Gaussian 09 GINC-KIMIK2070 CBGUSER 000103712 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 369.1394999999997 1 1 AuxInfo=1/0/N:23,25,26,21,22,20,24,18,14,15,16,13,17,12,8,19,10,9,7,11,1,2,6,5,4,3/E:(4,5)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,24.2,26.1/rA:40ClClO1NN2NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s4s5;;s5s8;s6s8;s3s6s7;s9;s8;s10;s4;s4;s1s13;s14s17;s2s12;s12;s15;s16;s21s22;s19;s20;s24s25;s7;s6;s13;s14;s15;s16;s18;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6308.inp" -scrdir="/scratch/" chk=000103712.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000103712 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 35 16 14 14 14 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 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 2 2 2 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 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 10 12 12 13 13 14 14 15 15 16 16 17 18 19 20 20 21 21 22 22 23 24 24 25 25 26 17 19 11 7 15 16 7 9 10 11 28 11 27 9 10 13 12 14 19 20 17 29 18 30 21 31 22 32 18 33 24 25 34 23 35 23 36 37 26 38 26 39 40 1.721 1.7271 1.2322 1.4915 1.3835 1.3835 1.4529 1.2887 1.4102 1.3801 1.017 1.5132 1.0976 1.4936 1.4038 1.4049 1.4914 1.4033 1.3905 1.3911 1.3943 1.0855 1.3946 1.088 1.391 1.0831 1.3909 1.0827 1.3905 1.087 1.3948 1.3949 1.0868 1.3905 1.0853 1.3908 1.0853 1.086 1.3949 1.0872 1.3948 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 15 7 10 10 11 4 4 4 5 5 11 9 9 10 5 5 8 6 6 8 3 3 6 9 9 19 8 8 17 10 10 18 4 4 21 4 4 22 1 1 13 14 14 17 2 2 12 12 12 25 15 15 23 16 16 23 21 21 22 19 19 26 20 20 26 24 24 25 4 4 4 5 6 6 6 7 7 7 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 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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|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 D103 D104 D105 15 15 15 16 16 16 7 7 16 16 7 7 15 15 9 9 9 7 7 11 11 28 28 10 10 28 28 4 4 5 5 27 27 10 10 13 13 9 9 13 13 9 9 10 10 5 5 8 8 6 6 8 8 9 9 20 20 9 9 19 19 8 8 29 29 10 10 30 30 4 4 31 31 4 4 32 32 1 1 13 13 2 2 12 12 12 12 34 34 15 15 35 35 16 16 36 36 19 19 38 38 20 20 39 39 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 7 7 7 7 7 7 15 15 15 15 16 16 16 16 7 7 7 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 9 9 9 9 10 10 10 10 13 13 13 13 12 12 12 12 14 14 14 14 19 19 19 19 20 20 20 20 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 18 18 18 18 24 24 24 24 25 25 25 25 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 5 11 27 5 11 27 21 31 21 31 22 32 22 32 4 11 27 8 12 8 14 8 14 3 7 3 7 3 6 3 6 3 6 5 12 5 12 6 14 6 14 17 29 17 29 19 20 19 20 18 30 18 30 2 24 2 24 25 34 25 34 1 18 1 18 17 33 17 33 23 35 23 35 23 36 23 36 14 33 14 33 26 38 26 38 26 39 26 39 22 37 22 37 21 37 21 37 25 40 25 40 24 40 24 40 -151.8326 88.1468 -30.6479 28.192 -91.8286 149.3767 -179.9862 -0.2607 -0.0103 179.7151 179.9872 1.1113 0.0113 -178.8646 167.5761 -71.8415 50.0211 1.4748 179.9533 -25.3186 155.912 159.2225 -19.547 173.1548 -10.9005 -11.3784 164.5663 13.3419 -162.56 -109.5228 74.5754 128.39 -47.5119 43.6236 -134.8222 -141.693 39.8612 -9.2293 169.5085 176.1641 -5.098 -172.0188 7.2364 2.8065 -177.9384 -88.5688 91.4145 90.0067 -90.0099 -177.0884 0.8382 4.0722 -178.0013 -0.045 179.9932 179.9721 0.0103 179.9987 -0.6417 -0.0178 179.3418 179.5696 0.6296 0.2931 -178.6469 -0.661 178.6578 -178.6256 0.6933 0.01 179.9052 -179.6974 0.1977 -0.0121 -179.7057 178.8132 -0.8805 179.3507 0.0437 -1.7089 178.9841 -179.9554 0.0325 0.0076 179.9955 0.0073 179.8671 -179.3646 0.4952 -0.0106 179.9008 -179.9056 0.0058 0.0116 -179.8998 179.7049 -0.2065 -0.0179 -179.9732 179.994 0.0387 0.0105 179.9657 -179.8493 0.106 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 240 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= 18528 NPrTT= 94114 LenC2= 15613 LenP2D= 48259. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 4.37D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00113 0.00601 0.01059 0.01448 0.01545 0.01697 0.01801 0.01863 0.01887 0.01915 0.01959 0.02009 0.02078 0.02084 0.02095 0.02102 0.02139 0.02152 0.02156 0.02158 0.02159 0.02164 0.02180 0.02183 0.02193 0.02203 0.02207 0.02211 0.02213 0.02236 0.02257 0.02262 0.02662 0.02911 0.03643 0.06794 0.06936 0.08259 0.15453 0.15838 0.15869 0.15972 0.15999 0.16000 0.16000 0.16000 0.16002 0.16005 0.16014 0.16021 0.16250 0.16698 0.18334 0.19991 0.21965 0.22001 0.22015 0.22171 0.22501 0.22788 0.23248 0.23619 0.23878 0.24351 0.24611 0.24828 0.24977 0.25004 0.25033 0.26259 0.28045 0.29694 0.31204 0.32493 0.32621 0.33462 0.34009 0.34773 0.35050 0.35149 0.35177 0.35202 0.35275 0.35280 0.35319 0.35361 0.35389 0.35390 0.35650 0.35718 0.38275 0.40758 0.41556 0.42431 0.42597 0.42945 0.43677 0.44119 0.44772 0.44882 0.45805 0.46228 0.46480 0.46616 0.47033 0.47174 0.47291 0.47654 0.48035 0.48418 0.49275 0.50572 0.67641 0.90758 RFO step: Lambda=-2.67000474D-07. 1 2 3 0.00197255 0.00000183 0.00000000 0.00000089 0.00000025 0.00000025 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 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 D103 D104 D105 3.41405 3.44573 2.37457 2.86383 2.59467 2.59115 2.73389 2.49627 2.69883 2.61639 1.94025 2.96384 2.10120 2.81362 2.70612 2.68880 2.82227 2.68020 2.68386 2.68979 2.64788 2.06651 2.65596 2.07051 2.64404 2.06396 2.65144 2.06346 2.67047 2.06646 2.65853 2.66167 2.06905 2.67530 2.06390 2.66974 2.06414 2.06696 2.67049 2.06638 2.67299 2.06762 2.06829 2.06481 2.08936 2.12287 2.09117 2.24174 2.04319 1.99185 1.89411 1.86651 1.87343 1.93635 1.98193 1.90689 2.14216 2.06946 2.07093 2.16838 2.03241 2.08124 2.14322 2.04648 2.09051 2.16649 2.14847 1.96821 2.15481 2.07528 2.05303 2.10157 2.08517 2.09637 2.11182 2.08871 2.08265 2.10006 2.04178 2.14135 2.09153 2.00783 2.18366 2.08452 2.08318 2.11544 2.07546 2.10460 2.10311 2.10740 2.04680 2.12725 2.11540 2.06352 2.10413 2.08162 2.08134 2.12019 2.08879 2.07580 2.11855 2.08117 2.09944 2.10257 2.08237 2.09220 2.10853 2.09088 2.09486 2.09744 2.09705 2.08433 2.10177 -2.85242 1.34078 -0.70384 0.40601 -1.68397 2.55459 -3.05142 0.08897 -0.02903 3.11136 3.04712 -0.11362 0.02638 -3.13437 2.97113 -1.26626 0.88942 0.03605 -3.05343 -0.72791 2.49682 2.54310 -0.51535 -3.08864 0.05820 -0.07331 3.07353 0.12396 -3.02281 -1.93864 1.19777 2.14640 -1.00037 0.68090 -2.51417 -2.49960 0.58852 0.01332 3.06976 -3.08933 -0.03290 -3.09431 0.03416 0.01000 3.13846 -2.28004 0.84929 0.91093 -2.24293 3.08842 -0.05770 0.02734 -3.11879 0.07459 -3.13210 -3.05488 0.02161 3.12477 0.00083 -0.02837 3.13087 -3.13247 0.01937 0.02233 -3.10901 0.00176 3.13876 -3.13532 0.00169 0.01656 -3.13318 -3.12376 0.00969 -0.01153 3.14000 -3.13191 0.01962 3.12650 -0.01051 -0.02533 3.12084 3.07971 -0.04869 0.00106 -3.12734 0.01253 -3.12458 3.13607 -0.00104 -0.00229 3.13351 -3.13555 0.00025 -0.00017 -3.13596 3.13124 -0.00455 -0.01777 3.13343 3.11050 -0.02148 0.01110 -3.14020 -3.13498 -0.00310 -0.00001 0.00010 -0.00008 -0.00002 -0.00001 0.00003 -0.00007 -0.00010 0.00008 -0.00001 -0.00003 -0.00010 0.00003 0.00000 -0.00008 -0.00001 0.00004 -0.00001 -0.00007 -0.00007 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00004 -0.00001 -0.00003 -0.00001 -0.00008 0.00007 -0.00001 -0.00004 -0.00001 0.00003 -0.00001 0.00000 0.00007 -0.00001 -0.00006 0.00000 -0.00001 0.00005 -0.00004 -0.00002 0.00003 -0.00005 0.00001 0.00004 -0.00002 0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00003 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00002 0.00002 -0.00004 0.00001 -0.00003 0.00003 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00003 -0.00004 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00002 -0.00002 0.00004 -0.00002 0.00006 -0.00004 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00005 -0.00003 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 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0.00201 0.00237 0.00007 -0.00008 -0.00008 -0.00022 0.00000 0.00034 -0.00036 -0.00002 -0.00021 -0.00017 0.00012 0.00017 -0.00025 -0.00018 -0.00038 -0.00032 -0.00007 -0.00023 0.00007 -0.00009 -0.00001 0.00002 -0.00008 -0.00005 0.00004 -0.00009 -0.00021 -0.00034 0.00027 0.00043 0.00021 0.00037 0.00027 0.00022 -0.00004 -0.00009 -0.00016 -0.00012 -0.00020 -0.00016 0.00000 0.00003 -0.00003 -0.00001 -0.00002 -0.00004 0.00012 0.00009 0.00001 0.00000 0.00006 0.00005 0.00009 0.00010 0.00005 0.00006 0.00005 0.00031 -0.00006 0.00027 0.00000 0.00004 -0.00027 -0.00016 0.00010 0.00000 -0.00003 -0.00017 0.00009 -0.00012 -0.00016 0.00000 0.00019 0.00001 -0.00019 -0.00016 -0.00002 -0.00003 0.00002 -0.00001 0.00000 -0.00002 -0.00005 0.00000 -0.00004 -0.00002 -0.00014 0.00016 -0.00002 -0.00008 -0.00001 0.00005 -0.00002 0.00000 0.00014 -0.00002 -0.00009 0.00000 -0.00001 -0.00007 0.00020 -0.00005 0.00047 0.00010 -0.00014 -0.00002 -0.00009 0.00005 -0.00035 0.00066 -0.00013 -0.00017 -0.00003 0.00000 0.00003 0.00008 -0.00004 -0.00009 0.00006 -0.00010 0.00005 -0.00023 -0.00001 0.00024 -0.00010 0.00005 0.00006 -0.00009 0.00012 -0.00003 -0.00003 -0.00001 0.00004 0.00001 0.00000 -0.00002 0.00005 0.00000 -0.00004 -0.00005 -0.00005 0.00010 -0.00006 -0.00001 0.00007 -0.00022 0.00007 0.00015 -0.00012 0.00035 -0.00023 0.00002 0.00001 -0.00003 -0.00003 0.00005 -0.00002 0.00000 -0.00001 0.00000 -0.00012 0.00024 -0.00011 0.00006 -0.00007 0.00002 -0.00002 0.00001 0.00001 -0.00202 -0.00279 -0.00244 -0.00280 -0.00356 -0.00321 -0.00077 -0.00076 0.00004 0.00004 0.00074 0.00108 -0.00006 0.00028 0.00052 0.00091 0.00111 -0.00020 0.00099 -0.00036 -0.00050 0.00026 0.00012 0.00006 0.00117 -0.00056 0.00056 -0.00021 -0.00131 -0.00049 -0.00160 -0.00068 -0.00178 -0.00009 -0.00130 -0.00014 -0.00136 -0.00012 0.00003 -0.00006 0.00009 0.00011 0.00015 0.00006 0.00009 0.00082 0.00119 0.00195 0.00231 0.00006 -0.00006 -0.00008 -0.00020 0.00019 0.00024 -0.00017 -0.00012 -0.00021 -0.00015 0.00013 0.00019 -0.00030 -0.00021 -0.00034 -0.00025 -0.00007 -0.00020 0.00005 -0.00008 -0.00001 -0.00002 -0.00002 -0.00002 0.00005 -0.00008 -0.00032 -0.00045 0.00030 0.00043 0.00022 0.00035 0.00011 0.00004 0.00007 0.00000 -0.00010 -0.00011 -0.00015 -0.00016 0.00001 0.00002 0.00001 0.00002 -0.00003 -0.00004 0.00011 0.00010 -0.00003 -0.00008 0.00005 0.00000 0.00004 0.00010 0.00006 0.00011 3.41409 3.44603 2.37451 2.86410 2.59467 2.59119 2.73361 2.49611 2.69893 2.61639 1.94022 2.96366 2.10129 2.81350 2.70596 2.68880 2.82246 2.68021 2.68367 2.68963 2.64786 2.06649 2.65598 2.07050 2.64403 2.06394 2.65139 2.06346 2.67043 2.06644 2.65838 2.66183 2.06903 2.67522 2.06388 2.66979 2.06413 2.06695 2.67063 2.06635 2.67290 2.06762 2.06827 2.06474 2.08957 2.12282 2.09165 2.24185 2.04305 1.99183 1.89401 1.86656 1.87308 1.93701 1.98181 1.90672 2.14213 2.06945 2.07096 2.16846 2.03237 2.08115 2.14328 2.04638 2.09056 2.16626 2.14847 1.96844 2.15471 2.07533 2.05309 2.10148 2.08529 2.09634 2.11179 2.08870 2.08268 2.10007 2.04178 2.14133 2.09157 2.00783 2.18362 2.08447 2.08313 2.11554 2.07540 2.10459 2.10318 2.10718 2.04687 2.12740 2.11528 2.06387 2.10390 2.08164 2.08135 2.12016 2.08876 2.07585 2.11853 2.08117 2.09943 2.10257 2.08225 2.09244 2.10842 2.09094 2.09479 2.09745 2.09703 2.08434 2.10178 -2.85445 1.33799 -0.70628 0.40322 -1.68753 2.55138 -3.05219 0.08820 -0.02899 3.11140 3.04787 -0.11254 0.02632 -3.13409 2.97165 -1.26535 0.89053 0.03585 -3.05244 -0.72827 2.49631 2.54336 -0.51524 -3.08858 0.05937 -0.07386 3.07409 0.12375 -3.02412 -1.93914 1.19618 2.14572 -1.00215 0.68081 -2.51548 -2.49974 0.58715 0.01321 3.06979 -3.08939 -0.03281 -3.09419 0.03431 0.01005 3.13856 -2.27922 0.85048 0.91287 -2.24062 3.08848 -0.05776 0.02726 -3.11899 0.07478 -3.13186 -3.05505 0.02149 3.12456 0.00067 -0.02823 3.13106 -3.13277 0.01916 0.02199 -3.10926 0.00169 3.13857 -3.13527 0.00161 0.01655 -3.13320 -3.12377 0.00966 -0.01148 3.13992 -3.13223 0.01917 3.12681 -0.01008 -0.02512 3.12118 3.07982 -0.04865 0.00113 -3.12734 0.01243 -3.12469 3.13592 -0.00121 -0.00228 3.13353 -3.13553 0.00028 -0.00019 -3.13599 3.13135 -0.00445 -0.01780 3.13335 3.11055 -0.02148 0.01114 -3.14011 -3.13492 -0.00299 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000102 0.000025 0.007380 0.001972 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.073154e-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 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 10 12 12 13 13 14 14 15 15 16 16 17 18 19 20 20 21 21 22 22 23 24 24 25 25 26 17 19 11 7 15 16 7 9 10 11 28 11 27 9 10 13 12 14 19 20 17 29 18 30 21 31 22 32 18 33 24 25 34 23 35 23 36 37 26 38 26 39 40 1.8066 1.8234 1.2566 1.5155 1.373 1.3712 1.4467 1.321 1.4282 1.3845 1.0267 1.5684 1.1119 1.4889 1.432 1.4228 1.4935 1.4183 1.4202 1.4234 1.4012 1.0936 1.4055 1.0957 1.3992 1.0922 1.4031 1.0919 1.4132 1.0935 1.4068 1.4085 1.0949 1.4157 1.0922 1.4128 1.0923 1.0938 1.4132 1.0935 1.4145 1.0941 1.0945 -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 = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 7 7 15 7 10 10 11 4 4 4 5 5 11 9 9 10 5 5 8 6 6 8 3 3 6 9 9 19 8 8 17 10 10 18 4 4 21 4 4 22 1 1 13 14 14 17 2 2 12 12 12 25 15 15 23 16 16 23 21 21 22 19 19 26 20 20 26 24 24 25 4 4 4 5 6 6 6 7 7 7 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 15 16 16 9 11 28 28 5 11 27 11 27 27 10 13 13 8 12 12 8 14 14 6 7 7 19 20 20 17 29 29 18 30 30 21 31 31 22 32 32 13 18 18 17 33 33 12 24 24 25 34 34 23 35 35 23 36 36 22 37 37 26 38 38 26 39 39 25 40 40 118.3051 119.7116 121.6317 119.8154 128.4424 117.066 114.1249 108.5242 106.9429 107.3396 110.9444 113.5563 109.2565 122.7369 118.5712 118.6555 124.239 116.4487 119.2463 122.7973 117.2548 119.7774 124.1308 123.0985 112.77 123.4617 118.9048 117.6299 120.411 119.4715 120.1132 120.9985 119.6742 