81411 0.79896 0.21896 0.81673 0.87604 0.79918 0.07641 0.07903 0.09762 1.17416 0.81431 0.72468 0.72288 0.91427 0.92807 0.90884 0.20109 0.23315 0.19743 1.17414 0.81430 0.72466 0.72075 0.92150 0.89731 0.94273 0.20210 0.18123 0.23542 0.51242 0.20645 0.51176 0.20554 0.48212 0.19844 0.51718 0.24073 0.51738 0.24107 0.51805 0.24197 0.50692 0.19934 0.51957 0.23971 0.51907 0.23716 0.50897 0.25176 0.51219 0.25827 0.51244 0.26009 0.50628 0.25158 0.50478 0.24054 0.50271 0.23161 -2.9162 -0.0934 2.3476 3.7449 -131.0788 -132.3178 -148.9316 -14.4111 1.1247 -12.7304 6.3639 5.1249 -11.4888 -14.4111 1.1247 -12.7304 41.9656 -13.2918 59.1952 -46.1607 -64.0266 94.8496 21.4845 -9.3973 10.1150 3.8577 -6218.3697 -3748.2085 -1238.6847 -603.1194 61.4192 -727.4710 130.5908 -3.2186 275.7741 -1743.0867 -1222.5582 -913.9418 37.9140 21.5419 -207.5783 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 0 322.27319999999975 AuxInfo=1/0/N:23,24,15,16,12,13,20,21,17,18,19,22,14,6,7,8,10,11,9,5,4,2,3,1/E:(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1,23.1/rA:39SO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;s6;s5;s1s8;s2s6s8;s3s7s9;s6;s7;s1;s12;s13s15;s14;s14;;s17s19;s18s19;s4s5;s19;s22;s12;s13;s5;s15;s16;s17;s18;s20;s21;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.152512 0.000000 3.068297 5.419859 0.000000 5.139649 2.849116 6.329759 0.000000 3.073070 2.838685 4.843714 2.349586 0.000000 4.755616 2.415587 3.693664 4.168663 3.817126 0.000000 4.242541 3.665330 2.417476 5.091400 4.307628 1.422081 0.000000 2.803472 2.420032 3.665243 2.908183 1.399759 2.558794 2.911654 0.000000 1.843169 3.621154 2.407089 4.153623 2.437760 2.913506 2.547460 1.387542 0.000000 4.209422 1.264231 4.207091 2.995085 2.496463 1.489531 2.525958 1.516292 2.511901 0.000000 2.860752 4.166303 1.271641 5.160019 3.805256 2.540068 1.500325 2.512636 1.483927 2.940333 0.000000 6.170390 2.890790 4.871171 4.812788 4.971477 1.415226 2.458157 3.851316 4.327743 2.510141 3.836247 0.000000 5.374628 4.847302 2.861269 6.337935 5.714862 2.453217 1.414183 4.321785 3.840277 3.819306 2.518356 2.833189 0.000000 1.859566 6.292698 3.236722 5.776600 4.236674 5.463929 4.721357 3.891666 2.866361 5.207890 3.386402 6.808549 5.592982 0.000000 6.990800 4.291040 5.100706 6.108916 6.224814 2.446102 2.831258 4.997735 5.188951 3.805652 4.331324 1.410717 2.451668 7.430107 0.000000 6.653360 5.097223 4.270471 6.768882 6.535622 2.826250 2.447271 5.185951 4.992652 4.315416 3.816446 2.449952 1.411234 6.903300 1.417350 0.000000 2.844336 6.432603 4.245217 5.313375 4.272120 5.768873 5.233686 4.149185 3.499063 5.423478 4.147021 7.021982 6.128417 1.411655 7.700649 7.308258 0.000000 2.828271 7.392592 3.249249 7.116985 5.548040 6.242665 5.240613 5.038257 3.819621 6.236143 3.884061 7.542417 5.827224 1.410745 7.952130 7.194119 2.452544 0.000000 4.697838 8.594972 5.100700 7.620860 6.680895 7.445574 6.576904 6.339208 5.419466 7.467061 5.523916 8.595903 7.041980 2.839446 8.944567 8.236328 2.466492 2.468256 0.000000 4.158916 7.639712 5.063065 6.364540 5.612389 6.774960 6.140041 5.441962 4.763885 6.601817 5.154394 7.929919 6.820182 2.438856 8.454910 7.955176 1.413133 2.825055 1.419172 0.000000 4.145924 8.463203 4.275345 7.925847 6.629643 7.187643 6.154337 6.145404 5.005659 7.285015 4.953173 8.399976 6.563072 2.435860 8.693358 7.862190 2.821595 1.412360 1.419538 2.436417 0.000000 4.370453 2.989531 6.064964 1.254841 1.423864 4.438345 5.201079 2.505341 3.705976 3.067955 4.960492 5.329332 6.560968 5.261525 6.656638 7.185265 4.955913 6.636743 7.388467 6.159387 7.569971 0.000000 6.215556 9.950885 6.409465 8.834072 8.098047 8.717067 7.830657 7.765665 6.884372 8.824832 6.889803 9.775525 8.142002 4.357771 10.013681 9.253042 3.859268 3.859605 1.518502 2.556179 2.555502 8.698596 0.000000 5.109843 4.181208 7.277491 2.453983 2.464497 5.888531 6.632116 3.802509 4.878207 4.457171 6.252807 6.761262 8.016809 6.074733 8.118123 8.670418 5.729650 7.467044 8.179597 6.912172 8.398092 1.521318 9.464193 0.000000 6.754921 2.580184 5.821112 4.551644 5.068217 2.164033 3.440115 4.176789 4.935752 2.694497 4.702131 1.094521 3.927415 7.498805 2.191439 3.451959 7.610734 8.355047 9.348376 8.562384 9.234108 5.176813 10.536367 6.521197 0.000000 5.416300 5.786122 2.516700 7.132191 6.305541 3.434570 2.160192 4.924877 4.159062 4.683980 2.694693 3.927256 1.094428 5.433222 3.453972 2.193141 6.092183 5.400888 6.659831 6.658294 6.047457 7.263272 7.693026 8.683761 5.021232 0.000000 2.573899 3.759726 4.936683 3.208255 1.026722 4.608821 4.880495 2.063786 2.612028 3.373620 4.088410 5.850410 