Gaussian 09 GINC-KIMIK2132 CBGUSER 000081175 EM64L-G09RevD.01 11-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 367.10219999999975 0 1 AuxInfo=1/0/N:16,11,17,18,14,15,10,13,24,25,19,12,23,21,22,20,1,2,7,8,6,9,3,4,5/E:(3,4)(5,6)(9,10)(14,15)(17,18)(24,25)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.2,24.1,25.1/rA:41ClClOO1O1NN2N2NCCC3CC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s4s5;s6;s6;s6;s3s10;s12;s12;s11;s14;s15;s7s17s18;s8;s1s20;s2s20;s9;s21s23;s22s23;s10;s10;s11;s11;s13;s13;s14;s15;s16;s16;s16;s17;s18;s3;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29784.inp" -scrdir="/scratch/" chk=000081175.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000081175 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 35 35 16 16 16 14 14 14 14 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 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 4 5 6 6 6 7 7 8 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 16 17 17 18 18 20 20 21 22 23 23 24 25 21 22 13 39 9 9 10 11 12 8 19 20 23 13 26 27 16 28 29 14 15 30 31 17 32 18 33 34 35 36 19 37 19 38 21 22 24 25 24 25 40 41 1.7274 1.7273 1.422 0.9724 1.2548 1.2547 1.4496 1.4495 1.4101 1.2536 1.3983 1.4054 1.42 1.5191 1.0958 1.097 1.5166 1.0968 1.0961 1.3949 1.3948 1.0942 1.0948 1.3948 1.087 1.3949 1.0867 1.0951 1.0952 1.0945 1.3948 1.0869 1.3949 1.0868 1.3943 1.3943 1.3949 1.395 1.3948 1.395 1.0879 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 10 10 11 8 7 4 4 5 6 6 6 13 13 26 6 6 6 16 16 28 6 6 14 3 3 3 10 10 30 12 12 17 12 12 18 11 11 11 34 34 35 14 14 19 15 15 19 7 7 17 8 8 21 1 1 20 2 2 20 9 9 24 21 21 23 22 22 23 3 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 39 11 12 12 19 20 5 23 23 13 26 27 26 27 27 16 28 29 28 29 29 14 15 15 10 30 31 30 31 31 17 32 32 18 33 33 34 35 36 35 36 36 19 37 37 19 38 38 17 18 18 21 22 22 20 24 24 20 25 25 24 25 25 23 40 40 23 41 41 107.5863 119.1348 120.4304 120.4317 110.0088 109.9929 122.0402 118.9758 118.984 110.0047 110.8538 110.2039 110.1337 109.1018 106.4714 110.1431 110.4041 111.7003 109.306 109.36 105.8191 119.9918 120.0134 119.9947 109.4571 108.2341 108.3637 112.4573 110.534 107.6786 120.006 120.9691 119.0216 120.0051 121.0057 118.9869 111.2818 111.2201 110.3273 107.7844 108.0134 108.0825 119.9977 119.428 120.5741 119.9946 119.4375 120.5677 119.9843 120.0138 120.0019 119.9792 119.9446 120.0762 121.4711 118.5565 119.9723 121.5139 118.5314 119.9547 119.983 120.0209 119.9961 119.9964 118.8819 121.1217 120.0043 118.8888 121.1069 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 39 39 39 11 11 11 12 12 12 10 10 10 12 12 12 10 10 11 11 19 8 8 7 7 4 4 5 5 6 6 6 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 6 6 15 15 6 6 14 14 12 12 32 32 12 12 33 33 14 14 37 37 15 15 38 38 8 8 22 22 8 8 21 21 1 1 20 20 2 2 20 20 9 9 25 25 9 9 24 24 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 13 13 13 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 8 19 19 20 20 23 23 23 23 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25 10 30 31 13 26 27 13 26 27 16 28 29 16 28 29 14 15 14 15 20 17 18 21 22 24 25 24 25 3 30 31 3 30 31 3 30 31 34 35 36 34 35 36 34 35 36 17 