Gaussian 09 GINC-KIMIK2030 CBGUSER 000289104 EM64L-G09RevD.01 13-Apr-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 328.32409999999976 0 1 AuxInfo=1/0/N:22,23,12,13,14,15,16,17,19,20,7,8,9,10,18,21,11,5,6,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,22.1/rA:41SS1OONNCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s1s5;s5;s6;s1s2s6;s9;s9;s10;s10;s12;s13;s3s16s17;s14;s15;s4s19s20;s3;s4;s7;s7;s8;s8;s12;s13;s14;s15;s16;s17;s19;s20;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16393.inp" -scrdir="/scratch/" chk=000289104.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 000289104 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 32 32 16 16 14 14 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 31.9720718 15.9949146 15.9949146 14.0030740 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 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 2 2 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 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 R43 1 1 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 12 12 13 13 14 14 15 15 16 16 17 17 19 19 20 20 22 22 22 23 23 23 8 11 11 18 22 21 23 7 8 9 7 10 11 24 25 26 27 12 13 14 15 16 28 17 29 19 30 20 31 18 32 18 33 21 34 21 35 36 37 38 39 40 41 1.8488 1.7709 1.64 1.3757 1.4488 1.3749 1.4485 1.4794 1.4649 1.4565 1.5036 1.4542 1.3543 1.1188 1.1204 1.1124 1.1143 1.4127 1.4009 1.4009 1.4103 1.3869 1.0915 1.398 1.0929 1.3973 1.0925 1.3871 1.092 1.4128 1.0884 1.3996 1.0861 1.401 1.085 1.4134 1.0888 1.0937 1.0938 1.0982 1.0983 1.0939 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A70 A71 A72 8 18 21 7 7 8 7 7 10 5 5 5 6 6 24 1 1 1 5 5 26 5 5 12 6 6 14 1 1 2 9 9 16 9 9 17 10 10 19 10 10 20 12 12 18 13 13 18 3 3 16 14 14 21 15 15 21 4 4 19 3 3 3 36 36 37 4 4 4 39 39 40 1 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 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 22 22 22 23 23 23 23 23 23 11 22 23 8 9 9 10 11 11 6 24 25 24 25 25 5 26 27 26 27 27 12 13 13 14 15 15 2 6 6 16 28 28 17 29 29 19 30 30 20 31 31 18 32 32 18 33 33 16 17 17 21 34 34 21 35 35 19 20 20 36 37 38 37 38 38 39 40 41 40 41 41 106.7951 117.8747 117.9728 112.8872 114.1275 116.2049 116.5044 122.5692 120.7216 113.9766 108.9147 108.7449 108.7725 108.1743 108.1062 114.4895 107.2351 107.0149 111.3718 108.6098 107.8464 115.332 124.3021 120.3588 119.2617 119.425 121.3127 115.6383 119.1248 125.2273 120.07 119.6633 120.2655 120.1846 120.975 118.8403 119.7198 120.3533 119.9263 119.3635 120.1853 120.4471 118.8826 121.732 119.384 118.8256 119.5072 121.6672 112.609 125.7136 121.677 118.6616 119.7117 121.6226 118.9984 121.6086 119.3878 125.5883 112.4826 121.928 110.3668 110.3621 101.6995 111.9899 111.0191 110.9547 101.6715 110.3496 110.3501 110.9235 111.005 112.0796 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 8 8 22 22 18 18 18 23 23 21 21 21 8 8 8 9 9 9 7 7 7 9 9 9 7 7 8 8 10 10 10 11 11 11 7 7 11 11 7 7 10 10 5 5 13 13 5 5 12 12 6 6 15 15 6 6 14 14 9 9 28 28 9 9 29 29 10 10 30 30 10 10 31 31 12 12 32 32 13 13 33 33 14 14 34 34 15 15 35 35 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 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 20 20 20 20 8 8 8 11 11 18 18 22 22 22 21 21 23 23 23 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 7 7 7 7 7 7 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 20 20 20 20 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 5 26 27 2 6 16 17 36 37 38 19 20 39 40 41 6 24 25 6 24 25 1 26 27 1 26 27 12 13 12 13 5 24 25 5 24 25 14 15 14 15 1 2 1 2 16 28 16 28 17 29 17 29 19 30 19 30 20 31 20 31 18 32 18 32 18 33 18 33 21 34 21 34 21 35 21 35 3 17 3 17 3 16 3 16 4 20 4 20 4 19 4 19 -4.6191 -128.7149 115.7861 164.3108 -16.7636 178.8298 -1.4019 62.6633 -61.6569 -179.4588 2.5381 -177.8478 178.9914 61.2454 -63.1688 -66.5502 171.8017 54.2076 69.0342 -52.614 -170.208 43.4067 165.2689 -76.1094 -91.2049 30.6573 149.279 91.5067 -89.4611 -134.4339 44.5983 -130.4841 -8.7573 108.4401 44.3435 166.0704 -76.7323 70.0527 -109.6747 -104.877 75.3956 -1.32 177.4943 173.295 -7.8908 179.4539 -0.1473 0.3805 -179.2207 -179.0869 0.8316 -0.1007 179.8178 -178.1833 2.1021 1.5389 -178.1757 178.3609 -2.3769 -1.3608 177.9014 -0.3712 -179.9357 179.2276 -0.337 -0.1758 179.8676 179.904 -0.0526 -0.8868 179.8305 178.829 -0.4537 0.5414 179.7047 -178.7188 0.4445 179.8715 0.0925 -0.5535 179.6675 -179.5664 0.1824 0.3893 -179.862 179.673 0.0931 -1.0587 179.3615 -179.5523 0.078 1.2656 -179.1042 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 218 246 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 41 41 41 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= 16653 NPrTT= 83156 LenC2= 14188 LenP2D= 43574. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 5.50D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 218 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00258 0.00737 0.00829 0.00956 0.01044 0.01050 0.01101 0.01313 0.01696 0.01809 0.01973 0.01981 0.01993 0.02010 0.02017 0.02022 0.02057 0.02057 0.02082 0.02093 0.02098 0.02100 0.02108 0.02110 0.02126 0.02152 0.02155 0.02216 0.02485 0.04252 0.04798 0.05644 0.06351 0.07149 0.09819 0.09923 0.09968 0.10491 0.10590 0.10600 0.10641 0.11794 0.14607 0.15450 0.15900 0.15996 0.15997 0.15999 0.16000 0.16000 0.16003 0.16009 0.16024 0.16045 0.16075 0.16134 0.16700 0.17919 0.18406 0.21326 0.21957 0.22052 0.22514 0.23073 0.23082 0.23993 0.24292 0.24756 0.24892 0.25004 0.25080 0.25192 0.25471 0.25870 0.26586 0.30642 0.31452 0.31720 0.31945 0.32158 0.32377 0.33871 0.33894 0.34369 0.34378 0.34390 0.34407 0.34475 0.34554 0.34580 0.34653 0.34857 0.34963 0.35013 0.35208 0.35359 0.35789 0.37203 0.37924 0.38424 0.39347 0.40916 0.41085 0.41538 0.41733 0.44199 0.44401 0.44815 0.44994 0.45390 0.45722 0.46200 0.47302 0.48979 0.50002 0.52059 0.55711 RFO step: Lambda=-9.23759793D-08. 