119.3268 120.3247 116.9852 122.6901 119.8356 115.0399 125.1144 119.4341 119.3573 121.206 118.9153 120.5845 120.4996 120.745 117.2729 121.8824 121.2033 118.2312 120.5577 119.2682 119.252 121.4781 119.6789 118.9347 121.3839 119.2421 120.2888 120.4682 119.3112 119.8743 120.8101 119.7986 120.0267 120.1742 120.152 119.4232 120.4225 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 D103 D104 15 15 15 16 16 16 7 7 16 16 7 7 15 15 9 9 9 7 7 11 11 28 28 10 10 28 28 4 4 5 5 27 27 10 10 13 13 9 9 13 13 9 9 10 10 5 5 8 8 6 6 8 8 9 9 20 20 9 9 19 19 8 8 29 29 10 10 30 30 4 4 31 31 4 4 32 32 1 1 13 13 2 2 12 12 12 12 34 34 15 15 35 35 16 16 36 36 19 19 38 38 20 20 39 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 7 7 7 7 7 7 15 15 15 15 16 16 16 16 7 7 7 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 9 9 9 9 10 10 10 10 13 13 13 13 12 12 12 12 14 14 14 14 19 19 19 19 20 20 20 20 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 18 18 18 18 24 24 24 24 25 25 25 25 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 5 11 27 5 11 27 21 31 21 31 22 32 22 32 4 11 27 8 12 8 14 8 14 3 7 3 7 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0.0145 -0.0096 -179.6771 179.4066 -0.2609 -1.0182 179.5325 178.2187 -1.2306 0.6358 -179.9205 -179.6213 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 369.1394999999997 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0.77526 0.88772 0.96406 0.00752 0.11417 0.14442 1.17424 0.81382 0.74891 0.40653 0.89780 0.87931 0.87152 -0.02139 -0.10394 0.02319 1.17441 0.81374 0.76907 0.47118 0.90096 0.93466 0.72811 0.00613 0.07672 0.24481 1.17429 0.81386 0.76026 0.32084 0.82863 0.93839 0.84014 0.07027 -0.10830 0.03165 1.17441 0.81406 0.78950 0.21086 0.84408 0.80623 0.88261 0.10362 0.15755 0.10160 1.17423 0.81374 0.75073 0.37651 0.85506 0.86425 0.92949 0.04711 -0.01301 -0.33017 1.17432 0.81387 0.75135 0.56423 0.86000 0.92154 0.85520 0.06763 0.06125 0.21073 1.17431 0.81403 0.74932 0.56037 0.88703 0.89698 0.86079 0.14439 0.10275 0.22057 1.17441 0.81413 0.77581 0.44959 0.90145 0.91240 0.77054 0.02552 0.12304 0.14998 1.17443 0.81409 0.77945 0.46860 0.96921 0.82830 0.77554 0.04636 0.07584 0.16353 1.17433 0.81391 0.74711 0.65219 0.82031 0.94636 0.84434 0.04150 0.09534 0.11244 1.17437 0.81400 0.75736 0.53113 0.87650 0.92508 0.82423 0.09376 0.11928 0.07489 1.17432 0.81376 0.74020 0.72279 0.87897 0.90186 0.82951 0.20138 0.16108 -0.00575 1.17433 0.81396 0.75276 0.53457 0.83456 0.87616 0.93009 0.19040 0.12297 0.15802 1.17435 0.81410 0.75973 0.54198 0.91511 0.92710 0.79567 0.04543 0.03213 0.18833 1.17435 0.81408 0.75986 0.54529 0.89946 0.95299 0.78468 -0.03735 0.14393 0.15566 1.17445 0.81404 0.77273 0.51405 0.96263 0.90281 0.73699 0.13815 -0.02675 0.14193 1.17435 0.81401 0.75474 0.51272 0.81763 0.85567 0.95802 0.13598 0.07539 0.11760 1.17437 0.81410 0.75572 0.52270 0.81618 0.86084 0.95045 0.15402 0.08568 0.11159 1.17439 0.81410 0.75903 0.52878 0.82432 0.88075 0.91567 0.19187 0.17429 -0.04562 0.51102 0.20082 0.48687 0.15279 0.51398 0.19819 0.51477 0.22673 0.51343 0.20078 0.50435 0.16217 0.51171 0.20752 0.51866 0.21808 0.50864 0.20911 0.50864 0.20716 0.51162 0.19707 0.51304 0.21502 0.51740 0.22637 0.51640 0.22429 9.0330 1.2003 3.8356 9.8868 -79.7784 -119.6954 -154.7738 -0.4539 17.4303 -4.3189 38.3041 -1.6129 -36.6912 -0.4539 17.4303 -4.3189 494.0423 -7.6564 22.8344 -0.2334 -87.6551 101.9612 26.8897 -7.3073 -24.0097 28.5411 -5942.4845 -3586.2969 -1638.2707 27.1464 579.7479 236.2309 -266.5888 104.5380 -209.9935 -1571.6146 -1612.8241 -878.5508 15.0420 68.0403 122.0451 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 369.1394999999997 AuxInfo=1/0/N:23,25,26,21,22,20,24,18,14,15,16,13,17,12,8,19,10,9,7,11,1,2,6,5,4,3/E:(4,5)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,24.2,26.1/rA:40ClClO1NN2NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s4s5;;s5s8;s6s8;s3s6s7;s9;s8;s10;s4;s4;s1s13;s14s17;s2s12;s12;s15;s16;s21s22;s19;s20;s24s25;s7;s6;s13;s14;s15;s16;s18;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.370674 0.000000 8.260935 5.875377 0.000000 8.166718 6.453560 2.729587 0.000000 6.420014 4.223224 3.411600 2.404733 0.000000 6.051271 4.307151 2.334136 3.726707 3.011617 0.000000 6.751362 5.187111 2.488220 1.515474 1.446710 2.461235 0.000000 4.110773 3.212729 4.401517 4.363448 2.484956 2.511155 2.878460 0.000000 5.272785 3.193766 4.195368 3.647826 1.320968 3.011269 2.395477 1.488903 0.000000 4.625837 3.797801 3.677269 4.382687 3.104618 1.428161 2.899000 1.432016 2.563891 0.000000 7.045967 5.026835 1.256566 2.478276 2.484955 1.384534 1.568395 3.172998 3.090313 2.532846 0.000000 5.488650 2.826590 5.457987 4.767402 2.394334 4.358622 3.745259 2.572959 1.493482 3.827318 4.461971 0.000000 2.777644 3.499795 5.798817 5.582698 3.663764 3.786025 4.148302 1.422850 2.503530 2.455472 4.560234 2.992525 0.000000 4.091212 4.480611 4.695427 5.618145 4.496860 2.430316 4.182203 2.465684 3.848677 1.418303 3.685898 4.966306 2.819054 0.000000 8.800716 7.631958 3.132621 1.373042 3.663145 4.343066 2.480969 5.258809 4.804821 5.051539 3.125460 6.022205 6.412467 6.088136 0.000000 8.997638 6.610941 3.358489 1.371177 2.710312 4.594575 2.497325 5.081428 4.026710 5.290878 3.332660 4.804503 6.299742 6.629550 2.395860 0.000000 1.806635 4.246582 6.464784 6.566332 4.879168 4.244871 5.099774 2.450769 3.796873 2.819286 5.261695 4.354796 1.401198 2.427556 7.222722 7.431461 0.000000 2.786435 4.687879 6.018233 6.603594 5.235676 3.733181 5.135707 2.853779 4.340760 2.457680 4.926646 5.192056 2.451980 1.405474 7.103871 7.594395 1.413152 0.000000 5.492260 1.823399 6.186459 5.970246 3.582691 4.891528 4.870120 3.198185 2.566441 4.309103 5.252233 1.420235 3.370822 5.252704 7.241207 5.955583 4.525757 5.355433 0.000000 6.244204 4.130237 6.287507 5.002908 2.945607 5.500138 4.312972 3.703774 2.512273 5.012558 5.355543 1.423376 3.952113 6.165641 6.241402 4.829812 5.336280 6.313106 2.432708 0.000000 10.168612 8.829032 4.050848 2.404754 4.800372 5.628567 3.778607 6.612181 6.029606 6.426472 4.337323 7.129461 7.767764 7.465698 1.399164 2.799104 8.611864 8.499834 8.362194 7.191442 0.000000 10.345662 7.947680 4.228532 2.400638 4.106399 5.828430 3.789187 6.471120 5.419686 6.620846 4.490640 6.117570 7.675662 7.922850 2.789921 1.403080 8.793379 8.923385 7.257715 5.985361 2.440121 0.000000 10.885859 8.973806 4.528815 2.785066 4.982717 6.275285 4.296731 7.140879 6.292692 7.116190 4.909955 7.175156 8.332935 8.296463 2.428726 2.434642 9.327523 9.333234 8.374258 7.084770 1.415706 1.412764 0.000000 6.210712 2.766744 7.485420 7.112696 4.768786 6.292245 6.136959 4.539045 3.857051 5.697283 6.602486 2.471208 4.483517 6.572299 8.418862 6.928828 5.568891 6.529193 1.406831 2.824300 9.462182 8.141017 9.343021 0.000000 6.881692 4.632959 7.571693 6.317592 4.306337 6.779207 5.701386 4.907139 3.817849 6.247835 6.686234 