Gaussian 09 GINC-KIMIK2063 CBGUSER 000283641 EM64L-G09RevD.01 27-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 256.23499999999984 0 1 AuxInfo=1/0/N:6,7,8,13,14,19,17,18,15,16,10,11,12,9,5,4,2,3,1/E:(1,2,3)(4,5)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:41SO1O1CC3CCCC3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;s2s4;s4;s4;s4;;s5s9;s1s9;s9;s1;s1;s12;s12;s15;s16;s17s18;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s11;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27611.inp" -scrdir="/scratch/" chk=000283641.chk nprocshared=4 mem=3GB #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 000283641 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 16 16 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 1 1 1 1 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 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 1 1 1 1 2 4 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 3 11 13 14 5 5 6 7 8 10 20 21 22 23 24 25 26 27 28 10 11 12 29 30 15 16 31 32 33 34 35 36 17 37 18 38 19 39 19 40 41 1.4574 1.5728 1.7528 1.7419 1.2193 1.5567 1.5371 1.5348 1.5353 1.4626 1.0947 1.0961 1.0952 1.0959 1.0961 1.0943 1.0982 1.0963 1.0922 1.3593 1.4272 1.4956 1.0887 1.0914 1.4043 1.4026 1.1016 1.0971 1.0992 1.0966 1.0987 1.1092 1.3967 1.0934 1.3983 1.0949 1.3993 1.0885 1.3977 1.0884 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 11 11 13 5 5 5 6 6 7 2 2 4 4 4 4 20 20 21 4 4 4 23 23 24 4 4 4 26 26 27 10 10 11 5 5 9 1 1 9 9 9 15 1 1 1 31 31 32 1 1 1 34 34 35 12 12 17 12 12 18 15 15 19 16 16 19 17 17 18 1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 6 6 6 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 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 3 3 13 13 14 14 3 3 3 11 11 11 14 14 14 3 3 3 11 11 11 13 13 13 6 6 7 7 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 2 2 4 4 11 11 12 12 10 10 12 12 10 10 11 11 9 9 16 16 9 9 15 15 12 12 37 37 12 12 38 38 15 15 39 39 16 16 40 40 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 9 30 9 30 9 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 2 10 2 10 2 10 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 9 29 9 29 5 29 5 29 1 30 1 30 15 16 15 16 17 37 17 37 18 38 18 38 19 39 19 39 19 40 19 40 18 41 18 41 17 41 17 41 74.1456 -103.6384 -163.872 18.344 -51.9513 130.2647 66.2737 -173.6854 -51.5144 -63.7556 56.2853 178.4563 178.774 -61.1851 60.9859 61.044 -175.2057 -57.25 -165.9177 -42.1674 75.7882 -51.1773 72.573 -169.4713 106.9161 -70.5074 -132.4182 50.1583 -12.4404 170.1362 62.8734 -57.7893 -177.2327 -56.7322 -177.3948 63.1618 -178.44 60.8973 -58.5461 -61.1147 58.5747 178.4536 57.691 177.3805 -62.7406 179.4758 -60.8348 59.0441 55.0382 -62.8386 176.1269 -63.0186 179.1047 58.0702 174.6368 56.76 -64.2745 42.4403 -137.0205 -140.2408 40.2984 -175.384 4.0513 6.1397 -174.425 178.9875 -3.0841 -2.4727 175.4558 115.8621 -63.2889 -62.6887 118.1603 179.6668 -0.0541 -1.175 179.1042 -179.3797 3.32 1.4654 -175.8349 0.1704 179.9461 179.8924 -0.3319 -0.7529 -179.4121 176.5274 -2.1319 0.5505 179.8208 -179.2243 0.0459 -0.2595 -179.5291 178.3936 -0.8761 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 220 246 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= 13203 NPrTT= 65444 LenC2= 11867 LenP2D= 37399. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 7.65D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 220 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00100 0.00251 0.00279 0.00307 0.00319 0.00652 0.01036 0.01039 0.01558 0.01799 0.01941 0.02017 0.02078 0.02091 0.02102 0.02107 0.02114 0.02115 0.02121 0.02156 0.02356 0.03243 0.03701 0.04041 0.05059 0.05315 0.05359 0.05505 0.05548 0.05589 0.05592 0.05646 0.05845 0.06504 0.06685 0.06748 0.06885 0.07036 0.07823 0.08688 0.11523 0.14084 0.15130 0.15596 0.15800 0.15898 0.15937 0.15975 0.15997 0.15999 0.15999 0.16000 0.16000 0.16001 0.16003 0.16008 0.16014 0.16021 0.16034 0.16057 0.16099 0.16169 0.16349 0.16737 0.17972 0.18283 0.21982 0.22002 0.22382 0.23055 0.23432 0.23621 0.24327 0.25250 0.26022 0.26912 0.28966 0.29141 0.29299 0.30212 0.32018 0.32686 0.33498 0.33558 0.33775 0.33840 0.33906 0.34060 0.34101 0.34116 0.34123 0.34176 0.34264 0.34299 0.34366 0.34440 0.34446 0.34606 0.34654 0.34895 0.34994 0.35016 0.35092 0.36536 0.37311 0.39336 0.41610 0.41702 0.43395 0.45195 0.45700 0.46059 0.48491 0.54946 0.58629 0.74609 0.96716 RFO step: Lambda=-2.56367284D-07. 1 2 3 0.00152050 0.00000160 0.00000000 0.00000125 0.00000064 0.00000064 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 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 D94 D95 D96 D97 3.16638 3.37112 3.61244 3.63016 2.41594 2.96159 2.94199 2.94155 2.92274 2.76718 2.08859 2.08944 2.09185 2.08854 2.08896 2.09203 2.08542 2.08543 2.09134 2.64483 2.70656 2.84586 2.07506 2.07068 2.68125 2.68108 2.07679 2.07488 2.07642 2.07903 2.07437 2.07387 2.67434 2.06871 2.66426 2.06898 2.67013 2.07019 2.67802 2.07079 2.07094 2.21707 1.85747 1.83623 1.77079 1.94191 1.79491 1.91047 1.91840 1.90743 1.91581 1.90660 1.90502 2.09113 2.15920 2.03283 1.95905 1.93389 1.91636 1.88389 1.88253 1.88586 1.96138 1.93387 1.91578 1.88291 1.88125 1.88630 1.93712 1.93679 1.92001 1.86682 1.90120 1.90062 2.06968 2.15486 2.05681 2.21476 2.03166 2.03611 2.16531 1.91660 2.13696 2.10099 2.10056 2.07960 1.84511 1.89993 1.83164 1.95989 1.93915 1.97812 1.82950 1.88059 1.83966 1.98524 1.95324 1.96270 2.09915 2.09356 2.09041 2.10362 2.07981 2.09953 2.09925 2.08549 2.09844 2.09747 2.09039 2.09519 2.08715 2.09836 2.09759 1.22668 -1.54356 -2.94551 0.56744 -1.04665 2.46630 1.27709 -2.89714 -0.77427 -1.06962 1.03934 -3.12097 -3.08018 -0.97122 1.15165 1.03042 -3.13269 -1.03345 -2.79453 -0.67446 1.42478 -0.91133 1.20874 -2.97520 2.07530 -1.07441 -2.10241 1.03106 -0.01211 3.12136 1.06181 -1.04578 -3.12763 -1.04524 3.13036 1.04851 -3.13345 1.04215 -1.03970 -1.08589 1.02202 3.10403 1.01635 3.12427 -1.07691 3.10552 -1.06975 1.01227 1.02943 -1.04389 3.13483 -1.06037 -3.13370 1.04503 3.12795 1.05463 -1.04983 0.04187 -3.14020 -3.09125 0.00986 -3.12483 0.05734 -0.04994 3.13222 -2.95846 -0.23332 0.24607 2.97121 1.97136 -1.23924 -1.23648 1.83610 3.07305 -0.08079 -0.00035 3.12900 -3.06252 0.10158 0.01090 -3.10818 -0.01235 3.13109 3.14146 0.00172 -0.00879 -3.13294 3.11003 -0.01412 0.01447 -3.14129 -3.12899 -0.00156 -0.00395 -3.13138 3.12016 -0.00728 0.00023 -0.00017 -0.00012 0.00010 -0.00004 -0.00006 -0.00001 0.00000 -0.00002 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00003 -0.00003 -0.00001 -0.00003 