Gaussian 09 GINC-KIMIK2024 CBGUSER 000250646 EM64L-G09RevD.01 10-Feb-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 271.05789999999985 0 1 AuxInfo=1/0/N:11,9,10,7,8,15,17,14,6,13,18,16,12,2,1,4,5,3/E:(2,3)(4,5)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,18.1/rA:34ClClO1NNCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s8;s9s10;s3s4s5;s5;s13;s13;s1s14;s15;s2s16s17;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s5;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12381.inp" -scrdir="/scratch/" chk=000250646.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 000250646 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 35 16 14 14 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 34.9688527 34.9688527 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 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 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 13 13 14 14 15 15 16 17 17 16 18 12 6 12 30 12 13 31 7 8 19 9 20 21 10 22 23 11 24 25 11 26 27 28 29 14 15 16 32 17 33 18 18 34 1.7182 1.7126 1.2194 1.4968 1.4057 1.0162 1.4304 1.4235 1.0215 1.541 1.5423 1.1269 1.5335 1.1079 1.1086 1.5323 1.1083 1.1076 1.5342 1.1061 1.1074 1.5343 1.1073 1.106 1.1075 1.1061 1.4131 1.4103 1.3934 1.0883 1.3914 1.0986 1.3979 1.4008 1.0926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 12 12 12 13 4 4 4 7 7 8 6 6 6 9 9 20 6 6 6 10 10 22 7 7 7 11 11 24 8 8 8 11 11 26 9 9 9 10 10 28 3 3 4 5 5 14 13 13 16 13 13 17 1 1 14 15 15 18 2 2 16 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 12 30 30 13 31 31 7 8 19 8 19 19 9 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 11 26 27 26 27 27 10 28 29 28 29 29 4 5 5 14 15 15 16 32 32 17 33 33 14 18 18 18 34 34 16 17 17 118.4847 115.2792 121.0856 124.8405 118.9905 115.8106 108.5673 111.4454 107.0001 111.8202 109.227 108.6462 113.2049 109.9123 108.1254 109.9922 109.5505 105.7696 112.9072 108.4585 109.8498 109.6363 110.2587 105.4441 111.599 110.185 109.4897 109.9737 109.7963 105.6229 111.3532 109.5952 110.1679 109.8324 110.0601 105.6757 111.3989 109.71 109.9748 109.6851 109.9982 105.9265 122.8762 123.1264 113.9452 116.8909 122.8822 120.2202 118.7961 121.4201 119.7837 119.9319 120.1619 119.9058 119.0926 119.7964 121.111 120.0539 120.1314 119.8146 120.2949 119.8187 119.8864 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 30 30 30 6 6 30 30 13 13 31 31 12 12 31 31 4 4 4 8 8 8 19 19 19 4 4 4 7 7 7 19 19 19 6 6 6 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 5 5 15 15 5 5 14 14 13 13 32 32 13 13 33 33 1 1 14 14 15 15 34 34 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 6 6 6 6 6 6 12 12 12 12 12 12 12 12 13 13 13 13 7 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 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 7 8 19 7 8 19 3 5 3 5 3 4 3 4 14 15 14 15 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 11 24 25 11 24 25 11 24 25 11 26 27 11 26 27 11 26 27 10 28 29 10 28 29 10 28 29 9 28 29 9 28 29 9 28 29 16 32 16 32 17 33 17 33 1 18 1 18 18 34 18 34 2 17 2 17 2 16 2 16 151.4736 -84.9385 33.701 -53.5829 70.005 -171.3555 -11.4059 171.149 -164.8436 17.7113 -1.535 175.9028 -174.3605 3.0773 -176.484 4.4523 -3.454 177.4823 73.5165 -49.9143 -164.9206 -49.8467 -173.2775 71.7162 -170.1371 66.4321 -48.5742 -71.2605 167.0272 52.2573 50.4602 -71.2521 173.978 171.0894 49.3771 -65.3928 52.5811 -69.8969 174.3511 175.9679 53.49 -62.262 -68.1777 169.3443 53.5923 -53.8033 -175.5286 68.6041 67.2422 -54.483 -170.3503 -177.0948 61.1799 -54.6874 -55.2647 66.3831 -177.4905 67.3343 -171.0179 -54.8915 -176.8574 -55.2097 60.9168 55.9054 -65.7568 178.1178 177.4928 55.8306 -60.2948 -66.5641 171.7737 55.6482 -178.8481 1.1047 0.2419 -179.8053 178.8384 -1.3817 -0.1951 179.5847 179.9059 -0.1196 -0.0477 179.9267 0.0225 179.9893 -179.7579 0.2089 -0.029 179.9235 179.9967 -0.0508 -179.9469 0.1003 0.0862 -179.8666 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 204 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 34 34 34 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= 11026 NPrTT= 54380 LenC2= 9041 LenP2D= 28575. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 4.35D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00121 0.00370 0.00484 0.00507 0.00594 0.00750 0.01307 0.01326 0.01496 0.01774 0.01811 0.01970 0.01980 0.02037 0.02082 0.02097 0.02118 0.02129 0.02147 0.02155 0.03675 0.03806 0.04050 0.04347 0.04717 0.04766 0.04821 0.05369 0.05430 0.05483 0.05669 0.06041 0.06604 0.07935 0.08083 0.08114 0.08121 0.08223 0.08390 0.08748 0.12048 0.12161 0.14270 0.15307 0.15787 0.15982 0.15995 0.16007 0.16016 0.17311 0.21083 0.21643 0.22109 0.22993 0.23769 0.24485 0.24668 0.25000 0.25032 0.25923 0.27287 0.27409 0.27881 0.28261 0.28801 0.29114 0.29555 0.31248 0.32755 0.32775 0.32799 0.32811 0.32868 0.32884 0.32897 0.32928 0.33028 0.33032 0.33107 0.33628 0.34097 0.34517 0.35011 0.36389 0.40900 0.41319 0.42243 0.44086 0.44223 0.44515 0.44984 0.45892 0.46193 0.50289 0.55126 0.90166 RFO step: Lambda=-4.15597682D-08. 