1 2 3 0.00186694 0.00000154 0.00000000 0.00000084 0.00000011 0.00000011 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 R43 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 A70 A71 A72 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 3.75269 3.49065 3.21476 2.65213 2.76850 2.64866 2.76888 2.76180 2.71670 2.73188 2.85734 2.75144 2.61211 2.07654 2.09154 2.07594 2.07883 2.68655 2.67326 2.66529 2.67772 2.65317 2.07072 2.67214 2.07016 2.67076 2.07078 2.65335 2.06754 2.68209 2.06767 2.67461 2.06732 2.67810 2.06678 2.68258 2.06715 2.09275 2.09295 2.07820 2.07810 2.09242 2.09300 1.80272 2.04821 2.05180 1.95246 2.05143 2.09440 2.02331 2.15362 2.10597 1.97016 1.94164 1.89218 1.85160 1.90390 1.90320 1.95608 1.84534 1.82704 1.95292 1.93844 1.93827 2.07293 2.13519 2.07488 2.08814 2.10050 2.09361 2.01823 2.07615 2.18876 2.10665 2.08995 2.08621 2.10794 2.09451 2.08022 2.10161 2.08673 2.09476 2.09586 2.08701 2.10012 2.09605 2.11568 2.07120 2.09107 2.07615 2.11571 2.01259 2.18108 2.08952 2.08389 2.08195 2.11730 2.09347 2.11891 2.07077 2.17481 2.01044 2.09793 1.94269 1.94288 1.83532 1.91235 1.91481 1.91441 1.83453 1.94179 1.94314 1.91512 1.91441 1.91340 -0.25728 -2.38935 1.84545 2.95857 -0.17336 -3.13924 0.00447 1.07557 -1.06348 -3.13536 0.02598 -3.11509 3.12931 1.05761 -1.08233 -1.30635 2.89757 0.80495 1.22044 -0.85883 -2.95145 0.95850 3.02798 -1.07826 -1.55133 0.51816 2.69510 1.09949 -2.06309 -2.70844 0.41216 -2.35399 -0.22328 1.82457 0.81318 2.94389 -1.29145 1.27748 -1.81767 -1.88893 1.29910 -0.07417 3.07811 3.09416 -0.03674 3.12867 0.01649 0.00734 -3.10485 -3.10759 0.06881 0.01299 -3.09380 -3.09219 0.06390 0.00315 -3.12394 3.09407 -0.06880 -0.00094 3.11937 -0.01738 -3.13407 3.09487 -0.02182 -0.02312 -3.14075 3.08395 -0.03368 -0.00423 -3.13457 3.12280 -0.00754 -0.00015 3.13275 -3.12030 0.01260 -3.13244 0.00715 -0.01512 3.12447 -3.13087 0.01292 -0.01380 3.13000 -3.13791 0.00313 -0.00781 3.13323 3.14013 -0.00096 0.00700 -3.13409 -0.00003 0.00012 -0.00007 0.00004 -0.00002 0.00003 -0.00001 0.00001 0.00002 -0.00002 0.00006 -0.00002 -0.00008 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -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 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 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0.00000 0.00008 0.00022 0.00008 0.00003 0.00004 -0.00001 -0.00010 -0.00006 -0.00007 -0.00003 -0.00037 0.00055 0.00000 0.00013 -0.00004 0.00012 -0.00003 -0.00001 0.00012 -0.00011 0.00023 -0.00010 -0.00017 0.00001 -0.00003 0.00001 -0.00002 0.00000 0.00008 0.00003 -0.00002 0.00002 -0.00001 -0.00005 -0.00002 -0.00003 -0.00002 0.00004 0.00003 -0.00007 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00005 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00006 -0.00003 0.00009 0.00017 -0.00001 0.00018 -0.00009 -0.00011 0.00001 0.00011 -0.00002 -0.00008 -0.00012 0.00010 0.00002 0.00016 0.00016 -0.00011 -0.00013 -0.00007 0.00011 -0.00009 -0.00002 0.00001 -0.00001 0.00000 -0.00005 0.00002 0.00003 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00010 0.00009 0.00000 0.00004 -0.00004 -0.00003 -0.00002 0.00005 -0.00002 0.00005 -0.00003 0.00002 -0.00007 0.00006 -0.00003 0.00001 0.00002 -0.00003 -0.00004 0.00007 -0.00003 -0.00003 0.00006 0.00004 0.00001 -0.00001 -0.00003 -0.00001 0.00001 0.00003 0.00002 0.00002 -0.00001 -0.00002 -0.00004 -0.00023 -0.00022 -0.00028 0.00047 0.00052 0.00030 0.00043 -0.00033 -0.00032 -0.00032 0.00018 0.00026 -0.00022 -0.00024 -0.00021 0.00003 0.00005 -0.00013 0.00038 0.00040 0.00022 0.00003 0.00018 -0.00009 -0.00040 -0.00025 -0.00052 -0.00068 -0.00095 -0.00026 -0.00052 -0.00056 -0.00047 -0.00045 0.00024 0.00032 0.00034 0.00200 0.00193 0.00124 0.00116 -0.00057 -0.00051 0.00026 0.00032 -0.00016 -0.00019 0.00009 0.00006 0.00018 0.00019 -0.00008 -0.00008 -0.00008 -0.00021 0.00000 -0.00013 0.00003 -0.00003 -0.00005 -0.00010 -0.00003 -0.00003 0.00000 0.00000 0.00001 -0.00011 0.00000 -0.00012 0.00002 -0.00001 0.00015 0.00012 0.00007 0.00004 0.00013 0.00009 0.00007 -0.00005 0.00008 -0.00004 -0.00008 0.00006 0.00005 0.00018 0.00008 0.00000 0.00011 0.00003 -0.00012 -0.00005 -0.00009 -0.00001 3.75231 3.49121 3.21476 2.65225 2.76845 2.64878 2.76885 2.76179 2.71681 2.73177 2.85757 2.75134 2.61194 2.07654 2.09150 2.07595 2.07881 2.68655 2.67333 2.66532 2.67770 2.65320 2.07071 2.67209 2.07014 2.67072 2.07076 2.65339 2.06757 2.68201 2.06766 2.67460 2.06732 2.67811 2.06678 2.68253 2.06714 2.09276 2.09296 2.07820 2.07810 2.09242 2.09300 1.80276 2.04815 2.05177 1.95255 2.05160 2.09439 2.02349 2.15353 2.10586 1.97017 1.94175 1.89216 1.85152 1.90378 1.90330 1.95610 1.84550 1.82720 1.95281 1.93831 1.93821 2.07303 2.13510 2.07486 2.08815 2.10049 2.09361 2.01818 2.07617 2.18879 2.10666 2.08992 2.08623 2.10793 2.09450 2.08023 2.10161 2.08663 2.09485 2.09586 2.08705 2.10008 2.09602 2.11566 2.07124 2.09105 2.07620 2.11568 2.01260 2.18100 2.08957 2.08385 2.08196 2.11732 2.09343 2.11887 2.07085 2.17478 2.01042 2.09799 1.94273 1.94288 1.83531 1.91232 1.91480 1.91441 1.83456 1.94181 1.94316 1.91512 1.91439 1.91335 -0.25751 -2.38957 1.84517 2.95904 -0.17284 -3.13894 0.00490 1.07524 -1.06380 -3.13568 0.02617 -3.11482 3.12909 1.05737 -1.08254 -1.30632 2.89762 0.80482 1.22082 -0.85843 -2.95123 0.95853 3.02817 -1.07835 -1.55172 0.51791 2.69458 1.09881 -2.06404 -2.70870 0.41164 -2.35455 -0.22375 1.82412 0.81341 2.94421 -1.29111 1.27949 -1.81575 -1.88770 1.30025 -0.07473 3.07761 3.09442 -0.03643 3.12851 0.01630 0.00743 -3.10479 -3.10741 0.06899 0.01290 -3.09388 -3.09227 0.06369 0.00315 -3.12407 3.09410 -0.06883 -0.00098 3.11927 -0.01741 -3.13410 3.09487 -0.02182 -0.02311 -3.14086 3.08395 -0.03380 -0.00421 -3.13457 3.12295 -0.00742 -0.00008 3.13279 -3.12017 0.01269 -3.13237 0.00711 -0.01505 3.12443 -3.13095 0.01298 -0.01375 3.13018 -3.13783 0.00313 -0.00770 3.13326 3.14001 -0.00101 0.00691 -3.13411 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000124 0.000015 0.009296 0.001867 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.382713e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 12 12 13 13 14 14 15 15 16 16 17 17 19 19 20 20 22 22 22 23 23 23 8 11 11 18 22 21 23 7 8 9 7 10 11 24 25 26 27 12 13 14 15 16 28 17 29 19 30 20 31 18 32 18 33 21 34 21 35 36 37 38 39 40 41 1.9858 1.8472 1.7012 1.4034 1.465 1.4016 1.4652 1.4615 1.4376 1.4456 1.512 1.456 1.3823 1.0989 1.1068 1.0985 1.1001 1.4217 1.4146 1.4104 1.417 1.404 1.0958 1.414 1.0955 1.4133 1.0958 1.4041 1.0941 1.4193 1.0942 1.4153 1.094 1.4172 1.0937 1.4196 1.0939 1.1074 1.1075 1.0997 1.0997 1.1073 1.1076 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A70 A71 A72 8 18 21 7 7 8 7 7 10 5 5 5 6 6 24 1 1 1 5 5 26 5 5 12 6 6 14 1 1 2 9 9 16 9 9 17 10 10 