Gaussian 09 GINC-KIMIK2025 CBGUSER 000236942 EM64L-G09RevD.01 10-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 345.69389999999976 0 1 AuxInfo=1/0/N:25,21,22,15,16,17,13,12,19,20,23,24,11,10,14,26,7,6,8,9,5,18,1,4,2,3/E:(2,3)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,26.1/rA:40ClOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s4;s7;s8s9;s6;s7;s9;s12s13;s10;s10;s2s3s8;s14;s14;s16;s17;s19;s20;s21s22;s1s23s24;s11;s12;s13;s15;s16;s17;s19;s20;s21;s22;s23;s24;s25;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9254.inp" -scrdir="/scratch/" chk=000236942.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 000236942 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 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 2 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 16 16 17 17 19 19 20 20 21 21 22 22 23 23 24 24 25 26 18 40 18 5 9 6 7 8 12 10 13 11 18 11 14 16 17 27 15 28 15 29 19 20 30 21 31 22 32 23 33 24 34 25 35 25 36 26 37 26 38 39 1.7256 1.3802 0.9973 1.2092 1.3867 1.3335 1.4297 1.4441 1.4363 1.4269 1.4804 1.3782 1.3756 1.4875 1.4388 1.4827 1.4035 1.4047 1.0943 1.372 1.0966 1.4225 1.0917 1.4057 1.4053 1.091 1.3974 1.0896 1.3969 1.0884 1.3967 1.0937 1.3963 1.0906 1.3985 1.0888 1.3987 1.0885 1.3965 1.0902 1.3973 1.0899 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|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 18 5 4 4 6 5 5 8 5 5 10 6 6 11 4 4 11 7 7 16 8 8 9 6 6 15 7 7 15 9 9 19 12 12 13 10 10 21 10 10 22 2 2 3 14 14 23 14 14 24 16 16 25 17 17 25 19 19 26 20 20 26 21 21 22 1 1 23 2 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 40 9 6 7 7 8 12 12 10 13 13 11 18 18 11 14 14 16 17 17 9 27 27 15 28 28 15 29 29 19 20 20 13 30 30 21 31 31 22 32 32 3 8 8 23 33 33 24 34 34 25 35 35 25 36 36 26 37 37 26 38 38 22 39 39 23 24 24 112.0682 119.4602 121.9503 118.3577 119.6914 117.0594 119.0099 123.9305 120.933 119.0563 120.0098 120.2574 120.3071 119.4346 122.1517 117.7753 120.0725 120.6381 119.5196 119.8355 119.1171 121.2091 119.6729 120.3338 119.0541 120.6103 121.0667 120.2662 118.6669 119.8439 120.1109 120.0432 120.8391 120.573 118.5877 119.8891 119.8749 120.2302 119.9309 120.0177 120.0487 118.7323 110.5924 130.6753 120.1809 119.763 120.0531 120.1778 120.326 119.4928 120.234 119.7643 120.0011 120.181 119.8441 119.9748 118.7294 120.5823 120.6878 118.7453 120.6458 120.6086 119.9279 120.0404 120.0314 118.9906 118.8926 122.1166 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 40 40 9 9 5 5 4 4 7 7 4 4 6 6 5 5 12 12 5 5 8 8 5 5 13 13 5 5 10 10 6 6 18 18 6 6 11 11 4 4 14 14 4 4 11 11 7 7 17 17 7 7 16 16 6 6 28 28 7 7 29 29 9 9 20 20 9 9 19 19 10 10 31 31 10 10 32 32 14 14 33 33 14 14 34 34 16 16 35 35 17 17 36 36 19 19 37 37 20 20 38 38 2 2 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 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 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 18 18 5 5 9 9 6 6 6 6 7 7 7 7 8 8 8 8 12 12 12 12 10 10 10 10 13 13 13 13 11 11 11 11 18 18 18 18 11 11 11 11 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 3 8 6 7 11 14 8 12 8 12 10 13 10 13 11 18 11 18 15 28 15 28 16 17 16 17 15 29 15 29 9 27 9 27 2 3 2 3 8 27 8 27 19 20 19 20 21 31 21 31 22 32 22 32 13 30 13 30 12 30 12 30 23 33 23 33 24 34 24 34 25 35 25 35 25 36 25 36 26 37 26 37 26 38 26 38 22 39 22 39 21 39 21 39 1 24 1 24 1 23 1 23 0.3759 -179.6453 0.217 -179.5001 0.3525 -179.9215 -0.4055 179.7609 179.3079 -0.5257 0.6602 -179.6902 -179.0635 0.5862 0.0271 -179.6266 179.8517 0.198 0.0962 179.6069 -179.7252 -0.2145 -59.2578 121.6928 121.0958 -57.9535 -0.2188 179.5803 179.4341 -0.7667 0.5046 -179.1559 -179.8387 0.5008 -167.1625 12.8131 13.1809 -166.8435 -0.7209 178.9449 179.5593 -0.7749 -40.4271 139.0537 139.3048 -41.2144 -178.626 2.2524 0.4204 -178.7012 178.813 -1.7902 -0.2441 179.1527 0.2775 -179.8706 -179.2256 0.6263 -0.2167 179.9285 179.9811 0.1263 -179.5846 1.0431 0.9342 -178.4381 179.7162 -0.9551 -0.804 178.5246 -0.2268 -179.9651 178.8916 -0.8467 -0.127 179.7887 -179.5236 0.3922 -0.4012 179.8587 178.9694 -0.7708 0.1459 179.9654 -179.1884 0.6311 -0.1443 -179.9465 179.5934 -0.2088 0.3218 -179.876 -179.5939 0.2084 179.8789 -0.2682 -0.3812 179.4716 -179.7509 0.3961 0.4295 -179.4235 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 223 240 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17766 NPrTT= 91538 LenC2= 14830 LenP2D= 46448. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 3.79D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 223 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00257 0.00790 0.01099 0.01539 0.01602 0.01642 0.01651 0.01672 0.01720 0.01760 0.01864 0.01913 0.01946 0.01974 0.02010 0.02026 0.02043 0.02066 0.02077 0.02083 0.02090 0.02104 0.02107 0.02110 0.02111 0.02115 0.02118 0.02122 0.02131 0.02132 0.02133 0.02138 0.02154 0.02223 0.02279 0.02462 0.06042 0.14820 0.15615 0.15979 0.15993 0.15998 0.16000 0.16000 0.16000 0.16000 0.16006 0.16017 0.16034 0.16057 0.16091 0.20458 0.21876 0.22000 0.22015 0.22125 0.22776 0.23436 0.23519 0.23701 0.24078 0.24503 0.24938 0.24986 0.24999 0.25076 0.25254 0.25371 0.28832 0.29617 0.31294 0.33626 0.34065 0.34295 0.34405 0.34547 0.34625 0.34649 0.34705 0.34791 0.34839 0.34872 0.34962 0.34993 0.35016 0.35068 0.35380 0.36014 0.38479 0.39504 0.40317 0.41122 0.41326 0.41585 0.41769 0.41975 0.42569 0.45030 0.45263 0.45420 0.45689 0.45856 0.46083 0.46160 0.46951 0.47639 0.48054 0.48413 0.49147 0.49241 0.50447 0.56720 0.59412 0.93847 RFO step: Lambda=-1.80029802D-07. 