6.274991 3.882241 7.050078 7.229831 4.030948 5.183445 6.434713 5.415844 6.313463 2.103106 7.880705 2.596849 6.018738 6.733445 0.000000 8.069782 4.967009 6.173372 6.786352 7.133476 3.438817 3.926306 5.973114 6.256102 4.683818 5.426350 2.175503 3.442523 8.498799 1.095057 2.181385 8.713860 9.019647 9.923980 9.424956 9.717215 7.437690 10.935855 8.872760 2.530016 4.361237 8.002778 0.000000 7.548028 6.170831 4.932693 7.818096 7.610488 3.921419 3.439100 6.251311 5.966875 5.410555 4.692262 3.440959 2.175401 7.672533 2.181031 1.095172 8.094356 7.812163 8.772409 8.621370 8.370644 8.263892 9.677974 9.755128 4.359137 2.531583 8.282453 2.510596 0.000000 2.974520 5.823299 4.711550 4.368886 3.544037 5.514784 5.252710 3.676847 3.398671 4.950259 4.315767 6.732111 6.299209 2.179996 7.565687 7.376067 1.095173 3.444484 3.457264 2.181260 3.916766 4.017035 4.736096 4.742016 7.181247 6.449035 3.372438 8.544301 8.246595 0.000000 2.938080 7.556476 2.962806 7.653525 5.882983 6.335661 5.234384 5.271448 3.941722 6.402740 3.828547 7.635856 5.737941 2.171565 7.982139 7.142027 3.438685 1.093175 3.460843 3.917698 2.185911 7.105628 4.740099 7.937382 8.494440 5.212033 5.486415 9.057827 7.716585 4.341441 0.000000 5.015742 7.995415 5.975618 6.381688 5.997381 7.261190 6.770152 5.953099 5.481574 7.039147 5.934880 8.325341 7.452696 3.429718 8.875795 8.478133 2.171672 3.921540 2.180134 1.096542 3.433254 6.304195 2.762921 6.990510 8.874482 7.375130 5.873798 9.787597 9.143413 2.502352 5.014037 0.000000 4.997705 9.356939 4.751512 8.971929 7.627352 7.935161 6.790983 7.068650 5.852678 8.151473 5.619567 9.107825 7.025985 3.426602 9.274331 8.318669 3.918092 2.170041 2.179458 3.432549 1.096547 8.618231 2.760071 9.457518 10.001271 6.364955 7.299841 10.281278 8.714378 5.013254 2.510120 4.343431 0.000000 6.664538 10.685398 7.195688 9.449788 8.632173 9.593760 8.729580 8.432872 7.558637 9.591591 7.691841 10.707431 9.113720 4.853028 11.010022 10.266627 4.364078 4.339715 2.175628 3.104761 3.064869 9.220123 1.107481 9.839632 11.443351 8.660577 8.305865 11.953392 10.719038 5.204512 5.178281 3.231628 3.163017 0.000000 6.710211 10.432460 6.450078 9.547495 8.757408 8.984167 7.975306 8.277312 7.293375 9.253774 7.084109 9.991951 8.105746 4.877232 10.083777 9.197463 4.609921 4.119571 2.180489 3.420662 2.731050 9.442366 1.104182 10.298543 10.826201 7.533132 8.573221 10.984253 9.508466 5.558131 4.829307 3.742207 2.534713 1.780299 0.000000 6.716107 9.984317 6.886951 8.668557 8.228957 8.788240 8.011248 7.928653 7.193661 8.901045 7.221249 9.755723 8.313333 4.879380 9.991424 9.315408 4.109628 4.622551 2.181371 2.712547 3.437327 8.668053 1.103890 9.452651 10.460889 7.955455 8.110280 10.856639 9.735525 4.811134 5.575505 2.500971 3.766330 1.781221 1.787264 0.000000 4.671993 4.882399 7.194560 3.303906 2.622857 6.371973 6.920265 4.018534 4.846805 4.970151 6.304529 7.395792 8.320468 5.642054 8.713807 9.120853 5.355235 7.004166 7.769677 6.550165 7.943335 2.200954 9.065952 1.104892 7.281034 8.874899 2.308684 9.545627 10.197588 4.428802 7.461971 6.687990 8.986403 9.340326 9.927879 9.141846 0.000000 5.667622 4.088398 7.741605 2.999772 2.934401 6.104894 6.964168 4.191224 5.342560 4.622707 6.677286 6.880286 8.350260 6.855535 8.276544 8.927053 6.660634 8.215441 9.124954 7.901243 9.240128 2.151670 10.453844 1.105792 6.530556 9.072824 3.095151 8.977279 10.021138 5.721347 8.578205 8.039380 10.274699 10.840014 11.255402 10.480618 1.785128 0.000000 5.955945 4.853253 8.073095 2.622164 3.358091 6.544255 7.339116 4.619435 5.708463 5.173666 7.038950 7.308862 8.683462 6.694180 8.651059 9.264295 6.137991 8.103068 8.522818 7.180293 8.906724 2.152198 9.702721 1.100087 6.994256 9.374760 3.555584 9.343389 10.333251 5.079156 8.675951 7.089864 9.989882 10.056199 10.590047 9.578820 1.801266 1.787830 0.000000 0.2769349 0.1612757 0.1198673 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= 263 263 263 263 263 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 15931 NPrTT= 81551 LenC2= 13473 LenP2D= 41612. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 2.19D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 262 263 263 263 263 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1409.63576865849 -1409.43504424652 0.200724411975 -1409.94163270932 -0.506588462797 -1410.03988845993 -0.098255750612 -1410.10028294187 -0.060394481938 -1410.10312447641 -0.002841534548 -1410.10380566261 -0.000681186200 -1410.10388175095 -0.000076088334 -1410.10391433604 -0.000032585093 -1410.10391754914 -0.000003213100 -1410.10403657670 -0.000119027563 -1410.10403602382 0.000000552887 -1410.10403695359 -0.000000929772 -1410.10403709663 -0.000000143047 -1410.10403715757 -0.000000060933 -1410.10403716022 -0.000000002651 -1410.10403716055 -0.000000000334 -1410.10403716060 -0.000000000048 -1410.10403716055 0.000000000048 -1410.10403716 19 1.405622424549e+03 -7.495524743261e+03 2.585029130983e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114867. IVT= 253816 IEndB= 253816 NGot= 939524096 MDV= 187267910 LenX= 187267910 LenY= 187190185 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.14733701e+00 -3.67533637e-02 9.23612843e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 8 8 8 7 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 -0.019825581 0.021602047 -0.050723047 0.048910843 0.061317163 -0.022051243 -0.028298101 -0.072544514 -0.029712918 0.045399434 0.002371671 0.053301741 0.003867093 0.001672235 -0.005330754 -0.003723340 0.007495987 -0.002470089 -0.008105943 0.001002692 -0.004839347 0.010976545 0.024846832 0.015465838 0.012150696 -0.016024549 0.004009820 -0.049723143 -0.058298050 0.015287907 0.040252206 0.064798501 0.032424432 0.009284627 0.007089072 0.003002780 -0.000576039 -0.012620521 0.000409387 -0.005340668 -0.008446767 0.010631250 0.009623564 0.006905966 0.006097749 -0.000500506 -0.012995154 0.001529568 -0.004422370 0.007718846 0.003125407 0.003793909 -0.013949794 -0.005760920 -0.003153945 -0.002538762 0.005962564 -0.001907382 0.000775316 0.002005750 0.000334619 -0.002187156 0.000723040 -0.040899036 -0.014090070 -0.045614286 -0.007739798 -0.005762335 0.007934559 -0.002822653 0.020956170 -0.001029644 -0.000385212 0.001387416 -0.000751839 -0.001165958 0.000253235 -0.001017708 0.002333406 -0.001249852 0.001058505 0.002508676 -0.000171879 0.002195339 0.001326880 -0.002611272 0.001544461 0.001177182 0.003808733 -0.001548464 -0.001811614 0.003109211 0.000468227 -0.003519839 0.002627684 0.003825776 -0.000338575 -0.005112668 0.000992487 -0.004458276 -0.001399974 -0.001133402 0.001699858 -0.003627288 0.000065610 -0.001094740 0.003356176 0.002408973 -0.004434235 -0.003398870 0.000157354 0.000040417 -0.002473013 -0.003284858 0.000566999 -0.003592468 0.000639995 0.072544514 0.019076405 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1410.13341433182 -1410.13345683469 -0.000042502875 -1410.13361430681 -0.000157472112 -1410.13359918389 0.000015122921 -1410.13361508464 -0.000015900753 -1410.13361549658 -0.000000411939 -1410.13361572690 -0.000000230325 -1410.13361573380 -0.000000006894 -1410.13361573410 -0.000000000301 -1410.13361573424 -0.000000000139 -1410.13361573428 -0.000000000045 -1410.13361573429 -0.000000000013 -1410.13361573 12 1.404107489292e+03 -7.419960252932e+03 2.548190327812e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114867. IVT= 253816 IEndB= 253816 NGot= 939524096 MDV= 187267910 LenX= 187267910 LenY= 187190185 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 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 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 V V V V V V V -88.105758 -18.774015 -18.765074 -18.755457 -14.057229 -10.024399 -10.011257 -10.003694 -9.990108 -9.961981 -9.944014 -9.939683 -9.939395 -9.931110 -9.930585 -9.928486 -9.927158 -9.925850 -9.918935 -9.914662 -9.914097 -9.912909 -9.911230 -9.898665 -7.706764 -5.730240 -5.725182 -5.715629 -0.976795 -0.963292 -0.958063 -0.882123 -0.808644 -0.793389 -0.768153 -0.730778 -0.710010 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5.251767 7.515833 22.239246 22.303297 22.395725 22.452080 22.517479 22.544366 22.559871 22.564798 22.584627 22.595884 22.606982 22.617809 22.650395 22.671926 22.682253 22.693690 22.741088 22.769241 22.776264 31.486410 41.525071 41.541059 41.561567 191.778807 121.096053 29.116530 29.116791 29.117005 22.044337 15.958802 15.954381 15.954625 15.954375 15.953385 15.956025 15.951962 15.952095 15.955594 15.955701 15.954061 15.954057 15.956769 15.954946 15.954803 15.954874 15.955050 15.955005 15.956094 18.392926 17.452721 17.460780 17.472973 2.455838 2.639981 2.606801 2.121071 1.567559 1.545781 1.699289 1.713134 1.619955 1.690473 1.605397 1.610677 1.728194 1.758178 1.676629 1.634884 1.672739 1.503117 1.543715 1.482354 1.466541 1.655586 1.467463 1.398409 1.422787 1.575411 1.441963 1.281046 1.348500 1.338861 1.332171 1.200379 1.275061 1.700491 1.282301 1.109396 1.808103 1.556744 1.885989 1.646939 1.894991 1.338341 1.173201 1.525516 1.372473 1.395838 1.470781 1.423253 1.359768 1.670650 1.858781 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2.280347 2.568247 2.496481 2.402795 2.213672 