2.467217 4.932381 7.324784 7.570657 5.983795 6.244133 7.336247 2.812457 1.408496 8.439364 7.024784 8.201163 2.450689 0.000000 6.860466 4.091584 8.100025 7.261027 5.058168 7.115205 6.484412 5.243887 4.341690 6.533097 7.223284 2.848906 5.150368 7.497065 8.562080 6.941902 6.340251 7.426478 2.433669 2.442292 9.496400 8.039558 9.266769 1.413163 1.414487 0.000000 6.190967 5.613789 3.206883 2.130122 2.148273 2.718462 1.111909 2.773656 2.715246 2.774952 2.201473 4.111586 3.818561 3.838506 2.621285 3.321544 4.618730 4.650995 5.280070 4.628193 3.997940 4.497317 4.773075 6.553731 6.035486 6.869685 0.000000 6.536265 4.646453 2.512386 4.502595 3.961663 1.026737 3.389307 3.352287 3.935491 2.104342 2.033021 5.187392 4.513260 2.625989 4.996422 5.323773 4.760120 4.003758 5.532338 6.399884 6.199088 6.470380 6.858231 6.910026 7.627414 7.846780 3.664699 0.000000 2.906338 3.660851 6.518845 5.954740 3.892078 4.682011 4.636132 2.179769 2.696747 3.447879 5.287314 2.674394 1.093552 3.912467 6.868913 6.517636 2.167194 3.440134 3.049657 3.354752 8.164517 7.868484 8.614594 3.918101 4.153454 4.387877 4.350879 5.467572 0.000000 4.950643 5.233056 4.678066 6.006510 5.214677 2.634740 4.684002 3.457764 4.737549 2.179615 3.887557 5.922133 3.914701 1.095665 6.313793 7.069128 3.420315 2.164330 6.179035 7.143752 7.638176 8.285739 8.543637 7.512964 8.327981 8.486882 4.374228 2.442064 5.008071 0.000000 8.313964 7.711695 3.249139 2.106917 3.977144 4.076518 2.614255 5.061916 4.920474 4.682375 3.085751 6.266335 6.130796 5.524109 1.092201 3.358321 6.759851 6.516270 7.456261 6.611283 2.191181 3.880430 3.439320 8.707003 7.990177 8.939589 2.360400 4.688043 6.694388 5.668987 0.000000 8.637431 5.803193 3.617935 2.083235 2.230896 4.511662 2.608278 4.696888 3.448039 5.094412 3.426024 3.982277 5.883853 6.496462 3.343435 1.091938 7.108716 7.390004 5.053740 4.001542 3.887036 2.218895 3.457408 5.948795 5.080848 5.961714 3.552993 5.265177 6.007330 7.035886 4.188985 0.000000 2.923121 5.539675 6.859663 7.577254 6.315672 4.605315 6.138104 3.947255 5.433819 3.449899 5.837940 6.247664 3.440985 2.176041 7.976940 8.617597 2.182062 1.093526 6.324748 7.359076 9.360951 9.924578 10.265837 7.435971 8.335087 8.365104 5.599290 4.713202 4.340025 2.498555 7.303908 8.452275 0.000000 6.583557 4.991584 6.104669 4.394431 2.727729 5.546547 3.923798 3.903622 2.685147 5.141196 5.200750 2.167758 4.252432 6.334778 5.545181 4.239780 5.627376 6.550915 3.420665 1.094894 6.421041 5.314230 6.325488 3.919126 2.179617 3.439299 4.153451 6.514199 3.728077 7.281956 5.950852 3.568428 7.604555 0.000000 10.761693 9.757902 4.740564 3.386398 5.766308 6.302977 4.634617 7.389690 6.944213 7.096135 5.082942 8.104753 8.499008 8.006073 2.154979 3.890829 9.235288 9.035006 9.346595 8.179117 1.092168 3.441705 2.193584 10.476042 9.443039 10.518976 4.683232 6.800920 8.942000 8.083292 2.522988 4.977591 9.821501 7.378475 0.000000 11.060576 8.292266 5.008710 3.381455 4.711516 6.619202 4.650287 7.163322 5.978102 7.408819 5.314894 6.459056 8.348880 8.756720 3.881753 2.155159 9.537131 9.738524 7.516949 6.203906 3.441661 1.092298 2.190041 8.255610 7.075503 8.060260 5.434133 7.237662 8.455196 9.153027 4.971535 2.560474 10.766273 5.588366 4.365446 0.000000 11.962033 10.002123 5.466442 3.878852 6.045647 7.323460 5.390098 8.233081 7.359779 8.199223 5.950312 8.186509 9.418638 9.365361 3.423050 3.429277 10.415396 10.413267 9.376287 8.019984 2.182332 2.181593 1.093785 10.293183 9.068765 10.155584 5.847215 7.860566 9.678486 9.577791 4.355831 4.380297 11.334460 7.237718 2.537701 2.536240 0.000000 6.545704 2.867656 8.151201 8.036995 5.688704 6.879666 7.013428 5.245277 4.734293 6.284455 7.311322 3.455273 5.114196 7.030073 9.344933 7.851384 6.027939 6.928085 2.169646 3.917535 10.403053 9.061092 10.279936 1.093479 3.446249 2.185332 7.448269 7.379888 4.614404 7.919832 9.610121 6.854542 7.748984 5.012298 11.418225 9.146456 11.227462 0.000000 7.634962 5.726802 8.307278 6.770110 5.003123 7.667452 6.339195 5.807605 4.684989 7.159312 7.458484 3.455487 5.799007 8.248896 7.966796 6.340777 7.102105 8.237127 3.906594 2.173324 8.716935 7.233483 8.390908 3.442551 1.094140 2.180299 6.633796 8.553711 4.959979 9.259330 8.444104 5.494939 9.229554 2.512661 9.702026 7.199438 9.181570 4.352923 0.000000 7.601948 4.937156 9.149770 8.283832 6.128100 8.190162 7.560221 6.309379 5.436127 7.598259 8.300799 3.943357 6.127371 8.519329 9.587695 7.888694 7.252454 8.379691 3.423410 3.437085 10.474379 8.917008 10.174411 2.171309 2.183243 1.094490 7.947500 8.898375 5.308010 9.511831 9.994973 6.891396 9.277707 4.349531 11.503940 8.850988 11.021230 2.511034 2.518657 0.000000 0.2439292 0.1253628 0.0990443 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= 287 287 287 287 288 MxSgAt= 40 MxSgA2= 40. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 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= 18528 NPrTT= 94114 LenC2= 15525 LenP2D= 47995. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 5.20D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 287 287 287 287 287 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1927.97070699142 -1928.01107214426 -0.040365152841 -1928.17602707698 -0.164954932721 -1926.48682598172 1.689201095262 -1928.18339689541 -1.696570913691 -1927.21509247543 0.968304419979 -1928.33982113179 -1.124728656358 -1928.38085796830 -0.041036836506 -1928.38541004979 -0.004552081495 -1928.38643706123 -0.001027011434 -1928.38652018560 -0.000083124376 -1928.38652607394 -0.000005888332 -1928.38639557688 0.000130497055 -1928.38640466634 -0.000009089456 -1928.38640085142 0.000003814917 -1928.38640600847 -0.000005157049 -1928.38640617990 -0.000000171435 -1928.38640619664 -0.000000016732 -1928.38640619751 -0.000000000876 -1928.38640619752 -0.000000000011 -1928.38640619757 -0.000000000044 -1928.38640620 21 1.922320650154e+03 -9.520689078115e+03 3.164290081423e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299526 IEndB= 299526 NGot= 402653184 MDV= 402463019 LenX= 402463019 LenY= 402370162 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. 