1 2 0.00095102 0.00000064 0.00000047 0.00000032 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 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 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 3.42826 3.42474 2.39762 2.80277 2.62402 1.92923 2.67379 2.67652 1.93124 2.92615 2.93634 2.08882 2.93015 2.09226 2.09306 2.92185 2.09621 2.08793 2.92560 2.10194 2.09139 2.92561 2.09115 2.09728 2.09702 2.09190 2.68633 2.68859 2.65701 2.07042 2.66097 2.06098 2.66388 2.66517 2.06748 2.10945 2.05752 2.11470 2.22394 2.04703 2.01201 1.91540 1.95107 1.84949 1.93757 1.91669 1.89131 1.96935 1.91673 1.87753 1.93660 1.89402 1.86555 1.95964 1.88347 1.89982 1.90922 1.94208 1.86637 1.94093 1.93073 1.91095 1.90532 1.92733 1.84638 1.94342 1.91701 1.91166 1.92311 1.90951 1.85712 1.94225 1.90043 1.92378 1.90338 1.92719 1.86487 2.14032 2.16083 1.98198 2.04557 2.15680 2.08082 2.09999 2.10901 2.07419 2.08615 2.08394 2.11309 2.06025 2.11804 2.10490 2.11636 2.08982 2.07700 2.12356 2.08147 2.07815 2.69753 -1.42795 0.62907 -0.50250 1.65520 -2.57097 0.00774 -3.12364 -3.07348 0.07832 0.02925 -3.12269 -3.08948 0.04176 -3.13761 0.00429 -0.01849 3.12342 1.24786 -0.92257 -2.94682 -0.91772 -3.08815 1.17078 -3.00889 1.10387 -0.92039 -1.22108 2.95669 0.93712 0.92407 -1.18135 3.08226 3.03030 0.92488 -1.09469 0.94175 -1.17860 3.07641 3.10124 0.98090 -1.04727 -1.13721 3.02563 0.99746 -0.95880 -3.09395 1.15555 1.13169 -1.00346 -3.03714 -3.09320 1.05484 -0.97884 -0.95877 1.13977 -3.10304 1.17634 -3.00831 -0.96793 -3.08393 -0.98539 1.05499 0.97181 -1.12499 3.11412 3.10344 1.00664 -1.03744 -1.14379 3.04259 0.99851 -3.14081 0.00073 0.00049 -3.14116 3.13961 -0.00533 -0.00166 3.13658 -3.14099 0.00074 0.00066 -3.14080 0.00166 3.14130 -3.13653 0.00311 0.00101 3.14097 -3.14072 -0.00077 3.13955 -0.00044 -0.00011 -3.14010 -0.00001 -0.00001 -0.00006 -0.00001 0.00002 -0.00001 0.00002 0.00004 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00003 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00002 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00006 0.00001 -0.00005 -0.00001 0.00000 -0.00007 0.00004 0.00002 0.00005 0.00002 0.00001 -0.00001 -0.00002 0.00000 -0.00003 -0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00003 -0.00004 -0.00002 -0.00003 0.00000 0.00002 -0.00010 -0.00001 -0.00003 0.00001 0.00005 -0.00003 0.00000 0.00006 -0.00006 0.00017 -0.00009 -0.00012 -0.00003 0.00009 -0.00002 0.00000 0.00006 -0.00007 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00008 -0.00003 -0.00006 0.00003 0.00004 -0.00004 0.00003 0.00004 -0.00001 -0.00006 -0.00006 0.00006 -0.00001 0.00001 0.00003 -0.00003 -0.00003 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00005 0.00000 -0.00006 -0.00005 -0.00001 0.00006 -0.00014 0.00003 0.00011 0.00006 -0.00009 0.00003 -0.00008 0.00000 0.00008 -0.00013 0.00002 0.00011 -0.00001 -0.00007 0.00008 -0.00095 -0.00094 -0.00108 -0.00023 -0.00021 -0.00035 -0.00029 -0.00038 -0.00105 -0.00114 -0.00048 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0.00001 0.00000 -0.00002 0.00003 0.00003 0.00001 0.00004 0.00004 0.00001 -0.00013 -0.00014 -0.00013 -0.00012 -0.00013 -0.00012 -0.00011 -0.00013 -0.00011 0.00008 0.00029 0.00017 0.00038 -0.00002 -0.00016 -0.00011 -0.00026 0.00001 -0.00009 -0.00019 -0.00030 -0.00003 0.00004 0.00012 0.00018 -0.00013 -0.00015 -0.00003 -0.00005 0.00008 0.00010 0.00002 0.00004 0.00001 0.00001 -0.00005 -0.00006 0.00003 -0.00004 0.00002 0.00010 -0.00002 -0.00006 0.00008 0.00001 -0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00004 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00004 0.00003 -0.00004 0.00001 0.00002 -0.00011 0.00002 -0.00003 0.00000 0.00015 -0.00005 0.00005 0.00008 -0.00012 0.00020 -0.00003 -0.00007 -0.00003 0.00000 -0.00007 -0.00002 0.00006 -0.00007 -0.00004 0.00007 -0.00001 0.00001 0.00007 -0.00002 -0.00003 -0.00002 -0.00001 0.00005 -0.00001 0.00000 0.00002 -0.00001 -0.00004 -0.00003 0.00005 -0.00003 0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00003 0.00004 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3.42827 3.42476 2.39757 2.80271 2.62405 1.92919 2.67381 2.67663 1.93122 2.92609 2.93642 2.08884 2.93012 2.09225 2.09307 2.92184 2.09621 2.08794 2.92556 2.10195 2.09139 2.92561 2.09115 2.09727 2.09701 2.09190 2.68636 2.68854 2.65704 2.07038 2.66097 2.06099 2.66377 2.66519 2.06745 2.10945 2.05767 2.11465 2.22399 2.04711 2.01190 1.91560 1.95103 1.84942 1.93754 1.91670 1.89124 1.96933 1.91680 1.87746 1.93657 1.89409 1.86554 1.95965 1.88355 1.89980 1.90919 1.94206 1.86636 1.94098 1.93071 1.91095 1.90534 1.92733 1.84634 1.94339 1.91706 1.91163 1.92312 1.90951 1.85711 1.94224 1.90045 1.92378 1.90335 1.92723 1.86485 2.14023 2.16082 1.98209 2.04555 2.15675 2.08089 2.09985 2.10905 2.07429 2.08620 2.08383 2.11315 2.06018 2.11804 2.10497 2.11624 2.08985 2.07710 2.12356 2.08140 2.07823 2.69698 -1.42843 0.62844 -0.50104 1.65674 -2.56957 0.00789 -3.12362 -3.07543 0.07625 0.02862 -3.12320 -3.09092 0.04045 -3.13569 0.00625 -0.01577 3.12617 1.24792 -0.92249 -2.94673 -0.91775 -3.08816 1.17079 -3.00880 1.10397 -0.92027 -1.22123 2.95652 0.93693 0.92413 -1.18131 3.08229 3.03030 0.92486 -1.09473 0.94178 -1.17861 3.07646 3.10131 0.98092 -1.04719 -1.13713 3.02566 0.99755 -0.95883 -3.09401 1.15549 1.13174 -1.00345 -3.03713 -3.09319 1.05481 -0.97887 -0.95878 1.13974 -3.10308 1.17636 -3.00831 -0.96794 -3.08396 -0.98545 1.05492 0.97180 -1.12500 3.11412 3.10348 1.00669 -1.03738 -1.14376 3.04263 0.99856 -3.14048 0.00127 0.00078 -3.14065 3.13943 -0.00578 -0.00181 3.13616 -3.14106 0.00053 0.00038 -3.14122 0.00156 3.14133 -3.13634 0.00342 0.00084 3.14079 -3.14074 -0.00080 3.13973 -0.00026 -0.00005 -3.14004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000009 0.005933 0.000951 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.227101e-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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 13 13 14 14 15 15 16 17 17 16 18 12 6 12 30 12 13 31 7 8 19 9 20 21 10 22 23 11 24 25 11 26 27 28 29 14 15 16 32 17 33 18 18 34 1.8142 1.8123 1.2688 1.4832 1.3886 1.0209 1.4149 1.4164 1.022 1.5485 1.5538 1.1054 1.5506 1.1072 1.1076 1.5462 1.1093 1.1049 1.5482 1.1123 1.1067 1.5482 1.1066 1.1098 1.1097 1.107 1.4215 1.4227 1.406 1.0956 