Gaussian 09 GINC-KIMIK2031 CBGUSER 000265452 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 347.11079999999976 0 1 AuxInfo=1/0/N:23,22,21,20,15,16,10,11,12,13,8,9,17,14,7,19,18,24,1,2,6,5,3,4/E:(5,6)(7,8)(9,10)(11,12)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,24.1/rA:42ClClOO1NN2C3CCC3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s5;s7;s7;s1s8;s2s9;;s10s14;s11s14;s6s14;s6;s18;s18;s19;s20;s21s22;s3s4s19;s8;s8;s9;s9;s10;s11;s12;s12;s13;s13;s15;s16;s17;s20;s21;s22;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4270.inp" -scrdir="/scratch/" chk=000265452.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 000265452 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 35 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 14 15 16 17 18 18 19 19 20 20 21 21 22 22 23 12 13 24 42 24 7 8 9 17 18 10 11 12 25 26 13 27 28 15 29 16 30 31 32 33 34 15 16 17 35 36 37 19 20 21 24 22 38 23 39 23 40 41 1.7895 1.7867 1.3795 0.9957 1.2148 1.4106 1.4851 1.481 1.2993 1.4157 1.4182 1.4161 1.533 1.1167 1.1139 1.5333 1.1152 1.118 1.3889 1.0876 1.3902 1.0876 1.1058 1.1072 1.1053 1.108 1.4078 1.4071 1.4706 1.0927 1.0953 1.1081 1.4149 1.4169 1.4112 1.4689 1.3875 1.0906 1.388 1.0941 1.4064 1.0914 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 24 7 7 8 17 5 5 10 5 5 5 12 12 25 5 5 5 13 13 27 7 7 15 7 7 16 1 1 1 8 8 31 2 2 2 9 9 33 15 15 16 10 10 14 11 11 14 6 6 14 6 6 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 3 3 4 3 5 5 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 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 42 8 9 9 18 10 11 11 12 25 26 25 26 26 13 27 28 27 28 28 15 29 29 16 30 30 8 31 32 31 32 32 9 33 34 33 34 34 16 17 17 14 35 35 14 36 36 14 37 37 19 20 20 21 24 24 22 38 38 23 39 39 23 40 40 22 41 41 4 19 19 111.976 120.3855 120.4846 115.3646 125.0829 120.391 120.5876 118.9315 108.4105 111.4918 110.8491 110.3 110.1699 105.6159 112.1584 109.0078 109.199 110.4601 110.2069 105.5864 120.1263 120.7282 119.142 120.1776 120.8642 118.9582 107.8794 108.1926 108.2456 112.2646 112.1934 107.9243 107.9544 108.0295 108.1432 112.5433 112.1397 107.8712 118.7927 119.0706 122.1345 121.0082 119.2474 119.7424 120.9617 119.7754 119.2628 119.9875 124.8329 115.1796 124.1189 116.2944 119.1896 119.485 121.673 118.8403 120.246 118.9494 120.7973 120.695 118.7623 120.5424 120.5879 119.8998 119.5113 119.7446 120.3728 119.8822 118.3894 111.5989 129.9818 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 42 42 8 8 9 9 7 7 7 9 9 9 7 7 7 8 8 8 18 18 17 17 5 5 11 11 5 5 10 10 5 5 5 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 7 7 29 29 7 7 30 30 16 16 17 17 15 15 17 17 15 15 16 16 6 6 20 20 6 6 19 19 18 18 24 24 18 18 21 21 18 18 38 38 19 19 39 39 20 20 40 40 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 17 17 18 18 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 22 22 22 22 23 23 23 23 23 23 23 23 4 19 10 11 10 11 12 25 26 12 25 26 13 27 28 13 27 28 14 37 19 20 15 29 15 29 16 30 16 30 1 31 32 1 31 32 1 31 32 2 33 34 2 33 34 2 33 34 14 35 14 35 14 36 14 36 10 35 10 35 11 36 11 36 6 37 6 37 21 24 21 24 22 38 22 38 23 39 23 39 3 4 3 4 23 40 23 40 22 41 22 41 21 41 21 41 -1.0962 -179.3047 170.9551 -12.5286 13.82 -169.6637 95.3916 -26.2117 -143.5685 -106.3592 132.0374 14.6807 75.3902 -161.9612 -47.0712 -82.8358 39.8128 154.7028 178.4698 -1.5758 -60.0519 127.2617 176.1251 -3.1889 -0.4483 -179.7623 -176.344 3.7181 0.2224 -179.7155 179.7872 60.6726 -61.0754 -57.8804 -176.995 61.257 58.3285 -60.7861 177.4659 179.929 60.8002 -61.0436 58.1066 -61.0222 177.134 -58.1834 -177.3122 60.8441 0.2826 179.7793 179.6074 -0.8958 0.1731 -179.7049 -179.8879 0.2342 0.1123 -179.382 179.5877 0.0934 -0.3419 179.5366 -179.8004 0.0781 -174.5796 5.4618 4.8775 -175.0811 -169.8664 10.6218 2.6218 -176.89 171.8755 -7.1506 -1.1909 179.783 -2.4441 177.7535 177.0815 -2.7209 -151.3283 30.7287 29.1568 -148.7861 -0.472 179.8996 178.5358 -1.0925 0.7855 -179.4604 -179.4156 0.3385 0.6867 -179.0685 -179.6835 0.5613 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 220 252 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 42 42 42 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= 88966 LenC2= 13558 LenP2D= 41363. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 4.91D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 220 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00191 0.00326 0.00334 0.00495 0.00649 0.00854 0.01142 0.01502 0.01728 0.01790 0.01807 0.01844 0.01903 0.01955 0.01964 0.02019 0.02019 0.02039 0.02079 0.02085 0.02091 0.02120 0.02127 0.02136 0.02137 0.02176 0.02234 0.02537 0.03483 0.04178 0.04401 0.04530 0.05000 0.05390 0.05427 0.05480 0.05729 0.05737 0.06048 0.09039 0.09086 0.12695 0.12835 0.15507 0.15929 0.15971 0.15995 0.15998 0.15999 0.16000 0.16002 0.16003 0.16007 0.16040 0.16096 0.16125 0.16132 0.20601 0.21843 0.21974 0.22002 0.22039 0.22270 0.22286 0.22548 0.22981 0.23137 0.23858 0.24206 0.24454 0.24877 0.25001 0.25014 0.25536 0.26060 0.27040 0.27619 0.28986 0.29255 0.29674 0.31759 0.32109 0.32183 0.32466 0.32761 0.32838 0.32950 0.33055 0.33094 0.34206 0.34245 0.34398 0.34517 0.34664 0.34736 0.34896 0.35065 0.35147 0.35185 0.35751 0.37223 0.38530 0.40442 0.40801 0.41339 0.42292 0.42972 0.43861 0.43929 0.44709 0.45703 0.45998 0.46365 0.47478 0.48300 0.48675 0.49174 0.62507 0.68336 0.91806 RFO step: Lambda=-2.85415382D-07. 