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00004 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00004 -0.00001 -0.00001 0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00003 -0.00001 0.00004 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00003 -0.00003 0.00000 0.00002 0.00000 0.00003 -0.00001 -0.00002 -0.00002 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00003 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 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3.37053 3.61119 3.63081 2.41595 2.96147 2.94191 2.94163 2.92263 2.76721 2.08853 2.08941 2.09181 2.08849 2.08891 2.09200 2.08538 2.08542 2.09130 2.64473 2.70658 2.84586 2.07499 2.07070 2.68125 2.68101 2.07680 2.07488 2.07641 2.07900 2.07432 2.07386 2.67427 2.06870 2.66423 2.06897 2.67009 2.07018 2.67797 2.07077 2.07091 2.21736 1.85696 1.83607 1.77107 1.94162 1.79541 1.91069 1.91821 1.90726 1.91594 1.90660 1.90503 2.09102 2.15911 2.03303 1.95908 1.93396 1.91642 1.88384 1.88247 1.88580 1.96132 1.93392 1.91576 1.88297 1.88125 1.88626 1.93704 1.93679 1.92003 1.86689 1.90130 1.90052 2.06969 2.15484 2.05681 2.21467 2.03167 2.03618 2.16535 1.91684 2.13633 2.10086 2.10068 2.07961 1.84535 1.90033 1.83179 1.95971 1.93882 1.97793 1.82958 1.88038 1.83935 1.98540 1.95330 1.96287 2.09914 2.09356 2.09042 2.10360 2.07986 2.09950 2.09925 2.08547 2.09846 2.09749 2.09040 2.09517 2.08714 2.09839 2.09756 1.22563 -1.54348 -2.94681 0.56727 -1.04736 2.46672 1.27846 -2.89564 -0.77270 -1.06846 1.04062 -3.11962 -3.07897 -0.96988 1.15305 1.03271 -3.13028 -1.03112 -2.79227 -0.67208 1.42709 -0.90862 1.21157 -2.97245 2.07531 -1.07427 -2.10223 1.03137 -0.01214 3.12146 1.06100 -1.04659 -3.12845 -1.04602 3.12957 1.04771 -3.13433 1.04126 -1.04059 -1.08721 1.02078 3.10277 1.01526 3.12325 -1.07794 3.10453 -1.07066 1.01133 1.02799 -1.04538 3.13347 -1.06198 -3.13535 1.04350 3.12618 1.05281 -1.05153 0.04258 -3.13953 -3.09068 0.01040 -3.12422 0.05798 -0.04940 3.13279 -2.95689 -0.23281 0.24771 2.97178 1.97040 -1.24029 -1.23751 1.83499 3.07302 -0.08071 -0.00031 3.12915 -3.06254 0.10157 0.01079 -3.10828 -0.01232 3.13113 3.14138 0.00165 -0.00870 -3.13285 3.11012 -0.01403 0.01443 -3.14140 -3.12904 -0.00168 -0.00396 -3.13132 3.12014 -0.00722 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000230 0.000026 0.005920 0.001520 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.607237e-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 1 1 1 1 2 4 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 3 11 13 14 5 5 6 7 8 10 20 21 22 23 24 25 26 27 28 10 11 12 29 30 15 16 31 32 33 34 35 36 17 37 18 38 19 39 19 40 41 1.6756 1.7839 1.9116 1.921 1.2785 1.5672 1.5568 1.5566 1.5466 1.4643 1.1052 1.1057 1.107 1.1052 1.1054 1.1071 1.1036 1.1036 1.1067 1.3996 1.4322 1.506 1.0981 1.0958 1.4189 1.4188 1.099 1.098 1.0988 1.1002 1.0977 1.0974 1.4152 1.0947 1.4099 1.0949 1.413 1.0955 1.4171 1.0958 1.0959 -DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 11 11 13 5 5 5 6 6 7 2 2 4 4 4 4 20 20 21 4 4 4 23 23 24 4 4 4 26 26 27 10 10 11 5 5 9 1 1 9 9 9 15 1 1 1 31 31 32 1 1 1 34 34 35 12 12 17 12 12 18 15 15 19 16 16 19 17 17 18 1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 6 6 6 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 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 11 13 14 13 14 14 6 7 8 7 8 8 4 10 10 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 11 12 12 9 29 29 9 30 30 15 16 16 31 32 33 32 33 33 34 35 36 35 36 36 17 37 37 18 38 38 19 39 39 19 40 40 18 41 41 127.029 106.4254 105.2082 101.4587 111.2634 102.841 109.4621 109.9163 109.2879 109.7681 109.2399 109.1497 119.8128 123.713 116.4725 112.2452 110.8038 109.7993 107.9391 107.861 108.0516 112.3787 110.8028 109.7661 107.8826 107.7877 108.0769 110.9885 110.9697 110.0086 106.9611 108.9308 108.8977 118.5838 123.4642 117.8464 126.8965 116.4056 116.6603 124.0632 109.8133 122.439 120.3778 120.3534 119.1525 105.717 108.8582 104.9452 112.2936 111.105 113.3382 104.8226 107.7499 105.405 113.7459 111.9123 112.4547 120.2723 119.952 119.7719 120.5288 119.1646 120.294 120.2783 119.49 120.2316 120.1763 119.7707 120.0454 119.5847 120.2275 120.1828 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 3 3 13 13 14 14 3 3 3 11 11 11 14 14 14 3 3 3 11 11 11 13 13 13 6 6 7 7 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 2 2 4 4 11 11 12 12 10 10 12 12 10 10 11 11 9 9 16 16 9 9 15 15 12 12 37 37 12 12 38 38 15 15 39 39 16 16 40 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 9 30 9 30 9 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 2 10 2 10 2 10 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 9 29 9 29 5 29 5 29 1 30 1 30 15 16 15 16 17 37 17 37 18 38 18 38 19 39 19 39 19 40 19 40 18 41 18 41 17 41 17 70.2833 -88.4394 -168.7654 32.5118 -59.9687 141.3086 73.1718 -165.9939 -44.3622 -61.2846 59.5497 -178.8186 -176.4814 -55.647 65.9847 59.039 -179.4897 -59.2121 -160.115 -38.6437 81.634 -52.2156 69.2557 -170.4667 118.9059 -61.5593 -120.4594 59.0754 -0.6941 178.8407 60.8371 -59.9189 -179.1999 -59.8876 179.3564 60.0754 -179.5333 59.7107 -59.5703 -62.2171 58.5574 177.848 58.2327 179.0073 -61.7022 177.9334 -61.292 57.9985 58.9821 -59.8108 179.6126 -60.7549 -179.5478 59.8755 179.2185 60.4256 -60.1511 2.3992 -179.9203 -177.1156 0.5649 -179.0393 3.2853 -2.8615 179.4632 -169.5072 -13.3682 14.0986 170.2376 112.9509 -71.0032 -70.8449 105.201 176.073 -4.6287 -0.02 179.2783 -175.4696 5.8202 0.6244 -178.0858 -0.7078 179.3984 179.9926 0.0988 -0.5038 -179.5043 178.1917 -0.8088 0.8293 -179.9825 -179.2777 -0.0895 -0.226 -179.4146 178.7717 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 256.23499999999984 AuxInfo=1/0/N:6,7,8,13,14,19,17,18,15,16,10,11,12,9,5,4,2,3,1/E:(1,2,3)(4,5)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:41SO1O1CC3CCCC3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;s2s4;s4;s4;s4;;s5s9;s1s9;s9;s1;s1;s12;s12;s15;s16;s17s18;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s11;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.627132 0.000000 1.457395 6.375002 0.000000 6.407236 2.407070 6.991971 0.000000 5.212770 1.219266 5.928973 1.556743 0.000000 6.961380 3.331731 7.730249 1.537094 2.501423 0.000000 6.280827 3.522065 6.587890 1.534808 2.520545 2.530362 0.000000 7.610776 2.702101 8.130435 1.535290 2.516093 2.516371 2.512478 0.000000 2.693033 3.045332 3.489366 3.782068 2.522779 4.485260 3.924401 4.936167 0.000000 3.925033 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0.000000 3.157113 2.910332 3.898359 4.665361 3.110897 5.338488 5.312610 