3.55387215e+00 4.72240140e-01 1.50904559e+00 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 17 8 7 7 7 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 -0.032418999 0.005719148 0.023424992 0.013079496 0.018207005 -0.036024139 0.032936606 -0.005183390 -0.025793221 0.020342842 -0.022394247 0.006491153 0.037395257 -0.014467175 0.000069224 -0.008225086 -0.008619540 0.009215041 -0.011386951 -0.000160608 0.013723112 0.002506619 -0.022380310 0.007023695 -0.016667086 0.009986591 -0.002323304 0.007998266 0.013300254 -0.006816642 -0.010138106 0.019264124 -0.003164963 0.012765820 0.019726903 0.005178738 -0.008310674 -0.000066023 0.002316965 -0.003343164 0.008551395 0.001700104 -0.014160959 0.000695763 -0.005033286 -0.012774340 0.006256542 -0.006324106 0.019386569 -0.010915156 -0.007482631 0.002129195 0.014997823 -0.011543789 -0.013372151 -0.015923654 0.017660025 -0.004248883 -0.006357301 0.012089980 -0.002206351 0.013132211 0.003582731 -0.002233872 -0.006331052 -0.003260770 0.015996232 -0.007663976 0.002282760 -0.006024291 -0.008123263 -0.008720025 -0.003150425 -0.004718059 0.012876775 -0.005632097 -0.007115447 0.000689879 -0.003690887 0.008686366 0.004661714 0.002770863 0.000059501 -0.008408570 -0.000839001 -0.005925695 0.000515246 0.002297106 0.003327610 -0.003554014 -0.002030777 0.006276365 0.002037087 -0.008096538 -0.000758836 -0.000656980 -0.003723793 0.003498357 0.000099766 0.003689760 0.003235119 0.003900597 0.000785482 0.005053692 0.002301420 -0.001562895 -0.004692904 -0.002500226 0.005274900 -0.001431398 0.001076508 -0.000109737 -0.000227075 -0.005621380 -0.001517888 -0.002105410 0.005163077 -0.003490062 -0.004414252 -0.000852541 0.037395257 0.011087393 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1928.41368066633 -1928.41374400675 -0.000063340418 -1928.41374138244 0.000002624303 -1928.41374584468 -0.000004462232 -1928.41402687116 -0.000281026485 -1928.41403372886 -0.000006857701 -1928.41402808878 0.000005640085 -1928.41403454070 -0.000006451918 -1928.41403481170 -0.000000271000 -1928.41403481506 -0.000000003367 -1928.41403481539 -0.000000000327 -1928.41403481558 -0.000000000188 -1928.41403481564 -0.000000000060 -1928.41403482 13 1.920938968249e+03 -9.476043550943e+03 3.142924847872e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299526 IEndB= 299526 NGot= 402653184 MDV= 402463019 LenX= 402463019 LenY= 402370162 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.010838 0.017723 0.026029 0.026865 0.035984 0.037471 0.038818 0.045621 0.048599 0.055207 0.061056 0.069885 0.078650 0.082726 0.088194 0.091601 0.097998 0.107858 0.113018 0.120611 0.120961 0.129871 0.135592 0.143212 0.146303 0.157247 0.160318 0.163778 0.172154 0.175446 0.178295 0.179939 0.191280 0.193067 0.196277 0.198036 0.207607 0.210920 0.212357 0.217229 0.228655 0.232573 0.235212 0.237332 0.244303 0.246890 0.252820 0.258117 0.260480 0.264615 0.265279 0.272326 0.273085 0.274741 0.279999 0.284987 0.291729 0.294512 0.299235 0.302351 0.306958 0.316049 0.321614 0.324352 0.334882 0.344937 0.349520 0.356657 0.369478 0.371811 0.379253 0.389336 0.398402 0.403825 0.416156 0.420812 0.428012 0.437709 0.442655 0.450328 0.454895 0.456156 0.475679 0.484667 0.489315 0.501649 0.506320 0.510673 0.516561 0.530602 0.536428 0.548970 0.553422 0.580608 0.588976 0.597415 0.605257 0.613387 0.622198 0.642992 0.657385 0.676467 0.678075 0.689286 0.708119 0.709400 0.723650 0.734568 0.739107 0.750915 0.759679 0.768401 0.785565 0.792929 0.803603 0.805576 0.822032 0.826985 0.836665 0.839016 0.851951 0.865823 0.876000 0.890116 0.901813 0.916989 0.932299 0.944603 0.955945 0.999132 1.008707 1.015309 1.023790 1.034840 1.046939 1.052324 1.076105 1.104766 1.108416 1.133022 1.152105 1.208034 1.219159 1.234032 1.246626 1.314090 1.349576 1.356741 1.370591 1.446572 1.579798 5.777798 5.796673 5.810000 5.812276 5.815949 5.854674 8.728148 8.774237 22.129727 22.188952 22.293700 22.308618 22.314500 22.388457 22.401304 22.421998 22.430734 22.458493 22.468022 22.475614 22.520427 22.546679 22.553916 22.563581 22.575161 22.579735 22.653359 22.667776 31.298705 31.366381 31.448159 41.418379 217.633640 217.685364 137.016838 137.016798 29.116900 22.044652 22.044222 22.044219 15.956412 15.956981 15.955005 15.954744 15.954059 15.955367 15.955600 15.954643 15.954537 15.955782 15.955163 15.952989 15.952937 15.953912 15.954675 15.953095 15.954383 15.954337 15.955810 15.955474 21.398310 21.398272 20.478823 20.479149 20.497895 20.497603 20.498218 20.497658 2.178075 2.203120 1.948797 2.026096 1.724724 1.759373 1.816494 1.753922 2.252516 2.304627 1.742822 1.695445 1.816737 1.975195 1.992879 1.613047 1.650610 1.725614 1.453749 1.722728 1.607075 1.494986 1.336370 1.578955 1.345889 1.382148 1.451923 1.484285 1.330827 1.600368 1.441161 1.261330 1.390438 1.502430 1.570891 1.426307 1.511968 1.317580 1.645054 1.617982 1.738910 1.398878 1.517524 1.613610 1.218448 1.879868 1.180034 1.468632 1.374093 1.480941 1.461674 1.582094 1.543773 1.319603 1.696796 2.039013 1.985504 2.277695 2.185212 1.791147 1.930866 1.422218 1.779818 1.803136 1.673850 1.577605 1.607470 1.924704 1.514206 1.749919 1.573693 1.887427 2.679623 2.553692 1.793255 1.907386 1.429090 1.393305 1.711104 1.729149 1.686979 1.701901 1.747011 1.726938 1.297472 1.361583 1.387505 1.480289 1.549968 1.288879 1.531952 1.502146 1.506813 1.561746 1.532075 1.575939 1.418025 1.515839 1.397457 1.864919 1.761843 1.395900 1.413103 1.422624 1.253062 1.470959 1.361128 1.395450 1.470705 1.433837 1.445028 1.420612 1.385388 1.501018 1.355659 1.607550 1.946029 1.879701 1.806789 1.629684 1.629530 1.747747 1.802777 1.679898 1.724927 1.666369 1.650462 1.843444 1.751493 1.751756 1.632928 2.058907 1.897541 1.596575 1.816106 2.006605 2.030317 1.880261 2.060117 1.844460 2.044652 1.946230 1.751453 2.208841 1.851941 1.663764 2.075801 1.977592 1.716960 2.057522 2.132549 2.344890 2.190581 2.369756 2.453722 2.247268 2.113580 2.195729 2.463880 2.333446 2.295191 2.076789 2.510552 2.368007 2.527157 1.990762 2.450691 2.053418 2.229297 2.334879 2.837427 2.613302 1.786939 2.814518 2.813014 2.188772 2.236724 2.548573 2.579696 2.411499 2.752249 2.982360 2.587829 2.442888 2.973595 2.657128 2.587849 2.599777 2.789275 2.646028 2.678366 2.313836 2.775786 2.845619 2.806394 2.786935 2.695049 2.782586 2.756775 2.816574 2.712086 2.905522 2.894043 2.920603 2.823649 2.835262 2.934773 2.969040 2.947688 2.918599 2.936648 2.922306 2.778784 3.009568 2.716025 3.349647 2.943631 2.815065 2.800483 2.918486 2.723301 2.779349 2.779189 3.125389 3.158084 3.065314 3.059560 2.867784 2.931907 3.017496 3.416719 3.699886 3.327599 3.061192 4.166707 5.131353 16.516121 16.515051 16.545897 16.543571 16.576504 16.512265 34.874935 34.897238 57.408947 57.405728 57.404845 57.404669 57.406639 57.400418 57.402657 57.400256 57.407806 57.404931 57.404280 57.396288 57.407732 57.396402 57.386814 57.398627 57.387894 57.401657 57.383677 57.383292 80.072519 80.072327 80.068690 105.843680 561.947425 562.003687 1.920938968249D+03 PT9198.900S 2017-07-29T11:30:32.000+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 Cl Cl O N N N 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 0.055769 0.024441 -0.176300 -0.089476 0.012586 -0.410985 -0.262557 0.310009 -0.119792 0.329968 0.115475 0.532044 -0.280113 -0.410535 -0.096881 -0.095343 -0.247826 -0.190592 -0.418133 -0.387829 -0.193922 -0.192959 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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 0.74385 1.22399 0.97501 1.00973 1.09564 0.92757 1.78625 1.80321 1.79765 0.22852 0.22694 0.22777 0.71436 0.93280 0.85770 0.63221 0.94251 0.85952 0.74384 1.22400 0.97506 