1 2 3 0.00125666 0.00000103 0.00000000 0.00000060 0.00000026 0.00000026 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 3.56962 3.57039 2.67231 1.87971 2.37779 2.66316 2.78639 2.78590 2.47066 2.65525 2.70328 2.71085 2.91173 2.08611 2.08669 2.91189 2.08678 2.08628 2.65332 2.06663 2.64595 2.06732 2.07917 2.07739 2.07904 2.07733 2.68297 2.68832 2.76825 2.07323 2.06927 2.09031 2.72555 2.69811 2.69537 2.80373 2.65313 2.06826 2.65267 2.06539 2.68129 2.07095 2.06853 1.87724 2.12250 2.11987 2.04080 2.19688 2.11623 2.11399 2.05296 1.93692 1.93697 1.90374 1.92051 1.90384 1.85994 1.93697 1.90457 1.93582 1.90346 1.92026 1.86090 2.10690 2.10842 2.06783 2.11168 2.10508 2.06642 1.90642 1.84850 1.85062 1.95966 1.96371 1.92788 1.90541 1.84835 1.85110 1.95950 1.96482 1.92755 2.05716 2.09612 2.12989 2.12108 2.07901 2.08299 2.11656 2.10404 2.06257 2.13360 2.12479 2.02467 2.19092 2.02616 2.06130 2.07998 2.13437 2.06846 2.12247 2.05009 2.11061 2.12322 2.05721 2.10274 2.09837 2.08704 2.09767 2.08015 2.09892 2.10405 2.08661 1.95592 2.24064 0.01460 -3.12139 3.09083 -0.04963 -0.05643 3.08629 1.47717 -0.66410 -2.70808 -1.65901 2.48292 0.43893 1.48443 -2.70073 -0.65574 -1.66257 0.43545 2.48044 3.10296 -0.05676 -1.12175 2.12750 3.13800 -0.01270 -0.00469 3.12780 3.13837 -0.00673 -0.00214 3.13595 -3.13875 1.09937 -1.08859 -0.98799 -3.03306 1.06217 1.04656 -0.99851 3.09672 -3.13390 1.10514 -1.08313 1.05060 -0.99355 3.10137 -0.98474 -3.02889 1.06603 0.00706 3.13340 -3.12563 0.00071 0.00679 -3.13867 -3.13137 0.00635 -0.00244 -3.12874 3.13232 0.00601 -0.00447 3.14090 -3.13909 0.00629 3.13276 0.00832 -0.01597 -3.14041 -3.03255 0.07895 -0.00058 3.11092 3.07575 -0.06194 0.03346 -3.10423 -0.03022 3.11568 3.14032 0.00303 -2.89539 0.25241 0.21630 -2.91908 -0.03615 3.12093 3.10141 -0.02470 0.02825 -3.12611 -3.11775 0.01108 0.00490 -3.12389 3.13091 0.00212 0.00008 0.00006 -0.00009 0.00002 -0.00009 -0.00003 0.00002 0.00002 -0.00001 -0.00011 0.00000 -0.00004 -0.00004 0.00000 0.00001 -0.00003 0.00001 0.00002 -0.00003 -0.00002 -0.00004 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00002 -0.00004 0.00002 -0.00003 -0.00011 -0.00006 0.00000 -0.00004 0.00000 -0.00002 -0.00001 -0.00001 0.00002 -0.00007 0.00007 0.00000 -0.00002 0.00007 -0.00007 0.00000 -0.00003 0.00001 0.00002 0.00000 0.00001 0.00000 0.00005 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00006 0.00001 0.00001 0.00001 0.00003 0.00000 -0.00007 0.00001 0.00001 0.00003 0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00006 0.00006 0.00000 0.00001 -0.00010 0.00009 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00005 0.00007 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 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0.00003 -0.00004 0.00001 -0.00020 -0.00004 -0.00008 0.00009 0.00008 0.00013 -0.00023 -0.00008 -0.00009 0.00017 0.00010 0.00009 -0.00003 0.00004 -0.00001 0.00001 -0.00002 0.00001 0.00003 0.00000 -0.00002 -0.00001 -0.00006 0.00007 0.00012 -0.00003 -0.00006 0.00002 0.00010 -0.00012 -0.00001 -0.00002 0.00003 0.00002 -0.00003 0.00000 0.00004 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 -0.00002 -0.00010 0.00012 -0.00017 -0.00030 -0.00003 -0.00085 0.00129 0.00047 -0.00027 -0.00016 -0.00026 -0.00153 -0.00143 -0.00152 -0.00029 -0.00033 -0.00057 0.00097 0.00093 0.00069 -0.00017 0.00043 0.00162 0.00124 -0.00052 -0.00041 0.00028 0.00039 0.00055 0.00050 -0.00024 -0.00029 0.00001 0.00014 -0.00017 -0.00004 0.00009 -0.00022 -0.00004 0.00009 -0.00022 0.00020 0.00034 0.00001 0.00022 0.00035 0.00002 0.00050 0.00063 0.00030 -0.00010 -0.00006 -0.00021 -0.00017 0.00004 0.00005 0.00008 0.00010 -0.00011 -0.00016 -0.00006 -0.00011 0.00014 0.00013 0.00009 0.00008 -0.00012 -0.00068 -0.00007 -0.00063 -0.00062 -0.00060 -0.00023 -0.00021 0.00038 0.00028 0.00002 -0.00009 0.00025 0.00020 0.00022 0.00018 -0.00091 -0.00105 -0.00088 -0.00103 0.00019 0.00013 0.00030 0.00024 -0.00004 -0.00003 0.00001 0.00002 -0.00018 -0.00019 -0.00012 -0.00014 0.00028 0.00021 -0.00016 0.00003 -0.00008 -0.00006 0.00007 0.00003 0.00004 -0.00021 -0.00001 -0.00007 -0.00012 0.00000 0.00005 -0.00009 0.00004 0.00006 -0.00008 -0.00007 -0.00010 -0.00003 -0.00002 -0.00003 -0.00004 -0.00003 -0.00007 -0.00003 -0.00010 -0.00002 0.00000 0.00004 0.00004 0.00007 -0.00007 -0.00038 -0.00015 -0.00002 -0.00012 0.00001 -0.00006 -0.00002 -0.00004 -0.00001 -0.00021 0.00025 -0.00004 -0.00013 0.00025 -0.00023 -0.00003 -0.00016 -0.00001 0.00017 -0.00004 0.00000 0.00004 0.00028 -0.00001 0.00000 -0.00015 0.00002 -0.00017 0.00001 0.00010 -0.00010 0.00001 -0.00004 0.00003 -0.00035 -0.00009 -0.00013 0.00007 0.00026 0.00020 -0.00039 -0.00013 -0.00013 0.00021 0.00020 0.00018 -0.00004 0.00006 -0.00002 0.00002 -0.00002 0.00001 0.00003 0.00000 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-0.00030 -0.00017 -0.00021 3.56991 3.57060 2.67215 1.87974 2.37772 2.66310 2.78646 2.78593 2.47070 2.65504 2.70327 2.71078 2.91162 2.08611 2.08674 2.91180 2.08682 2.08634 2.65325 2.06656 2.64585 2.06729 2.07916 2.07736 2.07901 2.07730 2.68290 2.68829 2.76814 2.07321 2.06927 2.09035 2.72559 2.69818 2.69530 2.80336 2.65298 2.06825 2.65255 2.06541 2.68123 2.07093 2.06849 1.87723 2.12230 2.12013 2.04075 2.19675 2.11649 2.11377 2.05293 1.93676 1.93696 1.90391 1.92047 1.90385 1.85998 1.93725 1.90456 1.93582 1.90331 1.92028 1.86072 2.10691 2.10852 2.06773 2.11169 2.10504 2.06645 1.90606 1.84840 1.85049 1.95973 1.96398 1.92807 1.90503 1.84822 1.85097 1.95971 1.96501 1.92773 2.05712 2.09618 2.12987 2.12110 2.07899 2.08300 2.11659 2.10404 2.06254 2.13357 2.12477 2.02473 2.19109 2.02608 2.06124 2.07998 2.13429 2.06852 2.12246 2.05006 2.11065 2.12323 2.05722 2.10273 2.09841 2.08701 2.09766 2.08016 2.09890 2.10406 2.08629 1.95606 2.24082 0.01406 -3.12199 3.09117 -0.05013 -0.05522 3.08667 1.47693 -0.66416 -2.70830 -1.66007 2.48203 0.43789 1.48455 -2.70063 -0.65585 -1.66163 0.43638 2.48115 3.10193 -0.05657 -1.12006 2.12878 3.13745 -0.01308 -0.00443 3.12823 3.13899 -0.00620 -0.00232 3.13568 -3.13865 1.09977 -1.08873 -0.98804 -3.03281 1.06188 1.04654 -0.99823 3.09647 -3.13365 1.10567 -1.08317 1.05078 -0.99309 3.10126 -0.98428 -3.02815 1.06620 0.00688 3.13340 -3.12598 0.00053 0.00680 -3.13870 -3.13127 0.00642 -0.00243 -3.12891 3.13235 0.00587 -0.00439 3.14102 -3.13904 0.00637 3.13279 0.00719 -0.01590 -3.14150 -3.03316 0.07770 -0.00077 3.11009 3.07612 -0.06158 0.03343 -3.10427 -0.03003 3.11573 3.14113 0.00370 -2.89676 0.25099 0.21430 -2.92114 -0.03590 3.12110 3.10167 -0.02452 0.02828 -3.12603 -3.11758 0.01129 0.00465 -3.12418 3.13075 0.00191 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000110 0.000027 0.004625 0.001257 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.883649e-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 3 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 14 15 16 17 18 18 19 19 20 20 21 21 22 22 23 12 13 24 42 24 7 8 9 17 18 10 11 12 25 26 13 27 28 15 29 16 30 31 32 33 34 15 16 17 35 36 37 19 20 21 24 22 38 23 