32 17 32 18 33 18 33 19 37 19 37 19 38 19 38 7 18 7 18 7 17 7 17 1 24 1 24 2 25 2 25 23 40 23 40 23 41 23 41 21 40 21 40 22 41 22 41 58.4197 -178.6967 -62.1936 -119.2266 118.7222 1.1095 61.4072 -60.6441 -178.2568 -90.2616 30.5468 148.0027 89.1047 -150.0869 -32.6311 -120.6437 59.2722 59.9983 -120.0858 179.9923 90.0061 -89.9408 89.9998 -89.9276 0.0004 179.9401 179.982 -0.0783 58.466 -61.8724 177.7489 -179.0564 60.6052 -59.7735 -62.5338 177.1278 56.7492 -61.3139 58.8763 178.8045 177.2213 -62.5885 57.3397 61.8016 -178.0082 -58.08 179.921 0.5965 0.0051 -179.3195 -179.9123 0.6454 0.0036 -179.4387 -0.0143 -179.9034 179.3234 -0.5657 -0.0031 -179.8308 179.4505 -0.3773 -179.932 0.0148 -0.0443 179.9026 179.9407 -0.0062 -0.2335 179.8196 -0.0172 -179.9309 179.9102 -0.0036 -0.0854 179.9257 179.9873 -0.0016 -179.9144 0.0542 0.0018 179.9704 -179.9807 0.0213 0.0085 -179.9895 179.9447 -0.0231 0.0051 -179.9628 -179.9499 0.0481 -0.0102 179.9877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 215 246 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18145 NPrTT= 91522 LenC2= 13619 LenP2D= 41610. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 2.99D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 215 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00263 0.00399 0.00556 0.00677 0.00916 0.01159 0.01222 0.01427 0.01695 0.01868 0.01940 0.02063 0.02099 0.02122 0.02125 0.02144 0.02155 0.02157 0.02157 0.02159 0.02161 0.02164 0.02167 0.02193 0.02207 0.02321 0.02511 0.02771 0.04239 0.04673 0.05142 0.05444 0.05582 0.05606 0.05717 0.05908 0.06196 0.09716 0.09759 0.10086 0.11591 0.12271 0.12825 0.13830 0.14734 0.15352 0.15934 0.15979 0.16005 0.16009 0.16070 0.16077 0.16123 0.16321 0.17637 0.20719 0.21789 0.22077 0.22124 0.22779 0.23348 0.23477 0.24181 0.24492 0.24780 0.24982 0.25010 0.25024 0.25104 0.25376 0.25712 0.27133 0.27710 0.29345 0.30459 0.30835 0.30985 0.32792 0.33784 0.33967 0.34142 0.34188 0.34219 0.34272 0.34310 0.34384 0.34487 0.35047 0.35055 0.35080 0.35179 0.35212 0.35353 0.37920 0.39388 0.40538 0.41405 0.42151 0.42243 0.42551 0.42730 0.44504 0.44757 0.45848 0.46392 0.46421 0.46498 0.46592 0.47226 0.48009 0.49174 0.51639 0.52466 0.53609 0.75846 0.81519 0.84649 RFO step: Lambda=-1.60896435D-07. 1 2 0.00107403 0.00000066 0.00000029 0.00000003 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 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 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 3.43278 3.42647 2.77932 1.87208 2.44675 2.44663 2.78588 2.80501 2.62633 2.48508 2.66071 2.65404 2.78324 2.92444 2.08948 2.09202 2.92011 2.08459 2.08608 2.72788 2.71958 2.08194 2.09989 2.63246 2.06553 2.64042 2.06513 2.08589 2.08875 2.08865 2.70326 2.06859 2.69169 2.06908 2.71134 2.70764 2.64676 2.63872 2.66760 2.67146 2.06423 2.06360 1.90798 2.03372 2.11958 2.12989 2.01064 2.06103 2.16509 2.05966 2.05843 1.98864 1.91416 1.88787 1.90780 1.90401 1.85666 1.97634 1.86778 1.90468 1.93101 1.93263 1.84573 2.11121 2.12195 2.05003 1.95964 1.83030 1.94136 1.92521 1.90817 1.89722 2.11776 2.09455 2.07076 2.10872 2.10636 2.06793 1.94482 1.93931 1.92253 1.88110 1.89026 1.88383 2.10504 2.10962 2.06851 2.11509 2.10995 2.05814 