1.4081 1.0906 1.4097 1.4103 1.0941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 12 12 12 13 4 4 4 7 7 8 6 6 6 9 9 20 6 6 6 10 10 22 7 7 7 11 11 24 8 8 8 11 11 26 9 9 9 10 10 28 3 3 4 5 5 14 13 13 16 13 13 17 1 1 14 15 15 18 2 2 16 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 12 30 30 13 31 31 7 8 19 8 19 19 9 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 11 26 27 26 27 27 10 28 29 28 29 29 4 5 5 14 15 15 16 32 32 17 33 33 14 18 18 18 34 34 16 17 17 120.8625 117.8871 121.1636 127.4222 117.2861 115.2799 109.7444 111.7878 105.968 111.0145 109.8185 108.3643 112.8357 109.8207 107.5745 110.9592 108.5194 106.8883 112.2794 107.9151 108.8514 109.39 111.2733 106.9352 111.2072 110.6225 109.4894 109.1668 110.428 105.7899 111.3496 109.8366 109.53 110.1859 109.4068 106.4053 111.2826 108.8867 110.2246 109.0558 110.4199 106.849 122.6316 123.8066 113.559 117.2023 123.5754 119.2223 120.3204 120.8372 118.8424 119.5276 119.4009 121.0713 118.0436 121.3546 120.6017 121.2585 119.7378 119.0036 121.6709 119.2595 119.0695 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 30 30 30 6 6 30 30 13 13 31 31 12 12 31 31 4 4 4 8 8 8 19 19 19 4 4 4 7 7 7 19 19 19 6 6 6 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 5 5 15 15 5 5 14 14 13 13 32 32 13 13 33 33 1 1 14 14 15 15 34 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 6 6 6 6 6 6 12 12 12 12 12 12 12 12 13 13 13 13 7 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 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 7 8 19 7 8 19 3 5 3 5 3 4 3 4 14 15 14 15 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 11 24 25 11 24 25 11 24 25 11 26 27 11 26 27 11 26 27 10 28 29 10 28 29 10 28 29 9 28 29 9 28 29 9 28 29 16 32 16 32 17 33 17 33 1 18 1 18 18 34 18 34 2 17 2 17 2 16 2 154.5573 -81.8156 36.0429 -28.7912 94.836 -147.3055 0.4435 -178.9713 -176.0976 4.4875 1.676 -178.9171 -177.0142 2.3928 -179.772 0.2459 -1.0594 178.9586 71.4973 -52.8591 -168.8405 -52.5817 -176.9381 67.0805 -172.3964 63.2471 -52.7343 -69.9627 169.4058 53.6928 52.9452 -67.6863 176.6008 173.6232 52.9917 -62.7213 53.9581 -67.5287 176.2656 177.6882 56.2014 -60.0043 -65.1574 173.3558 57.1501 -54.935 -177.2701 66.2084 64.8412 -57.4939 -174.0154 -177.227 60.4379 -56.0837 -54.9336 65.304 -177.7908 67.3991 -172.3632 -55.4581 -176.6964 -56.4587 60.4464 55.6809 -64.4569 178.4258 177.8143 57.6765 -59.4408 -65.5345 174.3277 57.2104 -179.9549 0.0419 0.028 -179.9753 179.8864 -0.3053 -0.0953 179.713 -179.9655 0.0422 0.0376 -179.9546 0.095 179.9835 -179.71 0.1785 0.0579 179.9641 -179.9501 -0.0439 179.8832 -0.0252 -0.006 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 271.05789999999985 AuxInfo=1/0/N:11,9,10,7,8,15,17,14,6,13,18,16,12,2,1,4,5,3/E:(2,3)(4,5)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,18.1/rA:34ClClO1NNCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s8;s9s10;s3s4s5;s5;s13;s13;s1s14;s15;s2s16s17;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s5;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.115655 0.000000 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0.83111 0.82125 0.74264 0.93872 0.96623 1.19554 0.13730 0.13914 0.50363 1.15911 0.83118 0.81597 0.75845 0.95481 0.96881 1.19798 0.16361 0.17172 0.50005 1.17439 0.81413 0.72896 0.60142 0.79217 0.88405 0.89826 0.01172 0.11121 0.04419 1.17427 0.81420 0.72191 0.63907 0.89273 0.88090 0.89592 0.12563 0.11647 0.16683 1.17428 0.81420 0.72347 0.62610 0.91663 0.88570 0.86621 0.19511 0.12885 0.08432 1.17428 0.81426 0.72330 0.61299 0.90301 0.88264 0.88001 0.20187 0.13885 0.09028 1.17427 0.81427 0.72284 0.61427 0.88372 0.88235 0.90028 0.13895 0.12385 0.16244 1.17428 0.81428 0.72321 0.61483 0.88596 0.91319 0.86565 0.14300 0.17786 0.06812 1.17444 0.81437 0.79266 0.12342 0.86014 0.86512 0.78797 0.09032 0.06023 0.15291 1.17439 0.81409 0.76772 0.29106 0.81779 0.95150 0.80670 -0.09794 -0.25311 0.19514 1.17427 0.81407 0.74314 0.53274 0.90009 0.93192 0.82398 0.11559 0.19129 0.24978 1.17431 0.81409 0.75056 0.54555 0.94214 0.92607 0.77657 0.04618 0.12695 0.23061 1.17432 0.81391 0.74708 0.60860 0.89552 0.86008 0.85690 -0.01334 -0.12032 0.24195 1.17436 0.81403 0.75286 0.52080 0.92121 0.93675 0.76790 -0.03400 0.11389 0.22719 1.17429 0.81395 0.74342 0.62229 0.81231 0.93739 0.87422 -0.01696 -0.04470 0.24962 0.50475 0.24048 0.51235 0.26767 0.51271 0.28421 0.51282 0.28484 0.51293 0.25402 0.51759 0.29903 0.51454 0.27056 0.51459 0.27258 0.51621 0.29364 0.51388 0.28563 0.51594 0.27959 0.50139 0.22149 0.49852 0.20892 0.51482 0.23360 0.49945 0.18440 0.51234 0.23294 -5.5794 -2.6229 0.2297 6.1694 -127.5940 -116.8459 -123.3162 5.2638 -0.9736 1.3208 -5.0086 5.7394 -0.7308 5.2638 -0.9736 1.3208 -342.4559 27.0699 -9.9936 -55.6030 34.2613 -9.8795 -68.1368 11.7909 -3.2578 0.4956 -12040.8393 -1049.6547 -469.2289 83.8765 -73.0751 81.6354 13.1207 -78.1253 11.2892 -2097.7335 -2040.4774 -266.4753 5.9304 -24.1558 10.5747 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.05789999999985 AuxInfo=1/0/N:11,9,10,7,8,15,17,14,6,13,18,16,12,2,1,4,5,3/E:(2,3)(4,5)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,18.1/rA:34ClClO1NNCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s8;s9s10;s3s4s5;s5;s13;s13;s1s14;s15;s2s16s17;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s5;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.305163 0.000000 7.082906 6.999860 0.000000 7.468124 8.334786 2.331934 0.000000 5.181577 6.068304 2.368411 2.345348 0.000000 8.909541 9.544429 2.840964 1.483163 3.738431 0.000000 9.789645 10.747644 4.278970 2.479754 4.772176 1.548453 0.000000 9.552938 10.027637 3.374185 2.514956 4.493556 1.553845 