39 23 40 41 1.889 1.8894 1.4141 0.9947 1.2583 1.4093 1.4745 1.4742 1.3074 1.4051 1.4305 1.4345 1.5408 1.1039 1.1042 1.5409 1.1043 1.104 1.4041 1.0936 1.4002 1.094 1.1003 1.0993 1.1002 1.0993 1.4198 1.4226 1.4649 1.0971 1.095 1.1061 1.4423 1.4278 1.4263 1.4837 1.404 1.0945 1.4037 1.093 1.4189 1.0959 1.0946 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 24 7 7 8 17 5 5 10 5 5 5 12 12 25 5 5 5 13 13 27 7 7 15 7 7 16 1 1 1 8 8 31 2 2 2 9 9 33 15 15 16 10 10 14 11 11 14 6 6 14 6 6 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 3 3 4 3 5 5 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 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 42 8 9 9 18 10 11 11 12 25 26 25 26 26 13 27 28 27 28 28 15 29 29 16 30 30 8 31 32 31 32 32 9 33 34 33 34 34 16 17 17 14 35 35 14 36 36 14 37 37 19 20 20 21 24 24 22 38 38 23 39 39 23 40 40 22 41 41 4 19 19 107.5578 121.6104 121.4598 116.929 125.872 121.2512 121.1229 117.6259 110.9772 110.98 109.0763 110.037 109.0822 106.5666 110.9801 109.1239 110.9143 109.06 110.0227 106.6214 120.7165 120.8037 118.4778 120.9904 120.6123 118.3969 109.2296 105.9112 106.0328 112.2805 112.5125 110.4592 109.1722 105.9026 106.0602 112.2711 112.5757 110.4405 117.8664 120.0988 122.0336 121.5287 119.1188 119.3468 121.2702 120.5528 118.1766 122.246 121.7414 116.005 125.5306 116.0906 118.1036 119.1741 122.2902 118.5139 121.6088 117.4616 120.9293 121.6516 117.8696 120.4784 120.2278 119.5786 120.1877 119.1836 120.2592 120.5531 119.5542 112.0658 128.3791 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 42 42 8 8 9 9 7 7 7 9 9 9 7 7 7 8 8 8 18 18 17 17 5 5 11 11 5 5 10 10 5 5 5 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 7 7 29 29 7 7 30 30 16 16 17 17 15 15 17 17 15 15 16 16 6 6 20 20 6 6 19 19 18 18 24 24 18 18 21 21 18 18 38 38 19 19 39 39 20 20 40 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 24 24 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 17 17 18 18 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 22 22 22 22 23 23 23 23 23 23 23 4 19 10 11 10 11 12 25 26 12 25 26 13 27 28 13 27 28 14 37 19 20 15 29 15 29 16 30 16 30 1 31 32 1 31 32 1 31 32 2 33 34 2 33 34 2 33 34 14 35 14 35 14 36 14 36 10 35 10 35 11 36 11 36 6 37 6 37 21 24 21 24 22 38 22 38 23 39 23 39 3 4 3 4 23 40 23 40 22 41 22 41 21 41 21 0.8364 -178.8427 177.0916 -2.8439 -3.2331 176.8315 84.6353 -38.05 -155.1617 -95.054 142.2607 25.1489 85.0519 -154.7402 -37.5711 -95.2583 24.9497 142.1188 177.7865 -3.2522 -64.2717 121.897 179.7939 -0.7279 -0.2685 179.2098 179.8152 -0.3856 -0.1225 179.6767 -179.837 62.9891 -62.3717 -56.6076 -173.7816 60.8576 59.9636 -57.2104 177.4288 -179.5593 63.3198 -62.0588 60.1948 -56.9262 177.6953 -56.4215 -173.5425 61.0789 0.4045 179.5306 -179.0856 0.0405 0.3891 -179.8328 -179.4144 0.3637 -0.1397 -179.2639 179.4685 0.3443 -0.2562 179.9606 -179.8563 0.3605 179.4937 0.4766 -0.9149 -179.932 -173.7523 4.5236 -0.0334 178.2425 176.2274 -3.5491 1.9169 -177.8596 -1.7314 178.515 179.9273 0.1737 -165.8938 14.4623 12.393 -167.2509 -2.0712 178.8162 177.6976 -1.415 1.6186 -179.1127 -178.6342 0.6346 0.281 -178.9855 179.3882 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 347.11079999999976 AuxInfo=1/0/N:23,22,21,20,15,16,10,11,12,13,8,9,17,14,7,19,18,24,1,2,6,5,3,4/E:(5,6)(7,8)(9,10)(11,12)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,24.1/rA:42ClClOO1NN2C3CCC3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s5;s7;s7;s1s8;s2s9;;s10s14;s11s14;s6s14;s6;s18;s18;s19;s20;s21s22;s3s4s19;s8;s8;s9;s9;s10;s11;s12;s12;s13;s13;s15;s16;s17;s20;s21;s22;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.087503 0.000000 12.143005 10.939903 0.000000 10.623328 9.099210 2.229890 0.000000 4.024349 4.051665 9.358605 7.509418 0.000000 8.748836 9.323853 4.224077 3.035871 6.474407 0.000000 4.888080 4.808117 8.030341 6.164524 1.410647 5.088422 0.000000 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0.000000 9.908755 11.711395 5.825643 5.159205 8.369134 2.567888 7.061039 8.896184 9.462119 6.903163 6.082125 8.833484 10.210839 4.577156 5.785662 4.792626 3.568891 2.162799 3.442858 1.094479 3.904154 2.179133 3.445486 4.718677 8.557019 9.979648 10.243760 9.212195 7.831042 6.500467 9.441122 7.854325 10.715488 9.683538 6.040790 4.190575 4.043528 0.000000 13.324727 13.302577 2.287442 3.910756 10.891806 4.684166 9.512200 11.638779 11.796537 8.962654 8.785425 12.163331 11.929544 6.733200 7.634608 7.430166 5.359090 3.453029 2.164818 3.902828 1.092959 3.431772 2.172874 2.666952 11.130784 12.554581 12.811649 11.602363 9.687139 9.400690 12.862391 11.426272 12.372702 11.045120 7.432995 7.035765 5.162837 4.996458 0.000000 12.342194 14.017138 6.058064 6.309412 10.824830 4.569085 9.486681 11.368623 11.889193 9.217575 8.520089 11.329732 12.554912 6.841149 7.987777 7.184799 5.597701 3.458018 3.940246 2.165901 3.430294 1.095902 2.185859 5.422823 10.977885 12.443916 12.707389 11.604018 10.092386 8.930437 11.945185 10.344119 13.067104 11.943435 8.049543 6.540732 5.772058 2.507621 4.343790 0.000000 13.876580 14.727077 4.718567 5.847860 11.912970 5.359454 10.521364 12.564549 12.909734 10.083358 9.645459 12.800437 13.307680 7.698528 8.747969 8.248067 6.288029 3.961593 3.460394 3.441016 2.171920 2.188706 1.094620 4.672887 12.093527 13.577487 13.843174 12.650804 10.886546 10.157250 13.469707 11.914104 13.795209 12.535598 8.630029 7.681752 6.218864 4.354738 2.509714 2.526375 0.000000 12.476012 11.350058 0.994698 2.339451 9.573668 4.941876 8.330128 10.384309 10.316039 7.717011 7.872743 11.275836 10.063027 6.023188 6.589583 6.769544 5.069159 4.494049 3.249224 5.697623 3.695711 5.949576 5.096350 1.959040 9.848530 11.111773 11.385605 10.257741 8.286806 8.557074 11.987042 10.789590 10.398498 9.069855 6.359669 6.677057 4.831029 6.627207 3.236485 7.022333 5.700462 0.000000 0.3027529 0.0665046 0.0573635 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= 265 266 266 266 266 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 88966 LenC2= 13431 LenP2D= 40881. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 5.24D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 264 264 264 265 265 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1874.99869319071 -1875.03998650269 -0.041293311982 -1875.23979294083 -0.199806438145 -1874.31370152419 0.926091416648 -1875.25033560026 -0.936634076075 -1875.35090418673 -0.100568586464 -1875.35228222662 -0.001378039893 -1875.35263255387 -0.000350327247 -1875.35277456499 -0.000142011123 -1875.35279483279 -0.000020267803 -1875.35281799395 -0.000023161163 -1875.35281782349 0.000000170470 -1875.35281831469 -0.000000491206 -1875.35281854783 -0.000000233143 -1875.35281856981 -0.000000021975 -1875.35281857261 -0.000000002805 -1875.35281857282 -0.000000000209 -1875.35281857296 -0.000000000136 -1875.35281857283 0.000000000128 -1875.35281857 19 1.869011985328e+03 -8.606609361542e+03 2.765076648898e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854693. IVT= 277930 IEndB= 277930 NGot= 939524096 MDV= 24246136 LenX= 24246136 LenY= 24160431 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.89466548e-01 1.70335674e-01 -2.24946716e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 17 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.016084910 -0.030488634 0.017602193 0.022607654 0.030458915 -0.005528669 -0.022649776 0.005306291 0.022985137 0.057606094 0.027066811 -0.024263473 0.007292258 0.004942486 0.013686803 -0.014319052 -0.005536869 -0.001658454 0.016078926 -0.000319719 -0.003899816 -0.006040876 0.005384233 -0.001616358 -0.003700571 -0.008294200 -0.013427465 0.004421323 0.003014363 -0.000794982 -0.001081272 -0.003839443 0.002198084 -0.011571889 0.017006601 -0.018504111 -0.021332658 -0.019471924 0.011649560 -0.014782733 0.004807656 -0.003092277 -0.003295332 0.005357151 -0.003684346 -0.003716578 -0.009681887 0.005735606 0.015868826 0.004840693 -0.003728926 0.019607764 -0.006008759 -0.004157172 -0.002054630 0.003232359 0.000004486 0.006552693 -0.002757728 0.000254838 -0.004938126 0.009511617 0.006063876 -0.008695094 -0.007765198 -0.005322956 -0.010797023 -0.003852964 -0.000616143 -0.037537939 -0.014912170 0.016541785 0.004786310 0.001883761 -0.005510937 -0.003598519 -0.000780742 -0.005234138 -0.005593141 0.002071880 0.003287919 0.004320229 -0.002536375 0.007599793 0.001092824 0.003036378 -0.000929499 0.000734461 -0.003690763 0.000454868 -0.001450011 0.001399835 0.003416657 0.002085281 0.002842683 0.003209083 0.000232157 -0.000840253 -0.003091877 0.003452469 -0.002496582 -0.002655302 -0.001971293 0.001891407 -0.000983660 -0.001590625 0.001458752 -0.000957368 -0.001901598 -0.005705408 0.000584167 0.002798174 -0.001022442 0.000516505 0.000783723 -0.000062752 -0.000182718 -0.000978693 -0.002682999 -0.001407598 -0.004704115 -0.000058486 0.000368880 0.001895466 -0.002707574 -0.004911994 0.057606094 0.011132201 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1875.37198992532 -1875.37211326581 -0.000123340496 -1875.37211267373 0.000000592081 -1875.37205344206 0.000059231666 -1875.37204615334 0.000007288721 -1875.37205444968 -0.000008296338 -1875.37205446568 -0.000000015993 -1875.37205456987 -0.000000104198 -1875.37205457196 -0.000000002088 -1875.37205457242 -0.000000000457 -1875.37205457247 -0.000000000052 -1875.37205457250 -0.000000000034 -1875.37205457 12 1.868065180300e+03 -8.544871371472e+03 2.734713211620e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854693. IVT= 277930 IEndB= 277930 NGot= 939524096 MDV= 24246136 LenX= 24246136 LenY= 24160431 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.700039 -100.699885 -18.801478 -18.757997 -14.054274 -13.999679 -10.032839 -9.971402 -9.971397 -9.970970 -9.966989 -9.966806 -9.955051 -9.951746 -9.927732 -9.919974 -9.916679 -9.916642 -9.915640 -9.914766 -9.914431 -9.912321 -9.907435 -9.907010 -9.178637 -9.178483 -7.004375 -7.004229 -6.990832 -6.990676 -6.990563 -6.990403 -1.007384 -0.925193 -0.899929 -0.859256 -0.791705 -0.788844 -0.780022 -0.772762 -0.714678 -0.709813 -0.700275 -0.686376 -0.681460 -0.650844 -0.611961 -0.597508 -0.594227 -0.565964 -0.563128 -0.550269 -0.533465 -0.508541 -0.499686 -0.480725 -0.468879 -0.451739 -0.445478 -0.441553 -0.438045 -0.423073 -0.417639 -0.413190 -0.403277 -0.400199 -0.396053 -0.389117 -0.388990 -0.384414 -0.381326 -0.372956 -0.363996 -0.359501 -0.352599 -0.346571 -0.343531 -0.342276 -0.330173 -0.320398 -0.317203 -0.308574 -0.306596 -0.273620 -0.268669 -0.268227 -0.265032 -0.264632 -0.262598 -0.248489 -0.239401 -0.234633 -0.222366 -0.193080 -0.184870 -0.089667 -0.076125 -0.051550 -0.044879 -0.036418 -0.030280 0.004343 0.008188 0.046452 0.055954 0.059066 0.075991 0.082928 0.094537 0.098425 0.101966 0.103307 0.107198 0.108110 0.110382 0.123991 0.133759 0.136815 0.139076 0.144672 0.147583 0.151592 0.156021 0.165202 0.168030 0.171689 0.177883 0.184771 0.187812 0.196442 0.206739 0.209027 0.218238 0.219148 0.222550 0.234473 0.241891 0.253310 0.255758 0.261003 0.264821 0.271453 0.278118 0.282510 0.288314 0.292905 0.296057 0.301505 0.312519 0.315374 0.318745 0.333134 0.335125 0.340021 0.347671 0.351396 0.356773 0.358448 0.364936 0.368421 0.370967 0.372319 0.375366 0.384151 0.390603 0.395615 0.398581 0.405095 0.406416 0.412973 0.415013 0.420465 0.425909 0.427665 0.434344 0.440328 0.441886 0.453885 0.458640 0.468012 0.485186 0.489765 0.497613 0.509770 0.512837 0.527649 0.535593 0.542839 0.582622 0.584005 0.592177 0.608600 0.612352 0.612885 0.621268 0.623746 0.631497 0.634574 0.651395 0.657890 0.668856 0.673510 0.688861 0.698356 0.701460 0.704199 0.709709 0.715192 0.727694 0.753830 0.762048 0.779604 0.800370 0.814230 0.828836 0.834126 0.858461 0.860562 0.869080 0.882114 0.902613 0.910841 0.920577 0.923598 0.939585 0.944030 0.953031 0.970485 0.976870 0.990579 0.998759 1.002221 1.024233 1.033964 1.042749 1.062820 1.075139 1.081012 1.094640 1.105099 1.119244 1.127780 1.140327 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5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 0.74383 1.22404 0.97401 1.01228 1.08243 0.92807 1.79938 1.79125 1.79672 0.22800 0.22862 0.22818 0.87593 0.77242 0.84218 0.90545 0.76140 0.85776 0.74383 1.22404 0.97400 1.01229 1.08232 0.92813 1.79485 1.79332 1.79918 0.22835 0.22846 0.22801 0.81836 0.79877 0.87329 0.81655 0.80145 0.90790 1.13237 0.85938 0.95258 0.89427 1.18196 1.11332 1.14709 0.41946 0.35076 0.39477 1.13253 