5.504258 1.505963 2.559536 2.516795 0.000000 1.911622 7.260158 2.876335 7.745523 6.681092 7.773282 7.813664 9.140842 4.251480 5.255639 2.862098 4.898641 0.000000 1.920996 6.106964 2.861212 7.481814 6.054217 7.723485 8.002188 8.555458 3.641880 4.988010 3.059112 3.293509 2.996130 0.000000 3.294759 3.718701 3.377615 5.581287 4.068599 6.479895 5.990957 6.308895 2.538143 3.598270 3.232840 1.418854 5.199045 3.503805 0.000000 4.075744 3.026778 4.986543 5.023761 3.515503 5.502603 6.003981 5.645626 2.537759 3.301441 3.504126 1.418767 5.667896 3.570243 2.446891 0.000000 4.282835 4.454700 4.156876 6.623415 5.101305 7.554663 7.156407 7.125288 3.837244 4.856882 4.519343 2.457724 6.171665 3.951611 1.415200 2.823454 0.000000 4.899746 3.902850 5.536029 6.164707 4.675571 6.737084 7.170057 6.552066 3.833617 4.640478 4.710308 2.456170 6.560724 3.999517 2.826251 1.409864 2.445812 0.000000 4.990734 4.542759 5.184012 6.886202 5.363865 7.674636 7.687771 7.244184 4.346845 5.287152 5.129977 2.842925 6.787558 4.176842 2.452697 2.450437 1.412973 1.417146 0.000000 6.377773 3.971126 7.602022 2.224424 2.827335 1.105232 2.819089 3.512988 4.043403 2.799613 4.603239 5.191688 6.934925 7.206177 6.365807 5.478251 7.546295 6.813927 7.746780 0.000000 7.192430 3.475751 8.437919 2.206588 2.798229 1.105687 3.517494 2.779538 4.595147 3.432475 5.493481 5.315113 7.998876 7.635833 6.558940 5.189510 7.503683 6.344085 7.419127 1.787980 0.000000 8.015187 4.428759 9.133060 2.194670 3.516798 1.106957 2.784137 2.763545 5.465428 4.107669 6.236279 6.416775 8.688679 8.800894 7.514111 6.593085 8.591927 7.801543 8.727592 1.788121 1.790652 0.000000 6.229978 4.004264 6.944198 2.225865 2.849228 2.807850 1.105207 3.512471 4.016603 2.801127 4.582769 5.187191 6.996859 7.534802 5.874815 6.018975 7.159040 7.278448 7.784445 2.628628 3.834025 3.137594 0.000000 6.915670 3.496298 7.372537 2.206179 2.795715 3.517262 1.105431 2.790476 4.500256 3.387887 5.412172 5.247749 8.037980 8.088074 5.680691 6.051840 6.778692 7.096386 7.424320 3.834703 4.378088 3.804841 1.787111 0.000000 7.895857 4.435695 8.597417 2.194112 3.521375 2.797176 1.107057 2.748147 5.437903 4.104481 6.219935 6.396364 8.740346 9.056316 7.092005 7.020307 8.236886 8.178314 8.734431 3.176934 3.807575 2.576871 1.787347 1.790812 0.000000 8.097986 2.656085 8.995036 2.198328 2.780030 2.787304 3.502673 1.103556 5.258533 4.172850 6.538952 5.473170 9.347580 8.480693 6.374211 5.333124 7.049861 6.132473 6.952018 3.812681 2.579612 3.129019 4.383278 3.803441 3.773315 0.000000 8.010904 2.676573 8.618960 2.198093 2.786562 3.503815 2.782395 1.103562 5.235522 4.166372 6.521409 5.458561 9.371376 8.660818 6.035233 5.700842 6.758330 6.469547 6.966566 4.382511 3.796955 3.783884 3.815513 2.588001 3.102274 1.773761 0.000000 8.833353 3.837640 9.651995 2.188198 3.509150 2.766424 2.766822 1.106691 6.033547 4.741220 7.168279 6.555661 9.933440 9.541103 7.366360 6.713759 8.215689 7.642518 8.350798 3.788377 3.120996 2.537217 3.781823 3.142025 2.522634 1.798623 1.798255 0.000000 4.361176 3.358224 5.423593 2.684265 2.186366 2.857051 2.831157 4.191799 2.131610 1.098072 2.593093 3.524211 5.147770 5.479765 4.503061 4.291167 5.829181 5.664988 6.321694 2.248113 3.432927 3.747664 2.225642 3.373518 3.742390 4.616978 4.605461 4.845122 0.000000 2.389184 5.018826 3.576365 5.055454 4.180180 5.161864 5.043717 6.510227 2.221637 2.718139 1.095757 3.531667 2.782467 3.909277 4.207367 4.516344 5.542734 5.773863 6.210509 4.362515 5.565932 6.046388 4.231498 5.349250 5.960533 6.848649 6.787019 7.233922 2.409120 0.000000 2.449544 7.400196 3.149113 7.595360 6.682914 7.636494 7.457016 9.049683 4.415140 5.226899 2.995208 5.294115 1.098991 3.941103 5.566442 6.227830 6.675674 7.226454 7.427540 6.747080 8.005417 8.471539 6.549393 7.680707 8.325598 9.378067 9.276819 9.766976 4.935712 2.546505 0.000000 2.493333 7.276156 3.796393 7.674980 6.664416 7.500305 7.891879 9.075230 4.355663 5.259186 3.027255 5.056869 1.097979 3.105791 5.613324 5.604726 6.570235 6.551756 6.989664 6.624371 7.624431 8.407528 7.092298 8.249196 8.777916 9.196657 9.422352 9.841435 5.107176 2.930832 1.824513 0.000000 2.438249 8.105733 2.897049 8.752369 7.620863 8.835832 8.812590 10.114105 5.118906 6.224712 3.794028 5.552520 1.098795 3.145005 5.652050 6.284590 6.453533 7.002815 7.081519 8.018778 9.037150 9.766915 8.008530 8.969325 9.760094 10.302797 10.289522 10.939160 6.189083 3.823504 1.812393 1.835429 0.000000 2.445805 7.189357 2.992709 8.539923 7.126521 8.761891 8.993191 9.638978 4.665437 6.015222 3.916572 4.340583 3.013076 1.100176 4.358778 4.621076 4.657535 4.892323 4.910159 8.193199 8.690802 9.827438 8.468989 9.060996 10.044497 9.579356 9.729440 10.618639 6.435567 4.626461 4.035788 3.208063 2.770516 0.000000 2.486145 5.965557 3.788413 7.222395 5.860701 7.267149 7.887198 8.301011 3.614555 4.820761 3.093038 3.411990 3.220483 1.097710 4.013394 3.384460 4.513671 3.953524 4.484921 6.730741 7.071957 8.338110 7.436168 8.109568 8.897122 8.139666 8.534039 9.255511 5.268279 3.892688 4.182369 2.946310 3.558989 1.840644 0.000000 2.452480 5.661413 3.002659 7.335489 5.821914 7.752019 7.912512 8.261510 3.585121 4.951768 3.398230 2.801516 3.929169 1.097447 2.765042 3.004301 2.943996 3.159890 3.132464 7.377121 7.632176 8.849004 7.573891 7.885130 8.995687 8.147066 8.256472 9.299639 5.629508 4.395497 4.771943 4.137007 4.071956 1.820971 1.824724 0.000000 3.179532 4.191365 2.879277 5.726707 4.335530 6.707744 5.846273 6.547305 2.750901 3.733719 3.201403 2.182323 5.020830 3.896682 1.094714 3.441288 2.177094 3.920940 3.441824 6.524864 6.958134 7.686216 5.628173 5.435640 6.940350 6.788067 6.211314 7.545453 4.475877 4.000040 5.209796 5.610636 5.450665 4.630825 4.544150 3.326955 0.000000 4.512636 3.020582 5.676886 4.696397 3.343015 4.895594 5.846220 5.339572 2.737318 3.189382 3.668255 2.173836 5.857882 4.014854 3.435913 1.094856 3.917965 2.178008 3.444217 4.868254 4.431766 5.977094 5.870772 6.082402 6.785674 4.917773 5.597295 6.347693 4.070959 4.552414 6.404191 5.601264 6.574159 5.076556 3.533324 3.689405 4.342483 0.000000 4.828362 5.310833 4.316350 7.434294 5.960674 8.464528 7.825651 7.890281 4.710698 5.721444 5.277354 3.446041 6.686867 4.590205 2.174694 3.918895 1.095499 3.441720 2.180677 8.460931 8.479458 9.473803 7.825104 7.328357 8.897509 7.881818 7.411851 8.962609 6.650441 6.243263 7.147932 7.214492 6.842063 5.117248 5.308399 3.586881 2.498065 5.013298 0.000000 5.784453 4.469873 6.517134 6.695210 5.303060 7.132608 7.847561 6.947940 4.708772 5.394589 5.571646 3.446282 7.323404 4.670662 3.921998 2.173189 3.440049 1.095814 2.182698 7.273980 6.583719 8.167712 8.019626 7.843998 8.800370 6.369564 6.934698 8.007468 6.395899 6.610639 8.051220 7.192392 7.750933 5.500571 4.451328 3.906070 5.016665 2.506297 4.349987 0.000000 5.917345 5.441666 5.977217 7.847708 6.357716 8.654490 8.676550 8.080244 5.442608 6.364701 6.192865 3.938809 7.677508 4.933831 3.446393 3.443435 2.180959 2.184240 1.095894 8.777743 8.345818 9.691955 8.824598 8.368280 9.705490 7.724951 7.746905 9.181729 7.408690 7.277655 8.366125 7.886353 7.872030 5.523192 5.266055 3.861978 4.347139 4.350331 2.516265 2.516786 0.000000 0.4838628 0.2118967 0.1671627 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= 237 237 237 237 237 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 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= 13203 NPrTT= 65444 LenC2= 11690 LenP2D= 36564. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 9.78D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 235 235 235 236 236 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1169.32752820622 -1168.83018553494 0.497342671276 -1168.93189840463 -0.101712869687 -1169.75443368740 -0.822535282776 -1169.96011604301 -0.205682355605 -1169.99041813281 -0.030302089806 -1170.00207035669 -0.011652223880 -1170.00311020276 -0.001039846070 -1170.00322253005 -0.000112327291 -1170.00323715559 -0.000014625533 -1170.00324137016 -0.000004214572 -1170.00326466354 -0.000023293380 -1170.00326622808 -0.000001564542 -1170.00326536665 0.000000861431 -1170.00326690762 -0.000001540971 -1170.00326697332 -0.000000065698 -1170.00326697584 -0.000000002520 -1170.00326697584 0.000000000004 -1170.00326697589 -0.000000000054 -1170.00326697592 -0.000000000025 -1170.00326698 20 1.167155697307e+03 -6.024716419250e+03 2.046663680976e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197228 IEndB= 197228 NGot= 402653184 MDV= 402531403 LenX= 402531403 LenY= 402472398 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. -1.95031574e+00 1.57420523e+00 -7.41759508e-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 8 8 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 1 1 1 1 -0.016638402 0.029196289 -0.094930897 -0.005236345 -0.064922227 -0.042108650 -0.059430062 -0.055346654 0.184974959 -0.000079649 -0.003157513 0.000676166 0.013753511 0.052597944 0.035998369 0.001489637 0.003297293 -0.002069970 -0.001672720 0.002650759 0.003375690 -0.001824619 -0.003852644 -0.005267901 -0.021956319 -0.018444795 0.000804355 0.017976282 0.009916310 -0.005225854 0.122304489 0.037994230 -0.031423174 0.007915831 0.007043009 -0.003358622 -0.029968515 0.069884694 -0.021465098 -0.031038739 -0.065021096 -0.054917223 -0.001818622 0.007394426 0.010835001 0.002816831 -0.000604680 -0.014594087 -0.002751591 -0.004008119 0.008969895 0.000509238 -0.005179628 -0.008068150 -0.003655777 -0.010405293 0.002714117 -0.003751732 0.006025354 0.000945573 0.000058731 -0.001774983 -0.006235177 0.006737886 0.001386412 0.003354951 -0.003577273 0.004650106 0.000791714 -0.002282448 -0.005392711 0.002632389 0.008092009 0.001672501 0.002226026 0.000292288 -0.000465913 -0.003809546 -0.002223127 -0.003938490 0.003437979 0.007666119 0.004159446 0.003613540 -0.000611460 0.007838325 0.003466636 -0.010887235 0.005089163 0.002971827 0.008114688 -0.006349182 0.004974115 0.003800145 -0.004702509 -0.004920309 0.000148098 -0.013024251 0.003050258 -0.004352003 0.008836053 0.007460223 0.003878920 0.008290419 0.000451370 0.003963687 0.008693123 0.006804916 0.000496573 0.000200144 0.000158553 -0.003408613 -0.000384080 0.002278929 -0.001553545 -0.001304837 0.004365182 0.000270222 -0.003205734 -0.003787764 -0.001566389 -0.005330659 0.000849688 0.184974959 0.028049999 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1170.09829442729 -1170.09834650675 -0.000052079457 -1170.09834005568 0.000006451072 -1170.09834795038 -0.000007894707 -1170.09843251286 -0.000084562480 -1170.09843378971 -0.000001276842 -1170.09843253348 0.000001256230 -1170.09843417474 -0.000001641258 -1170.09843448495 -0.000000310219 -1170.09843448858 -0.000000003623 -1170.09843448902 -0.000000000438 -1170.09843448918 -0.000000000161 -1170.09843448916 0.000000000022 -1170.09843448918 -0.000000000027 -1170.09843449 14 1.165025549240e+03 -5.906828819752e+03 1.989313667452e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197228 IEndB= 197228 NGot= 402653184 MDV= 402531403 LenX= 402531403 LenY= 402472398 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. (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 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 -88.278057 -18.749703 -18.706559 -9.970183 -9.959119 -9.945530 -9.933064 -9.926318 -9.915960 -9.904005 -9.902671 -9.902313 -9.901540 -9.900346 -9.898565 -9.879890 -9.873233 -9.871740 -9.856735 -7.871704 -5.890648 -5.889751 -5.889042 -0.918484 -0.898929 -0.788175 -0.772608 -0.733130 -0.718685 -0.695354 -0.671572 -0.669754 -0.656184 -0.603595 -0.600983 -0.587150 -0.553217 -0.541429 -0.527631 -0.493863 -0.473196 -0.460513 -0.448353 -0.438457 -0.430917 -0.421422 -0.412452 -0.403301 -0.398157 -0.394905 -0.392956 -0.385046 -0.378124 -0.373858 -0.368104 -0.367292 -0.347847 -0.335315 -0.332602 -0.316243 -0.312315 -0.304074 -0.300089 -0.296379 -0.292650 -0.282816 -0.269525 -0.264873 -0.257211 -0.231629 -0.225942 -0.220238 -0.218535 -0.163169 -0.157608 -0.079259 -0.066672 -0.059617 -0.034455 -0.030308 -0.010947 0.033951 0.047509 0.051357 0.088553 0.091759 0.102025 0.104297 0.107514 0.125021 0.125991 0.130615 0.132808 0.134649 0.136649 0.142813 0.145800 0.149101 0.157003 0.162542 0.164840 0.166659 0.177065 0.184688 0.187359 0.190679 0.191295 0.198641 0.203904 0.216917 0.219736 0.221746 0.224922 0.232529 0.237113 0.246460 0.251720 0.253873 0.259613 0.269137 0.274125 0.285194 0.291715 0.295447 0.305812 0.307029 0.310917 0.327020 0.332937 0.338173 0.347670 0.351339 0.359927 0.364823 0.366910 0.374218 0.381686 0.384469 0.393129 0.399839 0.402611 0.411954 0.416614 0.423823 0.426761 0.447125 0.451581 0.457937 0.460562 0.476801 0.482722 0.496867 0.508208 0.509883 0.512920 0.532410 0.554807 0.560671 0.576954 0.585020 0.588188 0.597158 0.613584 0.621294 0.632901 0.647513 0.665069 0.675859 0.698457 0.711299 0.736350 0.765614 0.770563 0.777175 0.793764 0.799975 0.815598 0.833863 0.844637 0.880637 0.892905 0.912242 0.925409 0.929215 0.944391 0.959854 0.961753 0.978494 0.981037 0.992469 1.016293 1.023526 1.040622 1.055092 1.067777 1.088300 1.098074 1.104765 1.112357 1.128270 1.131850 1.139621 1.154002 1.171461 1.173444 1.181441 1.190276 1.216134 1.237485 