1 2 0.00111507 0.00000075 0.00000056 0.00000013 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 3.44419 2.65907 1.87962 2.37200 2.60467 2.55902 2.75831 2.74464 2.74033 2.70259 2.82022 2.65583 2.64623 2.82566 2.70614 2.81723 2.68802 2.68887 2.06031 2.64079 2.06203 2.68927 2.06996 2.68929 2.68646 2.06999 2.66648 2.06538 2.66780 2.07175 2.66080 2.06728 2.66597 2.06813 2.67368 2.07093 2.67161 2.07075 2.66402 2.06690 2.66058 2.06671 2.07073 1.89005 2.10190 2.13358 2.05397 2.09541 2.02861 2.08131 2.17323 2.13979 2.05944 2.08393 2.08797 2.12933 2.06587 2.11111 2.04038 2.13167 2.13249 2.08619 2.06360 2.10281 2.06686 2.11334 2.09015 2.08171 2.11133 2.12538 2.07567 2.08155 2.08083 2.13570 2.06665 2.11442 2.08726 2.08138 2.10701 2.08264 2.09349 2.11269 2.08305 2.08698 2.09737 1.95628 2.22953 2.11499 2.06212 2.10607 2.11350 2.11107 2.05855 2.10260 2.08629 2.09429 2.09661 2.08991 2.09664 2.07349 2.10750 2.10219 2.07410 2.10704 2.10204 2.08382 2.09981 2.09956 2.08075 2.07881 2.12363 0.00318 -3.13949 -0.01990 -3.13862 -0.00384 3.13042 0.02930 -3.10299 -3.13569 0.01520 -0.03984 3.09479 3.12410 -0.02446 -0.01570 3.13251 3.11605 -0.01892 0.00399 -3.13750 -3.12748 0.01421 -0.78822 2.39995 2.36043 -0.73459 0.01522 3.11961 -3.13311 -0.02872 -0.00615 -3.12818 3.12907 0.00704 -3.12584 0.01458 0.02229 -3.12047 0.01699 3.13850 -3.11689 0.00462 -0.13545 3.00340 2.99873 -0.14561 -3.09075 0.04176 0.00484 3.13735 3.09962 -0.07504 0.00277 3.11130 -0.01370 -3.13860 3.12779 0.00288 0.00390 3.12886 -3.10037 0.02459 -3.14017 -0.00229 0.00406 -3.14124 -3.14070 -0.01137 -0.00183 3.12750 -0.00801 3.12922 -3.14047 -0.00324 -0.00727 3.12730 -3.11573 0.01885 -0.00278 3.13523 -3.14056 -0.00256 -0.00160 3.13750 -3.13129 0.00782 0.00346 -3.13623 -3.13375 0.00975 0.00411 -3.13939 -3.13044 0.00925 3.14100 -0.00081 0.00298 -3.13883 -3.13883 0.00297 0.00524 -3.13614 0.00006 0.00001 0.00000 0.00010 0.00003 0.00001 -0.00003 -0.00005 -0.00007 -0.00004 0.00000 0.00003 0.00001 -0.00006 0.00005 0.00003 0.00001 -0.00002 -0.00003 0.00001 0.00002 0.00000 0.00000 -0.00003 0.00004 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00003 0.00001 0.00000 -0.00001 0.00004 0.00003 -0.00006 0.00000 0.00001 -0.00001 -0.00001 -0.00008 0.00009 0.00000 -0.00009 0.00009 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00006 0.00007 -0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00006 -0.00005 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00003 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00010 -0.00014 -0.00008 -0.00009 0.00000 -0.00003 0.00005 0.00006 -0.00003 0.00006 -0.00003 0.00001 -0.00006 -0.00001 -0.00008 -0.00006 0.00001 -0.00013 -0.00005 0.00015 -0.00004 0.00007 -0.00012 -0.00014 0.00005 -0.00005 0.00014 0.00039 0.00005 0.00004 0.00023 0.00015 0.00008 -0.00001 -0.00011 -0.00010 -0.00010 0.00009 0.00008 0.00003 -0.00024 0.00006 0.00004 0.00004 -0.00009 -0.00006 0.00004 0.00003 -0.00006 -0.00001 -0.00006 0.00011 0.00000 -0.00004 -0.00001 0.00004 0.00000 0.00003 0.00002 -0.00004 -0.00004 0.00004 -0.00001 -0.00006 -0.00001 -0.00007 -0.00002 -0.00002 -0.00001 0.00001 -0.00027 -0.00024 0.00008 -0.00001 -0.00007 0.00010 0.00005 -0.00015 0.00003 0.00007 -0.00010 -0.00008 -0.00004 0.00012 0.00013 -0.00032 0.00019 -0.00011 0.00004 0.00007 0.00001 0.00006 -0.00007 0.00003 0.00001 -0.00004 -0.00002 -0.00012 0.00015 -0.00016 0.00017 -0.00001 -0.00006 -0.00012 0.00017 -0.00004 0.00004 0.00001 -0.00003 0.00002 0.00001 -0.00014 0.00022 -0.00008 0.00003 0.00007 -0.00010 0.00002 -0.00008 0.00006 -0.00002 0.00007 -0.00006 -0.00002 -0.00002 0.00003 -0.00008 0.00007 0.00001 -0.00009 0.00007 0.00002 0.00004 -0.00004 0.00000 -0.00007 -0.00008 0.00014 -0.00005 -0.00025 0.00020 0.00023 0.00013 0.00051 -0.00037 -0.00023 -0.00040 -0.00026 0.00020 0.00012 0.00023 0.00014 0.00022 0.00033 0.00008 0.00018 0.00022 0.00023 0.00037 0.00038 0.00015 0.00025 0.00023 0.00034 0.00002 0.00013 -0.00007 0.00005 0.00008 0.00025 -0.00002 0.00015 -0.00172 -0.00194 -0.00162 -0.00183 -0.00027 -0.00045 -0.00067 -0.00085 -0.00093 -0.00132 -0.00054 -0.00093 0.00008 0.00019 -0.00002 0.00009 -0.00010 -0.00005 0.00001 0.00006 -0.00007 -0.00012 -0.00007 -0.00012 -0.00005 -0.00001 -0.00016 -0.00012 -0.00013 -0.00017 0.00024 0.00020 0.00016 0.00004 -0.00022 -0.00034 0.00003 0.00001 -0.00009 -0.00010 0.00001 0.00002 -0.00004 -0.00003 -0.00010 -0.00010 -0.00006 -0.00006 0.00007 -0.00006 0.00018 0.00005 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00012 -0.00006 0.00012 -0.00006 -0.00010 0.00008 0.00003 0.00021 3.44458 2.65912 1.87966 2.37223 2.60482 2.55910 2.75830 2.74453 2.74022 2.70249 2.82032 2.65591 2.64627 2.82542 2.70619 2.81728 2.68806 2.68878 2.06025 2.64083 2.06207 2.68921 2.06995 2.68923 2.68657 2.06999 2.66644 2.06537 2.66784 2.07174 2.66083 2.06730 2.66593 2.06809 2.67373 2.07092 2.67155 2.07074 2.66395 2.06688 2.66056 2.06670 2.07074 1.88978 2.10167 2.13366 2.05396 2.09534 2.02871 2.08136 2.17307 2.13982 2.05951 2.08383 2.08789 2.12929 2.06599 2.11124 2.04006 2.13186 2.13237 2.08623 2.06367 2.10283 2.06692 2.11326 2.09018 2.08172 2.11129 2.12536 2.07555 2.08169 2.08067 2.13587 2.06664 2.11437 2.08714 2.08156 2.10697 2.08268 2.09350 2.11267 2.08307 2.08698 2.09723 1.95650 2.22945 2.11502 2.06219 2.10598 2.11351 2.11099 2.05861 2.10258 2.08636 2.09424 2.09660 2.08989 2.09668 2.07341 2.10757 2.10220 2.07401 2.10712 2.10206 2.08385 2.09977 2.09956 2.08069 2.07873 2.12377 0.00313 -3.13974 -0.01970 -3.13839 -0.00372 3.13093 0.02893 -3.10323 -3.13609 0.01494 -0.03964 3.09490 3.12433 -0.02432 -0.01547 3.13284 3.11613 -0.01874 0.00421 -3.13727 -3.12711 0.01459 -0.78808 2.40019 2.36066 -0.73425 0.01524 3.11974 -3.13318 -0.02867 -0.00607 -3.12793 3.12905 0.00719 -3.12756 0.01264 0.02067 -3.12231 0.01672 3.13805 -3.11755 0.00378 -0.13638 3.00208 2.99818 -0.14655 -3.09068 0.04195 0.00482 3.13744 3.09952 -0.07508 0.00278 3.11136 -0.01377 -3.13872 3.12771 0.00275 0.00385 3.12885 -3.10053 0.02447 -3.14030 -0.00246 0.00430 -3.14105 -3.14054 -0.01132 -0.00205 3.12716 -0.00798 3.12923 -3.14055 -0.00334 -0.00726 3.12732 -3.11577 0.01882 -0.00288 3.13513 -3.14062 -0.00262 -0.00153 3.13744 -3.13111 0.00787 0.00345 -3.13624 -3.13374 0.00975 0.00410 -3.13939 -3.13046 0.00923 3.14111 -0.00087 0.00309 -3.13889 -3.13893 0.00305 0.00527 -3.13594 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000099 0.000022 0.006541 0.001115 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.400217e-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 2 2 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 16 16 17 17 19 19 20 20 21 21 22 22 23 23 24 24 25 26 18 40 18 5 9 6 7 8 12 10 13 11 18 11 14 16 17 27 15 28 15 29 19 20 30 21 31 22 32 23 33 24 34 25 35 25 36 26 37 26 38 39 1.8226 1.4071 0.9946 1.2552 1.3783 1.3542 1.4596 1.4524 1.4501 1.4301 1.4924 1.4054 1.4003 1.4953 1.432 1.4908 1.4224 1.4229 1.0903 1.3974 1.0912 1.4231 1.0954 1.4231 1.4216 1.0954 1.411 1.093 1.4117 1.0963 1.408 1.094 1.4108 1.0944 1.4149 1.0959 1.4138 1.0958 1.4097 1.0938 1.4079 1.0937 1.0958 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 18 5 4 4 6 5 5 8 5 5 10 6 6 11 4 4 11 7 7 