2.664995 2.396760 2.527705 2.308235 2.504343 2.514830 2.367804 2.438614 2.601868 2.638798 2.547366 2.392486 2.492009 2.813015 2.604339 3.091834 2.783312 2.909525 2.761527 2.671663 2.921537 2.853278 3.011107 3.068950 2.966982 2.886529 2.882774 2.877666 2.828868 2.990090 2.908578 2.768858 2.613150 2.700268 2.675383 2.853450 2.983373 2.916066 2.688392 2.922206 2.713520 2.827661 2.998103 2.793438 2.812356 2.804603 2.553768 2.764797 2.726744 3.353163 2.921523 3.480707 5.117413 5.153130 5.240015 13.881751 13.841594 13.861425 29.811314 57.415902 57.407498 57.405416 57.410614 57.407814 57.406164 57.402756 57.408442 57.411499 57.391813 57.399174 57.395081 57.384084 57.397153 57.395221 57.399150 57.394207 57.382396 57.382632 80.073007 105.846231 105.844070 105.841078 495.355240 1.404107489292D+03 PT8518.500S 2018-03-23T06:54:03.000+01:00 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 S O O O N 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 0.287702 -0.103649 -0.173197 -0.176124 -0.466051 0.315717 0.266229 0.534127 -0.719068 -0.139299 0.107951 -0.380213 -0.379868 -0.210509 -0.224334 -0.226279 -0.257000 -0.199754 0.475536 -0.389306 -0.401928 0.248424 -0.818865 -0.814131 0.281132 0.282697 0.319440 0.242090 0.241546 0.239975 0.293737 0.240723 0.243778 0.239268 0.229535 0.227472 0.242135 0.254681 0.265681 0.00000 -10.02440 -10.01126 -10.00369 -9.99011 -9.96198 -9.94401 -9.93968 -9.93940 -9.93111 -9.93059 -9.92849 -9.92716 -9.92585 -9.91894 -9.91466 -9.91410 -9.91291 -9.91123 -9.89867 -7.70676 -5.73024 -5.72518 -5.71563 -0.97680 -0.96329 -0.95806 -0.88212 -0.80864 -0.79339 -0.76815 -0.73078 -0.71001 -0.70512 -0.69138 -0.68374 -0.66662 -0.63253 -0.61215 -0.59711 -0.57073 -0.55764 -0.55658 -0.52762 -0.52163 -0.50987 -0.48005 -0.46320 -0.44724 -0.43799 -0.43527 -0.42379 -0.41741 -0.41143 -0.40930 -0.40103 -0.39895 -0.38693 -0.38263 -0.37941 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0.58718 0.59873 0.60198 0.61231 0.61600 0.62511 0.63169 0.64638 0.65988 0.66749 0.68635 0.68953 0.71886 0.72315 0.73758 0.75353 0.76619 0.77690 0.78388 0.79824 0.81403 0.82400 0.82801 0.85237 0.87178 0.88326 0.88763 0.90047 0.91009 0.92459 0.93876 0.94323 0.95816 0.96885 0.98046 0.98672 0.99191 1.00321 1.03074 1.03395 1.04784 1.05252 1.06709 1.07462 1.08086 1.09451 1.10861 1.13012 1.13047 1.13702 1.16452 1.17706 1.20126 1.20952 1.22345 1.23680 1.26465 1.29831 1.33356 1.44528 1.45841 1.47094 1.64210 1.69371 1.73679 5.14218 5.18639 5.25177 7.51583 22.23925 22.30330 22.39572 22.45208 22.51748 22.54437 22.55987 22.56480 22.58463 22.59588 22.60698 22.61781 22.65040 22.67193 22.68225 22.69369 22.74109 22.76924 22.77626 31.48641 41.52507 41.54106 41.56157 191.77881 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 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74104 1.22735 0.97806 1.00713 1.07178 0.88443 1.78945 1.80839 1.79753 0.21227 0.20906 0.21136 0.58587 0.83067 0.68365 0.30391 0.80580 0.62619 1.13257 0.85908 0.98074 0.87481 1.24001 1.11372 0.99914 0.35489 0.25499 0.34499 1.13255 0.85911 0.97774 0.87437 1.19741 1.11641 1.04245 0.37370 0.26019 0.36083 1.13254 0.85915 0.97808 0.86030 1.03265 1.30820 1.03100 0.33338 0.43174 0.23888 1.15918 0.83106 0.82641 0.74975 1.06551 0.98275 1.06454 0.33189 0.14099 0.29066 1.17433 0.81375 0.75235 0.48174 0.89433 0.90367 0.81909 -0.03186 -0.25741 0.14128 1.17435 0.81375 0.75331 0.47997 0.86902 0.92751 0.81256 0.00530 -0.22511 0.12011 1.17442 0.81380 0.76358 0.37478 0.88201 0.87470 0.79562 -0.20291 -0.10898 0.13264 1.17442 0.81376 0.72745 0.74460 0.82378 0.91779 0.82444 0.11485 0.31260 0.21538 1.17456 0.81368 0.78654 0.38930 0.87714 0.87464 0.73548 0.16734 0.09516 0.19851 1.17455 0.81368 0.78603 0.35316 0.85873 0.87528 0.75789 0.01472 0.11684 0.12989 1.17439 0.81397 0.75632 0.56273 0.87002 0.95653 0.78046 0.11287 0.16365 0.17546 1.17439 0.81398 0.75584 0.56160 0.87887 0.94913 0.78045 0.10247 0.17349 0.17701 1.17445 0.81400 0.74197 0.60048 0.81443 0.90092 0.84395 0.19046 0.02851 0.06180 1.17443 0.81413 0.75786 0.53624 0.89515 0.91055 0.79399 0.17398 -0.04681 0.21436 1.17443 0.81412 0.75796 0.53704 0.87606 0.93455 0.78753 0.06777 0.08512 0.18932 1.17442 0.81404 0.75667 0.51651 0.81672 0.92565 0.86236 0.11929 0.21465 0.00634 1.17443 0.81403 0.75975 0.52866 0.81825 0.89356 0.89032 0.10831 0.03356 0.20347 1.17445 0.81406 0.76064 0.38926 0.80699 0.89547 0.86122 0.08274 -0.16367 -0.06791 1.17440 0.81406 0.75296 0.54282 0.82427 0.89979 0.88577 0.18748 0.07763 0.22030 1.17440 0.81406 0.75316 0.54474 0.82395 0.92025 0.86607 0.17705 0.21213 