19 10 10 20 12 12 18 13 13 18 3 3 16 14 14 21 15 15 21 4 4 19 3 3 3 36 36 37 4 4 4 39 39 40 1 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 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 22 22 22 23 23 23 23 23 23 11 22 23 8 9 9 10 11 11 6 24 25 24 25 25 5 26 27 26 27 27 12 13 13 14 15 15 2 6 6 16 28 28 17 29 29 19 30 30 20 31 31 18 32 32 18 33 33 16 17 17 21 34 34 21 35 35 19 20 20 36 37 38 37 38 38 39 40 41 40 41 41 103.2884 117.3539 117.5595 111.8678 117.5385 120.0004 115.9271 123.3932 120.6633 112.8818 111.2478 108.4141 106.0888 109.0853 109.0453 112.0749 105.7302 104.6816 111.894 111.0647 111.0549 118.7699 122.3373 118.8821 119.6414 120.3498 119.9553 115.636 118.9547 125.4067 120.7022 119.7452 119.5313 120.7758 120.0067 119.1879 120.4132 119.5607 120.0209 120.0837 119.577 120.328 120.0946 121.2196 118.6709 119.8093 118.9549 121.2212 115.3128 124.9667 119.7204 119.3979 119.2868 121.3121 119.9468 121.4048 118.6466 124.6073 115.19 120.2027 111.3078 111.3186 105.1559 109.5698 109.7107 109.6874 105.1106 111.2563 111.3337 109.7285 109.6876 109.6296 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 8 8 22 22 18 18 18 23 23 21 21 21 8 8 8 9 9 9 7 7 7 9 9 9 7 7 8 8 10 10 10 11 11 11 7 7 11 11 7 7 10 10 5 5 13 13 5 5 12 12 6 6 15 15 6 6 14 14 9 9 28 28 9 9 29 29 10 10 30 30 10 10 31 31 12 12 32 32 13 13 33 33 14 14 34 34 15 15 35 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 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 20 20 20 8 8 8 11 11 18 18 22 22 22 21 21 23 23 23 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 7 7 7 7 7 7 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 20 20 20 20 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 5 26 27 2 6 16 17 36 37 38 19 20 39 40 41 6 24 25 6 24 25 1 26 27 1 26 27 12 13 12 13 5 24 25 5 24 25 14 15 14 15 1 2 1 2 16 28 16 28 17 29 17 29 19 30 19 30 20 31 20 31 18 32 18 32 18 33 18 33 21 34 21 34 21 35 21 35 3 17 3 17 3 16 3 16 4 20 4 20 4 19 4 -14.7409 -136.8999 105.7366 169.5138 -9.9326 -179.8652 0.2561 61.6254 -60.9329 -179.6426 1.4886 -178.4812 179.2962 60.5966 -62.0128 -74.8483 166.0187 46.1202 69.9259 -49.2072 -169.1056 54.9179 173.4907 -61.7798 -88.8845 29.6884 154.4178 62.9962 -118.2066 -155.1821 23.6152 -134.8738 -12.7928 104.5403 46.5915 168.6725 -73.9944 73.1943 -104.1451 -108.2279 74.4327 -4.2496 176.3627 177.2824 -2.1053 179.2598 0.9446 0.4204 -177.8949 -178.0517 3.9423 0.7442 -177.2618 -177.1696 3.6611 0.1804 -178.9888 177.2774 -3.9421 -0.0536 178.7269 -0.996 -179.569 177.3228 -1.2501 -1.3249 -179.9517 176.6973 -1.9296 -0.2424 -179.5975 178.9231 -0.4321 -0.0087 179.4931 -178.7799 0.7219 -179.4756 0.4099 -0.8665 179.0189 -179.3858 0.7405 -0.7908 179.3355 -179.789 0.1794 -0.4473 179.5211 179.9164 -0.0549 0.4009 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 328.32409999999976 AuxInfo=1/0/N:22,23,12,13,14,15,16,17,19,20,7,8,9,10,18,21,11,5,6,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,22.1/rA:41SS1OONNCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s1s5;s5;s6;s1s2s6;s9;s9;s10;s10;s12;s13;s3s16s17;s14;s15;s4s19s20;s3;s4;s7;s7;s8;s8;s12;s13;s14;s15;s16;s17;s19;s20;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.887773 0.000000 7.274938 7.823015 0.000000 8.129639 6.239539 8.633388 0.000000 2.794532 4.589086 5.596073 7.545118 0.000000 2.702738 2.661995 6.598007 5.585742 2.501427 0.000000 3.038705 4.057423 6.354812 6.389858 1.479378 1.503585 0.000000 1.848812 4.409832 6.440785 8.537502 1.464906 3.051117 2.453609 0.000000 3.590746 4.944197 4.146796 7.421926 1.456504 3.092052 2.464047 2.480264 0.000000 4.068601 3.049716 6.715009 4.132555 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5.440187 6.508943 4.549286 7.180631 2.679837 4.009601 2.982062 4.049623 2.183496 4.373121 5.057593 1.095778 3.436551 4.004110 5.559970 2.165309 3.920252 3.436441 4.962958 6.285990 6.032115 5.855003 7.436516 2.381657 3.747443 4.386441 4.534407 0.000000 2.904390 4.499905 4.661820 8.675126 2.750321 3.787440 3.807135 2.682529 2.179736 4.858462 3.464241 3.438988 1.095479 4.962511 6.143526 3.916641 2.170354 3.435158 6.302378 7.264212 7.334163 4.954641 9.123574 4.445542 4.564842 2.342797 3.771796 4.348149 0.000000 4.924433 4.292902 4.941121 4.665407 3.654805 2.690227 3.175933 4.806710 3.165330 2.171412 3.587391 3.074154 3.665536 1.095808 3.438571 3.502390 4.055305 3.977124 2.178969 3.920757 3.439188 5.860768 4.964670 2.808335 4.202223 5.385866 5.555463 3.359641 4.231812 0.000000 4.720996 3.343648 9.086347 4.553588 4.993483 2.710965 3.660440 5.410519 5.773397 2.176087 3.165164 6.286217 6.466436 3.435996 1.094097 7.335793 7.513245 7.900828 3.927357 2.172543 3.439588 9.904141 5.859910 3.845047 3.609023 6.445518 5.497416 6.136180 6.411796 4.336514 0.000000 7.049407 7.772606 2.563022 7.903005 4.647954 5.761432 5.161827 5.880073 3.454144 5.872175 6.620826 2.181948 3.915941 4.978585 7.156929 1.094164 3.434108 2.168349 5.627044 7.626368 6.956131 4.024664 7.706068 4.608628 6.097594 5.886628 6.611404 2.511379 5.010579 4.027113 7.940277 0.000000 5.333207 6.229478 2.795000 9.347790 4.669584 5.630859 5.677954 5.003859 3.440335 6.282073 5.522172 3.918824 2.166585 5.831461 7.659754 3.451885 1.093981 2.192066 6.900833 8.501688 8.171808 2.592728 9.417560 5.949659 6.621646 4.522632 6.074936 5.014059 2.478103 4.834606 8.187292 4.347730 0.000000 7.182150 5.788925 6.344388 2.790259 6.011551 4.645609 5.234639 7.203820 5.579446 3.434791 5.569149 5.135946 6.084997 2.169302 3.926989 5.244698 6.201675 5.797735 1.093695 3.458231 2.194455 7.258421 2.587685 4.590299 6.074680 7.857014 7.837038 5.137595 6.674261 2.496583 5.020827 5.316955 6.883590 0.000000 7.064753 5.136803 9.937432 2.559185 6.927959 4.672665 5.558818 7.641926 7.398861 3.445339 5.323555 7.531039 8.108821 3.918678 2.183746 8.327362 8.878715 8.975421 3.439832 1.093889 2.168094 10.808858 4.021170 5.302598 5.696598 8.641386 7.817326 7.280005 8.253184 5.014358 2.526611 8.681635 9.562740 4.351041 0.000000 7.455002 7.682371 2.133501 9.530880 6.577781 7.175286 7.348950 7.189784 5.199760 7.411107 7.242130 5.129021 4.230637 6.557739 8.743507 4.094748 2.883117 2.776255 7.240709 9.269742 8.598004 1.107436 9.238933 7.345322 8.401506 6.825382 8.258049 6.134279 4.739649 5.531103 9.476383 4.523508 2.390639 6.869406 