16 8 8 9 6 6 15 7 7 15 9 9 19 12 12 13 10 10 21 10 10 22 2 2 3 14 14 23 14 14 24 16 16 25 17 17 25 19 19 26 20 20 26 21 21 22 1 1 23 2 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 40 9 6 7 7 8 12 12 10 13 13 11 18 18 11 14 14 16 17 17 9 27 27 15 28 28 15 29 29 19 20 20 13 30 30 21 31 31 22 32 32 3 8 8 23 33 33 24 34 34 25 35 35 25 36 36 26 37 37 26 38 38 22 39 39 23 24 24 108.2921 120.4302 122.245 117.684 120.058 116.2306 119.2503 124.5167 122.6009 117.9972 119.4007 119.6321 122.0015 118.3654 120.9577 116.9053 122.1356 122.1824 119.53 118.2356 120.4824 118.4226 121.0853 119.7565 119.2732 120.9703 121.7751 118.9271 119.264 119.223 122.3663 118.4105 121.1476 119.591 119.2546 120.723 119.3268 119.9482 121.0483 119.3498 119.575 120.1704 112.0867 127.7428 121.18 118.1505 120.6691 121.0945 120.9555 117.9464 120.47 119.5354 119.9942 120.1272 119.7427 120.1288 118.8025 120.7506 120.4466 118.8372 120.7247 120.4379 119.3938 120.3103 120.2958 119.2184 119.1068 121.6748 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 40 40 9 9 5 5 4 4 7 7 4 4 6 6 5 5 12 12 5 5 8 8 5 5 13 13 5 5 10 10 6 6 18 18 6 6 11 11 4 4 14 14 4 4 11 11 7 7 17 17 7 7 16 16 6 6 28 28 7 7 29 29 9 9 20 20 9 9 19 19 10 10 31 31 10 10 32 32 14 14 33 33 14 14 34 34 16 16 35 35 17 17 36 36 19 19 37 37 20 20 38 2 2 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 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 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 18 18 5 5 9 9 6 6 6 6 7 7 7 7 8 8 8 8 12 12 12 12 10 10 10 10 13 13 13 13 11 11 11 11 18 18 18 18 11 11 11 11 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 3 8 6 7 11 14 8 12 8 12 10 13 10 13 11 18 11 18 15 28 15 28 16 17 16 17 15 29 15 29 9 27 9 27 2 3 2 3 8 27 8 27 19 20 19 20 21 31 21 31 22 32 22 32 13 30 13 30 12 30 12 30 23 33 23 33 24 34 24 34 25 35 25 35 25 36 25 36 26 37 26 37 26 38 26 38 22 39 22 39 21 39 21 39 1 24 1 24 1 23 1 0.182 -179.8796 -1.1404 -179.8299 -0.2202 179.36 1.679 -177.7884 -179.6618 0.8708 -2.2827 177.3182 178.9979 -1.4012 -0.8993 179.4799 178.5367 -1.0841 0.2285 -179.7653 -179.1917 0.8144 -45.1619 137.5068 135.2426 -42.0887 0.8719 178.7404 -179.514 -1.6456 -0.3521 -179.2315 179.2824 0.4031 -179.0972 0.8354 1.2773 -178.79 0.9735 179.8226 -178.5844 0.2647 -7.7605 172.082 171.8143 -8.3431 -177.0871 2.3927 0.2773 179.7572 177.5952 -4.2992 0.1588 178.2643 -0.7849 -179.8288 179.2089 0.165 0.2234 179.2705 -177.6381 1.409 -179.9185 -0.1312 0.2327 -179.98 -179.9486 -0.6514 -0.1049 179.1924 -0.4588 179.291 -179.9354 -0.1857 -0.4167 179.1812 -178.518 1.0798 -0.1591 179.6354 -179.9411 -0.1465 -0.0919 179.7657 -179.4096 0.4479 0.1982 -179.6929 -179.5504 0.5585 0.2354 -179.8735 -179.3609 0.5302 179.9658 -0.0464 0.1706 -179.8416 -179.8419 0.1703 0.3001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 345.69389999999976 AuxInfo=1/0/N:25,21,22,15,16,17,13,12,19,20,23,24,11,10,14,26,7,6,8,9,5,18,1,4,2,3/E:(2,3)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,26.1/rA:40ClOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s4;s7;s8s9;s6;s7;s9;s12s13;s10;s10;s2s3s8;s14;s14;s16;s17;s19;s20;s21s22;s1s23s24;s11;s12;s13;s15;s16;s17;s19;s20;s21;s22;s23;s24;s25;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.750606 0.000000 10.368158 2.229729 0.000000 6.710297 4.948556 5.185655 0.000000 8.084290 4.791106 4.440071 1.386657 0.000000 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1.17436 0.81397 0.75220 0.54126 0.81585 0.91499 0.89776 0.24364 0.08837 0.18209 1.17454 0.81373 0.80454 0.21564 0.82208 0.91446 0.74458 0.09170 0.15241 0.15308 1.17438 0.81394 0.75492 0.55634 0.92805 0.84062 0.84993 0.09649 0.14760 0.21693 1.17435 0.81397 0.75236 0.54870 0.91597 0.85800 0.85452 0.05853 0.22447 0.18553 1.17438 0.81410 0.75492 0.51394 0.80987 0.91438 0.89888 0.22978 0.02850 0.10319 1.17438 0.81412 0.75479 0.51081 0.80592 0.91446 0.90255 0.17368 0.04921 0.13244 1.17435 0.81404 0.75193 0.51430 0.91624 0.86531 0.85079 -0.00453 0.19335 0.13480 1.17434 0.81404 0.75077 0.51429 0.92914 0.84846 0.85573 0.08430 0.09915 0.15653 1.17439 0.81414 0.75520 0.52331 0.80581 0.92975 0.88488 0.18261 0.15490 0.02206 1.17439 0.81396 0.75557 0.60945 0.79952 0.89363 0.90133 -0.04698 0.12486 0.12775 0.50879 0.19697 0.50669 0.19813 0.51680 0.22297 0.51758 0.24685 0.51789 0.23366 0.51931 0.23159 0.51156 0.21926 0.51781 0.22834 0.51949 0.25003 0.51979 0.25135 0.51363 0.22857 0.51407 0.22935 0.51976 0.24844 0.46799 0.14336 0.7641 1.1017 0.3113 1.3764 -160.4878 -138.6975 -151.1738 -7.5970 -3.4315 8.6892 -10.3681 11.4222 -1.0541 -7.5970 -3.4315 8.6892 237.9968 62.8535 -29.2024 0.2659 5.6984 -15.2852 33.7327 -0.3283 1.8733 0.5518 -9384.1859 -5094.3685 -557.8364 -124.4127 262.2422 -142.5551 -104.9723 296.4521 -283.4291 -2680.2598 -1588.0745 -1039.6645 14.0510 73.1406 -43.5724 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 0 345.69389999999976 AuxInfo=1/0/N:25,21,22,15,16,17,13,12,19,20,23,24,11,10,14,26,7,6,8,9,5,18,1,4,2,3/E:(2,3)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,26.1/rA:40ClOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s4;s7;s8s9;s6;s7;s9;s12s13;s10;s10;s2s3s8;s14;s14;s16;s17;s19;s20;s21s22;s1s23s24;s11;s12;s13;s15;s16;s17;s19;s20;s21;s22;s23;s24;s25;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.980445 0.000000 10.652092 2.308866 0.000000 6.834654 4.994832 5.225524 0.000000 8.207463 4.869987 4.485273 1.378333 0.000000 8.977116 3.770777 3.041396 2.485388 1.459634 0.000000 9.067577 6.218102 5.483175 2.422688 1.452402 2.522636 0.000000 8.397863 2.407927 2.471672 2.839405 2.470713 1.450118 3.813193 0.000000 6.137054 4.120896 4.918886 1.354173 2.371563 2.843869 3.677364 2.458880 0.000000 8.742218 7.448071 6.926379 2.897504 2.583103 3.908782 1.492398 5.053558 4.249901 0.000000 7.026169 2.690755 3.677980 2.424781 2.789209 2.464096 4.241067 1.400327 1.432025 5.176518 0.000000 10.398024 4.441702 2.909051 3.767942 2.493164 1.430150 2.885994 2.549213 4.270995 4.377525 3.802274 0.000000 10.444446 6.581648 5.350547 3.692135 2.449704 2.843489 1.405407 4.290906 4.819817 2.502345 5.078331 2.456697 0.000000 4.646664 5.030255 6.228725 2.425577 3.711558 4.333807 4.842171 3.835677 1.490816 5.054742 2.558208 5.759192 6.109801 0.000000 11.040362 5.831805 4.242957 4.214915 2.837584 2.445813 2.471188 3.804446 5.058231 3.825865 4.906909 