0.08640 1.17462 0.81414 0.79854 0.25253 0.76650 0.86047 0.82687 0.10964 0.09696 0.06776 1.17419 0.81433 0.72368 0.73043 0.90538 0.92224 0.90467 0.19694 0.22915 0.20204 1.17418 0.81432 0.72604 0.71923 0.91589 0.89236 0.93450 0.19828 0.17357 0.22913 0.51010 0.20347 0.50972 0.20199 0.48382 0.19517 0.51463 0.24466 0.51477 0.24488 0.51411 0.24391 0.51188 0.22161 0.51534 0.24962 0.51522 0.24975 0.50636 0.25570 0.50945 0.26203 0.50999 0.26290 0.50798 0.27141 0.50122 0.23441 0.50469 0.23612 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 S O O O N 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 0.226069 -0.154938 -0.194765 -0.205913 -0.442729 0.308720 0.269246 0.500318 -0.669064 -0.112343 0.119229 -0.366394 -0.367234 -0.170987 -0.223873 -0.223881 -0.206655 -0.224334 0.446743 -0.379491 -0.372216 0.231971 -0.803063 -0.777482 0.286423 0.288292 0.321009 0.240708 0.240356 0.241984 0.266511 0.235032 0.235026 0.237932 0.228516 0.227105 0.220610 0.264373 0.259191 0.00000 -8.37842469e-01 -4.10711395e-01 3.08151319e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1296 -1.0439 0.7832 2.4977 -126.3877 -138.2755 -145.3781 -10.9358 1.2970 -14.6356 10.2927 -1.5951 -8.6976 -10.9358 1.2970 -14.6356 74.7391 -36.0272 32.5579 -42.0759 -85.5113 86.5691 13.6768 -14.0467 -20.5384 -2.8191 -6469.8042 -3966.7710 -1253.3451 -579.6244 24.8442 -743.7338 94.3623 -78.2990 289.4845 -1755.7073 -1263.9450 -926.0591 33.3276 12.4255 -210.9384 0 -1410.1336157 5.777E-9 6.436E-6 7.6523679,-1.1858893,-6.4664786,-8.1305239,0.9642518,-10.8812219 C01 [X(C19H15N1O3S1)] -0.8378425 -0.4107114 0.3081513 @ -0.000009122 0.000008883 -0.000007895 -0.000006124 -0.000013286 -0.000000813 -0.000001637 -0.000005304 0.000000427 -0.000001731 0.000002096 -0.000007771 0.000010513 0.000000221 0.000007107 0.000004483 -0.000000645 -0.000000295 -0.000008950 -0.000001656 -0.000008108 -0.000007036 -0.000002845 -0.000002465 0.000015802 0.000002925 0.000009925 0.000005060 0.000001448 -0.000000203 -0.000001378 0.000007334 0.000002007 -0.000000421 -0.000004704 0.000001989 0.000004508 -0.000005464 0.000007713 -0.000003910 0.000005931 0.000018926 -0.000001064 -0.000000158 -0.000003198 -0.000006030 -0.000003506 -0.000002851 0.000006988 0.000007925 -0.000018746 -0.000003757 -0.000015874 0.000005216 -0.000001604 0.000016814 0.000009113 0.000000558 -0.000013084 0.000013627 -0.000005581 0.000010153 -0.000009620 0.000013630 -0.000012059 -0.000011197 -0.000003431 0.000010065 0.000004771 -0.000003128 0.000002378 0.000000849 0.000001302 -0.000003787 -0.000003261 -0.000002396 -0.000001578 -0.000000425 -0.000004080 -0.000005031 -0.000002792 -0.000000694 -0.000004855 -0.000000554 -0.000001902 -0.000002103 0.000002060 0.000000547 0.000000480 0.000000637 -0.000000930 0.000002180 0.000000725 0.000000799 0.000005626 -0.000001617 -0.000003118 0.000002457 0.000002577 0.000000281 -0.000002699 -0.000001312 0.000001949 0.000004852 0.000008317 -0.000005059 0.000008901 -0.000002359 0.000005430 -0.000000533 -0.000001868 0.000006135 -0.000001042 -0.000003089 0.000005097 -0.000000457 -0.000005546 322.27319999999975 AuxInfo=1/0/N:23,24,15,16,12,13,20,21,17,18,19,22,14,6,7,8,10,11,9,5,4,2,3,1/E:(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1,23.1/rA:39SO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;s6;s5;s1s8;s2s6s8;s3s7s9;s6;s7;s1;s12;s13s15;s14;s14;;s17s19;s18s19;s4s5;s19;s22;s12;s13;s5;s15;s16;s17;s18;s20;s21;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000279004 EM64L-G09RevD.01 23-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C19H15NO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 322.27319999999975 0 1 AuxInfo=1/0/N:23,24,15,16,12,13,20,21,17,18,19,22,14,6,7,8,10,11,9,5,4,2,3,1/E:(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1,23.1/rA:39SO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;s6;s5;s1s8;s2s6s8;s3s7s9;s6;s7;s1;s12;s13s15;s14;s14;;s17s19;s18s19;s4s5;s19;s22;s12;s13;s5;s15;s16;s17;s18;s20;s21;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24225.inp" -scrdir="/scratch/" chk=000279004-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 000279004 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 32 16 16 16 14 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 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 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 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| 0.000085 0.000030 0.101340 0.027729 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.789306e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2057.5287450301 