10.332691 0.000000 7.650849 8.530939 2.133714 10.778921 6.561976 7.743500 7.608525 7.041605 5.192026 8.232840 7.816803 5.121380 4.224878 7.520032 9.631389 4.093112 2.870500 2.771554 8.372451 10.312929 9.749197 1.107541 10.567406 7.660796 8.573495 6.456129 8.044391 6.115577 4.751695 6.440540 10.275996 4.519441 2.381411 8.083363 11.398574 1.809621 0.000000 8.865349 9.308813 2.048944 10.530208 7.564507 8.462516 8.400238 8.284180 6.124799 8.662767 8.705326 5.717912 5.371018 7.699684 10.013973 4.433562 3.963666 3.327822 8.278200 10.469898 9.682488 1.099734 10.078331 8.247575 9.438928 7.855491 9.290210 6.598065 6.051158 6.636866 10.799923 4.492316 3.686424 7.765019 11.545298 1.804811 1.804639 0.000000 10.195151 8.200567 9.837730 2.048481 9.326050 7.550579 8.250951 10.445002 9.137997 6.106192 8.398691 8.680750 9.711851 5.365802 5.714546 8.827226 9.868585 9.436530 3.959778 4.429796 3.327326 10.692627 1.099682 7.573365 8.811924 11.241624 10.902558 8.472016 10.208760 6.060756 6.601593 8.725901 10.494521 3.681437 4.484608 10.240823 11.603666 11.045559 0.000000 9.047802 7.044182 8.330256 2.132908 8.265083 6.548021 7.359333 9.362066 7.904436 5.171371 7.288075 7.519959 8.295805 4.219284 5.113808 7.544751 8.343577 7.971107 2.873375 4.083660 2.770513 9.071694 1.107261 6.771209 8.082732 10.060665 9.960305 7.508323 8.776698 4.751986 6.112471 7.537346 8.882676 2.388295 4.505347 8.547033 9.985807 9.443894 1.804823 0.000000 9.258189 7.693637 8.321238 2.134101 7.997986 6.553402 7.028481 9.230940 7.709476 5.191746 7.566938 7.093235 8.370417 4.230156 5.139271 7.195647 8.481754 7.917035 2.874701 4.106593 2.781849 9.302027 1.107568 6.232001 7.673519 9.974092 9.714039 6.836902 8.992208 4.764042 6.147557 7.015635 9.196418 2.375662 4.533472 8.977289 10.199502 9.655493 1.804621 1.810166 0.000000 0.2422007 0.1558728 0.1111368 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= 270 272 273 273 273 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 16653 NPrTT= 83156 LenC2= 14019 LenP2D= 42875. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 5.70D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 273 273 275 275 275 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1712.99230464510 -1713.07023683600 -0.077932190893 -1713.19792757381 -0.127690737811 -1712.33046689761 0.867460676202 -1713.15359608835 -0.823129190740 -1713.26149861211 -0.107902523759 -1713.26200283362 -0.000504221509 -1713.26241515267 -0.000412319050 -1713.26246891180 -0.000053759136 -1713.26247475406 -0.000005842262 -1713.26241572693 0.000059027133 -1713.26241626563 -0.000000538698 -1713.26241608599 0.000000179637 -1713.26241659493 -0.000000508940 -1713.26241664908 -0.000000054149 -1713.26241665207 -0.000000002987 -1713.26241665221 -0.000000000138 -1713.26241665230 -0.000000000090 -1713.26241665225 0.000000000046 -1713.26241665 19 1.707713109804e+03 -8.423341157155e+03 2.805407865144e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737696. IVT= 260588 IEndB= 260588 NGot= 939524096 MDV= 143118853 LenX= 143118853 LenY= 143038888 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.82409721e-01 2.01807813e+00 4.84553933e-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 40 41 16 16 8 8 7 7 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 0.004661965 -0.036197869 -0.015285111 -0.027533764 -0.007477880 -0.040202965 0.005980848 0.009954144 -0.000478753 -0.010648302 0.004778256 -0.000958470 -0.005341048 -0.001283868 -0.009886892 0.002540421 0.024128297 0.015067034 0.003753885 -0.001482390 0.016184300 0.018730576 0.005443636 0.030634177 -0.001807045 -0.005107886 0.016177998 0.006058805 -0.010381773 0.001335849 0.004799775 0.005212330 0.014402389 -0.003034784 -0.000723209 0.004728538 -0.005622192 -0.010001202 -0.002532173 0.007170676 -0.003199636 0.002129132 0.002246479 -0.007296310 0.003722287 -0.000384215 0.001413913 -0.000194949 0.002783163 0.001312661 -0.006250279 0.002131056 0.006757050 0.010029618 -0.000291335 0.006084645 -0.002341929 -0.000100527 -0.000357202 -0.000425661 -0.009370630 -0.007001076 0.003630951 0.005799436 0.010999392 0.005962561 -0.013905496 -0.001046756 0.001281056 -0.000490875 -0.010436372 -0.007031203 0.004174813 0.003884828 -0.004724684 -0.006704484 0.004750662 0.002620666 -0.000310341 0.002726514 -0.005354528 -0.000549916 -0.002236003 0.001967936 -0.001085283 -0.001949622 0.000270252 0.001766501 -0.001061329 0.000098721 0.001005203 -0.001374842 0.000457630 0.002048767 0.003065892 0.000183769 0.000594725 0.000120530 -0.005188160 0.001679472 0.005378807 -0.001686980 -0.002958976 0.001263162 -0.000068440 -0.005438317 -0.000428452 -0.007404790 0.003370562 -0.005553851 -0.006205155 0.000845361 -0.000092934 -0.008270219 0.002686781 0.007454950 -0.002548381 0.004921443 0.003215323 -0.006808156 0.005826816 0.006745469 0.002963013 0.040202965 0.008787184 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1713.28292333195 -1713.28296251891 -0.000039186964 -1713.28296063438 0.000001884536 -1713.28296288182 -0.000002247442 -1713.28296297319 -0.000000091369 -1713.28296300266 -0.000000029470 -1713.28296300436 -0.000000001703 -1713.28296300450 -0.000000000134 -1713.28296300440 0.000000000091 -1713.28296300 9 1.706647557471e+03 -8.338111267231e+03 2.763402158098e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737696. IVT= 260588 IEndB= 260588 NGot= 939524096 MDV= 143118853 LenX= 143118853 LenY= 143038888 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= 39903 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 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 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 V -88.089483 -88.027325 -18.798705 -18.797822 -14.052823 -14.041257 -9.994765 -9.986883 -9.971304 -9.971279 -9.967719 -9.956271 -9.955247 -9.951931 -9.948025 -9.918495 -9.916479 -9.916066 -9.915846 -9.914563 -9.914471 -9.914033 -9.908819 -7.690134 -7.629237 -5.713307 -5.708113 -5.700196 -5.652852 -5.645484 -5.640240 -0.974165 -0.973679 -0.917429 -0.869430 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262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|41 H 1S|2S 0.74113 1.22722 0.97941 1.00668 1.08849 0.84743 1.79433 1.79812 1.80084 0.21172 0.21129 0.21077 0.64393 0.68998 0.72692 0.48316 0.63792 0.65547 0.74105 1.22735 0.97760 