1.00946 1.09148 0.93495 1.80253 1.79541 1.78929 0.22731 0.22776 0.22839 0.92059 0.83078 0.75152 0.94960 0.81230 0.70597 1.13255 0.85912 0.97873 0.85933 1.09211 1.10778 1.16872 0.26805 0.38220 0.33968 1.15931 0.83089 0.84701 0.69256 1.01053 1.01594 1.03404 0.11626 0.04519 0.33200 1.15971 0.83024 0.87490 0.79504 0.95677 1.07113 0.90363 0.02055 0.18504 0.29123 1.15913 0.83110 0.82305 0.75165 0.98298 1.10778 1.03272 0.11115 0.37313 0.24549 1.17434 0.81401 0.73783 0.66436 0.77298 0.87542 0.94071 0.01650 0.09709 0.15940 1.17430 0.81380 0.74781 0.46176 0.89271 0.87445 0.85234 -0.03943 -0.08785 0.07200 1.17444 0.81377 0.77041 0.42299 0.88743 0.92777 0.73324 0.00744 0.02157 0.22879 1.17434 0.81391 0.75710 0.37003 0.81388 0.93293 0.83170 0.06157 -0.12380 0.05272 1.17452 0.81409 0.78991 0.24445 0.84197 0.78687 0.86082 0.07652 0.15982 0.12561 1.17430 0.81381 0.74728 0.44044 0.86157 0.87764 0.88075 -0.07754 -0.01577 -0.14233 1.17436 0.81389 0.75222 0.58055 0.86756 0.92495 0.82512 0.07935 0.06675 0.20265 1.17435 0.81404 0.74999 0.57164 0.89040 0.89934 0.83548 0.12715 0.10288 0.22782 1.17441 0.81414 0.77534 0.45248 0.89697 0.92018 0.76531 0.01060 0.11468 0.16145 1.17444 0.81408 0.77863 0.48394 0.98319 0.83355 0.75380 0.05362 0.07122 0.16184 1.17447 0.81396 0.74682 0.67542 0.78524 0.93863 0.82221 0.02567 0.03155 0.14391 1.17441 0.81404 0.75842 0.54827 0.88018 0.92830 0.79654 0.07384 0.11136 0.10710 1.17449 0.81375 0.74072 0.75970 0.88775 0.84951 0.79253 0.16123 0.10408 0.05279 1.17441 0.81396 0.75571 0.55943 0.86766 0.86770 0.86747 0.20481 0.07055 0.18603 1.17439 0.81412 0.75963 0.55501 0.91709 0.92943 0.77049 0.05540 0.02072 0.19564 1.17439 0.81411 0.75911 0.55712 0.89422 0.95920 0.76376 -0.04673 0.13723 0.18137 1.17449 0.81408 0.77183 0.53271 0.95856 0.90446 0.71390 0.13048 -0.03300 0.16875 1.17439 0.81405 0.75541 0.52894 0.86504 0.86019 0.88954 0.16276 0.01608 0.14316 1.17440 0.81414 0.75589 0.53299 0.84514 0.88557 0.87849 0.07841 0.11925 0.14345 1.17445 0.81412 0.76072 0.54894 0.85519 0.89272 0.84506 0.12566 0.15104 0.04263 0.50460 0.19662 0.48191 0.15761 0.50774 0.19883 0.51043 0.22763 0.50958 0.20470 0.49712 0.16101 0.50747 0.21101 0.51302 0.23255 0.50615 0.21712 0.50618 0.21604 0.50775 0.20613 0.50841 0.21646 0.51258 0.23505 0.51186 0.23037 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 Cl O N N N 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 0.014795 -0.020235 -0.188262 -0.083724 -0.088246 -0.418185 -0.252642 0.238107 0.012150 0.315626 0.125417 0.439855 -0.287405 -0.393100 -0.085565 -0.108331 -0.157859 -0.192448 -0.336555 -0.367726 -0.191924 -0.193783 -0.136252 -0.209555 -0.227724 -0.210510 0.298788 0.360481 0.293433 0.261939 0.285718 0.341864 0.281524 0.254430 0.276730 0.277782 0.286119 0.275128 0.252371 0.257773 1.00000 3.32271700e+00 9.63205100e-02 1.46624026e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.4455 0.2448 3.7268 9.2345 -85.9881 -114.5740 -156.5422 1.0173 20.8188 -8.3657 33.0467 4.4607 -37.5074 1.0173 20.8188 -8.3657 506.6263 -56.9151 8.9912 13.7268 -103.7053 98.8211 56.2626 -10.7810 -5.8002 23.1872 -6632.1140 -3565.8624 -1327.1795 148.9196 387.4812 291.1020 -140.0220 -169.5726 9.7808 -1697.2092 -1704.0746 -851.4042 101.0458 -12.4499 103.8968 0 -1928.4140348 5.809E-9 6.01E-5 24.5693844,3.316452,-27.8858364,0.7563628,15.4782555,-6.2196768 C01 [X(C20H14Cl2N3O1)] 4.0111602 -0.1633581 1.5405662 @ 0.000004263 -0.000005147 -0.000020403 -0.000005652 0.000058494 -0.000089419 -0.000075560 -0.000029401 0.000026913 -0.000018330 0.000089793 -0.000004205 -0.000055532 0.000094082 0.000064054 0.000096581 -0.000016349 -0.000138550 -0.000031182 -0.000113582 -0.000167098 0.000033471 0.000098093 -0.000031383 0.000107952 -0.000013508 -0.000100026 -0.000119430 -0.000065441 0.000115061 0.000060968 0.000060994 0.000150757 -0.000094732 -0.000099731 -0.000016527 0.000020280 -0.000067361 0.000025600 0.000033122 0.000011794 -0.000028063 0.000013562 -0.000029678 0.000021594 0.000004861 0.000001280 0.000032839 0.000029260 0.000032579 -0.000032604 -0.000054244 -0.000009112 0.000029717 0.000026637 -0.000133700 0.000192702 0.000085047 0.000174807 -0.000052135 0.000005756 -0.000031566 -0.000003500 -0.000066130 -0.000048146 -0.000032473 0.000006779 0.000050037 0.000024453 0.000025082 0.000161111 -0.000124894 -0.000097923 -0.000061703 -0.000037521 0.000039957 -0.000056662 0.000088244 0.000016899 0.000020309 0.000029458 -0.000014649 -0.000007606 0.000024813 -0.000006616 0.000024349 0.000006270 0.000006229 -0.000004544 0.000005361 -0.000000180 -0.000005150 -0.000004820 0.000028690 -0.000019902 -0.000010275 0.000022536 0.000003231 0.000007226 -0.000027794 -0.000041012 0.000015429 -0.000000998 -0.000011834 0.000005068 0.000003064 0.000004779 0.000014395 -0.000002829 -0.000003537 0.000005676 -0.000002880 -0.000025781 0.000019054 0.000007762 0.000003093 -0.000005974 -0.000004099 0.000011627 -0.000004816 369.1394999999997 AuxInfo=1/0/N:23,25,26,21,22,20,24,18,14,15,16,13,17,12,8,19,10,9,7,11,1,2,6,5,4,3/E:(4,5)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,24.2,26.1/rA:40ClClO1NN2NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s4s5;;s5s8;s6s8;s3s6s7;s9;s8;s10;s4;s4;s1s13;s14s17;s2s12;s12;s15;s16;s21s22;s19;s20;s24s25;s7;s6;s13;s14;s15;s16;s18;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000103712 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C20H14Cl2N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 369.1394999999997 1 1 AuxInfo=1/0/N:23,25,26,21,22,20,24,18,14,15,16,13,17,12,8,19,10,9,7,11,1,2,6,5,4,3/E:(4,5)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,24.2,26.1/rA:40ClClO1NN2NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s4s5;;s5s8;s6s8;s3s6s7;s9;s8;s10;s4;s4;s1s13;s14s17;s2s12;s12;s15;s16;s21s22;s19;s20;s24s25;s7;s6;s13;s14;s15;s16;s18;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1343.inp" -scrdir="/scratch/" chk=000103712-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 000103712 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 35 16 14 14 14 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 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 2 2 2 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| 0.000295 0.000092 0.107231 0.027305 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.665962e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2483.7656577451 304 704 304 98 98 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 0 369.1394999999997 AuxInfo=1/0/N:23,25,26,21,22,20,24,18,14,15,16,13,17,12,8,19,10,9,7,11,1,2,6,5,4,3/E:(4,5)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,24.2,26.1/rA:40ClClO1NN2NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s4s5;;s5s8;s6s8;s3s6s7;s9;s8;s10;s4;s4;s1s13;s14s17;s2s12;s12;s15;s16;s21s22;s19;s20;s24s25;s7;s6;s13;s14;s15;s16;s18;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.370675 