278 648 278 88 88 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 39 39 39 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 0 322.27319999999975 AuxInfo=1/0/N:23,24,15,16,12,13,20,21,17,18,19,22,14,6,7,8,10,11,9,5,4,2,3,1/E:(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1,23.1/rA:39SO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;s6;s5;s1s8;s2s6s8;s3s7s9;s6;s7;s1;s12;s13s15;s14;s14;;s17s19;s18s19;s4s5;s19;s22;s12;s13;s5;s15;s16;s17;s18;s20;s21;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.152512 0.000000 3.068297 5.419860 0.000000 5.139649 2.849116 6.329760 0.000000 3.073070 2.838685 4.843715 2.349586 0.000000 4.755616 2.415587 3.693665 4.168663 3.817127 0.000000 4.242541 3.665331 2.417476 5.091401 4.307629 1.422082 0.000000 2.803472 2.420031 3.665243 2.908182 1.399760 2.558794 2.911654 0.000000 1.843168 3.621154 2.407089 4.153624 2.437761 2.913507 2.547461 1.387543 0.000000 4.209421 1.264232 4.207091 2.995086 2.496464 1.489531 2.525958 1.516291 2.511900 0.000000 2.860751 4.166303 1.271641 5.160020 3.805256 2.540069 1.500326 2.512636 1.483926 2.940333 0.000000 6.170389 2.890790 4.871170 4.812788 4.971478 1.415225 2.458157 3.851315 4.327743 2.510141 3.836247 0.000000 5.374628 4.847303 2.861269 6.337935 5.714862 2.453217 1.414183 4.321785 3.840277 3.819306 2.518356 2.833189 0.000000 1.859566 6.292698 3.236721 5.776601 4.236674 5.463929 4.721357 3.891666 2.866361 5.207889 3.386402 6.808549 5.592981 0.000000 6.990800 4.291041 5.100706 6.108916 6.224815 2.446102 2.831258 4.997735 5.188951 3.805653 4.331325 1.410717 2.451668 7.430107 0.000000 6.653360 5.097224 4.270471 6.768882 6.535623 2.826250 2.447271 5.185951 4.992653 4.315416 3.816446 2.449952 1.411235 6.903300 1.417349 0.000000 2.844336 6.432603 4.245217 5.313375 4.272120 5.768874 5.233687 4.149186 3.499064 5.423478 4.147022 7.021982 6.128418 1.411656 7.700650 7.308258 0.000000 2.828270 7.392592 3.249249 7.116985 5.548040 6.242666 5.240614 5.038258 3.819620 6.236142 3.884061 7.542417 5.827224 1.410744 7.952131 7.194119 2.452545 0.000000 4.697838 8.594972 5.100700 7.620860 6.680895 7.445574 6.576904 6.339208 5.419466 7.467061 5.523916 8.595903 7.041979 2.839447 8.944567 8.236328 2.466493 2.468256 0.000000 4.158916 7.639712 5.063065 6.364540 5.612389 6.774960 6.140042 5.441963 4.763885 6.601817 5.154394 7.929919 6.820182 2.438856 8.454910 7.955177 1.413133 2.825056 1.419172 0.000000 4.145924 8.463203 4.275345 7.925847 6.629643 7.187643 6.154337 6.145404 5.005659 7.285014 4.953173 8.399975 6.563071 2.435859 8.693358 7.862191 2.821595 1.412360 1.419538 2.436417 0.000000 4.370452 2.989531 6.064964 1.254842 1.423864 4.438345 5.201080 2.505340 3.705976 3.067956 4.960492 5.329332 6.560969 5.261524 6.656638 7.185265 4.955912 6.636743 7.388468 6.159386 7.569970 0.000000 6.215555 9.950886 6.409465 8.834073 8.098047 8.717067 7.830657 7.765665 6.884372 8.824831 6.889802 9.775525 8.142002 4.357771 10.013681 9.253043 3.859268 3.859606 1.518502 2.556180 2.555503 8.698596 0.000000 5.109843 4.181208 7.277491 2.453983 2.464497 5.888531 6.632117 3.802509 4.878208 4.457171 6.252807 6.761262 8.016809 6.074734 8.118124 8.670419 5.729650 7.467044 8.179597 6.912171 8.398092 1.521318 9.464193 0.000000 6.754921 2.580184 5.821113 4.551644 5.068217 2.164033 3.440115 4.176789 4.935752 2.694497 4.702131 1.094522 3.927416 7.498806 2.191440 3.451959 7.610735 8.355048 9.348376 8.562385 9.234108 5.176813 10.536368 6.521197 0.000000 5.416300 5.786122 2.516700 7.132191 6.305542 3.434570 2.160192 4.924877 4.159062 4.683980 2.694693 3.927256 1.094428 5.433222 3.453972 2.193141 6.092184 5.400889 6.659831 6.658295 6.047457 7.263273 7.693027 8.683761 5.021232 0.000000 2.573899 3.759727 4.936683 3.208255 1.026722 4.608822 4.880496 2.063786 2.612028 3.373620 4.088410 5.850410 6.274992 3.882241 7.050079 7.229832 4.030948 5.183445 6.434713 5.415843 6.313462 2.103106 7.880704 2.596849 6.018739 6.733446 0.000000 8.069782 4.967009 6.173372 6.786352 7.133476 3.438817 3.926306 5.973114 6.256102 4.683818 5.426350 2.175503 3.442523 8.498799 1.095056 2.181384 8.713860 9.019647 9.923980 9.424956 9.717214 7.437690 10.935855 8.872760 2.530016 4.361236 8.002779 0.000000 7.548028 6.170832 4.932694 7.818096 7.610489 3.921419 3.439100 6.251311 5.966876 5.410555 4.692263 3.440959 2.175401 7.672533 2.181031 1.095173 8.094357 7.812164 8.772409 8.621371 8.370644 8.263893 9.677975 9.755128 4.359137 2.531583 8.282454 2.510596 0.000000 2.974520 5.823299 4.711550 4.368886 3.544037 5.514785 5.252710 3.676847 3.398672 4.950259 