1.00910 1.07023 0.87567 1.79824 1.80470 1.79280 0.21183 0.21077 0.21284 0.68459 0.76762 0.61383 0.62953 0.84617 0.45748 1.13233 0.85936 0.94526 0.90193 1.20657 1.14837 1.07414 0.38139 0.36718 0.24921 1.13233 0.85936 0.94560 0.90212 1.15182 0.99026 1.28689 0.36868 0.16885 0.45775 1.15920 0.83102 0.81722 0.73971 0.96068 0.93264 1.17892 0.11136 0.04311 0.36487 1.15920 0.83102 0.81679 0.72701 1.05058 1.01885 1.00190 0.24341 0.10022 0.12033 1.17439 0.81406 0.73953 0.68266 0.77255 1.00144 0.82722 0.07165 0.25209 0.10721 1.17440 0.81414 0.72432 0.80334 0.92145 0.80083 0.87619 0.25732 0.10287 0.25242 1.17436 0.81406 0.75885 0.34287 0.83420 0.86463 0.87850 0.13406 -0.10512 -0.16511 1.17435 0.81407 0.75547 0.36230 0.87038 0.85407 0.85358 -0.15199 -0.12275 0.16401 1.17464 0.81409 0.77159 0.68620 0.82998 0.79997 0.86349 0.24616 0.25864 0.19805 1.17437 0.81407 0.75040 0.53769 0.81817 0.90139 0.90083 0.22547 0.05763 0.19566 1.17435 0.81401 0.74907 0.56770 0.81803 0.93394 0.87006 0.17163 0.15684 0.07287 1.17438 0.81396 0.75217 0.56623 0.94564 0.89949 0.76830 0.16903 0.03256 0.21229 1.17441 0.81403 0.75691 0.52781 0.90588 0.93818 0.76325 0.01333 0.17212 0.23362 1.17435 0.81411 0.74923 0.55087 0.81776 0.93448 0.87399 0.18322 0.16076 0.09350 1.17431 0.81410 0.74518 0.54531 0.83796 0.89018 0.90824 0.23380 0.02978 0.18480 1.17446 0.81404 0.77524 0.31883 0.80731 0.83824 0.88503 0.11989 0.00314 -0.05482 1.17431 0.81414 0.74576 0.53049 0.89448 0.93154 0.81307 0.01131 0.15480 0.27777 1.17434 0.81412 0.75018 0.54667 0.94506 0.88962 0.79373 0.15994 0.02917 0.23350 1.17449 0.81404 0.77782 0.32099 0.85542 0.85533 0.81367 -0.01830 -0.09501 0.17534 1.17435 0.81432 0.74830 0.68822 0.90779 0.97467 0.75268 0.16659 0.22420 0.08676 1.17435 0.81432 0.74840 0.68812 0.96855 0.72419 0.94249 0.22197 0.07951 0.17636 0.51526 0.22240 0.51312 0.22085 0.51114 0.20128 0.51329 0.19413 0.51468 0.24362 0.51177 0.22423 0.51141 0.23290 0.51284 0.22667 0.51140 0.23493 0.51490 0.24101 0.51510 0.24010 0.51082 0.23571 0.51151 0.26463 0.51166 0.26640 0.51293 0.24098 0.51285 0.24007 0.51136 0.26361 0.51183 0.26829 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 41 S S O O N N 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 0.245196 0.068571 -0.265728 -0.263654 -0.138739 -0.069326 -0.442802 -0.727295 0.468707 0.426511 -0.642813 -0.375671 -0.328521 -0.334041 -0.299529 -0.352267 -0.363659 0.318640 -0.347679 -0.336332 0.326226 -0.537873 -0.538265 0.262347 0.266029 0.287574 0.292580 0.241696 0.264003 0.255698 0.260486 0.253679 0.244093 0.244794 0.253466 0.223867 0.221939 0.246094 0.247076 0.225037 0.219884 0.00000 1.15787567e+00 1.77165337e+00 8.69245869e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9430 4.5031 2.2094 5.8156 -142.3555 -148.2681 -144.4376 -13.1608 -14.2130 -18.3102 2.6649 -3.2477 0.5828 -13.1608 -14.2130 -18.3102 68.9378 260.1261 97.6651 -18.0564 73.1825 -27.7688 52.5764 76.0420 63.5503 9.7265 -7229.3030 -4611.7845 -1262.9318 168.7701 -125.6638 -194.7938 -53.6143 75.3908 56.4688 -1760.4263 -1298.6145 -960.2797 -138.7228 76.3110 112.8357 0 -1713.282963 6.931E-9 2.984E-5 1.9813121,-2.4146002,0.4332881,-9.7847002,-10.5670219,-13.6131724 C01 [X(C17H18N2O2S2)] 1.1578757 1.7716534 0.8692459 @ 0.000098003 -0.000065562 0.000034966 0.000040268 -0.000000930 0.000056756 0.000034801 0.000022244 -0.000030119 -0.000019787 0.000034158 -0.000001357 -0.000009899 0.000012978 -0.000014917 -0.000030810 -0.000028027 -0.000096226 0.000032206 -0.000007284 0.000065027 -0.000001015 -0.000037919 -0.000038873 -0.000025786 -0.000005082 0.000040706 0.000009365 -0.000021164 0.000009183 -0.000151084 0.000149032 -0.000013835 0.000008903 -0.000002120 -0.000000792 0.000022930 -0.000000295 -0.000019588 -0.000009304 0.000017899 -0.000024514 0.000025796 -0.000009325 0.000003170 0.000020113 0.000017167 -0.000019012 -0.000008464 -0.000008096 -0.000006993 -0.000044014 -0.000045876 0.000035328 -0.000001333 0.000007744 0.000000845 -0.000029102 0.000031794 -0.000003206 0.000045534 -0.000048251 0.000008333 -0.000013393 -0.000006927 0.000008076 0.000001518 -0.000014810 0.000000699 -0.000002068 0.000005459 -0.000003435 0.000001117 -0.000001034 -0.000012503 0.000008161 0.000003132 0.000011001 0.000011368 0.000006899 0.000004260 0.000000153 0.000001132 -0.000005113 -0.000003665 0.000004794 0.000000433 -0.000003068 -0.000009767 0.000008278 -0.000006576 -0.000002726 0.000002138 -0.000002574 -0.000004607 -0.000001419 0.000005952 0.000005801 0.000003150 -0.000001603 -0.000004507 0.000000880 0.000006324 -0.000004095 0.000004955 0.000002284 0.000000123 -0.000001517 -0.000002839 0.000001345 -0.000002249 -0.000001848 0.000001238 -0.000003878 -0.000000588 0.000004008 -0.000000663 -0.000002327 0.000001319 0.000004018 -0.000003646 0.000000140 -0.000001994 328.32409999999976 AuxInfo=1/0/N:22,23,12,13,14,15,16,17,19,20,7,8,9,10,18,21,11,5,6,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,22.1/rA:41SS1OONNCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s1s5;s5;s6;s1s2s6;s9;s9;s10;s10;s12;s13;s3s16s17;s14;s15;s4s19s20;s3;s4;s7;s7;s8;s8;s12;s13;s14;s15;s16;s17;s19;s20;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000289104 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C17H18N2O2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 328.32409999999976 0 1 AuxInfo=1/0/N:22,23,12,13,14,15,16,17,19,20,7,8,9,10,18,21,11,5,6,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,22.1/rA:41SS1OONNCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s1s5;s5;s6;s1s2s6;s9;s9;s10;s10;s12;s13;s3s16s17;s14;s15;s4s19s20;s3;s4;s7;s7;s8;s8;s12;s13;s14;s15;s16;s17;s19;s20;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5569.inp" -scrdir="/scratch/" chk=000289104-Freq.chk nprocshared=4 mem=3GB #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 000289104 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 32 32 16 16 14 14 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 31.9720718 15.9949146 15.9949146 14.0030740 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 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 2 2 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 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| 0.000226 0.000062 0.080198 0.026955 