2.556909 0.000000 10.054094 11.350004 5.250558 3.123124 5.288583 2.581774 1.550567 2.992866 0.000000 9.807466 10.655150 4.529868 3.135681 5.022006 2.574256 2.984756 1.546176 2.556081 0.000000 10.639355 11.760633 5.549253 3.729719 5.852465 3.008052 2.556912 2.555464 1.548161 1.548166 0.000000 6.545487 7.055330 1.268763 1.388574 1.414907 2.498170 3.751384 3.270789 4.505116 4.097832 4.974997 0.000000 4.105986 4.653312 2.982539 3.709537 1.416355 5.019282 6.140095 5.665934 6.700844 6.252885 7.201767 2.538431 0.000000 2.768850 4.128501 4.384338 4.742606 2.422324 6.159946 7.120486 6.833183 7.503699 7.215092 8.073860 3.776783 1.421546 0.000000 4.639740 4.112981 2.889434 4.428563 2.501817 5.494601 6.791320 6.004967 7.536243 6.820746 7.914063 3.063619 1.422739 2.453514 0.000000 1.814155 2.820324 5.368325 6.065017 3.720164 7.438388 8.466198 8.053177 8.894616 8.486095 9.421584 4.982190 2.452709 1.406031 2.826077 0.000000 4.119923 2.787836 4.244643 5.823043 3.767687 6.901347 8.193142 7.368715 8.921131 8.155252 9.285459 4.467769 2.445755 2.810763 1.408124 2.430670 0.000000 2.817740 1.812295 5.324406 6.531339 4.256018 7.769669 8.950657 8.298213 9.538858 8.913648 9.976236 5.273230 2.841324 2.445823 2.456196 1.409663 1.410346 0.000000 9.082855 9.401599 2.508870 2.079326 3.951921 1.105357 2.186350 2.172212 3.527740 3.510338 3.978231 2.597969 5.072626 6.324490 5.312304 7.510901 6.687774 7.679142 0.000000 9.517036 10.587329 4.462829 2.675456 4.699009 2.187735 1.107175 3.515957 2.204147 3.992601 3.523850 3.845366 6.034966 6.925323 6.755314 8.263366 8.122112 8.803734 2.544574 0.000000 10.795645 11.577267 4.854237 3.411607 5.711139 2.158748 1.107597 2.824900 2.173019 3.386738 2.824166 4.563740 7.034074 8.094341 7.546928 9.409630 8.947053 9.800622 2.442038 1.779075 0.000000 10.573606 10.884977 4.047298 3.442274 5.473091 2.169171 2.837090 1.109267 3.402840 2.181734 2.834078 4.164187 6.608700 7.833799 6.819479 9.025576 8.168070 9.184730 2.431880 3.841149 2.653973 0.000000 9.080128 9.290976 2.830638 2.709792 4.184296 2.178227 3.504568 1.104887 3.994839 2.202515 3.522559 2.984467 5.165759 6.394331 5.320687 7.509349 6.625924 7.621066 2.508370 4.340692 3.823084 1.779119 0.000000 9.212398 10.746430 5.183009 2.884855 4.733445 2.907377 2.203718 3.437015 1.112299 2.854293 2.182832 4.225409 6.133758 6.774995 7.124447 8.177272 8.465479 8.942345 3.924120 2.534406 3.101893 4.111085 4.263919 0.000000 10.867507 12.293577 6.244969 4.108587 6.228857 3.528549 2.184978 3.990879 1.106715 3.517928 2.194917 5.495447 7.645059 8.383265 8.521550 9.784246 9.901505 10.481800 4.348162 2.538119 2.482529 4.219052 5.037126 1.769735 0.000000 10.471358 11.182651 5.201784 4.127841 5.840446 3.527738 3.990052 2.185498 3.516241 1.106587 2.191729 4.925644 6.967891 7.936778 7.425630 9.142133 8.704888 9.496853 4.336004 5.040112 4.213978 2.500332 2.545653 3.857289 4.360320 0.000000 8.907879 9.943920 4.374083 2.865059 4.386947 2.868718 3.400808 2.183964 2.840912 1.109831 2.184117 3.728845 5.584788 6.411767 6.289379 7.682446 7.579863 8.208839 3.876043 4.232688 4.072466 3.096653 2.515103 2.689622 3.854305 1.774818 0.000000 11.599912 12.556512 6.041922 4.438234 6.672836 3.400589 2.831279 2.826464 2.177254 2.179459 1.109693 5.648356 8.010592 8.974862 8.606414 10.308587 9.991860 10.778481 4.172988 3.843722 2.646526 2.652946 3.842125 3.091507 2.497091 2.503717 3.094501 0.000000 10.964412 12.292373 6.425749 4.518535 6.457105 4.019612 3.518281 3.517569 2.192518 2.195020 1.106984 5.748635 7.787060 8.526928 8.595875 9.873802 9.932057 10.521874 5.037008 4.369457 3.832427 3.841836 4.370233 2.493391 2.541835 2.534616 2.510043 1.780153 0.000000 7.306821 8.575505 3.245418 1.020906 2.519631 2.158348 2.608140 3.090957 2.806713 3.244677 3.588340 2.106552 3.932828 4.705065 4.908898 6.093615 6.249078 6.764386 2.947321 2.682148 3.683019 4.056826 3.427849 2.234956 3.724718 4.287469 2.762211 4.458781 4.189103 0.000000 5.106043 6.536886 3.248611 2.465930 1.021968 3.948446 4.707721 4.769858 4.993398 5.035390 5.676827 2.090972 2.070443 2.525713 3.378899 3.928783 4.516166 4.749648 4.362040 4.554774 5.742515 5.797778 4.643076 4.265318 5.857770 5.916054 4.290781 6.589886 6.158094 2.207496 0.000000 2.860326 4.979848 4.916707 4.749396 2.649894 6.225471 6.994612 6.952642 7.201322 7.144071 7.851320 4.063260 2.194971 1.095619 3.454441 2.159528 3.906179 3.428722 6.538224 6.748779 8.033169 7.996614 6.655219 6.358936 8.007397 7.914754 6.269091 8.816824 8.200737 4.477240 2.304259 0.000000 5.730202 4.968736 2.166347 4.146837 2.751063 4.969240 6.359082 5.400500 7.235472 6.394976 7.532003 2.767574 2.176493 3.439965 1.090621 3.916673 2.181161 3.447290 4.642111 6.407974 6.995693 6.101615 4.659352 6.979537 8.236996 6.955943 6.021687 8.113233 8.304189 4.823730 3.753509 4.356397 0.000000 4.981281 2.894712 4.679879 6.535836 4.664473 7.469459 8.827828 7.852836 9.646790 8.748949 9.941453 5.150290 3.438045 3.904792 2.169825 3.418471 1.094063 2.163873 7.138784 8.796411 9.493975 8.557362 7.033764 9.278179 10.642786 9.228897 8.258738 10.573194 10.638080 7.070699 5.492623 5.000138 2.513740 0.000000 0.9342023 0.1075295 0.1009199 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= 211 211 211 211 211 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 11026 NPrTT= 54380 LenC2= 9004 LenP2D= 28427. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 5.00D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 210 210 210 210 210 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1608.35108123717 -1608.29748139913 0.053599838049 -1608.63678420544 -0.339302806317 -1608.56246144885 0.074322756588 -1608.74739317473 -0.184931725879 -1608.76555724641 -0.018164071681 -1608.76682417163 -0.001266925216 -1608.76697868460 -0.000154512975 -1608.76700103809 -0.000022353483 -1608.76700246398 -0.000001425896 -1608.76712427906 -0.000121815073 -1608.76712460941 -0.000000330351 -1608.76712441639 0.000000193016 -1608.76712481953 -0.000000403142 -1608.76712482475 -0.000000005216 -1608.76712482519 -0.000000000440 -1608.76712482527 -0.000000000080 -1608.76712482523 0.000000000044 -1608.76712483 18 1.603472097163e+03 -6.740737403655e+03 2.053113327049e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 939524096 MDV= 598572120 LenX= 598572120 LenY= 598519695 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.19509615e+00 -1.03192181e+00 9.03764276e-02 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 17 17 8 7 7 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 0.028803534 -0.038017637 0.002301423 0.048642751 0.014085643 0.004425364 0.004669840 0.064040221 -0.001135831 0.001457019 0.012960988 0.005113951 -0.004020015 0.007165746 -0.002229051 0.009235894 0.006295605 -0.011154813 -0.002448153 0.004988861 -0.008508171 0.002290284 0.008597848 0.004795760 -0.005820559 -0.003485827 -0.003685605 -0.002555871 0.000747407 0.007275443 -0.005286128 -0.005793618 0.003999180 -0.006468175 -0.069323154 -0.001223001 -0.014972814 -0.008928481 0.000261960 -0.005407189 0.005207643 -0.000490155 -0.011683815 0.014860647 -0.000831772 -0.019388088 0.017080969 -0.001827988 0.003583368 0.001974041 0.000155806 -0.028641989 0.000441827 -0.002572930 0.000019923 -0.013593366 0.005328915 0.001602697 0.001344351 0.001222367 -0.001079558 -0.000285703 0.001927664 -0.001840539 -0.000625569 -0.001012501 0.000787671 -0.000058068 -0.002068954 0.002209705 -0.002624904 0.001182336 0.000671994 -0.000377749 -0.000469945 0.000558520 0.000046550 0.000138800 0.001897544 -0.002507494 -0.000550146 0.000209321 0.002010608 -0.000943346 -0.000531098 -0.001106247 0.000433542 0.002261182 -0.005935131 -0.000319073 -0.001667329 0.000626998 0.000011685 -0.001382011 -0.004225028 0.000006369 0.003462147 -0.006094484 0.000371420 0.000829938 0.000506507 0.000071296 0.069323154 0.013049827 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1608.78349639806 -1608.78359789069 -0.000101492637 -1608.78369877060 -0.000100879909 -1608.78369484259 0.000003928013 -1608.78369959825 -0.000004755658 -1608.78369959093 0.000000007316 -1608.78369965580 -0.000000064872 -1608.78369966354 -0.000000007739 -1608.78369966365 -0.000000000107 -1608.78369966365 -0.000000000004 -1608.78369966367 -0.000000000011 -1608.78369966 11 1.602729032759e+03 -6.702907639168e+03 2.034583302730e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 939524096 MDV= 598572120 LenX= 598572120 LenY= 598519695 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= 26106 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74384 1.22401 0.97476 1.01001 1.09158 0.92306 1.79543 1.78940 1.80256 0.22772 0.22834 0.22776 0.83191 0.75384 0.91629 0.80862 0.70076 0.97417 0.74384 1.22401 0.97473 1.01005 1.09123 0.92146 1.78238 1.80272 1.80231 0.22887 0.22718 0.22781 0.66446 0.92487 0.91282 0.57360 0.93687 0.96892 1.13250 0.85922 0.96956 0.86104 1.29931 1.01339 1.07631 0.44449 0.22667 0.41208 1.15912 0.83118 0.81773 0.72743 0.95205 0.96606 1.19998 0.14231 0.14436 0.51003 1.15908 0.83120 0.81670 0.74802 0.96038 0.97596 1.19509 0.15672 0.17265 0.48835 1.17438 0.81413 0.73134 0.58933 0.78373 0.89093 0.90485 0.00793 0.08132 0.04651 1.17428 0.81421 0.72097 0.65334 0.89332 0.87621 0.89251 0.15086 0.11613 0.16400 1.17430 0.81421 0.72359 0.63498 0.91695 0.88240 0.85978 0.19521 0.13496 0.08435 1.17431 0.81427 0.72279 0.62290 0.89912 0.87625 0.87546 0.19229 0.13992 0.09121 1.17430 0.81428 0.72247 0.62517 0.88411 0.87640 0.89480 0.13910 0.11701 0.15459 1.17430 0.81428 0.72315 0.62262 0.88393 0.90673 0.86190 0.14555 0.16701 0.07724 1.17447 0.81441 0.79183 0.12101 0.85231 0.85858 0.78659 0.11153 0.05235 0.15347 1.17440 0.81412 0.76769 0.29366 0.81692 0.94683 0.80538 -0.09681 -0.23497 0.18721 1.17429 0.81409 0.74357 0.54464 0.89269 0.92655 0.82362 0.10227 0.18787 0.25481 1.17434 0.81410 0.75200 0.55115 0.92993 0.92452 0.77547 0.06063 0.13891 0.22802 1.17446 0.81395 0.74303 0.65560 0.87702 0.82259 0.84611 -0.02195 -0.12042 0.23366 1.17439 0.81406 0.75435 0.52908 0.91271 0.93181 0.76824 -0.04151 0.10590 0.23196 1.17442 0.81399 0.73851 0.67316 0.77210 0.92301 0.86157 -0.01194 -0.06276 0.24167 0.51407 0.22861 0.51341 0.26930 0.51227 0.28151 0.51278 0.29111 0.51271 0.24242 0.51568 0.30997 0.51436 0.27270 0.51460 0.27718 0.51359 0.29037 0.51316 0.29079 0.51515 0.28078 0.49815 0.21673 0.49935 0.20817 0.51129 0.24092 0.50265 0.17875 0.51054 0.23407 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 Cl Cl O N N 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 -0.024066 -0.018111 -0.294582 -0.450263 -0.504168 -0.024452 -0.455834 -0.420728 -0.408514 -0.402226 -0.376716 0.283471 0.525560 -0.464407 -0.349072 -0.024041 -0.180979 -0.123734 0.257317 0.217290 0.206217 0.196118 0.244876 0.174350 0.212936 0.208214 0.196045 0.196050 0.204069 0.285121 0.292486 0.247791 0.318596 0.255386 0.00000 -2.38211684e+00 -1.09430120e+00 -2.53039390e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.0547 -2.7814 -0.6432 6.6940 -130.6222 -118.7323 -122.8588 7.2798 1.0122 2.3665 -6.5511 5.3388 1.2123 7.2798 1.0122 2.3665 -368.9861 32.7586 -11.0574 -57.4299 41.6466 -12.0568 -71.4096 13.5658 -4.2046 1.8377 -12275.8185 -1146.9311 -477.5995 174.0576 -41.7416 149.7851 -26.4715 -63.3657 -36.9285 -2141.0485 -2068.3625 -278.5803 -3.3950 -12.8212 33.1820 0 -1608.7836997 4.696E-9 1.963E-5 -4.8706189,3.9692951,0.9013238,5.4123777,0.75257,1.7594098 C01 [X(C13H16Cl2N2O1)] -2.3821168 -1.0943012 -0.2530394 @ -0.000016505 -0.000004113 0.000014864 -0.000013790 -0.000012963 0.000003800 -0.000010931 -0.000058415 -0.000020732 -0.000050822 0.000006508 0.000026873 -0.000032877 -0.000013245 -0.000004610 0.000012102 -0.000038813 -0.000044727 0.000004140 0.000006654 0.000010133 -0.000009705 0.000009698 -0.000000916 -0.000000336 0.000023127 0.000013024 -0.000004802 0.000018958 -0.000002283 0.000003696 0.000007937 -0.000012987 0.000022285 0.000056462 -0.000005312 0.000054232 0.000020574 0.000005238 -0.000022685 -0.000058453 -0.000010964 0.000003188 -0.000029815 0.000032099 0.000032772 0.000028283 0.000023152 0.000014407 0.000030501 -0.000002263 0.000001601 -0.000060472 -0.000007959 0.000006426 0.000000952 -0.000005084 -0.000003477 -0.000008005 -0.000000429 0.000004681 0.000008972 -0.000009546 0.000001702 0.000011345 -0.000003861 0.000005435 0.000009997 -0.000007927 -0.000001340 0.000000205 0.000003942 -0.000002450 0.000000925 0.000003277 -0.000001232 0.000015889 -0.000002201 -0.000002563 0.000012244 0.000004660 -0.000002630 0.000012377 0.000000871 -0.000008195 0.000013536 0.000003133 0.000017795 0.000011837 -0.000003933 0.000004943 -0.000003788 0.000032295 -0.000002608 0.000003760 -0.000001357 -0.000002260 -0.000007082 -0.000025340 -0.000000197 -0.000015577 -0.000004934 271.05789999999985 AuxInfo=1/0/N:11,9,10,7,8,15,17,14,6,13,18,16,12,2,1,4,5,3/E:(2,3)(4,5)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,18.1/rA:34ClClO1NNCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s8;s9s10;s3s4s5;s5;s13;s13;s1s14;s15;s2s16s17;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s5;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000250646 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C13H16Cl2N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 271.05789999999985 0 1 AuxInfo=1/0/N:11,9,10,7,8,15,17,14,6,13,18,16,12,2,1,4,5,3/E:(2,3)(4,5)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,18.1/rA:34ClClO1NNCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s8;s9s10;s3s4s5;s5;s13;s13;s1s14;s15;s2s16s17;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s5;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13075.inp" -scrdir="/scratch/" chk=000250646-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 000250646 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 35 16 14 14 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 34.9688527 34.9688527 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 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 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000360 0.000082 0.101228 0.029365 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.604821e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1456.8116242282 228 520 228 75 75 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 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 0 271.05789999999985 AuxInfo=1/0/N:11,9,10,7,8,15,17,14,6,13,18,16,12,2,1,4,5,3/E:(2,3)(4,5)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,18.1/rA:34ClClO1NNCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s8;s9s10;s3s4s5;s5;s13;s13;s1s14;s15;s2s16s17;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s5;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.305163 0.000000 7.082905 6.999860 0.000000 7.468123 8.334785 2.331934 0.000000 5.181577 6.068304 2.368411 2.345348 0.000000 8.909541 9.544429 2.840965 1.483163 3.738431 0.000000 9.789644 10.747644 4.278970 2.479754 4.772175 1.548453 0.000000 9.552938 10.027637 3.374185 2.514956 4.493556 1.553844 2.556909 0.000000 10.054093 11.350004 5.250558 3.123124 5.288582 2.581774 1.550567 2.992866 0.000000 9.807465 10.655150 4.529868 3.135681 5.022006 2.574256 2.984756 1.546176 2.556081 0.000000 10.639355 11.760633 5.549254 3.729720 5.852465 3.008052 2.556912 2.555464 1.548161 1.548166 0.000000 6.545486 7.055330 1.268763 1.388574 1.414907 2.498171 3.751384 3.270789 4.505116 4.097833 4.974997 0.000000 4.105986 4.653312 2.982538 3.709537 1.416355 5.019283 6.140095 5.665934 6.700844 6.252886 7.201768 2.538431 0.000000 2.768849 4.128502 4.384337 4.742606 2.422324 6.159947 7.120486 6.833183 7.503699 7.215093 8.073860 3.776783 1.421546 0.000000 4.639739 4.112981 2.889433 4.428563 2.501817 5.494602 6.791320 6.004967 7.536243 6.820747 7.914064 3.063619 1.422739 2.453515 0.000000 1.814154 2.820325 5.368324 6.065016 3.720164 7.438388 8.466198 8.053177 8.894616 8.486096 9.421584 4.982190 2.452709 1.406031 2.826077 0.000000 4.119922 2.787836 4.244643 5.823042 3.767687 6.901347 8.193142 7.368714 8.921130 8.155253 9.285459 4.467768 2.445754 2.810763 1.408124 2.430670 0.000000 2.817740 1.812295 5.324405 6.531338 4.256018 7.769670 8.950657 8.298213 9.538858 8.913648 9.976236 5.273230 2.841323 2.445823 2.456196 1.409664 1.410346 0.000000 9.082854 9.401599 2.508870 2.079326 3.951921 1.105358 2.186350 2.172212 3.527741 3.510338 3.978231 2.597969 5.072626 6.324490 5.312304 7.510901 6.687774 7.679141 0.000000 9.517036 10.587329 4.462829 2.675456 4.699009 2.187735 1.107175 3.515958 2.204148 3.992602 3.523850 3.845367 6.034966 6.925323 6.755315 8.263367 8.122112 8.803734 2.544575 0.000000 10.795645 11.577267 4.854238 3.411608 5.711139 2.158748 1.107598 2.824901 2.173020 3.386738 2.824167 4.563740 7.034074 8.094341 7.546929 9.409631 8.947053 9.800622 2.442038 1.779076 0.000000 10.573605 10.884977 4.047299 3.442274 5.473091 2.169171 2.837090 1.109267 3.402840 2.181734 2.834079 4.164187 6.608701 7.833799 6.819480 9.025576 8.168070 9.184731 2.431879 3.841150 2.653973 