0.85916 0.97327 0.86547 1.06264 1.15639 1.15807 0.23755 0.39697 0.41920 1.15911 0.83117 0.80650 0.73363 0.94300 1.00184 1.14179 0.03989 0.19094 0.31901 1.15956 0.83053 0.86446 0.75278 0.95145 1.08163 0.93807 -0.03763 0.24168 0.30194 1.17443 0.81408 0.76801 0.31820 0.82649 0.91297 0.82178 -0.09075 -0.10240 0.10601 1.17432 0.81424 0.73475 0.63457 0.93686 0.81563 0.88710 0.20270 0.04830 0.14349 1.17432 0.81424 0.73477 0.63467 0.89194 0.83798 0.90967 0.17347 0.06484 0.15499 1.17429 0.81408 0.74352 0.54507 0.92592 0.88632 0.83049 0.07912 0.14591 0.22561 1.17430 0.81406 0.74501 0.54145 0.91991 0.88947 0.82988 0.03068 0.15799 0.24698 1.17448 0.81408 0.73619 0.77149 0.93156 0.77551 0.87259 0.26441 0.09651 0.14778 1.17448 0.81408 0.73624 0.77137 0.87125 0.80540 0.90282 0.22239 0.11782 0.16836 1.17431 0.81399 0.75437 0.41748 0.90425 0.89001 0.83099 -0.13208 -0.21574 0.08081 1.17440 0.81396 0.75238 0.58250 0.92537 0.89295 0.78584 0.10206 0.15483 0.22211 1.17440 0.81392 0.75285 0.59297 0.93230 0.89542 0.77618 0.11346 0.16533 0.19804 1.17449 0.81393 0.77691 0.53063 0.91827 0.86844 0.76815 0.04690 0.23321 0.22746 1.17442 0.81389 0.76679 0.40145 0.85417 0.88958 0.81985 -0.05544 0.02787 0.13697 1.17429 0.81396 0.74681 0.46247 0.91467 0.85498 0.85280 -0.15296 0.06085 0.15257 1.17438 0.81406 0.75315 0.54222 0.92600 0.87244 0.81891 0.06682 0.17695 0.22451 1.17441 0.81399 0.75652 0.56121 0.91521 0.87977 0.80641 0.08139 0.14237 0.17195 1.17444 0.81413 0.75963 0.52056 0.92138 0.87328 0.80064 -0.00442 0.15125 0.19714 1.17438 0.81417 0.75136 0.53479 0.93813 0.86283 0.81572 0.14323 0.05651 0.15857 1.17465 0.81380 0.80375 0.26080 0.82133 0.83498 0.77817 0.10098 0.15909 0.14666 0.51221 0.23382 0.51341 0.23663 0.51344 0.23647 0.51231 0.23574 0.51772 0.24857 0.51759 0.24864 0.51056 0.22075 0.51077 0.19519 0.51051 0.22011 0.51068 0.19458 0.51478 0.25312 0.51097 0.21510 0.51469 0.24612 0.51304 0.23513 0.51184 0.21221 0.51557 0.25334 0.51535 0.25208 0.47342 0.14681 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 Cl Cl O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.051947 -0.053104 -0.445953 -0.261244 -0.166855 -0.084466 0.451198 -0.391947 -0.390887 -0.370316 -0.349738 -0.584603 -0.584212 0.481612 -0.406415 -0.414853 -0.358412 0.170453 0.119572 -0.369423 -0.303243 -0.208027 -0.249706 0.105788 0.253962 0.249956 0.250091 0.251942 0.233713 0.233771 0.268689 0.294042 0.269381 0.294746 0.232097 0.273931 0.239191 0.251830 0.275951 0.231090 0.232572 0.379773 0.00000 2.27161002e-01 1.07817220e-01 -4.48997580e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5774 0.2740 -1.1412 1.3080 -150.2170 -161.9895 -151.5136 -1.0147 2.0228 6.1731 4.3564 -7.4162 3.0598 -1.0147 2.0228 6.1731 -470.3036 11.1307 28.9756 -226.1982 -26.7692 -15.6020 -98.3585 8.3784 2.0179 -10.3822 -18992.0479 -3696.6581 -727.9572 22.4617 12.4333 36.9152 95.4881 -124.2259 35.6833 -4271.0411 -3237.4848 -638.1740 293.1098 -89.3981 -9.0337 0 -1875.3720546 4.946E-9 3.886E-5 3.238878,-5.5137369,2.2748589,-0.754434,1.5039231,4.5895359 C01 [X(C18H18Cl2N2O2)] 0.227161 0.1078172 -0.4489976 @ 0.000033105 -0.000045517 0.000057197 0.000037451 0.000029832 -0.000039783 0.000103995 -0.000015168 -0.000053458 -0.000087431 -0.000020753 0.000006219 -0.000049137 -0.000031109 -0.000092692 -0.000094133 0.000033821 -0.000003399 0.000002853 0.000027637 0.000065316 0.000035154 -0.000053048 0.000030114 0.000011182 0.000055791 0.000074984 -0.000023460 -0.000004262 -0.000018794 -0.000005922 0.000001022 -0.000010536 -0.000095726 0.000130736 -0.000096648 -0.000073624 -0.000097581 0.000061297 -0.000009657 0.000027964 0.000010956 0.000013096 -0.000016636 0.000017756 0.000037658 0.000014149 -0.000001485 0.000028231 -0.000058874 -0.000052977 0.000112093 0.000007330 0.000048631 -0.000015436 0.000075973 0.000043874 -0.000065662 -0.000033008 -0.000027337 0.000013729 -0.000038875 -0.000035192 0.000047477 0.000027157 0.000023393 0.000013330 0.000007815 0.000012242 -0.000022424 -0.000073890 -0.000038643 -0.000003763 -0.000004208 -0.000002666 0.000012654 -0.000000753 0.000011564 0.000008949 0.000003891 -0.000008002 0.000009010 0.000004930 -0.000025925 -0.000024757 -0.000014433 -0.000004456 0.000008064 0.000006008 -0.000003979 0.000011588 -0.000009162 0.000013960 0.000009385 -0.000017611 0.000011488 0.000012584 0.000021915 -0.000012145 0.000015536 0.000015877 -0.000004437 0.000004913 -0.000002100 0.000001283 0.000000848 -0.000002157 -0.000002890 -0.000017957 0.000036175 0.000030971 -0.000003569 0.000004879 -0.000005419 -0.000002751 -0.000002526 -0.000001316 0.000003443 -0.000000435 0.000006768 0.000012560 0.000001272 -0.000005956 -0.000003480 0.000007934 0.000020122 347.11079999999976 AuxInfo=1/0/N:23,22,21,20,15,16,10,11,12,13,8,9,17,14,7,19,18,24,1,2,6,5,3,4/E:(5,6)(7,8)(9,10)(11,12)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,24.1/rA:42ClClOO1NN2C3CCC3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s5;s7;s7;s1s8;s2s9;;s10s14;s11s14;s6s14;s6;s18;s18;s19;s20;s21s22;s3s4s19;s8;s8;s9;s9;s10;s11;s12;s12;s13;s13;s15;s16;s17;s20;s21;s22;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000265452 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C18H18Cl2N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 347.11079999999976 0 1 AuxInfo=1/0/N:23,22,21,20,15,16,10,11,12,13,8,9,17,14,7,19,18,24,1,2,6,5,3,4/E:(5,6)(7,8)(9,10)(11,12)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,24.1/rA:42ClClOO1NN2C3CCC3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s5;s7;s7;s1s8;s2s9;;s10s14;s11s14;s6s14;s6;s18;s18;s19;s20;s21s22;s3s4s19;s8;s8;s9;s9;s10;s11;s12;s12;s13;s13;s15;s16;s17;s20;s21;s22;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5044.inp" -scrdir="/scratch/" chk=000265452-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 000265452 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 35 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000137 0.000040 0.019891 0.007140 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.003964e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2066.7209033796 292 672 292 95 95 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 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 