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.034947e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2154.7786059316 282 648 282 91 91 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 41 41 41 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 0 328.32409999999976 AuxInfo=1/0/N:22,23,12,13,14,15,16,17,19,20,7,8,9,10,18,21,11,5,6,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,22.1/rA:41SS1OONNCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s1s5;s5;s6;s1s2s6;s9;s9;s10;s10;s12;s13;s3s16s17;s14;s15;s4s19s20;s3;s4;s7;s7;s8;s8;s12;s13;s14;s15;s16;s17;s19;s20;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.004190 0.000000 7.344322 7.958894 0.000000 8.323159 6.377055 9.102900 0.000000 2.855889 4.671429 5.685159 7.629996 0.000000 2.791934 2.743986 6.700995 5.676149 2.478042 0.000000 3.130583 4.153389 6.481507 6.451562 1.461482 1.512040 0.000000 1.985835 4.599587 6.561057 8.652050 1.437614 3.070930 2.401625 0.000000 3.648768 5.076265 4.241642 7.644124 1.445647 3.121596 2.485860 2.496985 0.000000 4.164090 3.113707 6.941066 4.221292 3.660226 1.455998 2.516214 4.482783 4.004394 0.000000 1.847173 1.701177 7.120774 6.515698 3.013460 1.382268 2.549034 3.006971 3.637861 2.466454 0.000000 5.000863 6.088605 3.685650 7.393542 2.467658 3.880617 3.104373 3.746259 1.421660 4.365812 4.713821 0.000000 3.628278 4.996124 3.767189 8.282149 2.505767 3.777872 3.585422 2.963920 1.414625 4.677146 3.844517 2.442346 0.000000 5.060546 3.995015 6.030107 3.760106 4.075219 2.477993 3.210955 5.149484 3.934539 1.410412 3.463986 3.929116 4.537842 0.000000 4.951688 3.448166 8.318487 3.682015 4.811305 2.492528 3.490484 5.478112 5.352401 1.416987 3.225716 5.693198 6.051936 2.448050 0.000000 6.026332 6.877736 2.384824 7.801990 3.762391 4.969168 4.424909 4.920231 2.455720 5.265408 5.702425 1.403999 2.821974 4.517131 6.622796 0.000000 4.955806 5.951439 2.499922 8.674808 3.796128 4.908920 4.789991 4.358171 2.459213 5.549569 5.025154 2.825038 1.414037 5.080131 6.957384 2.451407 0.000000 6.014185 6.824537 1.403444 8.443110 4.286622 5.413121 5.130099 5.172245 2.841629 5.804362 5.841465 2.446225 2.447956 5.066067 7.210004 1.419298 1.415343 0.000000 6.409351 4.947640 6.735933 2.495838 5.433980 3.777229 4.486848 6.544633 5.240286 2.450485 4.718841 5.006112 5.828371 1.413304 2.833424 5.392360 6.188603 5.981555 0.000000 6.313143 4.505317 8.847282 2.381880 5.999860 3.776772 4.683337 6.798173 6.371121 2.444166 4.535461 6.483505 7.068545 2.825072 1.404092 7.250406 7.803236 7.882210 2.459204 0.000000 6.940633 5.157808 8.146866 1.401608 6.262335 4.278189 5.091815 7.257205 6.326240 2.823021 5.149709 6.194854 6.975907 2.443809 2.444713 6.722181 7.473935 7.351266 1.417189 1.419562 0.000000 7.779073 8.322776 1.465026 9.992818 6.570529 7.496851 7.448483 7.231751 5.144938 7.797483 7.681022 4.895310 4.304371 6.936281 9.171313 3.725471 2.891197 2.450599 7.650594 9.726141 9.045406 0.000000 9.198788 7.316333 8.809639 1.465230 8.273951 6.554548 7.245472 9.406725 8.049187 5.128192 7.426247 7.606252 8.614087 4.299867 4.894809 7.761978 8.777359 8.363082 2.887636 3.725029 2.451888 9.680320 0.000000 4.194630 4.840385 6.266190 5.883379 2.123068 2.101106 1.098855 3.349269 2.714393 2.480118 3.388040 2.791800 3.975717 2.821680 3.443104 4.062269 4.967970 5.002790 3.930935 4.393343 4.594678 7.381531 6.574021 0.000000 3.268881 4.524555 7.509293 6.934538 2.093523 2.146079 1.106794 2.539067 3.396684 3.130370 2.949903 4.026856 4.480100 4.068811 3.733769 5.400069 5.759641 6.143560 5.240888 4.975592 5.616347 8.476625 7.865155 1.796166 0.000000 2.516582 5.264709 6.259948 9.517063 2.109815 3.997502 3.368316 1.098540 2.644707 5.379915 3.802676 3.911627 2.725883 5.890119 6.463977 4.890970 4.003341 4.932386 7.296482 7.760108 8.123715 6.798267 10.179392 4.210521 3.599878 0.000000 2.502207 5.142578 7.519461 9.047229 2.100886 3.545195 2.688584 1.100071 3.387028 4.931392 3.554408 4.461271 4.027789 5.758083 5.727161 5.730897 5.404164 6.129865 7.104286 7.070069 7.672463 8.253779 9.900580 3.616331 2.351338 1.812530 0.000000 5.440187 6.508944 4.549286 7.180632 2.679837 4.009602 2.982062 4.049624 2.183497 4.373121 5.057593 1.095778 3.436551 4.004110 5.559970 2.165309 3.920253 3.436442 4.962958 6.285990 6.032115 5.855003 7.436516 2.381657 3.747444 4.386441 4.534407 0.000000 2.904390 4.499906 4.661819 8.675126 2.750322 3.787440 3.807134 2.682529 2.179735 4.858462 3.464240 3.438988 1.095479 4.962511 6.143526 3.916640 2.170355 3.435157 6.302378 7.264212 7.334163 4.954640 9.123573 4.445541 4.564842 2.342796 3.771796 4.348149 0.000000 4.924433 4.292902 4.941121 4.665407 3.654804 2.690227 3.175932 4.806709 3.165330 2.171412 3.587391 3.074154 3.665535 1.095808 3.438571 3.502391 4.055306 3.977125 2.178969 3.920757 3.439188 5.860768 4.964670 2.808334 4.202223 5.385865 5.555463 3.359641 4.231811 0.000000 4.720996 3.343648 9.086346 4.553589 4.993482 2.710964 3.660440 5.410518 5.773397 2.176087 3.165164 6.286216 6.466435 3.435996 1.094097 7.335793 7.513246 7.900828 3.927357 2.172543 3.439589 9.904140 5.859910 3.845047 3.609023 6.445517 5.497415 6.136180 6.411796 4.336513 0.000000 7.049406 7.772606 2.563022 7.903005 4.647954 5.761432 5.161826 5.880074 3.454143 5.872174 6.620826 2.181948 3.915940 4.978585 7.156928 1.094164 3.434107 2.168349 5.627044 7.626368 6.956130 4.024663 7.706068 4.608627 6.097595 5.886627 6.611404 2.511379 5.010578 4.027113 7.940277 0.000000 5.333207 6.229479 2.794999 9.347790 4.669584 5.630860 5.677953 5.003859 3.440335 6.282073 5.522172 3.918825 2.166586 5.831461 7.659754 3.451884 1.093981 2.192066 6.900833 8.501688 8.171808 2.592728 9.417559 5.949658 6.621647 4.522632 6.074936 5.014059 2.478103 4.834606 8.187292 4.347730 0.000000 7.182151 5.788925 6.344387 2.790259 6.011551 4.645609 5.234639 7.203820 5.579446 3.434791 5.569150 5.135946 6.084996 2.169302 3.926989 5.244698 6.201675 5.797734 1.093695 3.458232 2.194455 7.258420 2.587685 4.590299 6.074680 7.857014 7.837037 5.137595 6.674261 2.496583 5.020827 5.316955 6.883590 0.000000 7.064754 5.136803 9.937432 2.559185 6.927959 4.672665 5.558818 7.641926 7.398861 3.445339 5.323555 7.531039 8.108821 3.918678 2.183747 8.327363 8.878715 8.975421 3.439832 1.093889 2.168094 10.808858 4.021170 5.302599 5.696599 8.641386 7.817326 7.280005 8.253184 5.014358 2.526612 8.681635 