1.397444 1.423102 6.492532 0.000000 7.909732 7.777602 7.578581 2.967515 3.172617 4.577440 2.551845 5.486537 4.184558 1.422440 5.318175 5.289211 3.699355 4.665331 4.929361 0.000000 9.590090 8.579233 7.902260 4.122032 3.757907 4.969105 2.518956 6.185593 5.453166 1.422889 6.372683 5.210537 3.016199 6.183963 4.401810 2.441930 0.000000 9.409039 1.407120 1.255211 4.333297 3.870568 2.576212 5.095062 1.495277 3.814562 6.435257 2.487235 3.054320 5.289499 5.044467 4.450369 6.930878 7.512610 0.000000 4.104297 6.406197 7.423743 2.803496 4.177352 5.151927 4.968353 4.968335 2.513832 4.754274 3.831601 6.517659 6.344777 1.423113 7.004250 4.152199 5.724951 6.295693 0.000000 4.104782 4.919941 6.570736 3.738798 4.916374 5.260415 6.156260 4.417753 2.551985 6.458178 3.018711 6.680323 7.359565 1.421611 7.583671 6.027753 7.603615 5.321423 2.443638 0.000000 8.027159 9.112201 8.983512 4.203538 4.548275 5.972778 3.841889 6.853036 5.332500 2.462761 6.575953 6.658366 4.869362 5.528498 6.190564 1.411040 2.816787 8.313608 4.699190 6.849374 0.000000 9.682434 9.804815 9.259230 5.084347 4.975540 6.279342 3.823573 7.424712 6.375317 2.467727 7.453671 6.598641 4.377881 6.856007 5.783358 2.824301 1.411737 8.804752 6.129960 8.267209 2.442129 0.000000 2.796001 7.442345 8.677446 4.209858 5.583639 6.540724 6.321269 6.255437 3.817400 5.954948 5.019265 7.918169 7.711110 2.466303 8.408521 5.200661 6.817173 7.503910 1.408034 2.828849 5.455973 7.009802 0.000000 2.792941 6.202100 7.957183 4.888671 6.161686 6.629250 7.299949 5.826905 3.844452 7.397085 4.427644 8.055774 8.573027 2.466334 8.902391 6.802898 8.468205 6.703996 2.827639 1.410769 7.400869 8.952014 2.460494 0.000000 8.945580 10.049649 9.747335 5.124565 5.302630 6.709900 4.346544 7.719593 6.330693 2.855217 7.548426 7.227957 5.152305 6.575718 6.558681 2.453068 2.448515 9.165120 5.681856 7.936000 1.414851 1.413755 6.389651 8.470170 0.000000 1.822586 7.335004 8.890371 5.054454 6.418191 7.155304 7.349384 6.594594 4.314517 7.163342 5.237029 8.577463 8.705556 2.824080 9.244621 6.434297 8.107902 7.658055 2.425409 2.426630 6.781255 8.381746 1.409741 1.407919 7.773755 0.000000 6.810680 2.255389 3.908477 3.410763 3.879417 3.446005 5.331090 2.145454 2.202641 6.233549 1.090272 4.687445 6.146804 2.807265 5.884995 6.291241 7.426137 2.653779 4.210646 2.717908 7.497049 8.470466 5.191451 4.068593 8.508436 5.112831 0.000000 11.060063 4.115856 2.155994 4.658960 3.481108 2.182234 3.977129 2.796034 4.939130 5.468495 4.182407 1.091181 3.449768 6.420629 2.170921 6.357430 6.274168 2.720600 7.320652 7.180384 7.735596 7.669759 8.699932 8.583803 8.317939 9.239541 4.889960 0.000000 11.172884 7.667493 6.346297 4.577147 3.445433 3.938279 2.159694 5.385950 5.789123 2.689833 6.145576 3.437601 1.095378 7.000074 2.179241 3.915948 2.756399 6.359798 7.080990 8.300323 4.859180 3.991026 8.400116 9.459413 4.898820 9.483266 7.221440 4.340937 0.000000 12.135176 6.518119 4.653989 5.309932 3.932837 3.439013 3.450513 4.702268 6.135367 4.681292 5.896790 2.159751 2.179152 7.579795 1.095394 5.828951 5.056871 5.111725 8.096741 8.647073 7.018749 6.396732 9.500003 9.978621 7.270832 10.338514 6.828831 2.499929 2.493979 0.000000 7.402179 7.143923 7.128909 2.552517 2.947591 4.256740 2.770437 4.974093 3.587360 2.177335 4.695604 5.125592 3.983513 4.038049 5.007155 1.092951 3.433684 6.399966 3.697437 5.315786 2.173789 3.917245 4.774377 6.122533 3.441579 5.876682 5.608573 6.133524 4.404975 5.967059 0.000000 10.328465 8.613526 7.725145 4.579194 3.982248 4.972943 2.718821 6.257325 5.869847 2.180760 6.619430 4.982347 2.789279 6.737006 4.048646 3.436763 1.096321 7.470075 6.408694 8.135517 3.912864 2.173180 7.553807 9.076396 3.438586 8.802404 7.677322 5.981183 2.399908 4.558455 4.341990 0.000000 4.975442 6.786515 7.476863 2.416558 3.694532 4.887385 4.214633 5.017148 2.688210 3.792511 4.111042 6.151155 5.611750 2.165869 6.435588 3.201921 4.682999 6.449643 1.093960 3.427454 3.706141 5.038182 2.179609 3.921442 4.618602 3.425420 4.722742 7.057235 6.246747 7.509874 2.948438 5.410833 0.000000 4.945856 4.076388 5.946709 4.128618 5.104280 5.141825 6.462386 4.058363 2.801068 6.983478 2.711964 6.506229 7.540170 2.195279 7.560899 6.670166 8.180167 4.694645 3.446920 1.094407 7.622410 8.971069 3.922898 2.152935 8.727686 3.408015 2.056721 6.850637 8.546413 8.579403 5.906122 8.630838 4.345072 0.000000 7.621036 9.535084 9.591781 4.712018 5.243258 6.646667 4.720750 7.387964 5.674419 3.450734 6.965502 7.431894 5.799112 5.645199 7.064674 2.171769 3.912632 8.846542 4.715313 6.852984 1.095889 3.437094 5.253579 7.245267 2.180143 6.529303 7.801850 8.485527 5.837416 7.917147 2.496901 5.008742 3.854748 7.677669 0.000000 10.489476 10.682277 10.044017 6.057069 5.889529 7.128249 4.692664 8.308079 7.336342 3.455823 8.385863 7.334933 5.055015 7.809821 6.421828 3.920025 2.174556 9.650539 7.048173 9.216500 3.438073 1.095794 7.868531 9.871529 2.180524 9.253903 9.401853 8.376975 4.520914 6.918070 5.012975 2.496536 5.956437 9.930184 4.347110 0.000000 2.926261 8.472392 9.596811 4.850936 6.186325 7.280766 6.720301 7.146787 4.693336 6.119928 5.979075 8.607895 8.120431 3.459301 8.957512 5.277601 6.819633 8.455350 2.180304 3.922571 5.247471 6.791860 1.093758 3.448500 6.055696 2.178615 6.231885 9.456848 8.698044 10.034302 5.007076 7.612972 2.525282 5.016538 4.950082 7.578724 0.000000 2.921662 6.471787 8.421902 5.868274 7.089248 7.420432 8.288753 6.474965 4.731775 8.453383 5.086500 8.830163 9.525064 3.459027 9.763784 7.861666 9.544179 7.170194 3.921254 2.182411 8.466707 10.044678 3.448625 1.093654 9.553759 2.176794 4.523942 9.267116 10.443459 10.823464 7.140801 10.134136 5.015083 2.482574 8.273172 10.964429 4.347260 0.000000 9.257182 11.080597 10.834477 6.118567 6.377522 7.795070 5.442240 8.773879 7.269195 3.951000 8.536774 8.322855 6.218224 7.371407 7.631738 3.446088 3.442800 10.230496 6.348821 8.686017 2.183446 2.182304 6.869559 9.087144 1.095784 8.260070 9.464375 9.412528 5.896698 8.311641 4.346542 4.344379 5.320844 9.538973 2.515741 2.516585 6.377721 10.157374 0.000000 9.839189 0.994649 2.354353 5.952482 5.728712 4.518655 7.021304 3.260984 5.113466 8.311184 3.682212 4.962331 7.249582 6.009868 6.357593 8.693813 9.413584 1.961598 7.392563 5.822718 10.046102 10.674731 8.404400 7.055210 10.966581 8.238250 3.215572 4.434741 8.315829 6.920329 8.067167 9.386039 7.779326 4.917247 10.484135 11.531303 9.443113 7.233470 12.009403 0.000000 0.1990115 0.1346321 0.0815771 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= 280 280 280 280 280 MxSgAt= 40 MxSgA2= 40. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 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= 17766 NPrTT= 91538 LenC2= 14757 LenP2D= 46184. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 3.84D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 278 278 279 279 279 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1510.15870143683 -1510.20653423042 -0.047832793591 -1510.42872607302 -0.222191842603 -1509.44013480599 0.988591267034 -1510.44648551240 -1.006350706419 -1510.55135575918 -0.104870246778 -1510.55347545408 -0.002119694902 -1510.55395654821 -0.000481094123 -1510.55413644185 -0.000179893645 -1510.55415249595 -0.000016054099 -1510.55421007997 -0.000057584023 -1510.55422377861 -0.000013698635 -1510.55421509824 0.000008680368 -1510.55422488684 -0.000009788595 -1510.55422527247 -0.000000385630 -1510.55422527378 -0.000000001317 -1510.55422527400 -0.000000000211 -1510.55422527407 -0.000000000078 -1510.55422527399 0.000000000086 -1510.55422527 19 1.505265074857e+03 -7.914831351383e+03 2.711382470958e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285030 IEndB= 285030 NGot= 939524096 MDV= 939343619 LenX= 939343619 LenY= 939255562 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. 3.00616196e-01 4.33443643e-01 1.22477016e-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 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.044187667 -0.011891193 0.001266826 -0.027019027 0.012172571 0.009196638 0.067168309 0.022152799 -0.015392903 0.010885739 -0.012124370 -0.004161728 -0.005992519 -0.008986867 0.000597891 0.006120888 0.005526712 -0.000611474 -0.015983915 -0.003494783 0.001542126 0.016317889 0.007654984 -0.000581926 -0.006278997 0.011366527 0.001223970 0.001446668 0.009971869 0.000454544 -0.019194234 -0.007878230 0.003668226 -0.004409748 0.021758730 0.002573609 0.017161716 0.004871508 -0.003115630 0.012486460 0.003038585 -0.000625464 0.012573369 -0.012798568 -0.002054002 -0.004346415 0.001865179 0.005248226 0.004644158 0.001140152 -0.002694620 -0.047940627 -0.016533738 0.009691936 0.004891630 -0.006313252 -0.004826101 0.000594122 0.006403705 0.001633665 -0.005063308 -0.002558047 0.008462427 0.002533888 -0.006401261 -0.008096012 0.002227729 -0.005477356 -0.005383001 -0.002227294 0.004782240 0.005638809 -0.002513646 -0.010210034 -0.001651505 0.020555014 0.006304280 0.000031663 0.002870661 -0.000600766 -0.000742522 -0.000937817 -0.003438949 -0.000387722 0.000158919 -0.003173838 0.000170898 0.002642532 0.001750092 0.000246698 -0.000328167 0.001793200 0.002165669 0.002474485 0.002908048 -0.003450614 0.001308327 0.000644172 0.000528643 0.001206240 0.002169616 0.002015952 -0.002417645 -0.002112550 0.003565722 0.001173645 -0.002796911 -0.004161595 -0.001708154 -0.001522434 -0.001318100 -0.002317264 0.000517747 0.001672750 -0.001535268 -0.005117463 -0.000465864 0.002959324 -0.005362104 -0.001876108 0.067168309 0.011333124 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1510.57275792524 -1510.57277389038 -0.000015965137 -1510.57277297861 0.000000911773 -1510.57277405128 -0.000001072669 -1510.57277408519 -0.000000033916 -1510.57277409504 -0.000000009846 -1510.57277409554 -0.000000000503 -1510.57277409552 0.000000000015 -1510.57277409561 -0.000000000088 -1510.57277410 9 1.504056839329e+03 -7.868097901404e+03 2.688601458397e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285030 IEndB= 285030 NGot= 939524096 MDV= 939343619 LenX= 939343619 LenY= 939255562 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. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V -100.707201 -18.824326 -18.783157 -14.012149 -10.057103 -9.974782 -9.966365 -9.961377 -9.957423 -9.943956 -9.935528 -9.933108 -9.931557 -9.928213 -9.927707 -9.925663 -9.921448 -9.921116 -9.919442 -9.918400 -9.914059 -9.908887 -9.908577 -9.908283 -9.907089 -9.905329 -9.186221 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57.412356 57.406565 57.407518 57.406427 57.410293 57.402426 57.408029 57.407583 57.408498 57.403605 57.401688 57.406826 57.404506 57.396853 57.397781 57.402614 57.398888 57.397337 57.391813 57.386486 57.379485 57.378536 80.069120 105.852852 105.840495 561.925858 1.504056839329D+03 PT7508.900S 2018-01-10T15:24:18.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Cl O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.009520 -0.443681 -0.222500 0.006640 -0.293650 0.308149 0.301421 0.159560 0.027912 0.346313 -0.405648 -0.388440 -0.421918 0.358035 -0.255114 -0.378516 -0.424499 0.113250 -0.379196 -0.386409 -0.241936 -0.232367 -0.210586 -0.226759 -0.247039 -0.153464 0.294236 0.295183 0.260229 0.235568 0.248449 0.249103 0.269178 0.253846 0.230478 0.228855 0.257805 0.256580 0.231800 0.388653 0.00000 -9.97478 -9.96636 -9.96138 -9.95742 -9.94396 -9.93553 -9.93311 -9.93156 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173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 1 Cl 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 0.74383 1.22402 0.97462 1.01032 1.08823 0.92838 1.78376 1.80137 1.80239 0.22877 0.22742 0.22785 0.68181 0.90579 0.91328 0.60097 0.93311 0.97774 1.13235 0.85939 0.95181 0.89440 1.16702 1.01844 1.26139 0.39923 0.24901 0.51060 1.13253 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0.51484 0.22759 0.51650 0.23927 0.50820 0.19686 0.51762 0.25511 0.51604 0.25536 0.51612 0.25769 0.51142 0.23100 0.51163 0.23269 0.51592 0.25432 0.47057 0.13876 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 Cl O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.053655 -0.443632 -0.252010 -0.039629 -0.283153 0.313744 0.312758 0.162926 0.052810 0.333750 -0.379244 -0.393287 -0.417518 0.359261 -0.254969 -0.369527 -0.414081 0.114671 -0.363286 -0.371552 -0.247591 -0.237198 -0.220830 -0.228378 -0.243182 -0.115080 0.273432 0.302616 0.256247 0.233094 0.257568 0.244232 0.294941 0.227276 0.228601 0.226193 0.257576 0.255678 0.229762 0.390669 0.00000 4.68775878e-01 3.42417660e-01 4.75114167e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1915 0.8703 0.1208 1.4805 -162.2282 -134.8453 -157.1280 -10.5859 -5.9693 6.6954 -10.8277 16.5552 -5.7275 -10.5859 -5.9693 6.6954 261.6174 54.8760 -39.7125 -7.9450 13.1369 -32.0167 50.5737 4.3951 -7.1838 3.9545 -9706.4219 -5295.3691 -509.2311 -310.3690 325.2811 -228.1825 -193.1200 405.7698 -405.9421 -2701.5106 -1678.6872 -1096.4497 -50.5625 41.7867 -64.4221 0 -1510.5727741 6.069E-9 3.034E-5 -8.0501279,12.3083629,-4.258235,-7.8703941,-4.4380345,4.9778553 C01 [X(C22H14Cl1N1O2)] 0.4687759 0.3424177 0.0475114 @ -0.000058156 -0.000021712 0.000005760 -0.000009092 0.000021677 0.000002641 0.000098696 0.000023231 0.000020411 -0.000054833 -0.000068109 0.000019567 0.000058812 0.000010627 -0.000009528 -0.000020677 -0.000010081 -0.000010725 -0.000063297 0.000039974 0.000016478 0.000050021 0.000049527 0.000027706 0.000008331 0.000029879 -0.000029444 0.000018119 -0.000029641 -0.000035420 0.000020681 0.000026287 0.000013476 -0.000054504 0.000013101 0.000002461 0.000027987 0.000011001 0.000010132 -0.000000146 -0.000053130 -0.000022459 0.000021412 -0.000020616 -0.000006260 -0.000002916 -0.000005827 0.000019526 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AuxInfo=1/0/N:25,21,22,15,16,17,13,12,19,20,23,24,11,10,14,26,7,6,8,9,5,18,1,4,2,3/E:(2,3)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,26.1/rA:40ClOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s4;s7;s8s9;s6;s7;s9;s12s13;s10;s10;s2s3s8;s14;s14;s16;s17;s19;s20;s21s22;s1s23s24;s11;s12;s13;s15;s16;s17;s19;s20;s21;s22;s23;s24;s25;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000236942 EM64L-G09RevD.01 10-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C22H14ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 345.69389999999976 0 1 AuxInfo=1/0/N:25,21,22,15,16,17,13,12,19,20,23,24,11,10,14,26,7,6,8,9,5,18,1,4,2,3/E:(2,3)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,26.1/rA:40ClOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s4;s7;s8s9;s6;s7;s9;s12s13;s10;s10;s2s3s8;s14;s14;s16;s17;s19;s20;s21s22;s1s23s24;s11;s12;s13;s15;s16;s17;s19;s20;s21;s22;s23;s24;s25;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10005.inp" -scrdir="/scratch/" chk=000236942-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000236942 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 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000165 0.000052 0.130455 0.027272 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.065700e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2164.8668064296 296 692 296 93 93 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 345.69389999999976 AuxInfo=1/0/N:25,21,22,15,16,17,13,12,19,20,23,24,11,10,14,26,7,6,8,9,5,18,1,4,2,3/E:(2,3)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,26.1/rA:40ClOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s4;s7;s8s9;s6;s7;s9;s12s13;s10;s10;s2s3s8;s14;s14;s16;s17;s19;s20;s21s22;s1s23s24;s11;s12;s13;s15;s16;s17;s19;s20;s21;s22;s23;s24;s25;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.980445 0.000000 10.652092 2.308867 0.000000 6.834655 4.994832 5.225523 0.000000 8.207463 4.869988 4.485273 1.378333 0.000000 8.977117 3.770777 3.041395 2.485389 1.459634 0.000000 9.067577 6.218103 5.483175 2.422688 1.452403 2.522637 0.000000 8.397863 2.407927 2.471672 2.839404 2.470713 1.450118 3.813194 0.000000 6.137054 4.120897 4.918886 1.354173 2.371563 2.843869 3.677364 2.458880 0.000000 8.742218 7.448072 6.926379 2.897504 2.583103 3.908782 1.492397 5.053558 4.249901 0.000000 7.026169 2.690755 3.677979 2.424781 2.789209 2.464097 4.241068 1.400327 1.432026 5.176519 0.000000 10.398024 4.441703 2.909051 3.767942 2.493165 1.430150 2.885994 2.549214 4.270995 4.377524 3.802275 0.000000 10.444446 6.581649 5.350547 3.692135 2.449705 2.843489 1.405407 4.290907 4.819818 2.502345 5.078332 2.456697 0.000000 4.646664 5.030255 6.228725 2.425577 3.711557 4.333808 4.842171 3.835677 1.490816 5.054742 2.558209 5.759192 6.109801 0.000000 11.040362 5.831805 4.242956 4.214914 2.837584 2.445813 2.471188 3.804446 5.058230 3.825864 4.906909 1.397443 1.423102 6.492532 0.000000 7.909732 7.777602 7.578581 2.967515 3.172617 4.577440 2.551845 5.486537 4.184557 1.422440 5.318175 5.289210 3.699355 4.665330 4.929361 0.000000 9.590090 8.579232 7.902260 4.122032 3.757907 4.969104 2.518955 6.185592 5.453165 1.422888 6.372683 5.210537 3.016199 6.183962 4.401810 2.441930 0.000000 9.409039 1.407120 1.255211 4.333297 3.870569 2.576212 5.095063 1.495277 3.814562 6.435257 2.487235 3.054320 5.289499 5.044467 4.450369 6.930878 7.512610 0.000000 4.104297 6.406198 7.423743 2.803496 4.177352 5.151927 4.968352 4.968334 2.513832 4.754274 3.831601 6.517659 6.344777 1.423113 7.004250 4.152198 5.724950 6.295693 0.000000 4.104782 4.919941 6.570736 3.738798 4.916374 5.260416 6.156261 4.417753 2.551986 6.458179 3.018711 6.680323 7.359566 1.421612 7.583671 6.027752 7.603615 5.321423 2.443638 0.000000 8.027159 9.112202 8.983512 4.203539 4.548276 5.972779 3.841889 6.853037 5.332500 2.462762 6.575954 6.658366 4.869363 5.528498 6.190565 1.411041 2.816788 8.313608 4.699190 6.849374 0.000000 9.682433 9.804815 9.259230 5.084347 4.975540 6.279342 3.823572 7.424712 6.375316 2.467727 7.453671 6.598641 4.377881 6.856007 5.783358 2.824301 1.411738 8.804752 6.129959 8.267209 2.442129 0.000000 2.796001 7.442345 8.677446 4.209859 5.583639 6.540725 6.321270 6.255436 3.817400 5.954949 5.019265 7.918169 7.711110 2.466303 8.408521 5.200661 6.817173 7.503910 1.408035 2.828848 5.455973 7.009802 0.000000 2.792941 6.202099 7.957183 4.888670 6.161685 6.629250 7.299949 5.826905 3.844451 7.397084 4.427644 8.055774 8.573027 2.466333 8.902390 6.802898 8.468205 6.703996 2.827640 1.410768 7.400869 8.952014 2.460494 0.000000 8.945581 10.049649 9.747335 5.124566 5.302629 6.709900 4.346543 7.719593 6.330693 2.855218 7.548427 7.227958 5.152305 6.575718 6.558681 2.453068 2.448515 9.165120 5.681856 7.936001 1.414851 1.413755 6.389652 8.470171 0.000000 1.822587 7.335004 8.890370 5.054454 6.418190 7.155304 7.349384 6.594594 4.314517 7.163341 5.237028 8.577463 8.705556 2.824079 9.244621 6.434296 8.107901 7.658054 2.425409 2.426629 6.781255 8.381745 1.409740 1.407919 7.773755 0.000000 6.810680 2.255389 3.908477 3.410763 3.879418 3.446005 5.331091 2.145454 2.202642 6.233549 1.090272 4.687446 6.146804 2.807266 5.884995 6.291241 7.426137 2.653779 4.210646 2.717909 7.497049 8.470466 5.191450 4.068592 8.508436 5.112830 0.000000 11.060063 4.115857 2.155994 4.658959 3.481109 2.182234 3.977129 