4.315767 6.732111 6.299210 2.179996 7.565688 7.376068 1.095173 3.444484 3.457264 2.181260 3.916766 4.017034 4.736096 4.742015 7.181248 6.449036 3.372437 8.544301 8.246596 0.000000 2.938080 7.556476 2.962805 7.653525 5.882983 6.335661 5.234383 5.271448 3.941721 6.402739 3.828546 7.635855 5.737940 2.171565 7.982138 7.142027 3.438686 1.093175 3.460843 3.917698 2.185911 7.105628 4.740099 7.937382 8.494440 5.212032 5.486415 9.057826 7.716585 4.341441 0.000000 5.015742 7.995415 5.975618 6.381688 5.997381 7.261190 6.770152 5.953099 5.481574 7.039146 5.934880 8.325340 7.452696 3.429718 8.875795 8.478133 2.171672 3.921540 2.180134 1.096542 3.433254 6.304195 2.762921 6.990510 8.874482 7.375131 5.873798 9.787597 9.143413 2.502352 5.014037 0.000000 4.997705 9.356939 4.751512 8.971930 7.627352 7.935161 6.790983 7.068651 5.852678 8.151473 5.619567 9.107825 7.025985 3.426602 9.274332 8.318670 3.918093 2.170042 2.179457 3.432549 1.096547 8.618230 2.760071 9.457518 10.001271 6.364955 7.299841 10.281278 8.714379 5.013254 2.510120 4.343431 0.000000 6.664538 10.685398 7.195688 9.449788 8.632174 9.593761 8.729580 8.432873 7.558637 9.591591 7.691841 10.707431 9.113720 4.853029 11.010022 10.266628 4.364078 4.339715 2.175628 3.104761 3.064869 9.220123 1.107481 9.839632 11.443352 8.660578 8.305865 11.953391 10.719038 5.204512 5.178281 3.231629 3.163017 0.000000 6.710212 10.432461 6.450078 9.547496 8.757408 8.984168 7.975306 8.277313 7.293375 9.253774 7.084109 9.991951 8.105746 4.877232 10.083778 9.197464 4.609921 4.119572 2.180489 3.420662 2.731051 9.442366 1.104182 10.298543 10.826202 7.533133 8.573221 10.984253 9.508467 5.558131 4.829307 3.742207 2.534713 1.780299 0.000000 6.716107 9.984317 6.886951 8.668557 8.228957 8.788240 8.011248 7.928653 7.193661 8.901044 7.221249 9.755723 8.313332 4.879380 9.991424 9.315408 4.109628 4.622551 2.181370 2.712547 3.437327 8.668053 1.103890 9.452650 10.460890 7.955456 8.110279 10.856639 9.735526 4.811134 5.575505 2.500971 3.766330 1.781221 1.787263 0.000000 4.671993 4.882399 7.194561 3.303906 2.622857 6.371973 6.920266 4.018534 4.846805 4.970151 6.304529 7.395792 8.320469 5.642055 8.713808 9.120854 5.355235 7.004167 7.769678 6.550165 7.943335 2.200954 9.065952 1.104892 7.281034 8.874900 2.308684 9.545628 10.197588 4.428802 7.461972 6.687990 8.986404 9.340326 9.927880 9.141846 0.000000 5.667622 4.088398 7.741605 2.999772 2.934400 6.104894 6.964168 4.191224 5.342561 4.622708 6.677286 6.880287 8.350260 6.855536 8.276545 8.927054 6.660634 8.215441 9.124955 7.901243 9.240128 2.151670 10.453844 1.105792 6.530556 9.072824 3.095151 8.977279 10.021139 5.721348 8.578206 8.039380 10.274700 10.840015 11.255402 10.480618 1.785128 0.000000 5.955944 4.853253 8.073094 2.622164 3.358090 6.544254 7.339116 4.619434 5.708463 5.173666 7.038950 7.308861 8.683462 6.694180 8.651059 9.264295 6.137991 8.103068 8.522818 7.180293 8.906723 2.152197 9.702720 1.100086 6.994256 9.374760 3.555584 9.343389 10.333251 5.079155 8.675950 7.089863 9.989882 10.056199 10.590046 9.578819 1.801266 1.787830 0.000000 C19H15NO3S 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 0 322.27319999999975 AuxInfo=1/0/N:23,24,15,16,12,13,20,21,17,18,19,22,14,6,7,8,10,11,9,5,4,2,3,1/E:(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1,23.1/rA:39SO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;s6;s5;s1s8;s2s6s8;s3s7s9;s6;s7;s1;s12;s13s15;s14;s14;;s17s19;s18s19;s4s5;s19;s22;s12;s13;s5;s15;s16;s17;s18;s20;s21;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2769348 0.1612757 0.1198673 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= 15931 NPrTT= 81551 LenC2= 13473 LenP2D= 41612. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 2.19D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 262 262 262 262 262 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1409.65687919218 -1408.95601859585 0.700860596329 -1409.72858454131 -0.772565945455 -1410.08809918559 -0.359514644289 -1410.09684205197 -0.008742866374 -1410.13112242723 -0.034280375260 -1410.13299568742 -0.001873260194 -1410.13334035791 -0.000344670485 -1410.13360600093 -0.000265643019 -1410.13365141285 -0.000045411920 -1410.13365719545 -0.000005782605 -1410.13365487062 0.000002324832 -1410.13365396724 0.000000903377 -1410.13365531792 -0.000001350680 -1410.13365540006 -0.000000082139 -1410.13365544257 -0.000000042509 -1410.13365544787 -0.000000005302 -1410.13365544842 -0.000000000546 -1410.13365544860 -0.000000000176 -1410.13365544851 0.000000000087 -1410.13365545 20 1.404107329411e+03 -7.419959993039e+03 2.548190263149e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=763115323. IVT= 254272 IEndB= 254272 NGot= 939524096 MDV= 187267454 LenX= 187267454 LenY= 187189729 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= 38781 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523424 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=762872811. 