1.253178 1.269606 1.285591 1.305515 1.356431 1.392098 1.408532 1.446619 1.525002 1.745099 5.103907 5.146916 5.190591 7.430537 22.323121 22.468391 22.493227 22.523492 22.545690 22.560532 22.600629 22.603917 22.641717 22.660410 22.666596 22.673748 22.684523 22.714541 22.777274 22.802169 41.422559 41.600462 191.690384 121.097794 29.120651 29.117121 15.954551 15.954255 15.956254 15.955188 15.953910 15.953881 15.956162 15.955697 15.955871 15.954522 15.954399 15.959553 15.953088 15.956759 15.956778 15.956493 18.403769 17.468666 17.471301 17.472163 2.493985 2.588700 1.931913 1.820041 1.587667 1.402279 1.416457 1.614545 1.620180 1.635224 1.337087 1.586518 1.612250 1.605833 1.450298 1.602541 1.369309 1.275176 1.323186 1.279230 1.226705 1.314297 1.073370 1.153517 1.315494 1.277119 1.454038 1.345777 1.410063 1.885015 1.010281 1.189721 1.204232 1.363636 1.006342 1.461060 1.046890 1.381053 1.183027 1.221478 1.418848 1.331276 1.490724 1.245001 1.413423 1.507804 1.778201 2.038700 1.332314 1.552607 1.609596 2.279923 2.625182 2.075564 2.134887 1.550033 1.513404 2.101598 2.093762 1.620912 1.506765 1.188652 1.224319 1.313078 1.044889 1.342956 1.187206 1.192571 1.075874 1.127204 1.204604 1.132536 1.242710 1.155858 1.367989 1.227092 1.358589 1.333563 1.363368 1.030287 1.197839 1.112269 0.919347 1.003221 1.265072 1.205078 1.225440 1.262642 1.335087 1.494241 1.236993 1.362159 1.316759 1.266897 1.447496 1.364406 1.281455 1.535751 1.264868 1.738789 1.411514 1.187239 1.228467 1.397069 1.707974 1.520875 1.624680 1.658219 1.502246 1.871556 1.610674 1.744548 1.542831 2.065395 1.655791 1.969758 0.992241 1.638212 2.037716 1.936155 1.825003 2.196392 2.338654 2.242366 2.442389 2.404114 2.112698 1.971169 2.020850 1.953528 1.884368 2.410258 2.182429 2.038859 2.333403 2.521762 2.262211 2.075987 2.300016 2.178889 2.595632 2.718296 2.370542 2.338792 2.210313 2.185099 2.538241 2.720443 2.471789 2.404378 2.536729 2.551546 2.653495 2.741705 2.765505 2.703194 2.936094 2.828519 2.820115 2.998460 2.893087 2.952016 2.964134 3.146549 2.995034 3.005929 2.830354 2.581509 2.865643 2.765383 2.899243 2.853325 2.848282 2.728010 2.651121 2.683008 2.833881 2.774699 2.871038 2.583382 2.654159 2.666491 2.677884 2.781490 2.933434 2.861030 2.786481 2.771290 2.655272 2.973264 2.861837 2.985324 3.952083 3.600253 3.066257 5.190135 13.866421 13.853595 13.820936 29.817696 57.408354 57.405187 57.400346 57.393119 57.406998 57.406252 57.404805 57.402820 57.397753 57.390652 57.399214 57.397813 57.396719 57.382408 57.380596 57.399003 105.857920 105.844045 495.443681 1.165025549240D+03 PT9426.800S 2018-03-27T05:31:12.000+02:00 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 40 41 S O O 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 H H H H 0.944922 -0.202925 -0.592924 0.224631 0.129662 -0.739531 -0.727374 -0.740087 0.654795 -0.581376 -0.860929 0.159246 -0.821427 -0.861037 -0.380396 -0.376995 -0.248362 -0.259676 -0.253595 0.209696 0.231175 0.219517 0.228422 0.225648 0.209692 0.235053 0.222852 0.202751 0.224200 0.293049 0.302625 0.269817 0.288524 0.281088 0.272846 0.343827 0.283515 0.290453 0.234475 0.233884 0.230269 0.00000 -9.94553 -9.93306 -9.92632 -9.91596 -9.90401 -9.90267 -9.90231 -9.90154 -9.90035 -9.89857 -9.87989 -9.87323 -9.87174 -9.85673 -7.87170 -5.89065 -5.88975 -5.88904 -0.91848 -0.89893 -0.78817 -0.77261 -0.73313 -0.71869 -0.69535 -0.67157 -0.66975 -0.65618 -0.60360 -0.60098 -0.58715 -0.55322 -0.54143 -0.52763 -0.49386 -0.47320 -0.46051 -0.44835 -0.43846 -0.43092 -0.42142 -0.41245 -0.40330 -0.39816 -0.39490 -0.39296 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0.77056 0.77718 0.79376 0.79998 0.81560 0.83386 0.84464 0.88064 0.89291 0.91224 0.92541 0.92922 0.94439 0.95985 0.96175 0.97849 0.98104 0.99247 1.01629 1.02353 1.04062 1.05509 1.06778 1.08830 1.09807 1.10476 1.11236 1.12827 1.13185 1.13962 1.15400 1.17146 1.17344 1.18144 1.19028 1.21613 1.23749 1.25318 1.26961 1.28559 1.30552 1.35643 1.39210 1.40853 1.44662 1.52500 1.74510 5.10391 5.14692 5.19059 7.43054 22.32312 22.46839 22.49323 22.52349 22.54569 22.56053 22.60063 22.60392 22.64172 22.66041 22.66660 22.67375 22.68452 22.71454 22.77727 22.80217 41.42256 41.60046 191.69038 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 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 -88.27806 -18.74970 -18.70656 -9.97018 -9.95912 -9.94553 -9.93306 -9.92632 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O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 0.74099 1.22745 0.97714 1.00639 1.10175 0.69626 1.79862 1.79675 1.79756 0.20918 0.21025 0.20926 0.71692 0.68583 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C C H H H H H H H H H H H H H H H H H H H H H H 0.653218 -0.244007 -0.551424 0.186770 0.126754 -0.709539 -0.704109 -0.717398 0.531283 -0.474019 -0.729834 0.268374 -0.723157 -0.729512 -0.385871 -0.374000 -0.235473 -0.228635 -0.250337 0.209337 0.222725 0.208059 0.206231 0.227199 0.206499 0.225532 0.228031 0.189732 0.203026 0.261906 0.286054 0.268894 0.275290 0.265200 0.267550 0.331422 0.274991 0.247378 0.231506 0.226256 0.228097 0.00000 -2.06321966e+00 1.82287039e+00 -1.43980962e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.2442 4.6333 -3.6596 7.8969 -113.4748 -108.0534 -125.8916 -1.7974 14.2065 -3.0841 2.3318 7.7532 -10.0850 -1.7974 14.2065 -3.0841 -2.1381 -37.8132 14.9454 -51.4590 27.5976 -41.8663 31.6268 -44.9548 6.5340 17.6875 -5800.6982 -2194.0034 -739.1307 -134.9854 377.3678 -97.6733 -31.6378 214.2053 -69.7939 -1269.4430 -1213.3494 -523.2641 -97.7434 65.3992 12.7756 0 -1170.0984345 2.775E-9 5.468E-5 1.7336329,5.764303,-7.4979359,-1.336303,10.5622139,-2.2929429 C01 [X(C16H22O2S1)] -2.0632197 1.8228704 -1.4398096 @ 0.000282263 0.000249393 -0.000253403 0.000013402 0.000044658 -0.000012823 -0.000100225 -0.000053037 0.000198598 -0.000051150 -0.000030458 -0.000034484 0.000059703 0.000003527 0.000063779 0.000012827 -0.000004925 0.000001409 0.000001639 0.000012202 0.000032243 0.000002603 0.000006562 -0.000009859 0.000021634 0.000009490 0.000021724 -0.000056714 0.000024783 -0.000034245 -0.000169415 -0.000034926 0.000024983 -0.000008088 -0.000010585 0.000018965 0.000038046 -0.000141290 0.000072685 -0.000066800 -0.000083227 -0.000078945 -0.000009651 -0.000033147 -0.000013372 0.000004321 -0.000000593 -0.000004772 0.000011958 0.000018722 -0.000010021 -0.000009324 -0.000003022 0.000026906 0.000009529 0.000018936 -0.000012010 0.000016769 -0.000013143 -0.000005234 0.000004191 0.000013394 0.000012132 -0.000020053 -0.000002487 -0.000004385 0.000008732 -0.000017822 -0.000007263 0.000002678 0.000013207 -0.000013859 -0.000018507 -0.000010493 0.000002686 -0.000005955 0.000012223 0.000011169 0.000007404 0.000016363 -0.000001464 -0.000018817 -0.000008989 0.000007832 0.000000794 -0.000031424 -0.000009040 0.000018355 -0.000013086 -0.000006711 -0.000012950 0.000008038 -0.000010803 -0.000012067 0.000000042 0.000002414 0.000005035 0.000023057 -0.000003967 0.000017760 0.000004542 -0.000013756 0.000014403 -0.000005858 0.000013524 -0.000006741 0.000003712 0.000018753 -0.000000157 -0.000000470 -0.000003557 -0.000003889 -0.000000722 0.000006834 0.000004664 0.000004766 -0.000007622 0.000002392 0.000003163 0.000011012 0.000009401 0.000008926 0.000003948 256.23499999999984 AuxInfo=1/0/N:6,7,8,13,14,19,17,18,15,16,10,11,12,9,5,4,2,3,1/E:(1,2,3)(4,5)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:41SO1O1CC3CCCC3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;s2s4;s4;s4;s4;;s5s9;s1s9;s9;s1;s1;s12;s12;s15;s16;s17s18;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s11;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000283641 EM64L-G09RevD.01 27-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C16H22O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 256.23499999999984 0 1 AuxInfo=1/0/N:6,7,8,13,14,19,17,18,15,16,10,11,12,9,5,4,2,3,1/E:(1,2,3)(4,5)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:41SO1O1CC3CCCC3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;s2s4;s4;s4;s4;;s5s9;s1s9;s9;s1;s1;s12;s12;s15;s16;s17s18;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s11;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28621.inp" -scrdir="/scratch/" chk=000283641-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 000283641 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 16 16 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 1 1 1 1 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 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| 0.000285 0.000082 0.092979 0.026980 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.924252e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1582.3911677282 242 556 242 75 75 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 0 256.23499999999984 AuxInfo=1/0/N:6,7,8,13,14,19,17,18,15,16,10,11,12,9,5,4,2,3,1/E:(1,2,3)(4,5)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:41SO1O1CC3CCCC3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;s2s4;s4;s4;s4;;s5s9;s1s9;s9;s1;s1;s12;s12;s15;s16;s17s18;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s11;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.755176 0.000000 1.675578 6.502802 0.000000 6.680875 2.466344 7.573185 0.000000 5.399933 1.278459 6.277420 1.567205 0.000000 7.007939 3.516526 8.154608 1.556836 2.550632 0.000000 6.860621 3.533816 7.546402 1.556603 2.557571 2.546760 0.000000 7.929053 2.736290 8.731426 1.546646 2.539598 2.530366 2.528762 0.000000 2.845323 3.015050 3.879647 3.921298 2.562024 4.414498 4.372331 5.099619 0.000000 4.108863 2.420094 5.114918 2.578059 1.464330 3.088764 3.074402 3.890124 1.399584 0.000000 1.783920 4.433852 3.096790 4.989898 3.831906 5.243254 5.210330 6.321248 1.432247 2.434809 0.000000 3.157114 2.910332 3.898359 4.665361 3.110897 5.338488 5.312611 5.504258 1.505964 2.559536 2.516795 0.000000 1.911622 7.260158 2.876336 7.745523 6.681092 7.773282 7.813664 9.140842 4.251480 5.255639 2.862099 4.898642 0.000000 1.920996 6.106964 2.861213 7.481815 6.054217 7.723485 8.002188 8.555459 3.641880 4.988011 3.059112 3.293510 2.996130 0.000000 3.294759 3.718701 3.377615 5.581287 4.068600 6.479896 5.990957 6.308896 2.538143 3.598270 3.232839 1.418854 5.199044 3.503805 0.000000 4.075743 3.026778 4.986542 5.023761 3.515503 5.502603 6.003981 5.645626 2.537759 3.301442 3.504125 1.418766 5.667896 3.570243 2.446891 0.000000 4.282835 4.454701 4.156876 6.623415 5.101306 7.554664 7.156408 7.125289 3.837245 4.856883 4.519343 2.457724 6.171666 3.951611 1.415201 2.823453 0.000000 4.899745 3.902850 5.536029 6.164707 4.675572 6.737084 7.170058 6.552067 3.833617 4.640479 4.710308 2.456170 6.560724 3.999517 2.826251 1.409864 2.445811 0.000000 4.990734 4.542759 5.184012 6.886201 5.363864 7.674636 7.687771 7.244184 4.346845 5.287152 5.129976 2.842924 6.787558 4.176842 2.452697 2.450436 1.412973 1.417145 0.000000 6.377773 3.971126 7.602022 2.224424 2.827334 1.105232 2.819089 3.512988 4.043404 2.799612 4.603239 5.191689 6.934925 7.206177 6.365807 5.478251 7.546295 6.813928 7.746780 0.000000 7.192429 3.475751 8.437919 2.206588 2.798228 1.105686 3.517493 2.779538 4.595147 3.432475 5.493481 5.315113 7.998876 7.635833 6.558940 5.189510 7.503683 6.344085 7.419126 1.787979 0.000000 8.015186 4.428759 9.133059 2.194670 3.516797 1.106957 2.784136 2.763545 5.465428 4.107668 6.236279 6.416775 8.688679 8.800894 7.514111 6.593085 8.591927 7.801543 8.727591 1.788121 1.790652 0.000000 6.229978 4.004264 6.944197 2.225866 2.849228 2.807851 1.105207 3.512472 4.016603 2.801127 4.582768 5.187192 6.996859 7.534802 5.874815 6.018975 7.159041 7.278448 7.784445 2.628628 3.834025 3.137594 0.000000 6.915670 3.496298 7.372536 2.206179 2.795715 3.517263 1.105432 2.790476 4.500256 3.387886 5.412171 5.247749 8.037980 8.088074 5.680691 6.051840 6.778692 7.096387 7.424320 3.834704 4.378087 3.804841 1.787112 0.000000 7.895857 4.435695 8.597417 2.194111 3.521374 2.797176 1.107056 2.748147 5.437903 4.104481 6.219935 6.396364 8.740346 9.056316 7.092005 7.020307 8.236887 8.178314 8.734430 3.176934 3.807575 2.576871 1.787348 1.790812 0.000000 8.097986 2.656086 8.995036 2.198328 2.780030 2.787304 3.502672 1.103556 5.258533 4.172849 6.538952 5.473169 9.347580 8.480694 6.374212 5.333124 7.049861 6.132473 6.952018 3.812681 2.579611 3.129019 4.383279 3.803441 3.773315 0.000000 8.010904 2.676573 8.618959 2.198094 2.786562 3.503816 2.782395 1.103563 5.235521 4.166371 6.521408 5.458560 9.371376 8.660818 6.035233 5.700842 6.758330 6.469547 6.966565 4.382511 3.796956 3.783884 3.815514 2.588002 3.102274 1.773762 0.000000 8.833353 3.837640 9.651995 2.188198 3.509150 2.766425 2.766822 1.106691 6.033547 4.741220 7.168278 6.555661 9.933440 9.541103 7.366361 6.713759 8.215690 7.642519 8.350797 3.788377 3.120996 2.537217 3.781824 3.142026 2.522634 1.798623 1.798256 0.000000 4.361176 3.358223 5.423593 2.684264 2.186366 2.857050 2.831157 4.191799 2.131610 1.098072 2.593093 3.524211 5.147771 5.479766 4.503061 4.291167 5.829182 5.664989 6.321694 2.248113 3.432927 3.747664 2.225642 3.373518 3.742390 4.616978 4.605461 4.845122 0.000000 2.389184 5.018825 3.576365 5.055454 