2.796035 4.939130 5.468495 4.182407 1.091181 3.449768 6.420630 2.170920 6.357429 6.274168 2.720600 7.320651 7.180385 7.735596 7.669758 8.699933 8.583802 8.317939 9.239541 4.889960 0.000000 11.172884 7.667493 6.346297 4.577148 3.445433 3.938279 2.159694 5.385950 5.789123 2.689833 6.145576 3.437601 1.095378 7.000074 2.179242 3.915948 2.756399 6.359799 7.080990 8.300323 4.859180 3.991026 8.400116 9.459413 4.898820 9.483266 7.221440 4.340937 0.000000 12.135176 6.518119 4.653988 5.309931 3.932837 3.439012 3.450513 4.702268 6.135367 4.681292 5.896790 2.159750 2.179152 7.579794 1.095394 5.828951 5.056871 5.111725 8.096741 8.647073 7.018750 6.396732 9.500003 9.978620 7.270832 10.338513 6.828831 2.499928 2.493979 0.000000 7.402180 7.143924 7.128909 2.552518 2.947591 4.256741 2.770437 4.974094 3.587360 2.177335 4.695605 5.125592 3.983513 4.038049 5.007155 1.092951 3.433683 6.399966 3.697437 5.315786 2.173789 3.917244 4.774378 6.122534 3.441579 5.876683 5.608574 6.133523 4.404974 5.967059 0.000000 10.328465 8.613526 7.725145 4.579194 3.982247 4.972943 2.718821 6.257325 5.869846 2.180760 6.619430 4.982347 2.789279 6.737006 4.048646 3.436762 1.096321 7.470075 6.408693 8.135517 3.912864 2.173180 7.553806 9.076396 3.438585 8.802403 7.677322 5.981182 2.399908 4.558455 4.341990 0.000000 4.975442 6.786514 7.476862 2.416558 3.694531 4.887385 4.214632 5.017148 2.688209 3.792511 4.111042 6.151155 5.611750 2.165868 6.435588 3.201920 4.682999 6.449642 1.093959 3.427454 3.706141 5.038182 2.179609 3.921442 4.618602 3.425420 4.722742 7.057234 6.246747 7.509874 2.948438 5.410832 0.000000 4.945856 4.076387 5.946708 4.128617 5.104280 5.141825 6.462386 4.058363 2.801068 6.983478 2.711964 6.506228 7.540170 2.195279 7.560899 6.670165 8.180166 4.694644 3.446921 1.094407 7.622411 8.971068 3.922898 2.152935 8.727686 3.408015 2.056720 6.850637 8.546413 8.579402 5.906122 8.630837 4.345072 0.000000 7.621036 9.535084 9.591781 4.712019 5.243258 6.646668 4.720750 7.387965 5.674419 3.450735 6.965503 7.431895 5.799113 5.645199 7.064674 2.171770 3.912632 8.846543 4.715312 6.852985 1.095889 3.437094 5.253580 7.245267 2.180143 6.529302 7.801851 8.485528 5.837417 7.917147 2.496901 5.008742 3.854748 7.677669 0.000000 10.489477 10.682277 10.044017 6.057070 5.889529 7.128249 4.692664 8.308079 7.336342 3.455823 8.385863 7.334933 5.055014 7.809821 6.421829 3.920025 2.174557 9.650539 7.048173 9.216500 3.438073 1.095794 7.868532 9.871529 2.180524 9.253902 9.401854 8.376975 4.520915 6.918070 5.012975 2.496536 5.956438 9.930184 4.347110 0.000000 2.926262 8.472392 9.596811 4.850936 6.186325 7.280767 6.720301 7.146787 4.693336 6.119928 5.979075 8.607896 8.120432 3.459301 8.957512 5.277601 6.819633 8.455350 2.180304 3.922571 5.247471 6.791859 1.093758 3.448501 6.055696 2.178615 6.231886 9.456848 8.698044 10.034302 5.007077 7.612972 2.525283 5.016538 4.950081 7.578724 0.000000 2.921662 6.471787 8.421902 5.868274 7.089247 7.420432 8.288753 6.474964 4.731774 8.453383 5.086499 8.830163 9.525064 3.459027 9.763783 7.861666 9.544178 7.170193 3.921254 2.182410 8.466707 10.044678 3.448625 1.093654 9.553760 2.176794 4.523941 9.267115 10.443459 10.823464 7.140802 10.134135 5.015083 2.482573 8.273172 10.964429 4.347260 0.000000 9.257183 11.080597 10.834477 6.118568 6.377522 7.795070 5.442239 8.773879 7.269194 3.951000 8.536774 8.322855 6.218224 7.371406 7.631738 3.446088 3.442800 10.230496 6.348821 8.686017 2.183446 2.182304 6.869560 9.087144 1.095784 8.260070 9.464376 9.412528 5.896698 8.311641 4.346542 4.344379 5.320844 9.538973 2.515741 2.516585 6.377721 10.157374 0.000000 9.839189 0.994649 2.354353 5.952482 5.728712 4.518654 7.021304 3.260984 5.113467 8.311184 3.682212 4.962331 7.249582 6.009868 6.357592 8.693812 9.413583 1.961598 7.392563 5.822718 10.046103 10.674731 8.404400 7.055209 10.966581 8.238250 3.215572 4.434741 8.315829 6.920328 8.067167 9.386038 7.779326 4.917246 10.484136 11.531303 9.443114 7.233470 12.009403 0.000000 C22H14ClNO2 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 0 345.69389999999976 AuxInfo=1/0/N:25,21,22,15,16,17,13,12,19,20,23,24,11,10,14,26,7,6,8,9,5,18,1,4,2,3/E:(2,3)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,26.1/rA:40ClOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s4;s7;s8s9;s6;s7;s9;s12s13;s10;s10;s2s3s8;s14;s14;s16;s17;s19;s20;s21s22;s1s23s24;s11;s12;s13;s15;s16;s17;s19;s20;s21;s22;s23;s24;s25;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1990115 0.1346321 0.0815771 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= 17766 NPrTT= 91538 LenC2= 14757 LenP2D= 46184. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 3.84D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 278 279 279 279 279 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1510.19758893303 -1510.19463933896 0.002949594066 -1510.41548021050 -0.220840871534 -1509.63148369219 0.783996518311 -1510.49976458537 -0.868280893183 -1510.56688262967 -0.067118044295 -1510.57201005830 -0.005127428639 -1510.57246512164 -0.000455063332 -1510.57263520379 -0.000170082150 -1510.57265241647 -0.000017212687 -1510.57275772961 -0.000105313139 -1510.57277336159 -0.000015631977 -1510.57275723590 0.000016125692 -1510.57277565772 -0.000018421825 -1510.57277653699 -0.000000879271 -1510.57277653928 -0.000000002286 -1510.57277653973 -0.000000000453 -1510.57277653980 -0.000000000068 -1510.57277653978 0.000000000018 -1510.57277654 19 1.504056713867e+03 -7.868097797037e+03 2.688601500201e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 285514 IEndB= 285514 NGot= 939524096 MDV= 939343135 LenX= 939343135 LenY= 939255078 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523396 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= 730000000 NMat= 123 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= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.89D-14 1.00D-09 XBig12= 1.32D+03 1.77D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.89D-14 1.00D-09 XBig12= 3.27D+02 2.61D+00. 120 vectors produced by pass 2 Test12= 1.89D-14 1.00D-09 XBig12= 1.59D+00 2.03D-01. 120 vectors produced by pass 3 Test12= 1.89D-14 1.00D-09 XBig12= 1.72D-03 4.39D-03. 103 vectors produced by pass 4 Test12= 1.89D-14 1.00D-09 XBig12= 5.06D-07 4.47D-05. 25 vectors produced by pass 5 Test12= 1.89D-14 1.00D-09 XBig12= 7.10D-11 4.70D-07. 