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.67D-14 1.00D-09 XBig12= 9.89D+02 1.53D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.67D-14 1.00D-09 XBig12= 5.83D+02 5.09D+00. 117 vectors produced by pass 2 Test12= 1.67D-14 1.00D-09 XBig12= 1.56D+00 8.24D-02. 117 vectors produced by pass 3 Test12= 1.67D-14 1.00D-09 XBig12= 1.05D-03 2.49D-03. 96 vectors produced by pass 4 Test12= 1.67D-14 1.00D-09 XBig12= 2.66D-07 3.80D-05. 19 vectors produced by pass 5 Test12= 1.67D-14 1.00D-09 XBig12= 3.14D-11 4.19D-07. 3 vectors produced by pass 6 Test12= 1.67D-14 1.00D-09 XBig12= 8.90D-15 7.48D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 586 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 255.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 315.275 23.845 280.162 20.659 3.435 172.418 633.894 167.578 593.191 118.905 54.703 380.811 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4292.500S 2018-03-23T07:12:07.000+01:00 -88.10575 -18.77401 -18.76507 -18.75544 -14.05722 -10.02439 -10.01126 -10.00370 -9.99012 -9.96200 -9.94402 -9.93968 -9.93939 -9.93111 -9.93058 -9.92849 -9.92716 -9.92586 -9.91894 -9.91467 -9.91409 -9.91291 -9.91124 -9.89867 -7.70676 -5.73024 -5.72518 -5.71562 -0.97679 -0.96329 -0.95807 -0.88212 -0.80865 -0.79340 -0.76816 -0.73078 -0.71001 -0.70512 -0.69138 -0.68374 -0.66662 -0.63253 -0.61215 -0.59710 -0.57073 -0.55764 -0.55658 -0.52763 -0.52164 -0.50987 -0.48005 -0.46321 -0.44725 -0.43799 -0.43527 -0.42379 -0.41741 -0.41143 -0.40930 -0.40103 -0.39895 -0.38693 -0.38263 -0.37941 -0.37839 -0.37372 -0.37045 -0.36282 -0.35879 -0.34977 -0.34750 -0.34015 -0.33625 -0.33074 -0.32318 -0.31614 -0.30750 -0.30316 -0.28902 -0.25317 -0.24817 -0.23830 -0.23530 -0.23265 -0.22694 -0.21899 -0.21377 -0.21005 -0.14808 -0.08277 -0.07070 -0.05309 -0.04525 -0.03638 -0.01758 0.00162 0.01700 0.03833 0.05380 0.08932 0.08974 0.09372 0.10117 0.10704 0.11093 0.12110 0.12253 0.12701 0.13159 0.13687 0.14061 0.14487 0.14963 0.15116 0.15993 0.16504 0.16748 0.17302 0.18310 0.18525 0.18838 0.19627 0.20370 0.20958 0.21178 0.22340 0.23589 0.23848 0.24344 0.24877 0.25359 0.25555 0.26257 0.26609 0.26882 0.27440 0.27977 0.29364 0.30159 0.30571 0.30812 0.31230 0.31534 0.32081 0.33375 0.33893 0.34402 0.34513 0.34755 0.35001 0.35388 0.36144 0.36291 0.36563 0.36820 0.36897 0.37706 0.38441 0.38990 0.39410 0.39695 0.40345 0.40693 0.41077 0.41371 0.41712 0.42244 0.42500 0.43028 0.44640 0.45997 0.46476 0.47429 0.48803 0.49752 0.49941 0.50145 0.50412 0.51187 0.51694 0.53967 0.54295 0.55103 0.56145 0.58036 0.58717 0.59876 0.60198 0.61231 0.61601 0.62512 0.63169 0.64638 0.65985 0.66754 0.68635 0.68954 0.71886 0.72315 0.73758 0.75353 0.76621 0.77691 0.78387 0.79823 0.81405 0.82402 0.82801 0.85237 0.87176 0.88326 0.88761 0.90047 0.91007 0.92460 0.93874 0.94322 0.95815 0.96885 0.98045 0.98672 0.99192 1.00318 1.03078 1.03400 1.04783 1.05252 1.06707 1.07462 1.08086 1.09451 1.10862 1.13014 1.13048 1.13700 1.16452 1.17706 1.20130 1.20950 1.22346 1.23681 1.26465 1.29830 1.33355 1.44528 1.45841 1.47096 1.64210 1.69368 1.73675 5.14218 5.18639 5.25176 7.51584 22.23924 22.30329 22.39573 22.45208 22.51747 22.54436 22.55987 22.56479 22.58462 22.59588 22.60698 22.61781 22.65039 22.67193 22.68224 22.69369 22.74108 22.76924 22.77626 31.48641 41.52508 41.54107 41.56157 191.77881 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 S O O O N 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 0.226200 -0.154920 -0.194769 -0.205925 -0.442625 0.308815 0.269157 0.500195 -0.669254 -0.112237 0.119177 -0.366456 -0.367150 -0.171176 -0.223885 -0.223835 -0.206557 -0.224296 0.446802 -0.379491 -0.372364 0.231971 -0.802971 -0.777423 0.286432 0.288307 0.320971 0.240725 0.240353 0.242006 0.266517 0.235050 0.235035 0.237915 0.228491 0.227095 0.220597 0.264355 0.259168 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 23 24 S O O O N C C C C C C C C C C C C C C C C C C C 0.226200 -0.154920 -0.194769 -0.205925 -0.121653 0.308815 0.269157 0.500195 -0.669254 -0.112237 0.119177 -0.080023 -0.078843 -0.171176 0.016840 0.016518 0.035449 0.042221 0.446802 -0.144441 -0.137329 0.231971 -0.109471 -0.033304 0.00000 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