4.180180 5.161864 5.043717 6.510228 2.221637 2.718140 1.095758 3.531668 2.782467 3.909277 4.207367 4.516344 5.542735 5.773863 6.210509 4.362515 5.565932 6.046387 4.231497 5.349250 5.960533 6.848649 6.787020 7.233922 2.409120 0.000000 2.449544 7.400196 3.149113 7.595360 6.682914 7.636494 7.457016 9.049683 4.415140 5.226899 2.995208 5.294115 1.098992 3.941103 5.566442 6.227830 6.675675 7.226454 7.427540 6.747080 8.005417 8.471539 6.549392 7.680707 8.325598 9.378067 9.276819 9.766976 4.935712 2.546505 0.000000 2.493333 7.276156 3.796394 7.674981 6.664416 7.500305 7.891880 9.075230 4.355663 5.259187 3.027256 5.056869 1.097979 3.105790 5.613324 5.604725 6.570235 6.551756 6.989663 6.624371 7.624431 8.407528 7.092298 8.249196 8.777916 9.196657 9.422352 9.841436 5.107177 2.930833 1.824513 0.000000 2.438250 8.105733 2.897049 8.752369 7.620863 8.835833 8.812591 10.114105 5.118906 6.224713 3.794029 5.552521 1.098796 3.145005 5.652050 6.284590 6.453534 7.002816 7.081519 8.018779 9.037151 9.766915 8.008530 8.969326 9.760095 10.302797 10.289522 10.939161 6.189084 3.823505 1.812394 1.835429 0.000000 2.445805 7.189356 2.992709 8.539923 7.126521 8.761891 8.993191 9.638977 4.665437 6.015222 3.916572 4.340583 3.013076 1.100175 4.358777 4.621076 4.657534 4.892322 4.910158 8.193199 8.690802 9.827438 8.468989 9.060996 10.044496 9.579355 9.729440 10.618639 6.435567 4.626461 4.035789 3.208062 2.770516 0.000000 2.486145 5.965557 3.788413 7.222395 5.860701 7.267149 7.887198 8.301011 3.614555 4.820761 3.093038 3.411990 3.220483 1.097710 4.013394 3.384460 4.513671 3.953524 4.484920 6.730741 7.071957 8.338109 7.436168 8.109567 8.897122 8.139666 8.534038 9.255511 5.268280 3.892688 4.182369 2.946309 3.558990 1.840644 0.000000 2.452480 5.661413 3.002660 7.335489 5.821914 7.752019 7.912512 8.261510 3.585121 4.951768 3.398230 2.801516 3.929169 1.097447 2.765042 3.004300 2.943995 3.159890 3.132464 7.377121 7.632176 8.849004 7.573891 7.885130 8.995687 8.147066 8.256471 9.299639 5.629509 4.395498 4.771944 4.137006 4.071957 1.820971 1.824724 0.000000 3.179532 4.191364 2.879276 5.726707 4.335530 6.707744 5.846273 6.547305 2.750901 3.733718 3.201402 2.182323 5.020830 3.896682 1.094714 3.441288 2.177095 3.920940 3.441824 6.524863 6.958134 7.686215 5.628173 5.435640 6.940350 6.788066 6.211313 7.545453 4.475877 4.000040 5.209796 5.610636 5.450665 4.630825 4.544150 3.326955 0.000000 4.512635 3.020582 5.676886 4.696397 3.343015 4.895594 5.846220 5.339572 2.737319 3.189382 3.668254 2.173835 5.857882 4.014854 3.435913 1.094856 3.917965 2.178009 3.444216 4.868254 4.431766 5.977094 5.870772 6.082402 6.785674 4.917773 5.597295 6.347694 4.070959 4.552415 6.404191 5.601263 6.574159 5.076555 3.533324 3.689405 4.342483 0.000000 4.828362 5.310833 4.316350 7.434294 5.960675 8.464528 7.825651 7.890282 4.710698 5.721444 5.277353 3.446041 6.686867 4.590205 2.174695 3.918895 1.095500 3.441720 2.180677 8.460932 8.479458 9.473803 7.825104 7.328357 8.897510 7.881819 7.411851 8.962609 6.650442 6.243264 7.147933 7.214492 6.842063 5.117248 5.308399 3.586881 2.498066 5.013299 0.000000 5.784453 4.469873 6.517135 6.695210 5.303060 7.132609 7.847561 6.947940 4.708773 5.394590 5.571646 3.446282 7.323404 4.670662 3.921999 2.173190 3.440049 1.095815 2.182698 7.273981 6.583719 8.167712 8.019626 7.843998 8.800370 6.369564 6.934697 8.007468 6.395899 6.610640 8.051221 7.192392 7.750934 5.500571 4.451329 3.906070 5.016666 2.506297 4.349987 0.000000 5.917344 5.441666 5.977217 7.847708 6.357717 8.654491 8.676551 8.080244 5.442609 6.364702 6.192865 3.938808 7.677509 4.933832 3.446394 3.443435 2.180958 2.184239 1.095895 8.777744 8.345818 9.691955 8.824598 8.368280 9.705490 7.724951 7.746905 9.181729 7.408691 7.277656 8.366125 7.886352 7.872030 5.523191 5.266055 3.861978 4.347140 4.350331 2.516265 2.516787 0.000000 C16H22O2S 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 0 256.23499999999984 AuxInfo=1/0/N:6,7,8,13,14,19,17,18,15,16,10,11,12,9,5,4,2,3,1/E:(1,2,3)(4,5)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:41SO1O1CC3CCCC3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;s2s4;s4;s4;s4;;s5s9;s1s9;s9;s1;s1;s12;s12;s15;s16;s17s18;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s11;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4838628 0.2118967 0.1671627 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= 13203 NPrTT= 65444 LenC2= 11690 LenP2D= 36564. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 9.78D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 235 235 235 236 236 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1169.35710102890 -1169.16451593647 0.192585092430 -1168.44786193553 0.716654000940 -1167.55875177500 0.889110160528 -1167.55893181087 -0.000180035875 -1164.98980991179 2.569121899087 -1168.20413162184 -3.214321710048 -1156.80102550290 11.403106118933 -1169.55079514479 -12.749769641884 -1169.84849278859 -0.297697643799 -1169.93898215440 -0.090489365810 -1170.05053547154 -0.111553317140 -1170.08476181307 -0.034226341530 -1170.09729525531 -0.012533442246 -1170.09823859727 -0.000943341955 -1170.09846079896 -0.000222201697 -1170.09847188975 -0.000011090790 -1170.09847700190 -0.000005112143 -1170.09847753363 -0.000000531733 -1170.09847760193 -0.000000068297 -1170.09847760920 -0.000000007271 -1170.09847760959 -0.000000000389 -1170.09847760968 -0.000000000095 -1170.09847760967 0.000000000010 -1170.09847761 24 1.165025287397e+03 -5.906828136726e+03 1.989313203991e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 197632 IEndB= 197632 NGot= 402653184 MDV= 402530999 LenX= 402530999 LenY= 402471994 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= 402652528 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= 800000000 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= 1.25D-14 1.00D-09 XBig12= 1.18D+03 2.46D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.25D-14 1.00D-09 XBig12= 5.65D+02 3.80D+00. 123 vectors produced by pass 2 Test12= 1.25D-14 1.00D-09 XBig12= 2.16D+00 1.60D-01. 123 vectors produced by pass 3 Test12= 1.25D-14 1.00D-09 XBig12= 5.77D-04 1.63D-03. 72 vectors produced by pass 4 Test12= 1.25D-14 1.00D-09 XBig12= 7.29D-08 2.13D-05. 5 vectors produced by pass 5 Test12= 1.25D-14 1.00D-09 XBig12= 3.54D-12 2.20D-07. 3 vectors produced by pass 6 Test12= 1.25D-14 1.00D-09 XBig12= 1.77D-15 4.27D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 572 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 229.