0.000000 9.080127 9.290976 2.830638 2.709792 4.184296 2.178226 3.504568 1.104887 3.994839 2.202515 3.522559 2.984466 5.165759 6.394331 5.320687 7.509349 6.625924 7.621066 2.508369 4.340692 3.823084 1.779120 0.000000 9.212398 10.746431 5.183009 2.884855 4.733445 2.907377 2.203718 3.437014 1.112298 2.854292 2.182832 4.225410 6.133759 6.774996 7.124448 8.177273 8.465479 8.942345 3.924120 2.534406 3.101893 4.111085 4.263919 0.000000 10.867507 12.293577 6.244969 4.108588 6.228857 3.528548 2.184978 3.990879 1.106716 3.517927 2.194917 5.495447 7.645060 8.383265 8.521550 9.784246 9.901505 10.481801 4.348162 2.538119 2.482529 4.219052 5.037126 1.769735 0.000000 10.471358 11.182651 5.201784 4.127842 5.840446 3.527738 3.990052 2.185498 3.516241 1.106587 2.191729 4.925645 6.967891 7.936778 7.425630 9.142133 8.704888 9.496853 4.336004 5.040112 4.213978 2.500333 2.545653 3.857289 4.360320 0.000000 8.907879 9.943920 4.374082 2.865060 4.386947 2.868717 3.400808 2.183964 2.840912 1.109832 2.184117 3.728845 5.584788 6.411767 6.289379 7.682445 7.579862 8.208839 3.876043 4.232688 4.072467 3.096654 2.515103 2.689622 3.854305 1.774818 0.000000 11.599911 12.556512 6.041922 4.438235 6.672835 3.400588 2.831279 2.826464 2.177255 2.179459 1.109693 5.648356 8.010592 8.974863 8.606414 10.308587 9.991860 10.778482 4.172988 3.843722 2.646526 2.652946 3.842126 3.091507 2.497091 2.503717 3.094502 0.000000 10.964412 12.292373 6.425749 4.518535 6.457104 4.019611 3.518281 3.517569 2.192518 2.195019 1.106984 5.748635 7.787060 8.526928 8.595876 9.873801 9.932056 10.521874 5.037008 4.369457 3.832427 3.841836 4.370233 2.493391 2.541835 2.534616 2.510043 1.780153 0.000000 7.306820 8.575505 3.245418 1.020906 2.519631 2.158348 2.608140 3.090957 2.806713 3.244678 3.588341 2.106552 3.932828 4.705065 4.908899 6.093615 6.249077 6.764386 2.947322 2.682148 3.683020 4.056826 3.427849 2.234957 3.724718 4.287470 2.762212 4.458782 4.189104 0.000000 5.106043 6.536887 3.248611 2.465930 1.021968 3.948446 4.707721 4.769858 4.993397 5.035391 5.676827 2.090972 2.070444 2.525714 3.378900 3.928783 4.516166 4.749648 4.362040 4.554774 5.742516 5.797778 4.643076 4.265318 5.857770 5.916054 4.290781 6.589887 6.158094 2.207496 0.000000 2.860326 4.979849 4.916706 4.749395 2.649893 6.225470 6.994611 6.952642 7.201321 7.144071 7.851320 4.063259 2.194971 1.095619 3.454441 2.159528 3.906178 3.428723 6.538223 6.748778 8.033170 7.996614 6.655218 6.358936 8.007397 7.914754 6.269090 8.816824 8.200737 4.477239 2.304259 0.000000 5.730201 4.968736 2.166347 4.146837 2.751064 4.969240 6.359081 5.400500 7.235472 6.394977 7.532004 2.767573 2.176492 3.439965 1.090621 3.916673 2.181160 3.447290 4.642110 6.407974 6.995694 6.101616 4.659352 6.979537 8.236996 6.955943 6.021686 8.113233 8.304189 4.823729 3.753509 4.356396 0.000000 4.981281 2.894712 4.679879 6.535835 4.664473 7.469459 8.827827 7.852836 9.646789 8.748949 9.941453 5.150290 3.438044 3.904792 2.169824 3.418471 1.094063 2.163873 7.138783 8.796411 9.493975 8.557362 7.033764 9.278179 10.642786 9.228897 8.258737 10.573193 10.638079 7.070699 5.492623 5.000138 2.513740 0.000000 C13H16Cl2N2O 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 0 271.05789999999985 AuxInfo=1/0/N:11,9,10,7,8,15,17,14,6,13,18,16,12,2,1,4,5,3/E:(2,3)(4,5)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,18.1/rA:34ClClO1NNCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s8;s9s10;s3s4s5;s5;s13;s13;s1s14;s15;s2s16s17;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s5;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9342024 0.1075295 0.1009199 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= 11026 NPrTT= 54380 LenC2= 9004 LenP2D= 28427. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 5.00D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 210 210 210 210 210 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1608.38319344732 -1607.66249742411 0.720696023209 -1608.41032976227 -0.747832338160 -1608.72564313127 -0.315313368992 -1608.75518977659 -0.029546645328 -1608.78166139533 -0.026471618734 -1608.78322850111 -0.001567105784 -1608.78339376636 -0.000165265251 -1608.78343622907 -0.000042462703 -1608.78344732296 -0.000011093894 -1608.78345068955 -0.000003366587 -1608.78368567652 -0.000234986974 -1608.78368568029 -0.000000003769 -1608.78368568332 -0.000000003030 -1608.78368627986 -0.000000596539 -1608.78368630895 -0.000000029090 -1608.78368630964 -0.000000000688 -1608.78368630996 -0.000000000318 -1608.78368630997 -0.000000000006 -1608.78368631 19 1.602728967184e+03 -6.702907293315e+03 2.034583015594e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956733. IVT= 177682 IEndB= 177682 NGot= 939524096 MDV= 598571744 LenX= 598571744 LenY= 598519319 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= 26106 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346789256. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.15D-14 1.00D-09 XBig12= 4.46D+02 1.27D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.15D-14 1.00D-09 XBig12= 9.97D+01 2.95D+00. 102 vectors produced by pass 2 Test12= 1.15D-14 1.00D-09 XBig12= 6.34D-01 1.29D-01. 102 vectors produced by pass 3 Test12= 1.15D-14 1.00D-09 XBig12= 1.06D-03 4.23D-03. 68 vectors produced by pass 4 Test12= 1.15D-14 1.00D-09 XBig12= 1.53D-07 5.15D-05. 10 vectors produced by pass 5 Test12= 1.15D-14 1.00D-09 XBig12= 1.34D-11 4.51D-07. 2 vectors produced by pass 6 Test12= 1.15D-14 1.00D-09 XBig12= 2.47D-15 3.94D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 488 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 183.