0.000000 8.260936 5.875377 0.000000 8.166719 6.453561 2.729587 0.000000 6.420014 4.223224 3.411600 2.404734 0.000000 6.051271 4.307152 2.334137 3.726708 3.011616 0.000000 6.751363 5.187111 2.488221 1.515474 1.446709 2.461235 0.000000 4.110774 3.212730 4.401517 4.363448 2.484956 2.511154 2.878460 0.000000 5.272786 3.193767 4.195369 3.647827 1.320968 3.011269 2.395477 1.488904 0.000000 4.625837 3.797801 3.677269 4.382687 3.104618 1.428161 2.899000 1.432015 2.563891 0.000000 7.045968 5.026836 1.256566 2.478276 2.484955 1.384534 1.568395 3.172999 3.090313 2.532847 0.000000 5.488650 2.826590 5.457988 4.767403 2.394335 4.358623 3.745259 2.572959 1.493482 3.827318 4.461971 0.000000 2.777645 3.499795 5.798817 5.582698 3.663763 3.786025 4.148302 1.422850 2.503530 2.455472 4.560235 2.992524 0.000000 4.091212 4.480611 4.695427 5.618145 4.496859 2.430315 4.182203 2.465684 3.848677 1.418303 3.685898 4.966306 2.819055 0.000000 8.800717 7.631959 3.132622 1.373042 3.663145 4.343066 2.480969 5.258809 4.804822 5.051539 3.125460 6.022206 6.412467 6.088136 0.000000 8.997638 6.610941 3.358489 1.371177 2.710312 4.594574 2.497324 5.081427 4.026709 5.290878 3.332660 4.804503 6.299741 6.629549 2.395860 0.000000 1.806636 4.246582 6.464784 6.566332 4.879168 4.244871 5.099774 2.450769 3.796873 2.819285 5.261695 4.354796 1.401199 2.427556 7.222722 7.431461 0.000000 2.786435 4.687879 6.018233 6.603594 5.235676 3.733181 5.135707 2.853778 4.340760 2.457680 4.926646 5.192056 2.451980 1.405474 7.103872 7.594395 1.413151 0.000000 5.492261 1.823399 6.186459 5.970247 3.582691 4.891528 4.870120 3.198186 2.566441 4.309103 5.252233 1.420235 3.370822 5.252704 7.241208 5.955583 4.525757 5.355432 0.000000 6.244205 4.130237 6.287508 5.002908 2.945608 5.500138 4.312972 3.703774 2.512272 5.012558 5.355543 1.423376 3.952112 6.165641 6.241402 4.829812 5.336280 6.313105 2.432709 0.000000 10.168612 8.829032 4.050848 2.404753 4.800372 5.628567 3.778607 6.612181 6.029606 6.426472 4.337323 7.129462 7.767764 7.465698 1.399164 2.799105 8.611864 8.499834 8.362195 7.191443 0.000000 10.345662 7.947680 4.228532 2.400637 4.106399 5.828430 3.789186 6.471120 5.419686 6.620846 4.490640 6.117571 7.675661 7.922849 2.789920 1.403080 8.793379 8.923385 7.257715 5.985361 2.440121 0.000000 10.885859 8.973806 4.528815 2.785065 4.982717 6.275284 4.296730 7.140879 6.292692 7.116190 4.909954 7.175156 8.332934 8.296462 2.428726 2.434642 9.327523 9.333234 8.374258 7.084770 1.415707 1.412764 0.000000 6.210712 2.766743 7.485420 7.112696 4.768786 6.292245 6.136959 4.539045 3.857051 5.697283 6.602486 2.471208 4.483516 6.572299 8.418862 6.928828 5.568891 6.529193 1.406831 2.824301 9.462183 8.141017 9.343021 0.000000 6.881693 4.632959 7.571693 6.317592 4.306337 6.779207 5.701386 4.907139 3.817849 6.247835 6.686234 2.467217 4.932381 7.324784 7.570657 5.983795 6.244134 7.336246 2.812458 1.408496 8.439365 7.024784 8.201163 2.450690 0.000000 6.860467 4.091584 8.100025 7.261028 5.058169 7.115205 6.484412 5.243888 4.341690 6.533097 7.223284 2.848906 5.150368 7.497065 8.562080 6.941902 6.340251 7.426478 2.433670 2.442292 9.496400 8.039558 9.266768 1.413164 1.414486 0.000000 6.190967 5.613789 3.206884 2.130123 2.148273 2.718462 1.111910 2.773655 2.715246 2.774951 2.201473 4.111586 3.818561 3.838506 2.621286 3.321544 4.618730 4.650995 5.280071 4.628193 3.997941 4.497317 4.773075 6.553731 6.035486 6.869685 0.000000 6.536266 4.646454 2.512386 4.502595 3.961662 1.026738 3.389307 3.352287 3.935492 2.104342 2.033022 5.187393 4.513260 2.625989 4.996423 5.323773 4.760120 4.003758 5.532339 6.399885 6.199088 6.470380 6.858231 6.910026 7.627415 7.846780 3.664699 0.000000 2.906338 3.660850 6.518845 5.954740 3.892078 4.682011 4.636132 2.179769 2.696747 3.447879 5.287314 2.674394 1.093551 3.912467 6.868913 6.517636 2.167195 3.440133 3.049657 3.354752 8.164517 7.868484 8.614594 3.918101 4.153454 4.387877 4.350879 5.467572 0.000000 4.950644 5.233057 4.678066 6.006510 5.214677 2.634740 4.684002 3.457764 4.737550 2.179615 3.887557 5.922133 3.914702 1.095666 6.313794 7.069128 3.420315 2.164331 6.179036 7.143752 7.638176 8.285739 8.543636 7.512963 8.327981 8.486883 4.374228 2.442064 5.008071 0.000000 8.313964 7.711695 3.249139 2.106917 3.977144 4.076518 2.614255 5.061916 4.920474 4.682375 3.085752 6.266335 6.130796 5.524109 1.092201 3.358321 6.759851 6.516270 7.456261 6.611283 2.191181 3.880430 3.439320 8.707003 7.990178 8.939589 2.360400 4.688043 6.694388 5.668987 0.000000 8.637431 5.803193 3.617935 2.083235 2.230896 4.511662 2.608277 4.696888 3.448039 5.094412 3.426023 3.982278 5.883853 6.496461 3.343434 1.091937 7.108716 7.390003 5.053740 4.001543 3.887037 2.218895 3.457407 5.948795 5.080848 5.961714 3.552993 5.265176 6.007330 7.035885 4.188984 0.000000 2.923121 5.539676 6.859664 7.577255 6.315672 4.605315 6.138105 3.947255 5.433820 3.449899 5.837941 6.247665 3.440986 2.176042 7.976941 8.617597 2.182062 1.093527 6.324748 7.359077 9.360952 9.924578 10.265837 7.435971 8.335087 8.365105 5.599290 4.713203 4.340025 2.498556 7.303908 8.452276 0.000000 6.583557 4.991584 6.104670 4.394432 2.727730 5.546548 3.923798 3.903623 2.685147 5.141196 5.200751 2.167758 4.252431 6.334778 5.545182 4.239781 5.627377 6.550915 3.420665 1.094893 6.421042 5.314230 6.325488 3.919126 2.179617 3.439299 4.153452 6.514200 3.728077 7.281956 5.950852 3.568429 7.604555 0.000000 10.761693 9.757902 4.740564 3.386397 5.766307 6.302977 4.634617 7.389690 6.944213 7.096135 5.082942 8.104753 8.499007 8.006072 2.154978 3.890829 9.235287 9.035006 9.346595 8.179117 1.092168 3.441705 2.193584 10.476042 9.443039 10.518976 4.683232 6.800920 8.941999 8.083291 2.522987 4.977590 9.821501 7.378475 0.000000 11.060576 8.292266 5.008710 3.381454 4.711516 6.619202 4.650287 7.163322 5.978101 7.408819 5.314893 6.459056 8.348879 8.756720 3.881752 2.155159 9.537130 9.738524 7.516949 6.203906 3.441661 1.092298 2.190041 8.255610 7.075503 8.060260 5.434133 7.237662 8.455196 9.153026 4.971534 2.560474 10.766273 5.588366 4.365445 0.000000 11.962033 10.002123 5.466442 3.878851 6.045647 7.323460 5.390097 8.233081 7.359779 8.199223 5.950312 8.186510 9.418637 9.365361 3.423049 3.429277 10.415396 10.413267 9.376287 8.019984 2.182332 2.181593 1.093786 10.293183 9.068765 10.155583 5.847215 7.860566 9.678486 9.577791 4.355831 4.380297 11.334460 7.237718 2.537701 2.536240 0.000000 6.545705 2.867656 8.151201 8.036996 5.688705 6.879667 7.013429 5.245278 4.734293 6.284456 7.311322 3.455274 5.114197 7.030074 9.344934 7.851384 6.027940 6.928085 2.169646 3.917536 10.403054 9.061092 10.279937 1.093479 3.446250 2.185333 7.448269 7.379889 4.614404 7.919832 9.610122 6.854543 7.748985 5.012299 11.418226 9.146456 11.227463 0.000000 7.634962 5.726802 8.307278 6.770111 5.003124 7.667452 6.339195 5.807606 4.684989 7.159312 7.458485 