9.562741 4.351041 0.000000 7.455002 7.682372 2.133501 9.530881 6.577781 7.175286 7.348950 7.189784 5.199761 7.411107 7.242130 5.129021 4.230637 6.557739 8.743508 4.094748 2.883116 2.776255 7.240710 9.269743 8.598005 1.107436 9.238933 7.345322 8.401506 6.825381 8.258049 6.134279 4.739649 5.531103 9.476383 4.523508 2.390639 6.869406 10.332691 0.000000 7.650848 8.530939 2.133714 10.778921 6.561976 7.743500 7.608524 7.041605 5.192027 8.232840 7.816803 5.121380 4.224878 7.520032 9.631389 4.093111 2.870499 2.771554 8.372450 10.312929 9.749197 1.107541 10.567405 7.660795 8.573495 6.456129 8.044391 6.115577 4.751695 6.440541 10.275996 4.519441 2.381411 8.083362 11.398574 1.809621 0.000000 8.865349 9.308813 2.048944 10.530208 7.564508 8.462516 8.400238 8.284181 6.124800 8.662767 8.705326 5.717912 5.371018 7.699685 10.013973 4.433562 3.963666 3.327822 8.278201 10.469898 9.682488 1.099734 10.078331 8.247575 9.438929 7.855491 9.290210 6.598066 6.051158 6.636867 10.799923 4.492315 3.686424 7.765019 11.545299 1.804812 1.804639 0.000000 10.195151 8.200567 9.837729 2.048480 9.326049 7.550580 8.250951 10.445002 9.137997 6.106192 8.398691 8.680750 9.711850 5.365802 5.714546 8.827226 9.868584 9.436529 3.959777 4.429796 3.327326 10.692626 1.099682 7.573365 8.811924 11.241624 10.902558 8.472015 10.208760 6.060755 6.601593 8.725900 10.494521 3.681436 4.484608 10.240823 11.603665 11.045559 0.000000 9.047802 7.044182 8.330256 2.132908 8.265083 6.548021 7.359333 9.362066 7.904436 5.171371 7.288075 7.519959 8.295805 4.219284 5.113809 7.544751 8.343577 7.971107 2.873375 4.083660 2.770513 9.071694 1.107261 6.771209 8.082732 10.060665 9.960306 7.508323 8.776698 4.751986 6.112472 7.537346 8.882676 2.388295 4.505347 8.547034 9.985807 9.443895 1.804822 0.000000 9.258189 7.693638 8.321237 2.134100 7.997985 6.553401 7.028480 9.230940 7.709475 5.191745 7.566938 7.093234 8.370416 4.230156 5.139270 7.195647 8.481754 7.917034 2.874701 4.106593 2.781848 9.302026 1.107568 6.232001 7.673519 9.974092 9.714038 6.836901 8.992208 4.764041 6.147557 7.015634 9.196418 2.375662 4.533471 8.977289 10.199502 9.655493 1.804621 1.810166 0.000000 C17H18N2O2S2 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 0 328.32409999999976 AuxInfo=1/0/N:22,23,12,13,14,15,16,17,19,20,7,8,9,10,18,21,11,5,6,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,22.1/rA:41SS1OONNCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s1s5;s5;s6;s1s2s6;s9;s9;s10;s10;s12;s13;s3s16s17;s14;s15;s4s19s20;s3;s4;s7;s7;s8;s8;s12;s13;s14;s15;s16;s17;s19;s20;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2422007 0.1558728 0.1111368 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= 16653 NPrTT= 83156 LenC2= 14019 LenP2D= 42875. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 5.70D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 273 273 274 275 275 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1713.02153283105 -1713.06091772906 -0.039384898016 -1713.16524241926 -0.104324690194 -1712.61195769118 0.553284728078 -1713.23975029744 -0.627792606265 -1713.27838985177 -0.038639554327 -1713.28222862920 -0.003838777432 -1713.28273418935 -0.000505560150 -1713.28282485344 -0.000090664092 -1713.28283917174 -0.000014318299 -1713.28290760796 -0.000068436218 -1713.28291129703 -0.000003689066 -1713.28290926086 0.000002036167 -1713.28291216717 -0.000002906308 -1713.28291231271 -0.000000145544 -1713.28291231906 -0.000000006344 -1713.28291231963 -0.000000000572 -1713.28291231969 -0.000000000064 -1713.28291231967 0.000000000018 -1713.28291232 19 1.706647792435e+03 -8.338111729166e+03 2.763402418480e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 261052 IEndB= 261052 NGot= 402653184 MDV= 402488579 LenX= 402488579 LenY= 402408614 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 402652488 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 126 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.74D-14 1.00D-09 XBig12= 5.57D+02 8.45D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.74D-14 1.00D-09 XBig12= 1.83D+02 2.58D+00. 123 vectors produced by pass 2 Test12= 1.74D-14 1.00D-09 XBig12= 1.32D+00 9.98D-02. 123 vectors produced by pass 3 Test12= 1.74D-14 1.00D-09 XBig12= 8.83D-04 2.36D-03. 97 vectors produced by pass 4 Test12= 1.74D-14 1.00D-09 XBig12= 1.72D-07 3.50D-05. 15 vectors produced by pass 5 Test12= 1.74D-14 1.00D-09 XBig12= 1.71D-11 2.65D-07. 3 vectors produced by pass 6 Test12= 1.74D-14 1.00D-09 XBig12= 3.37D-15 5.68D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 607 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 245.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 272.707 5.383 271.948 1.276 -2.740 190.814 475.014 10.229 519.074 26.481 -22.722 428.804 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6547.500S 2018-04-13T22:08:15.000+02:00 -88.08949 -88.02730 -18.79870 -18.79783 -14.05281 -14.04124 -9.99476 -9.98688 -9.97131 -9.97128 -9.96772 -9.95627 -9.95525 -9.95192 -9.94803 -9.91849 -9.91648 -9.91606 -9.91585 -9.91457 -9.91447 -9.91404 -9.90882 -7.69014 -7.62921 -5.71331 -5.70812 -5.70021 -5.65283 -5.64546 -5.64022 -0.97416 -0.97369 -0.91742 -0.86942 -0.78467 -0.77880 -0.73341 -0.70227 -0.69466 -0.69038 -0.68638 -0.65779 -0.65398 -0.63369 -0.62750 -0.58819 -0.56569 -0.56291 -0.55945 -0.53415 -0.51079 -0.49159 -0.48465 -0.47201 -0.46611 -0.45294 -0.43930 -0.43523 -0.41866 -0.41821 -0.41732 -0.40729 -0.40653 -0.39773 -0.38786 -0.38695 -0.38054 -0.37567 -0.37153 -0.36204 -0.35732 -0.34700 -0.34333 -0.33096 -0.32947 -0.32241 -0.31324 -0.30229 -0.28907 -0.28747 -0.28471 -0.28336 -0.23980 -0.23506 -0.22933 -0.21789 -0.19864 -0.18564 -0.18229 -0.16673 -0.05689 -0.04991 -0.04415 -0.03814 -0.03210 -0.01106 0.00556 0.03731 0.03936 0.06322 0.07463 0.08120 0.08372 0.08666 0.08908 0.09421 0.09975 0.10415 0.10757 0.11494 0.12610 0.13862 0.13894 0.14286 0.14469 0.15116 0.15349 0.16241 0.16311 0.16419 0.16739 0.17152 0.18461 0.18606 0.19096 0.19916 0.20035 0.20777 0.21414 0.22627 0.22718 0.23412 0.24699 0.24787 0.26583 0.27270 0.27995 0.28321 0.28586 0.28884 0.28973 0.29180 0.29554 0.29880 0.30766 0.31737 0.31937 0.32293 0.34056 0.34313 0.34805 0.35099 0.35532 0.35798 0.36603 0.36697 0.37631 0.38409 0.38829 0.39520 0.39914 0.40293 0.40540 0.41950 0.42214 0.42522 0.42621 