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 280.766 -0.219 167.464 -8.627 -1.240 102.494 426.699 -5.499 339.362 -22.759 -0.951 154.557 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2256.600S 2018-02-10T08:29:52.000+01:00 -100.71035 -100.70545 -18.73850 -14.05291 -14.03216 -10.03887 -9.98041 -9.97402 -9.97176 -9.94488 -9.93059 -9.92610 -9.91305 -9.90784 -9.90743 -9.90013 -9.89752 -9.89432 -9.18931 -9.18437 -7.01540 -7.01048 -7.00124 -7.00072 -6.99627 -6.99581 -0.96954 -0.87855 -0.85269 -0.82750 -0.77772 -0.76380 -0.75044 -0.69297 -0.68146 -0.67879 -0.66326 -0.59546 -0.57994 -0.56119 -0.55605 -0.54036 -0.51995 -0.50659 -0.48732 -0.44610 -0.43885 -0.43137 -0.42234 -0.41207 -0.40612 -0.40118 -0.39439 -0.39159 -0.36834 -0.36505 -0.35313 -0.34830 -0.34232 -0.34150 -0.33734 -0.33368 -0.31689 -0.30828 -0.29826 -0.28705 -0.28144 -0.27568 -0.27097 -0.26278 -0.25875 -0.23154 -0.22494 -0.21921 -0.19734 -0.05572 -0.04951 -0.04387 0.00547 0.01479 0.01744 0.06075 0.08407 0.08921 0.09154 0.09966 0.10260 0.10495 0.11582 0.11797 0.13214 0.14288 0.14543 0.15941 0.16353 0.16928 0.17296 0.17528 0.18401 0.18812 0.19619 0.19913 0.20214 0.20458 0.21440 0.21986 0.22468 0.23261 0.25436 0.25931 0.26528 0.27132 0.28430 0.28598 0.29489 0.30074 0.30857 0.31497 0.32016 0.32452 0.33141 0.33924 0.34376 0.35280 0.35781 0.35801 0.36870 0.37253 0.38396 0.38765 0.38998 0.40160 0.40386 0.40513 0.41335 0.42836 0.43990 0.45349 0.45708 0.47063 0.47920 0.48778 0.49101 0.49847 0.50281 0.52236 0.52525 0.56146 0.58552 0.59657 0.61063 0.61955 0.62095 0.64910 0.65348 0.66622 0.68222 0.68988 0.70543 0.71107 0.71775 0.73610 0.76553 0.78187 0.79219 0.81176 0.83222 0.84252 0.86861 0.88314 0.89624 0.92603 0.93617 0.94893 0.95837 0.97589 0.98114 1.00160 1.02350 1.03749 1.04156 1.07092 1.08755 1.09745 1.10165 1.11180 1.13013 1.14548 1.16636 1.17324 1.18568 1.21215 1.24432 1.28001 1.29481 1.32851 1.35867 1.40125 1.43790 1.44867 1.52695 1.72999 5.85345 5.85628 5.89041 5.89586 5.91857 5.95504 8.74562 8.90337 22.25190 22.39195 22.46074 22.51599 22.55885 22.58573 22.59627 22.62273 22.65024 22.65935 22.67308 22.67593 22.76307 31.46943 31.51953 41.55840 217.64123 217.81632 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 Cl Cl O N N 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 -0.024071 -0.018133 -0.294560 -0.450190 -0.504123 -0.024736 -0.456041 -0.420283 -0.407975 -0.402458 -0.377093 0.283351 0.525575 -0.464475 -0.349103 -0.024085 -0.181007 -0.123648 0.257421 0.217309 0.206209 0.196024 0.244834 0.174236 0.212874 0.208242 0.196075 0.196158 0.204155 0.285132 0.292492 0.247856 0.318639 0.255398 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 Cl Cl O N N C C C C C C C C C C C C C -0.024071 -0.018133 -0.294560 -0.165058 -0.211632 0.232685 -0.032523 0.020575 -0.020865 0.001859 0.023220 0.283351 0.525575 -0.216619 -0.030464 -0.024085 0.074391 -0.123648 0.00000 2.36098442e+00 1.16225660e+00 -1.02800467e-01 2.80766171e+02 -2.18711250e-01 1.67464041e+02 -8.62680684e+00 -1.23966445e+00 1.02494300e+02 -21.0532 -2.8442 0.0016 0.0024 0.0024 8.0865 14.5873 34.4154 50.6032 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -10.3299 33.7947 49.9054 56.5785 76.3473 114.9206 123.3251 171.2458 185.1536 194.7807 199.0551 220.5775 277.3455 302.0226 309.1045 344.7304 361.4846 388.9688 405.9163 432.1089 438.5425 467.8541 474.1487 493.8410 559.2832 591.1600 627.1497 651.2683 666.2286 685.5667 707.2337 764.4942 772.0682 800.0067 830.3207 833.6015 854.3834 857.4870 860.8947 882.5973 919.7662 967.7274 977.0363 993.5404 1008.5452 1035.2326 1046.9603 1060.4848 1088.1854 1115.5213 1122.2073 1142.9904 1150.3552 1156.2389 1205.0301 1240.1347 1244.5590 1259.6825 1271.6158 1290.7536 1301.8021 1325.1391 1329.8073 1334.6232 1343.2059 1350.2308 1356.4928 1370.6997 1393.8726 1455.3143 1459.9034 1463.5493 1466.8526 1470.9686 1475.5587 1484.4335 1498.9500 1578.1372 1606.7849 1642.7309 2945.9887 2969.0071 2970.6074 2979.7359 2984.9262 3027.7427 3030.9541 3034.3990 3040.2182 3045.9421 3057.6921 3141.9169 3163.9853 3199.0010 3528.8324 3545.6996 4.9078 4.9400 5.4782 5.0543 6.3449 5.1932 4.4769 11.2986 4.9048 3.0494 4.9400 3.1061 7.4013 2.4154 2.8369 1.9126 3.0923 2.6218 3.1368 6.4316 3.1274 2.5779 3.0856 3.8754 1.7571 2.2239 2.7647 5.3100 7.2686 3.1171 9.6186 5.2690 1.5219 3.6017 2.1740 1.3286 1.6467 2.3474 2.4025 2.9446 1.4116 2.6932 1.3033 5.4105 2.9209 2.3295 1.4544 2.2332 1.7337 1.0514 2.2111 1.3660 2.1157 1.8334 1.7021 1.3882 1.3695 1.2725 1.3277 2.2481 1.7167 1.5360 1.3598 1.4201 2.4189 1.5402 1.5508 1.3657 5.6998 1.2281 1.3517 1.1045 1.2221 1.8184 1.1618 1.2701 2.3842 5.6740 6.4561 4.3212 1.0681 1.0662 1.0608 1.0637 1.0620 1.0905 1.0912 1.0935 1.1003 1.1015 1.0992 1.0920 1.0910 1.0953 1.0764 1.0771 0.0003 0.0033 0.0080 0.0095 0.0218 0.0404 0.0401 0.1952 0.0991 0.0682 0.1153 0.0890 0.3354 0.1298 0.1597 0.1339 0.2381 0.2337 0.3045 0.7075 0.3544 0.3325 0.4087 0.5569 0.3238 0.4579 0.6407 1.3270 1.9009 0.8632 2.8346 1.8144 0.5345 1.3581 0.8831 0.5439 0.7082 1.0169 1.0491 1.3514 0.7036 1.4860 0.7330 3.1467 1.7505 1.4710 0.9393 1.4798 1.2095 0.7708 1.6406 1.0514 1.6495 1.4441 1.4562 1.2578 1.2498 1.1897 1.2649 2.2068 1.7141 1.5892 1.4168 1.4904 2.5713 1.6544 1.6813 1.5118 6.5247 1.5324 1.6974 1.3939 1.5493 2.3182 1.4903 1.6490 3.1562 8.3258 9.8205 6.8705 5.4618 5.5376 5.5152 5.5646 5.5752 5.8900 5.9063 5.9320 5.9919 6.0212 6.0552 6.3514 6.4348 6.6040 7.8976 7.9784 0.0877 0.0796 3.1267 3.8214 9.1020 0.8511 2.2734 0.5190 1.6870 2.2515 0.8915 0.6423 11.1563 5.3839 4.4487 10.6374 2.3732 6.1999 8.8693 3.5919 9.9191 5.4466 8.9010 11.4941 119.5370 36.2144 0.6022 12.6211 10.4476 6.2304 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