347.11079999999976 AuxInfo=1/0/N:23,22,21,20,15,16,10,11,12,13,8,9,17,14,7,19,18,24,1,2,6,5,3,4/E:(5,6)(7,8)(9,10)(11,12)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,24.1/rA:42ClClOO1NN2C3CCC3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s5;s7;s7;s1s8;s2s9;;s10s14;s11s14;s6s14;s6;s18;s18;s19;s20;s21s22;s3s4s19;s8;s8;s9;s9;s10;s11;s12;s12;s13;s13;s15;s16;s17;s20;s21;s22;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.345083 0.000000 12.411055 11.723622 0.000000 10.422396 9.493670 2.310481 0.000000 4.150695 4.150209 9.667806 7.423905 0.000000 8.818869 9.626120 4.417171 2.974415 6.555485 0.000000 4.967372 4.964820 8.364361 6.117945 1.409283 5.170625 0.000000 2.803486 4.999442 10.450765 8.303172 1.474492 7.241322 2.517640 0.000000 4.996145 2.802913 10.488381 8.197267 1.474236 7.603105 2.515565 2.513249 0.000000 6.338262 4.810376 7.787394 5.482183 2.474715 4.890296 1.430514 3.832907 2.921868 0.000000 4.814388 6.340597 7.792544 5.690285 2.476654 4.317910 1.434522 2.924376 3.834144 2.450986 0.000000 1.888964 5.990830 11.224269 9.106925 2.484946 7.574716 3.291104 1.540824 3.374464 4.576095 3.435672 0.000000 5.990750 1.889371 10.378259 8.135727 2.484846 8.092496 3.292774 3.376540 1.540904 3.437548 4.581755 4.592703 0.000000 7.222264 7.224510 5.857604 3.696527 4.286563 2.428785 2.877283 5.211184 5.211734 2.464148 2.460111 5.713507 5.721362 0.000000 7.313884 6.053141 6.577198 4.297828 3.755642 3.702765 2.463677 4.980929 4.325588 1.404077 2.813618 5.614365 4.746547 1.419765 0.000000 6.050666 7.317841 6.583880 4.559440 3.756218 2.918820 2.467135 4.324255 4.982270 2.819588 1.400174 4.738641 5.622268 1.422597 2.434671 0.000000 8.527297 8.507231 4.740576 2.804566 5.751279 1.307414 4.342004 6.646773 6.637927 3.796865 3.809281 7.087067 7.079501 1.464893 2.499531 2.525949 0.000000 10.154593 10.894405 3.749931 3.056786 7.951936 1.405099 6.560565 8.642183 8.966693 6.189064 5.718702 8.953985 9.409411 3.759325 4.915302 4.318692 2.415898 0.000000 11.229204 11.416567 2.403624 2.470356 8.794994 2.531791 7.405679 9.541052 9.738745 6.915137 6.660241 10.021606 9.982604 4.605974 5.602582 5.290975 3.236800 1.442301 0.000000 10.571666 11.910764 4.846460 4.470811 8.758106 2.403633 7.397424 9.358773 9.817841 7.119874 6.464414 9.456237 10.422600 4.706154 5.893861 5.096105 3.469508 1.427779 2.461487 0.000000 12.505324 12.818147 2.710570 3.692276 10.200572 3.796934 8.808474 10.920946 11.150569 8.312847 8.024906 11.346713 11.404681 5.990200 6.980434 6.641357 4.587637 2.473917 1.426329 2.810202 0.000000 11.918603 13.232692 4.996246 5.227809 10.153692 3.710860 8.786374 10.752646 11.199434 8.462128 7.855421 10.844739 11.768796 6.052378 7.193548 6.480864 4.739425 2.472035 2.844379 1.403976 2.434348 0.000000 12.833463 13.660998 4.107486 4.919440 10.818441 4.265445 9.426890 11.477971 11.819041 9.001567 8.557153 11.729664 12.226721 6.607465 7.676039 7.158705 5.204784 2.866974 2.471069 2.447475 1.403733 1.418877 0.000000 11.205667 10.712655 1.414124 1.258274 8.454393 3.054916 7.111212 9.263913 9.304209 6.537278 6.525398 9.959778 9.327244 4.496463 5.284720 5.271895 3.331013 2.562775 1.483671 3.843230 2.501225 4.326944 3.806180 0.000000 2.945896 5.721305 9.912934 7.868291 2.135031 6.854696 2.712622 1.103923 3.372117 4.095741 2.657441 2.181368 3.955127 5.037907 5.051832 3.981597 6.403868 8.228821 9.078330 8.970897 10.438865 10.339582 11.018733 8.782493 0.000000 2.962636 4.577875 11.250725 9.099218 2.111330 8.249337 3.380613 1.104229 2.568778 4.554439 3.954202 2.169316 3.140242 6.162757 5.802291 5.344766 7.609456 9.647851 10.484902 10.414426 11.878553 11.805476 12.489633 10.113567 1.770057 0.000000 4.572482 2.963603 11.542893 9.257830 2.111748 8.514356 3.378601 2.568762 1.104277 3.950883 4.555195 3.138210 2.169135 6.161491 5.344523 5.801682 7.602003 9.893997 10.728683 10.673199 12.134598 12.066681 12.751184 10.344995 3.591052 2.315556 0.000000 5.716162 2.943056 10.395244 8.084909 2.134057 7.443057 2.706181 3.371008 1.104010 2.650874 4.092949 3.951259 2.181321 5.033772 3.979125 5.049610 6.385527 8.762419 9.552884 9.574244 10.940393 10.935962 11.571462 9.173941 4.231317 3.590657 1.770797 0.000000 6.802456 3.970358 8.435494 6.131064 2.734623 5.829270 2.201055 4.204119 2.584297 1.093613 3.455166 4.996160 2.923871 3.439912 2.152150 3.912742 4.651215 7.066614 7.708619 8.019065 9.090489 9.329406 9.820015 7.240509 4.652608 4.721009 3.625728 2.070103 0.000000 3.975960 6.801303 8.455241 6.471518 2.732909 4.959781 2.202938 2.582663 4.202052 3.453697 1.093978 2.923450 4.996097 3.437211 3.907236 2.148073 4.672758 6.323115 7.303566 6.957985 8.622404 8.329397 9.086740 7.231130 2.069851 3.624014 4.719129 4.648685 4.380610 0.000000 2.432751 5.688701 11.943731 9.765968 2.799683 8.240815 3.757741 2.206853 3.229020 4.846438 4.189900 1.100252 4.582514 6.265944 5.974913 5.461003 7.649432 9.616777 10.705024 10.093793 12.033975 11.484883 12.397934 10.650200 3.109554 2.520402 2.726016 3.656426 5.066681 3.866836 0.000000 2.433864 6.651676 10.651437 8.588193 2.797882 6.784859 3.127500 2.209005 3.891053 4.374788 2.942468 1.099306 5.179485 5.105939 5.197580 4.077810 6.392376 8.133285 9.278512 8.532578 10.561374 9.909108 10.856154 9.349702 2.560575 3.103673 3.871981 4.266412 4.968339 2.420820 1.806813 0.000000 5.691452 2.432948 10.745765 8.565215 2.802052 8.565272 3.765032 3.234018 2.206755 4.196136 4.858274 4.585156 1.100183 6.280073 5.473501 5.988709 7.652855 9.894752 10.444308 10.923396 11.868616 12.271955 12.713955 9.749115 3.664256 2.729703 2.518222 3.109260 3.869664 5.071520 4.689901 5.305153 0.000000 6.650848 2.434603 9.424972 7.203538 2.796352 7.439303 3.129150 3.890833 2.209833 2.947719 4.379718 5.178197 1.099276 5.116955 4.089905 5.207255 6.383394 8.700463 9.163520 9.795981 10.576869 11.104719 11.467660 8.421169 4.267649 3.871314 3.104135 2.562778 2.423058 4.966303 5.301361 5.594209 1.806527 0.000000 8.342682 6.281028 6.382079 4.162400 4.634134 4.014752 3.451100 5.950571 4.952122 2.162007 3.910678 6.595454 5.229199 2.178564 1.097104 3.431948 2.710002 5.017333 5.537103 6.030344 6.852666 7.228792 7.597363 5.148698 6.080631 6.703579 5.988347 4.442838 2.459409 