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 304.869 -6.116 220.636 9.995 -0.184 164.179 625.718 -34.385 426.702 87.325 -2.467 365.487 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5258.300S 2018-03-27T05:53:17.000+02:00 -88.27806 -18.74970 -18.70656 -9.97018 -9.95912 -9.94553 -9.93308 -9.92636 -9.91597 -9.90402 -9.90267 -9.90233 -9.90155 -9.90036 -9.89856 -9.87989 -9.87323 -9.87173 -9.85673 -7.87171 -5.89065 -5.88975 -5.88905 -0.91848 -0.89893 -0.78818 -0.77261 -0.73314 -0.71868 -0.69535 -0.67158 -0.66976 -0.65619 -0.60359 -0.60099 -0.58715 -0.55322 -0.54143 -0.52763 -0.49387 -0.47320 -0.46051 -0.44835 -0.43846 -0.43092 -0.42142 -0.41245 -0.40331 -0.39816 -0.39491 -0.39296 -0.38505 -0.37813 -0.37385 -0.36811 -0.36729 -0.34785 -0.33531 -0.33260 -0.31625 -0.31232 -0.30408 -0.30009 -0.29638 -0.29266 -0.28282 -0.26953 -0.26488 -0.25722 -0.23163 -0.22594 -0.22024 -0.21854 -0.16318 -0.15761 -0.07926 -0.06667 -0.05962 -0.03446 -0.03032 -0.01095 0.03394 0.04750 0.05135 0.08855 0.09175 0.10201 0.10429 0.10750 0.12502 0.12598 0.13062 0.13281 0.13463 0.13664 0.14281 0.14579 0.14909 0.15699 0.16254 0.16484 0.16665 0.17708 0.18471 0.18736 0.19069 0.19129 0.19864 0.20389 0.21689 0.21972 0.22175 0.22492 0.23251 0.23710 0.24645 0.25170 0.25387 0.25957 0.26911 0.27413 0.28518 0.29170 0.29542 0.30578 0.30702 0.31088 0.32700 0.33290 0.33814 0.34767 0.35129 0.35992 0.36478 0.36690 0.37418 0.38169 0.38444 0.39312 0.39984 0.40259 0.41193 0.41661 0.42379 0.42674 0.44711 0.45157 0.45794 0.46055 0.47678 0.48272 0.49687 0.50819 0.50988 0.51291 0.53239 0.55479 0.56066 0.57696 0.58502 0.58819 0.59715 0.61355 0.62128 0.63290 0.64751 0.66506 0.67583 0.69847 0.71130 0.73633 0.76562 0.77054 0.77715 0.79376 0.79997 0.81560 0.83385 0.84464 0.88064 0.89291 0.91222 0.92541 0.92921 0.94437 0.95984 0.96178 0.97849 0.98104 0.99246 1.01630 1.02352 1.04062 1.05507 1.06777 1.08830 1.09807 1.10476 1.11234 1.12826 1.13184 1.13962 1.15400 1.17146 1.17344 1.18143 1.19027 1.21611 1.23748 1.25313 1.26960 1.28560 1.30546 1.35641 1.39209 1.40852 1.44661 1.52500 1.74509 5.10389 5.14689 5.19058 7.43053 22.32311 22.46839 22.49323 22.52349 22.54568 22.56053 22.60062 22.60390 22.64172 22.66039 22.66660 22.67373 22.68451 22.71455 22.77726 22.80216 41.42256 41.60046 191.69038 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 O O 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 H H H H 0.653257 -0.244006 -0.551390 0.186683 0.126786 -0.709476 -0.703720 -0.717447 0.531340 -0.474069 -0.730112 0.268241 -0.723117 -0.729566 -0.385575 -0.374138 -0.235547 -0.228609 -0.250280 0.209339 0.222697 0.208037 0.206160 0.227129 0.206410 0.225532 0.228029 0.189700 0.203015 0.262007 0.286053 0.268891 0.275282 0.265213 0.267590 0.331445 0.274924 0.247432 0.231528 0.226251 0.228081 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 S O O C C C C C C C C C C C C C C C C 0.653257 -0.244006 -0.551390 0.186683 0.126786 -0.069403 -0.064022 -0.074186 0.531340 -0.271053 -0.468105 0.268241 0.107108 0.134682 -0.110651 -0.126706 -0.004020 -0.002358 -0.022199 0.00000 1.95467844e+00 -1.69233812e+00 -1.72219255e+00 3.04868715e+02 -6.11573582e+00 2.20635900e+02 9.99474069e+00 -1.83500326e-01 1.64178602e+02 -13.6603 -3.9518 -2.8365 -0.0007 -0.0005 0.0016 14.1492 25.7812 37.1026 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 6.3067 25.2395 37.0332 60.8535 61.9801 69.7264 83.0525 112.1738 124.3671 150.7027 152.0870 169.8966 185.2127 195.6790 196.8225 214.0440 216.2643 227.6553 235.9496 253.7369 258.7398 288.8456 306.2983 315.3409 345.5268 373.0319 400.1780 412.9496 442.7835 498.8105 511.9567 529.3365 556.3551 576.8912 606.9942 622.0628 653.4054 694.6858 708.0548 717.5387 741.9976 763.0730 793.5200 809.1709 851.4393 856.6626 894.0216 921.4343 925.8901 932.8034 933.2181 945.4067 953.5194 972.1940 988.1609 992.2970 1004.2879 1010.0939 1012.9794 1016.4761 1023.6491 1076.2476 1082.3757 1148.6114 1171.0853 1191.4892 1203.6747 1217.7106 1220.5269 1251.9705 1295.6046 1314.3391 1315.8501 1350.5794 1370.4261 1371.2729 1375.0413 1390.7869 1401.1870 1401.9898 1416.7444 1428.0566 1429.8056 1439.3007 1450.8134 1459.3749 1461.4638 1471.3081 1475.9961 1483.0598 1490.4572 1510.5604 1551.9416 1581.1965 1608.6242 2967.5807 2970.7304 2983.3751 3028.3909 3031.0817 3060.3618 3063.9903 3070.6436 3076.7755 3080.0169 3095.8845 3105.3778 3124.3069 3135.2408 3144.3478 3147.8860 3156.9117 3167.8950 3173.8859 3175.7374 3184.1603 3192.3369 2.9448 4.0040 4.4526 4.6265 4.7275 5.0414 3.7199 1.0933 3.5979 1.6835 1.5994 2.5389 2.1000 2.4525 2.9098 3.2159 1.1338 1.1299 3.2429 3.6971 5.6139 2.7884 2.9531 4.5702 3.4192 2.2910 2.8405 3.2384 3.7382 4.9448 1.7037 3.6532 3.0201 4.8931 6.0481 4.3775 5.7095 2.4438 2.3927 3.9949 6.9636 2.4779 3.1319 3.0906 1.2550 1.5933 3.4667 1.4595 1.6549 1.2639 1.5444 1.2162 1.2033 1.4184 3.6963 1.4803 1.3616 1.4550 1.4362 1.4390 2.3031 2.1237 1.9689 2.3375 1.0535 1.1173 2.8920 2.8643 1.2756 2.5444 1.1341 1.3259 1.2082 2.7844 5.1227 1.2506 1.2472 1.8458 1.0695 1.2793 1.0547 1.1689 1.8401 1.0612 1.0498 1.0697 1.0496 1.0520 1.1506 2.0718 1.0825 7.3509 5.9850 5.9494 6.1188 1.0347 1.0352 1.0368 1.0248 1.0253 1.0995 1.0987 1.1003 1.0991 1.0984 1.0990 1.0873 1.0848 1.0882 1.0892 1.0929 1.0966 1.1010 1.1071 1.1066 1.1083 1.1081 0.0001 0.0015 0.0036 0.0101 0.0107 0.0144 0.0151 0.0081 0.0328 0.0225 0.0218 0.0432 0.0424 0.0553 0.0664 0.0868 0.0312 0.0345 0.1064 0.1402 0.2214 0.1371 0.1632 0.2678 0.2405 0.1878 0.2680 0.3254 0.4318 0.7249 0.2631 0.6031 0.5508 0.9595 1.3129 0.9980 1.4362 0.6948 0.7068 1.2119 2.2589 0.8501 1.1619 1.1923 0.5361 0.6889 1.6325 0.7301 0.8359 0.6480 0.7925 0.6405 0.6446 0.7899 2.1266 0.8588 0.8091 0.8746 0.8683 0.8760 1.4219 1.4493 1.3590 1.8170 0.8513 0.9345 2.4687 2.5024 1.1196 2.3498 1.1216 1.3495 1.2326 2.9925 5.6684 1.3855 1.3894 2.1036 1.2372 1.4816 1.2473 1.4045 2.2164 1.2953 1.3019 1.3423 1.3208 1.3417 1.4769 2.6848 1.4168 9.8826 8.4930 8.7639 9.3288 5.3685 5.3825 5.4371 5.5372 5.5503 6.0674 6.0773 6.1123 6.1301 6.1392 6.2058 6.1780 6.2389 6.3026 6.3449 6.3807 6.4389 6.5099 6.5707 6.5753 6.6206 6.6537 0.2457 2.0252 2.3149 2.2040 0.4840 4.3372 1.6000 0.1720 2.8408 0.5728 1.7493 7.0406 0.5667 5.6630 0.7715 4.4137 0.1085 1.9629 7.0412 17.6703 30.0250 1.5256 5.1113 49.9703 9.7716 0.0520 0.6053 3.5972 10.9848 0.7828 20.7617 30.5400 25.6999 9.6938 1.2086 5.2092 12.5405 4.6621 39.0005 22.8302 56.4320 68.7651 10.4014 35.2679 1.2642 28.5010 221.9507 12.3672 2.8523 12.6952 4.6647 0.8486 6.2346 0.1613 0.1853 0.2914 118.3473 30.4043 2.0150 31.8198 6.7686 51.5787 81.5625 19.1022 0.0175 0.0470 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