3 vectors produced by pass 6 Test12= 1.89D-14 1.00D-09 XBig12= 1.10D-14 9.67D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 611 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 295.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 416.253 9.353 354.882 16.873 -9.458 116.191 852.969 23.548 701.587 54.198 -27.640 203.394 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6292.400S 2018-01-10T15:50:43.000+01:00 -100.70721 -18.82432 -18.78316 -14.01214 -10.05710 -9.97479 -9.96636 -9.96138 -9.95743 -9.94396 -9.93552 -9.93311 -9.93156 -9.92821 -9.92771 -9.92567 -9.92145 -9.92111 -9.91944 -9.91840 -9.91406 -9.90888 -9.90857 -9.90828 -9.90709 -9.90532 -9.18623 -7.01193 -6.99837 -6.99788 -1.03223 -0.95040 -0.88725 -0.81627 -0.79499 -0.77937 -0.76979 -0.76186 -0.71384 -0.70978 -0.69658 -0.67610 -0.67179 -0.65848 -0.63660 -0.59671 -0.58825 -0.56572 -0.56228 -0.54718 -0.53940 -0.52498 -0.49856 -0.48428 -0.48035 -0.46358 -0.45169 -0.43479 -0.42603 -0.42268 -0.42141 -0.41810 -0.41342 -0.40488 -0.40017 -0.39542 -0.38989 -0.38618 -0.38336 -0.37770 -0.37229 -0.35836 -0.35467 -0.33866 -0.33814 -0.33234 -0.32602 -0.32332 -0.31855 -0.30666 -0.30122 -0.29492 -0.29260 -0.28698 -0.27254 -0.25416 -0.25058 -0.24591 -0.24284 -0.22926 -0.22040 -0.21420 -0.20286 -0.12608 -0.08461 -0.06634 -0.05531 -0.04420 -0.03765 -0.02432 -0.01747 0.00194 0.02694 0.03688 0.08406 0.08601 0.09371 0.09597 0.10229 0.10770 0.12529 0.12796 0.12964 0.13198 0.13769 0.14029 0.14164 0.14687 0.15577 0.16215 0.16303 0.16634 0.18335 0.18642 0.19372 0.19587 0.20585 0.20905 0.21139 0.21372 0.21968 0.23469 0.23661 0.24299 0.24962 0.25356 0.25957 0.25975 0.26601 0.27219 0.28262 0.28406 0.28905 0.29574 0.29871 0.30201 0.30887 0.31542 0.31689 0.32108 0.32469 0.32690 0.33563 0.34549 0.34815 0.35037 0.35117 0.35888 0.36076 0.36241 0.36881 0.37057 0.37566 0.37649 0.38608 0.38871 0.39103 0.39750 0.39980 0.40667 0.40786 0.40895 0.41136 0.41561 0.42055 0.42328 0.43476 0.44373 0.44728 0.45261 0.45458 0.45913 0.46688 0.47582 0.47911 0.48308 0.49256 0.50478 0.50937 0.51414 0.53927 0.54616 0.56644 0.57070 0.57616 0.58060 0.59022 0.59432 0.59648 0.61043 0.61929 0.62316 0.62691 0.63882 0.64391 0.64960 0.65270 0.66879 0.68371 0.68659 0.69377 0.69929 0.72017 0.72537 0.74029 0.74447 0.76639 0.77847 0.78255 0.78866 0.79884 0.81281 0.83221 0.85966 0.87440 0.88722 0.90195 0.90609 0.91427 0.93133 0.94766 0.94945 0.95753 0.96702 0.97659 0.98338 1.00227 1.01435 1.03771 1.04652 1.06180 1.06942 1.07959 1.09540 1.11677 1.12066 1.15591 1.17060 1.18030 1.19261 1.20592 1.23053 1.23992 1.26835 1.27155 1.30035 1.32257 1.33813 1.36355 1.45097 1.45264 1.48329 1.49854 1.53354 1.60083 1.73669 5.87065 5.90301 5.90608 8.80804 22.23801 22.38494 22.42063 22.47651 22.49446 22.54042 22.55380 22.55472 22.56306 22.59452 22.61454 22.62733 22.67088 22.67646 22.69094 22.69917 22.71821 22.72479 22.75722 22.77357 22.78118 22.78473 31.56598 41.44899 41.53511 217.71015 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 Cl O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.053618 -0.443658 -0.252014 -0.039676 -0.283130 0.313802 0.312866 0.162949 0.052819 0.333801 -0.379124 -0.393416 -0.417525 0.359215 -0.255048 -0.369574 -0.414128 0.114647 -0.363512 -0.371434 -0.247620 -0.237166 -0.220773 -0.228296 -0.243213 -0.115210 0.273441 0.302687 0.256276 0.233133 0.257550 0.244241 0.295020 0.227239 0.228602 0.226202 0.257555 0.255655 0.229768 0.390667 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl O O N C C C C C C C C C C C C C C C C C C C C C C -0.053618 -0.052991 -0.252014 -0.039676 -0.283130 0.313802 0.312866 0.162949 0.052819 0.333801 -0.105682 -0.090730 -0.161249 0.359215 -0.021916 -0.112024 -0.169887 0.114647 -0.068492 -0.144195 -0.019018 -0.010964 0.036782 0.027359 -0.013445 -0.115210 0.00000 -4.88285507e-01 -3.14611824e-01 4.10584502e-02 4.16253199e+02 9.35324408e+00 3.54882424e+02 1.68728469e+01 -9.45807967e+00 1.16191368e+02 -5.4775 -2.6269 -0.0016 0.0007 0.0014 2.2638 22.8053 26.9075 38.4765 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 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 22.6226 26.9067 38.4741 42.6878 44.1438 64.5850 91.4732 113.3724 127.6207 164.9344 185.8754 206.6401 222.7002 242.2770 248.4385 286.7940 309.9104 344.2533 354.1541 374.8616 403.5079 408.0969 413.6749 439.7012 460.0698 478.2407 495.7334 548.2374 559.3197 578.1199 582.7115 599.2077 611.7659 617.9548 623.5709 626.8214 666.7178 689.2191 700.0855 723.0489 725.8630 746.2327 767.7015 783.5788 802.5218 824.7583 834.3178 839.2104 846.3637 852.1442 863.3797 915.0908 934.5897 936.2961 956.2524 967.0612 970.4179 988.4819 992.0505 995.0577 998.0401 1002.3646 1025.8417 1054.8252 1061.6292 1074.3307 1081.2004 1092.9124 1112.4673 1142.3400 1172.8665 1185.0940 1193.8206 1196.8030 1220.7100 1270.5429 1285.8442 1293.3241 1299.5377 1312.1778 1325.7031 1339.1692 1364.3940 1373.1584 1375.7494 1398.1813 1408.7887 1432.0168 1442.7171 1478.2175 1486.2878 1505.7613 1540.3098 1577.8968 1579.2261 1583.6156 1595.4057 1602.6938 1610.1434 1636.7921 3122.0071 3129.6660 3134.6133 3143.2137 3147.8963 3154.9837 3157.5792 3159.3725 3172.2124 3175.1870 3176.2921 3190.1699 3200.4507 3530.5768 3.7711 6.4853 9.3593 6.6016 7.8096 4.6189 6.5975 5.7295 6.1994 8.4388 4.3949 6.6914 6.5696 7.1879 8.6411 5.2475 5.6000 5.7318 5.0238 9.5154 2.9658 2.9080 4.6121 9.3574 4.7227 3.4487 3.9555 3.3237 5.2526 4.8282 2.5232 6.3429 1.9506 4.8913 6.1166 6.9979 6.5685 4.1510 1.7068 6.4771 3.1946 4.8428 2.1230 1.8228 6.1120 1.4115 4.6611 2.7406 1.2974 1.4529 7.1788 1.4040 1.5750 1.4528 1.3668 5.8810 1.4442 5.1056 1.3612 2.4990 1.7502 1.3339 2.5863 3.1545 2.9904 2.5760 1.7870 1.7849 1.4049 1.9919 1.0524 1.1685 1.1441 1.2286 1.9478 2.7189 2.0551 2.1873 1.3905 1.7721 3.7577 2.9767 5.2017 5.9292 6.2227 4.3785 2.6605 2.6239 2.8534 2.7808 2.6300 3.8450 7.1607 7.3300 5.9746 6.9410 6.0586 6.1583 6.1476 8.5212 1.0849 1.0882 1.0877 1.0937 1.0883 1.0948 1.0886 1.0983 1.0961 1.0971 1.0974 1.0951 1.0909 1.0642 0.0011 0.0028 0.0082 0.0071 0.0090 0.0114 0.0325 0.0434 0.0595 0.1353 0.0895 0.1683 0.1920 0.2486 0.3142 0.2543 0.3169 0.4002 0.3713 0.7878 0.2845 0.2853 0.4650 1.0659 0.5890 0.4647 0.5727 0.5886 0.9682 0.9508 0.5048 1.3418 0.4301 1.1005 1.4013 1.6200 1.7203 1.1618 0.4929 1.9951 0.9917 1.5889 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