5.004313 6.860727 6.203514 6.052882 4.470336 0.000000 6.302816 8.350294 6.380824 4.618741 4.645809 2.595248 3.462095 4.967378 5.960071 3.914496 2.172164 5.242422 6.607661 2.166552 3.421559 1.095012 2.730707 3.895052 4.940794 4.529729 6.203075 5.883398 6.614809 5.109489 4.462064 6.004100 6.714147 6.084505 5.007475 2.477159 6.060632 4.480079 6.880885 6.212916 4.329729 0.000000 9.387320 8.595511 4.544589 2.656053 6.303300 2.110575 4.917755 7.353403 6.994486 4.074432 4.648206 7.841668 7.344138 2.188694 2.672180 3.486356 1.106145 2.720539 3.226294 3.787256 4.491104 4.885851 5.186299 3.197479 7.205318 8.265246 7.999782 6.611440 4.729131 5.598773 8.306810 7.195245 8.015111 6.567692 2.411996 3.820055 0.000000 9.908756 11.711396 5.825642 5.159205 8.369134 2.567888 7.061039 8.896184 9.462119 6.903163 6.082125 8.833484 10.210839 4.577156 5.785662 4.792626 3.568891 2.162799 3.442858 1.094478 3.904154 2.179133 3.445486 4.718677 8.557019 9.979648 10.243760 9.212195 7.831042 6.500467 9.441123 7.854325 10.715487 9.683537 6.040790 4.190575 4.043528 0.000000 13.324727 13.302578 2.287442 3.910756 10.891806 4.684166 9.512200 11.638779 11.796538 8.962654 8.785425 12.163331 11.929545 6.733199 7.634609 7.430166 5.359090 3.453029 2.164819 3.902828 1.092959 3.431772 2.172874 2.666952 11.130784 12.554581 12.811649 11.602363 9.687140 9.400691 12.862391 11.426272 12.372701 11.045120 7.432995 7.035764 5.162837 4.996457 0.000000 12.342194 14.017138 6.058064 6.309412 10.824830 4.569085 9.486681 11.368623 11.889194 9.217575 8.520089 11.329731 12.554912 6.841149 7.987777 7.184800 5.597701 3.458018 3.940247 2.165901 3.430294 1.095902 2.185859 5.422823 10.977885 12.443917 12.707389 11.604018 10.092387 8.930437 11.945185 10.344118 13.067103 11.943435 8.049543 6.540732 5.772059 2.507621 4.343790 0.000000 13.876580 14.727076 4.718567 5.847860 11.912970 5.359453 10.521364 12.564549 12.909734 10.083357 9.645459 12.800436 13.307680 7.698528 8.747969 8.248067 6.288028 3.961593 3.460395 3.441015 2.171920 2.188706 1.094620 4.672887 12.093526 13.577487 13.843174 12.650804 10.886546 10.157250 13.469707 11.914103 13.795208 12.535598 8.630029 7.681751 6.218863 4.354738 2.509714 2.526375 0.000000 12.476012 11.350058 0.994698 2.339452 9.573668 4.941876 8.330129 10.384310 10.316039 7.717011 7.872743 11.275836 10.063027 6.023188 6.589583 6.769545 5.069159 4.494048 3.249223 5.697623 3.695711 5.949576 5.096349 1.959040 9.848530 11.111774 11.385605 10.257741 8.286806 8.557075 11.987042 10.789590 10.398498 9.069855 6.359669 6.677057 4.831028 6.627206 3.236484 7.022332 5.700462 0.000000 C18H18Cl2N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 347.11079999999976 AuxInfo=1/0/N:23,22,21,20,15,16,10,11,12,13,8,9,17,14,7,19,18,24,1,2,6,5,3,4/E:(5,6)(7,8)(9,10)(11,12)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,24.1/rA:42ClClOO1NN2C3CCC3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s5;s7;s7;s1s8;s2s9;;s10s14;s11s14;s6s14;s6;s18;s18;s19;s20;s21s22;s3s4s19;s8;s8;s9;s9;s10;s11;s12;s12;s13;s13;s15;s16;s17;s20;s21;s22;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3027529 0.0665045 0.0573635 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= 88966 LenC2= 13431 LenP2D= 40881. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 5.24D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 264 264 264 264 265 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1875.01954801344 -1875.01219079460 0.007357218842 -1875.22266681715 -0.210476022552 -1874.45861089808 0.764055919072 -1875.30166233338 -0.843051435299 -1875.36829269735 -0.066630363965 -1875.37155360491 -0.003260907567 -1875.37188792706 -0.000334322149 -1875.37207590301 -0.000187975945 -1875.37209293416 -0.000017031155 -1875.37205910406 0.000033830105 -1875.37205783702 0.000001267035 -1875.37205967965 -0.000001842623 -1875.37205965776 0.000000021884 -1875.37205973745 -0.000000079688 -1875.37205974115 -0.000000003697 -1875.37205974142 -0.000000000269 -1875.37205974152 -0.000000000103 -1875.37205974 18 1.868065114530e+03 -8.544871170352e+03 2.734713092701e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=927855173. IVT= 278410 IEndB= 278410 NGot= 939524096 MDV= 24245656 LenX= 24245656 LenY= 24159951 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523380 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=927589417. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.87D-14 1.00D-09 XBig12= 1.31D+03 2.54D+01. AX will form 126 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 126 vectors produced by pass 1 Test12= 1.87D-14 1.00D-09 XBig12= 3.36D+02 3.54D+00. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 126 vectors produced by pass 2 Test12= 1.87D-14 1.00D-09 XBig12= 1.19D+00 6.62D-02. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 126 vectors produced by pass 3 Test12= 1.87D-14 1.00D-09 XBig12= 9.47D-04 2.20D-03. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 97 vectors produced by pass 4 Test12= 1.87D-14 1.00D-09 XBig12= 1.81D-07 4.49D-05. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 12 vectors produced by pass 5 Test12= 1.87D-14 1.00D-09 XBig12= 1.95D-11 3.00D-07. 3 vectors produced by pass 6 Test12= 1.87D-14 1.00D-09 XBig12= 2.91D-15 4.34D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 616 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 286.