3.455488 5.799007 8.248896 7.966796 6.340777 7.102105 8.237127 3.906595 2.173325 8.716936 7.233483 8.390908 3.442551 1.094140 2.180299 6.633796 8.553712 4.959979 9.259330 8.444105 5.494940 9.229555 2.512661 9.702026 7.199439 9.181570 4.352924 0.000000 7.601948 4.937155 9.149770 8.283832 6.128100 8.190162 7.560221 6.309379 5.436127 7.598259 8.300799 3.943357 6.127370 8.519329 9.587695 7.888693 7.252454 8.379690 3.423410 3.437085 10.474379 8.917008 10.174411 2.171309 2.183243 1.094489 7.947499 8.898375 5.308010 9.511831 9.994972 6.891396 9.277707 4.349531 11.503939 8.850988 11.021230 2.511034 2.518657 0.000000 C20H14Cl2N3O(1+) 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 0 369.1394999999997 AuxInfo=1/0/N:23,25,26,21,22,20,24,18,14,15,16,13,17,12,8,19,10,9,7,11,1,2,6,5,4,3/E:(4,5)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,24.2,26.1/rA:40ClClO1NN2NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s4s5;;s5s8;s6s8;s3s6s7;s9;s8;s10;s4;s4;s1s13;s14s17;s2s12;s12;s15;s16;s21s22;s19;s20;s24s25;s7;s6;s13;s14;s15;s16;s18;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2439292 0.1253628 0.0990443 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= 18528 NPrTT= 94114 LenC2= 15525 LenP2D= 47995. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 5.20D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 286 287 287 287 287 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1928.03425822267 -1927.62283163183 0.411426590834 -1928.20828421019 -0.585452578360 -1928.17642593680 0.031858273394 -1928.36551167210 -0.189085735305 -1928.40935168360 -0.043840011494 -1928.41199885230 -0.002647168706 -1928.41355512969 -0.001556277388 -1928.41372575051 -0.000170620819 -1928.41373383927 -0.000008088760 -1928.41395993636 -0.000226097089 -1928.41396754818 -0.000007611816 -1928.41396104034 0.000006507835 -1928.41396935756 -0.000008317216 -1928.41396965741 -0.000000299853 -1928.41396968055 -0.000000023136 -1928.41396968140 -0.000000000849 -1928.41396968142 -0.000000000025 -1928.41396968146 -0.000000000036 -1928.41396968 19 1.920939410325e+03 -9.476044356829e+03 3.142925319078e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 300022 IEndB= 300022 NGot= 402653184 MDV= 402462523 LenX= 402462523 LenY= 402369666 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= 402652476 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 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= 2.02D-14 1.00D-09 XBig12= 8.08D+02 1.07D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 2.02D-14 1.00D-09 XBig12= 2.55D+02 2.95D+00. 120 vectors produced by pass 2 Test12= 2.02D-14 1.00D-09 XBig12= 9.25D-01 1.17D-01. 120 vectors produced by pass 3 Test12= 2.02D-14 1.00D-09 XBig12= 9.99D-04 2.32D-03. 108 vectors produced by pass 4 Test12= 2.02D-14 1.00D-09 XBig12= 3.02D-07 2.82D-05. 19 vectors produced by pass 5 Test12= 2.02D-14 1.00D-09 XBig12= 3.73D-11 3.75D-07. 3 vectors produced by pass 6 Test12= 2.02D-14 1.00D-09 XBig12= 7.55D-15 8.46D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 610 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 265.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 349.083 3.604 276.274 8.856 -21.311 171.289 651.524 8.968 533.533 31.172 -60.484 341.448 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8120S 2017-07-29T12:04:39.000+02:00 -100.80345 -100.80303 -18.88404 -14.25255 -14.18054 -14.14453 -10.15155 -10.13926 -10.12429 -10.11556 -10.09983 -10.09371 -10.08863 -10.08326 -10.08059 -10.08009 -10.07487 -10.06020 -10.04278 -10.04209 -10.04098 -10.04079 -10.02462 -10.01979 -10.01934 -10.01513 -9.28231 -9.28199 -7.10844 -7.10783 -7.09426 -7.09403 -7.09364 -7.09357 -1.10968 -1.08590 -1.01844 -0.99309 -0.92873 -0.91894 -0.91176 -0.87990 -0.87704 -0.86296 -0.84416 -0.81943 -0.79827 -0.78986 -0.77291 -0.76306 -0.74126 -0.73008 -0.69720 -0.68631 -0.67320 -0.65941 -0.64318 -0.63581 -0.62484 -0.61025 -0.60360 -0.58901 -0.57983 -0.57536 -0.56759 -0.55637 -0.55199 -0.53745 -0.53495 -0.52638 -0.52109 -0.51542 -0.50097 -0.49573 -0.49236 -0.49161 -0.48812 -0.48612 -0.47372 -0.46353 -0.45615 -0.45062 -0.43686 -0.43017 -0.42443 -0.41920 -0.41618 -0.40863 -0.39134 -0.37827 -0.36962 -0.36772 -0.36344 -0.35614 -0.34976 -0.33787 -0.32413 -0.32284 -0.24844 -0.22037 -0.21076 -0.18555 -0.16810 -0.15584 -0.14731 -0.12406 -0.11455 -0.10972 -0.09270 -0.08505 -0.05498 -0.04308 -0.03967 -0.03189 -0.01589 -0.01527 -0.01133 -0.00731 0.00140 0.01085 0.01773 0.02603 0.02688 0.03599 0.03747 0.03882 0.04563 0.04861 0.05521 0.06106 0.06989 0.07869 0.08275 0.08821 0.09161 0.09801 0.10786 0.11304 0.12062 0.12098 0.12990 0.13566 0.14323 0.14636 0.15728 0.16034 0.16380 0.17221 0.17546 0.17829 0.17994 0.19132 0.19306 0.19629 0.19811 0.20767 0.21094 0.21237 0.21726 0.22868 0.23257 0.23520 0.23735 0.24431 0.24690 0.25284 0.25813 0.26049 0.26464 0.26531 0.27233 0.27308 0.27475 0.28003 0.28499 0.29174 0.29454 0.29924 0.30240 0.30695 0.31607 0.32162 0.32436 0.33490 0.34495 0.34954 0.35669 0.36948 0.37184 0.37927 0.38937 0.39840 0.40386 0.41616 0.42084 0.42801 0.43770 0.44266 0.45035 0.45492 0.45617 0.47569 0.48466 0.48929 0.50165 0.50631 0.51070 0.51653 0.53060 0.53641 0.54900 0.55344 0.58060 0.58898 0.59743 0.60522 0.61339 0.62219 0.64302 0.65736 0.67648 0.67805 0.68929 0.70811 0.70941 0.72368 0.73457 0.73912 0.75092 0.75968 0.76841 0.78555 0.79293 0.80360 0.80558 0.82205 0.82700 0.83667 0.83902 0.85195 0.86583 0.87603 0.89013 0.90183 0.91698 0.93224 0.94462 0.95595 0.99915 1.00872 1.01531 1.02379 1.03484 1.04696 1.05232 1.07612 1.10476 1.10845 1.13301 1.15212 1.20803 1.21918 1.23404 1.24663 1.31411 1.34962 1.35677 1.37059 1.44664 1.57980 5.77777 5.79666 5.80998 5.81230 5.81594 5.85467 8.72814 8.77424 22.12973 22.18896 22.29371 22.30862 22.31450 22.38846 22.40131 22.42200 22.43074 22.45850 22.46803 22.47562 22.52043 22.54669 22.55392 22.56359 22.57517 22.57974 22.65337 22.66778 31.29871 31.36639 31.44818 41.41838 217.63363 217.68537 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 Cl O N N N 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 0.014823 -0.020234 -0.188311 -0.083970 -0.088385 -0.418177 -0.252650 0.237945 0.012477 0.315613 0.125472 0.439702 -0.287267 -0.393117 -0.085372 -0.108088 -0.157971 -0.192389 -0.336469 -0.367691 -0.192026 -0.193842 -0.136209 -0.209525 -0.227713 -0.210504 0.298781 0.360468 0.293412 0.261948 0.285702 0.341786 0.281490 0.254421 0.276731 0.277770 0.286100 0.275125 0.252358 0.257784 1.00000 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 Cl O N N N C C C C C C C C C C C C C C C C C C C C 0.014823 -0.020234 -0.188311 -0.083970 -0.088385 -0.057709 0.046130 0.237945 0.012477 0.315613 0.125472 0.439702 0.006145 -0.131169 0.200331 0.233698 -0.157971 0.089101 -0.336469 -0.113269 0.084705 0.083929 0.149891 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