0.43309 0.43652 0.44424 0.44774 0.45226 0.46471 0.47713 0.48248 0.48589 0.49465 0.51518 0.51674 0.53160 0.54369 0.55539 0.57063 0.58325 0.58931 0.60172 0.60837 0.61502 0.62352 0.63498 0.63850 0.64792 0.65524 0.66011 0.66979 0.69037 0.69682 0.71736 0.72183 0.74152 0.76355 0.77731 0.78530 0.78813 0.80378 0.81347 0.83893 0.85129 0.85979 0.86415 0.87532 0.89742 0.90944 0.91393 0.91776 0.93719 0.94888 0.96760 0.97955 0.99253 0.99964 1.02134 1.03798 1.04117 1.04237 1.04913 1.06462 1.06725 1.07697 1.08247 1.10649 1.11680 1.11950 1.12877 1.14963 1.17286 1.19017 1.20229 1.22330 1.27813 1.29380 1.33920 1.36872 1.38772 1.45481 1.48365 1.50099 1.55061 1.78581 1.79584 5.13506 5.14822 5.16723 5.20504 5.21216 5.23063 7.36632 7.49562 22.28074 22.29200 22.43271 22.50062 22.50739 22.50906 22.52990 22.54681 22.56801 22.57739 22.57906 22.62079 22.63181 22.70430 22.70841 22.77155 22.77977 31.52144 31.54042 41.55320 41.55670 191.59161 191.75315 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 41 S S O O N N 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 0.245177 0.068592 -0.265752 -0.263618 -0.138717 -0.069255 -0.442746 -0.727300 0.468776 0.426428 -0.642916 -0.375786 -0.328503 -0.333982 -0.299550 -0.352227 -0.363910 0.318777 -0.347480 -0.336345 0.326100 -0.537852 -0.538274 0.262322 0.266010 0.287596 0.292575 0.241754 0.263991 0.255623 0.260506 0.253691 0.244169 0.244745 0.253481 0.223857 0.221934 0.246090 0.247080 0.225049 0.219891 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 S S O O N N C C C C C C C C C C C C C C C C C 0.245177 0.068592 -0.265752 -0.263618 -0.138717 -0.069255 0.085585 -0.147129 0.468776 0.426428 -0.642916 -0.134032 -0.064512 -0.078359 -0.039044 -0.098537 -0.119741 0.318777 -0.102735 -0.082864 0.326100 0.154030 0.153745 0.00000 -9.00082375e-01 1.74495530e+00 -1.17438484e+00 2.72706906e+02 5.38253325e+00 2.71948313e+02 1.27609390e+00 -2.73993256e+00 1.90814083e+02 -12.5639 -4.9522 -3.2624 -0.0009 -0.0004 0.0006 10.9926 15.0041 32.8080 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 3.8626 13.8879 32.7559 38.5028 50.2779 70.0371 86.6394 102.6917 103.8131 142.0314 169.6507 178.4642 199.7598 226.7748 236.2391 240.2820 255.5640 287.5282 302.3025 323.7249 342.3070 379.5905 392.5786 415.6236 415.9298 426.6798 437.3305 463.2620 490.7758 501.9048 510.2603 527.5303 540.4429 553.5096 570.7579 614.6058 632.9880 645.4107 674.3975 715.6121 724.1424 733.0747 789.7494 798.4376 808.2746 814.4830 831.9913 834.2654 894.4418 922.0628 937.1783 938.8271 956.3380 960.9284 974.0948 987.4257 988.0358 995.9449 999.1989 1017.4871 1046.1556 1106.5492 1112.4307 1112.7405 1115.2706 1143.0615 1155.2037 1156.5886 1171.4935 1185.0133 1189.3567 1192.9414 1229.2666 1232.9544 1256.1887 1263.6484 1290.5847 1303.8740 1307.0684 1368.7000 1369.7541 1375.1994 1405.0000 1418.7172 1427.0631 1436.0418 1436.6437 1453.0610 1466.4380 1466.7246 1467.9199 1472.4876 1473.5519 1495.2082 1503.3598 1582.6498 1583.1758 1617.5226 1625.5650 2960.1192 2960.4006 3000.9566 3047.8702 3048.1394 3049.0029 3112.9617 3126.4857 3126.9405 3137.1117 3137.9621 3139.7981 3141.7754 3154.7891 3165.0893 3166.7668 3169.1277 3176.3361 3.7504 4.8892 9.8320 3.9749 5.1715 4.4421 9.8127 4.0361 4.8173 4.2559 5.4406 3.6635 2.7302 1.4918 2.0190 1.6146 2.6882 9.3856 4.6548 7.4000 3.5800 6.0163 6.4503 3.1174 2.9670 6.1060 3.7373 4.2031 3.8294 3.8894 4.3289 5.6489 4.8118 2.9644 4.4277 5.6233 6.8534 6.1365 4.6746 4.4732 3.8700 4.6388 5.1280 4.6304 1.3038 1.2987 1.6860 1.7198 1.6413 3.9747 1.3875 1.4899 1.3712 1.3576 4.1321 8.2385 7.7908 3.3762 2.6422 2.7610 2.0490 1.3103 1.2642 1.2601 1.3782 2.6852 1.3232 1.3258 1.2025 1.2991 1.6838 1.8936 3.0171 3.3899 1.4347 1.7834 1.3993 1.7810 1.3593 5.4380 2.5280 4.1283 2.0873 3.8043 3.3842 1.1795 1.1705 1.1159 1.0501 1.0508 1.1106 1.0869 1.0801 2.3897 2.4485 7.5961 7.4604 6.4239 6.3491 1.0330 1.0330 1.0671 1.1033 1.0589 1.1040 1.0986 1.0994 1.0994 1.0901 1.0938 1.1047 1.0892 1.0885 1.0943 1.0950 1.0960 1.0977 0.0000 0.0006 0.0062 0.0035 0.0077 0.0128 0.0434 0.0251 0.0306 0.0506 0.0923 0.0687 0.0642 0.0452 0.0664 0.0549 0.1034 0.4572 0.2506 0.4569 0.2472 0.5107 0.5857 0.3173 0.3024 0.6550 0.4211 0.5315 0.5434 0.5773 0.6641 0.9262 0.8281 0.5351 0.8498 1.2515 1.6179 1.5061 1.2526 1.3497 1.1957 1.4688 1.8844 1.7392 0.5019 0.5076 0.6876 0.7052 0.7736 1.9910 0.7180 0.7737 0.7389 0.7386 2.3100 4.7327 4.4810 1.9731 1.5543 1.6841 1.3213 0.9453 0.9218 0.9192 1.0100 2.0672 1.0403 1.0449 0.9723 1.0748 1.4034 1.5877 2.6862 3.0362 1.3339 1.6779 1.3732 1.7840 1.3682 6.0022 2.7945 4.5999 2.4277 4.5115 4.0606 1.4331 1.4234 1.3881 1.3304 1.3319 1.4100 1.3885 1.3817 3.1477 3.2604 11.2102 11.0171 9.9025 9.8849 5.3328 5.3339 5.6622 6.0388 5.7966 6.0468 6.2722 6.3314 6.3334 6.3206 6.3458 6.4163 6.3342 6.3828 6.4592 6.4698 6.4857 6.5250 0.3038 0.4738 2.0061 0.9921 2.1983 1.5586 0.4182 4.7628 1.2348 5.3639 4.6273 1.4908 2.0322 0.7237 0.9131 2.2681 1.5236 0.6673 2.1990 2.9234 2.9572 5.0679 2.9342 0.3467 0.4171 8.3972 2.0264 0.2576 3.9500 23.1273 6.0863 29.1960 13.7195 29.6740 6.9958 23.9964 0.8839 18.9604 9.6188 12.5187 5.2527 3.4778 10.8181 15.2739 5.9401 9.5510 30.2958 116.9977 10.5769 23.4959 3.3983 12.1758 1.6130 1.3293 28.2923 33.3881 62.3734 12.1592 26.2562 181.1597 12.1725 11.3957 0.8460 0.1458 12.8893 24.2148 1.7613 1.4215 40.6871 87.0614 32.4650 125.7281 229.4017 117.0710 35.2411 57.2775 27.5847 98.7142 10.1927 12.6508 12.0356 4.9908 54.9128 11.2209 10.6802 19.0750 15.8754 19.8545 14.5719 15.2962 16.3198 72.6781 73.7769 165.2558 264.1824 8.9423 5.5489 46.1366 8.4967 61.4506 66.1449 40.4028 37.9910 41.5349 46.3156 5.4442 26.1177 27.0147 4.4010 14.4288 1.0242 3.8915 5.3108 10.8250 7.6812 4.6983 2.9779 16 16 8 8 7 7 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 0.00 0.03 0.05 0.05 0.01 -0.01 -0.05 0.01 -0.05 0.02 -0.02 -0.06 0.00 0.00 0.02 0.00 0.00 0.01 -0.01 0.01 0.01 0.01 0.00 0.04 -0.01 0.00 0.01 0.01 0.00 0.00 0.02 0.01 0.01 0.01 0.00 0.01 -0.04 0.00 -0.01 0.02 -0.03 0.19 0.00 0.01 -0.21 0.00 0.00 -0.01 -0.06 0.01 -0.03 -0.04 0.00 -0.03 0.03 -0.03 0.18 0.01 0.01 -0.22 0.02 -0.02 -0.03 -0.09 0.01 -0.08 0.04 -0.05 0.14 -0.01 0.01 0.02 -0.01 0.01 0.00 0.00 -0.01 0.03 0.02 -0.01 0.05 0.03 0.00 0.02 -0.06 0.01 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