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 475.573 21.869 235.088 -8.879 -4.883 149.441 802.730 57.651 441.376 -13.642 -0.485 266.074 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4231.200S Mon Mar 5 05:34:23 2018 -100.70004 -100.69988 -18.80148 -18.75800 -14.05428 -13.99968 -10.03284 -9.97140 -9.97140 -9.97097 -9.96699 -9.96681 -9.95505 -9.95175 -9.92773 -9.91998 -9.91668 -9.91664 -9.91564 -9.91477 -9.91443 -9.91232 -9.90744 -9.90701 -9.17864 -9.17848 -7.00438 -7.00423 -6.99084 -6.99067 -6.99057 -6.99040 -1.00738 -0.92519 -0.89993 -0.85926 -0.79171 -0.78884 -0.78002 -0.77276 -0.71468 -0.70981 -0.70027 -0.68638 -0.68146 -0.65084 -0.61196 -0.59751 -0.59423 -0.56596 -0.56313 -0.55027 -0.53347 -0.50854 -0.49969 -0.48073 -0.46888 -0.45174 -0.44548 -0.44155 -0.43805 -0.42307 -0.41764 -0.41319 -0.40328 -0.40020 -0.39605 -0.38912 -0.38899 -0.38441 -0.38133 -0.37296 -0.36400 -0.35950 -0.35260 -0.34657 -0.34353 -0.34228 -0.33017 -0.32040 -0.31720 -0.30857 -0.30660 -0.27362 -0.26867 -0.26823 -0.26503 -0.26463 -0.26260 -0.24849 -0.23940 -0.23463 -0.22237 -0.19308 -0.18487 -0.08967 -0.07612 -0.05155 -0.04488 -0.03642 -0.03028 0.00434 0.00819 0.04645 0.05595 0.05907 0.07599 0.08293 0.09454 0.09842 0.10197 0.10331 0.10720 0.10811 0.11038 0.12399 0.13376 0.13681 0.13908 0.14467 0.14758 0.15159 0.15602 0.16520 0.16803 0.17169 0.17788 0.18477 0.18781 0.19644 0.20674 0.20903 0.21824 0.21915 0.22255 0.23447 0.24189 0.25330 0.25575 0.26100 0.26482 0.27145 0.27811 0.28251 0.28832 0.29290 0.29605 0.30150 0.31252 0.31537 0.31874 0.33314 0.33512 0.34002 0.34767 0.35139 0.35677 0.35845 0.36494 0.36842 0.37097 0.37232 0.37536 0.38415 0.39059 0.39560 0.39858 0.40509 0.40641 0.41297 0.41501 0.42046 0.42590 0.42766 0.43434 0.44033 0.44188 0.45388 0.45864 0.46801 0.48518 0.48976 0.49761 0.50977 0.51283 0.52765 0.53559 0.54284 0.58262 0.58401 0.59218 0.60860 0.61235 0.61289 0.62127 0.62375 0.63150 0.63458 0.65140 0.65789 0.66886 0.67351 0.68886 0.69836 0.70146 0.70420 0.70971 0.71519 0.72770 0.75383 0.76205 0.77961 0.80037 0.81423 0.82883 0.83413 0.85846 0.86056 0.86908 0.88211 0.90261 0.91084 0.92058 0.92360 0.93958 0.94403 0.95302 0.97048 0.97687 0.99058 0.99876 1.00222 1.02423 1.03397 1.04275 1.06282 1.07514 1.08101 1.09464 1.10510 1.11924 1.12778 1.14032 1.15291 1.16172 1.16619 1.21471 1.22619 1.24166 1.29713 1.30843 1.32864 1.39799 1.44643 1.46771 1.47778 1.52687 1.53287 1.59966 1.73946 5.89234 5.89368 5.89482 5.89791 5.91220 5.91301 8.64773 8.66298 22.26223 22.32984 22.46500 22.47566 22.49113 22.53008 22.56407 22.56516 22.57298 22.57785 22.59433 22.60301 22.66347 22.67086 22.67760 22.74327 22.76916 22.78167 31.52784 31.56441 41.46572 41.55801 217.52132 217.53868 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 Cl Cl O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.051948 -0.053099 -0.445957 -0.261245 -0.166878 -0.084468 0.451231 -0.391909 -0.390915 -0.370329 -0.349727 -0.584609 -0.584215 0.481583 -0.406410 -0.414835 -0.358409 0.170427 0.119598 -0.369425 -0.303256 -0.208024 -0.249706 0.105795 0.253948 0.249949 0.250098 0.251946 0.233717 0.233772 0.268687 0.294042 0.269383 0.294745 0.232099 0.273929 0.239188 0.251831 0.275959 0.231088 0.232573 0.379774 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 Cl Cl O O N N C C C C C C C C C C C C C C C C C C -0.051948 -0.053099 -0.066183 -0.261245 -0.166878 -0.084468 0.451231 0.111988 0.111130 -0.136612 -0.115955 -0.021879 -0.020086 0.481583 -0.174311 -0.140906 -0.119222 0.170427 0.119598 -0.117594 -0.027297 0.023064 -0.017133 0.105795 0.00000 -2.22877461e-01 -1.08086852e-01 -4.51114440e-01 4.75573491e+02 2.18690936e+01 2.35088186e+02 -8.87944958e+00 -4.88296610e+00 1.49440868e+02 -4.9888 -0.0018 -0.0013 0.0019 1.3476 3.2885 14.6696 20.5274 24.8455 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.6138 20.3506 24.8311 29.4817 36.3735 47.8629 59.9377 62.0895 88.3349 105.6111 117.1564 130.4731 146.9986 193.7632 198.8850 210.7980 221.8920 241.8609 244.3720 268.2343 325.1375 331.8465 370.5446 394.6423 397.9522 418.1403 428.4428 443.2016 507.4526 525.1281 534.0164 543.1578 550.0007 582.7663 600.8359 613.9530 634.1621 669.7352 685.7532 700.0091 713.3266 736.3752 737.7562 764.6275 779.9738 783.8806 789.3717 811.1704 829.0405 833.8566 845.4512 879.4890 942.4239 952.4406 969.5258 978.9115 985.4805 989.4227 992.4268 998.0273 999.7841 1034.8643 1035.4234 1039.2433 1042.3732 1109.4156 1118.2622 1134.6081 1150.9756 1174.1883 1174.4096 1186.5115 1204.1389 1219.2708 1256.2819 1259.1289 1260.5754 1265.8922 1278.6018 1292.5114 1303.7310 1319.8436 1352.5983 1354.4936 1361.1694 1373.3304 1391.1786 1396.5810 1432.8336 1442.8820 1459.7866 1460.6026 1468.7621 1486.1420 1505.9762 1523.2810 1554.0414 1563.4896 1599.0864 1621.5207 1628.9213 1653.5163 3002.1962 3017.8804 3023.1215 3062.6207 3062.9596 3073.7165 3079.2470 3124.2881 3132.1370 3144.6287 3146.8546 3147.5913 3152.4923 3161.0710 3165.2908 3166.5752 3182.3079 3529.4574 8.0589 8.0948 9.9945 14.8478 12.4147 7.8438 4.9700 4.2398 3.6752 4.4976 3.2056 2.9164 5.4322 3.9808 7.9190 4.3900 6.7212 4.5371 6.3657 3.8007 4.7192 4.5349 4.4285 4.5236 4.2700 3.3388 3.2905 5.1009 3.4251 3.9196 4.3088 4.0875 3.2484 1.2382 4.8833 6.1343 7.0217 6.8726 3.8500 5.3932 4.7421 3.7536 3.6612 2.5092 1.9216 1.1283 1.1806 1.3638 2.8272 2.0912 4.3174 1.5396 1.3662 2.8640 1.3918 1.4836 3.5908 1.5870 1.3579 2.8596 1.4347 4.5708 2.2540 2.3758 1.9535 1.9867 1.6007 1.3761 1.7208 1.1824 1.7213 1.6814 1.3348 2.0946 1.1708 1.1722 1.6459 1.6134 1.3295 1.1807 2.3828 1.4873 1.2789 1.4299 2.4175 9.0222 1.8802 2.1612 2.4590 3.1454 1.1032 1.1058 2.5111 1.0968 1.1219 2.8513 6.5431 6.8293 6.5106 6.2797 7.6600 8.4911 1.0894 1.0601 1.0607 1.0572 1.0578 1.1032 1.1039 1.0891 1.0863 1.0890 1.1111 1.1104 1.0906 1.0937 1.0964 1.0958 1.0971 1.0641 0.0010 0.0020 0.0036 0.0076 0.0097 0.0106 0.0105 0.0096 0.0169 0.0296 0.0259 0.0293 0.0692 0.0881 0.1846 0.1149 0.1950 0.1564 0.2240 0.1611 0.2939 0.2942 0.3583 0.4151 0.3984 0.3439 0.3559 0.5903 0.5197 0.6368 0.7240 0.7105 0.5789 0.2478 1.0387 1.3623 1.6638 1.8163 1.0667 1.5571 1.4217 1.1992 1.1741 0.8644 0.6888 0.4085 0.4334 0.5287 1.1449 0.8567 1.8182 0.7016 0.7149 1.5308 0.7708 0.8376 2.0546 0.9153 0.7880 1.6782 0.8449 2.8841 1.4237 1.5118 1.2506 1.4407 1.1793 1.0437 1.3431 0.9605 1.3988 1.3947 1.1403 1.8347 1.0887 1.0950 1.5410 1.5233 1.2806 1.1621 2.3862 1.5265 1.3786 1.5456 2.6390 10.0257 2.1440 2.4835 2.9744 3.8582 1.3852 1.3899 3.1916 1.4272 1.4991 3.8980 9.3102 9.8359 9.8088 9.7282 11.9751 13.6782 5.7849 5.6885 5.7117 5.8423 5.8471 6.1409 6.1667 6.2633 6.2787 6.3446 6.4826 6.4817 6.3858 6.4388 6.4724 6.4737 6.5461 7.8097 0.0712 0.0084 0.1234 0.8005 1.6264 1.9385 1.2593 0.1980 1.0475 1.7431 1.3678 1.3632 1.8367 10.5745 4.2312 2.8840 0.6256 12.8379 2.4786 0.9343 1.9989 5.7514 3.0645 30.3926 3.8938 9.3602 5.7167 1.9575 30.6305 12.7034 15.0780 14.0683 3.2970 100.3648 34.0364 6.7734 3.1036 106.9622 51.1978 89.2764 15.0402 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