2.19321 2.02028 2.06969 2.20402 2.05003 2.02091 2.11078 2.03486 2.13655 2.06299 2.06496 2.15488 2.07738 2.07822 2.12758 2.07043 2.12480 2.08795 2.05589 2.13211 2.09518 1.34978 -2.84270 -0.79495 -1.58780 2.55065 0.53259 1.55531 -0.58942 -2.60748 -1.60358 0.52882 2.51841 1.53648 -2.61430 -0.62471 3.02666 -0.11334 -0.11333 3.02986 -3.01400 0.03786 -3.10885 0.79688 -2.48859 -0.00394 3.13989 3.13617 -0.00318 1.17566 -0.85887 -2.94421 -2.95933 1.28934 -0.79601 -0.93576 -2.97029 1.22756 -1.05672 1.04138 3.12811 3.12974 -1.05535 1.03138 1.08909 -3.09599 -1.00926 -3.13364 -0.00843 0.00642 3.13163 3.13209 -0.03008 -0.00796 3.11306 0.00114 3.13793 -3.12429 0.01250 0.00199 3.13796 -3.11948 0.01650 3.12909 -0.00725 -0.00781 3.13903 -3.13115 0.00571 0.01590 -3.13043 -0.09917 2.99278 -3.09898 -0.00703 0.14993 -3.02090 -3.12039 -0.00804 3.10918 -0.03709 0.01519 -3.13107 3.12631 -0.01163 0.01399 -3.12395 3.13502 -0.00200 -0.00888 3.13728 3.13404 -0.01112 -0.00524 3.13278 0.00000 0.00000 -0.00001 0.00001 -0.00009 -0.00009 -0.00004 -0.00003 -0.00001 -0.00005 -0.00003 0.00004 0.00004 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00002 -0.00002 -0.00006 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00004 0.00001 -0.00001 -0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00009 0.00011 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00010 -0.00013 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00005 -0.00003 -0.00002 0.00003 -0.00004 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00005 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 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0.00003 0.00002 -0.00004 0.00002 0.00002 0.00000 0.00003 0.00007 -0.00004 -0.00003 0.00007 -0.00007 -0.00001 0.00002 0.00005 -0.00007 0.00005 -0.00009 0.00003 0.00003 -0.00010 0.00007 -0.00035 -0.00032 -0.00033 0.00050 0.00033 0.00026 0.00082 0.00065 0.00058 0.00093 0.00098 0.00093 0.00061 0.00066 0.00061 -0.00048 -0.00008 -0.00014 0.00025 0.00093 0.00010 0.00041 -0.00059 -0.00019 -0.00007 -0.00007 -0.00003 -0.00004 -0.00007 -0.00006 -0.00007 -0.00003 -0.00002 -0.00003 0.00007 0.00009 0.00007 -0.00063 -0.00065 -0.00066 -0.00070 -0.00072 -0.00073 -0.00056 -0.00058 -0.00059 0.00018 -0.00016 -0.00020 -0.00054 -0.00018 -0.00031 0.00020 0.00007 0.00013 -0.00002 0.00046 0.00032 -0.00014 -0.00005 0.00000 0.00009 0.00027 -0.00005 0.00040 0.00009 -0.00023 0.00006 -0.00032 -0.00003 0.00026 0.00036 -0.00014 -0.00004 -0.00029 -0.00027 0.00007 0.00009 0.00007 0.00001 -0.00003 -0.00009 -0.00005 -0.00004 -0.00007 -0.00006 0.00004 0.00011 0.00005 0.00011 0.00000 0.00000 0.00000 -0.00001 -0.00003 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0.00077 0.00066 0.00059 0.00106 0.00107 0.00104 0.00081 0.00083 0.00080 -0.00018 0.00005 0.00007 0.00031 0.00108 -0.00008 0.00016 -0.00064 -0.00017 -0.00012 -0.00012 0.00001 0.00002 -0.00032 -0.00036 -0.00044 -0.00039 -0.00042 -0.00050 -0.00026 -0.00030 -0.00037 -0.00068 -0.00067 -0.00070 -0.00067 -0.00067 -0.00070 -0.00059 -0.00058 -0.00061 0.00006 -0.00025 -0.00017 -0.00047 -0.00015 -0.00029 0.00008 -0.00006 0.00015 -0.00003 0.00045 0.00027 0.00004 -0.00007 0.00017 0.00006 0.00021 -0.00003 0.00039 0.00014 -0.00028 -0.00006 -0.00018 0.00004 0.00041 0.00038 -0.00005 -0.00008 -0.00034 -0.00033 0.00010 0.00011 -0.00001 -0.00005 0.00000 -0.00003 -0.00005 -0.00006 -0.00006 -0.00007 0.00005 0.00009 0.00005 0.00008 -0.00003 -0.00002 -0.00002 -0.00001 3.43275 3.42644 2.77927 1.87206 2.44663 2.44651 2.78578 2.80494 2.62630 2.48503 2.66070 2.65414 2.78326 2.92439 2.08944 2.09204 2.92002 2.08462 2.08600 2.72781 2.71949 2.08192 2.09987 2.63246 2.06549 2.64040 2.06513 2.08587 2.08873 2.08864 2.70321 2.06857 2.69162 2.06905 2.71126 2.70754 2.64677 2.63872 2.66756 2.67143 2.06423 2.06359 1.90796 2.03360 2.11939 2.13020 2.01059 2.06090 2.16511 2.05966 2.05841 1.98863 1.91401 1.88792 1.90798 1.90384 1.85676 1.97635 1.86776 1.90477 1.93103 1.93259 1.84567 2.11146 2.12161 2.05012 1.95955 1.83032 1.94131 1.92531 1.90819 1.89723 2.11768 2.09470 2.07069 2.10869 2.10633 2.06799 1.94486 1.93936 1.92254 1.88105 1.89025 1.88377 2.10506 2.10960 2.06851 2.11508 2.10992 2.05818 2.19326 2.02021 2.06970 2.20416 2.04997 2.02089 2.11089 2.03475 2.13655 2.06304 2.06487 2.15492 2.07739 2.07826 2.12753 2.07046 2.12474 2.08797 2.05590 2.13206 2.09523 1.34935 -2.84304 -0.79530 -1.58727 2.55106 0.53294 1.55608 -0.58877 -2.60690 -1.60253 0.52989 2.51945 1.53729 -2.61347 -0.62391 3.02647 -0.11329 -0.11326 3.03017 -3.01292 0.03778 -3.10869 0.79624 -2.48877 -0.00407 3.13977 3.13618 -0.00316 1.17533 -0.85923 -2.94465 -2.95971 1.28891 -0.79651 -0.93602 -2.97058 1.22718 -1.05739 1.04071 3.12742 3.12907 -1.05602 1.03069 1.08851 -3.09658 -1.00987 -3.13358 -0.00868 0.00625 3.13115 3.13194 -0.03036 -0.00789 3.11300 0.00129 3.13790 -3.12384 0.01277 0.00202 3.13789 -3.11931 0.01656 3.12930 -0.00728 -0.00742 3.13917 -3.13143 0.00564 0.01572 -3.13038 -0.09876 2.99317 -3.09904 -0.00711 0.14959 -3.02123 -3.12029 -0.00793 3.10916 -0.03713 0.01520 -3.13110 3.12626 -0.01169 0.01393 -3.12402 3.13508 -0.00191 -0.00883 3.13737 3.13402 -0.01114 -0.00526 3.13277 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000126 0.000022 0.005231 0.001074 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.917127e-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 1 2 3 3 4 5 6 6 6 7 7 8 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 16 17 17 18 18 20 20 21 22 23 23 24 25 21 22 13 39 9 9 10 11 12 8 19 20 23 13 26 27 16 28 29 14 15 30 31 17 32 18 33 34 35 36 19 37 19 38 21 22 24 25 24 25 40 41 1.8165 1.8132 1.4708 0.9907 1.2948 1.2947 1.4742 1.4843 1.3898 1.315 1.408 1.4045 1.4728 1.5475 1.1057 1.1071 1.5453 1.1031 1.1039 1.4435 1.4391 1.1017 1.1112 1.393 1.093 1.3972 1.0928 1.1038 1.1053 1.1053 1.4305 1.0946 1.4244 1.0949 1.4348 1.4328 1.4006 1.3964 1.4116 1.4137 1.0923 1.092 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 13 10 10 11 8 7 4 4 5 6 6 6 13 13 26 6 6 6 16 16 28 6 6 14 3 3 3 10 10 30 12 12 17 12 12 18 11 11 11 34 34 35 14 14 19 15 15 19 7 7 17 8 8 21 1 1 20 2 2 20 9 9 24 21 21 23 22 22 23 3 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 39 11 12 12 19 20 5 23 23 13 26 27 26 27 27 16 28 29 28 29 29 14 15 15 10 30 31 30 31 31 17 32 32 18 33 33 34 35 36 35 36 36 19 37 37 19 38 38 17 18 18 21 22 22 20 24 24 20 25 25 24 25 25 23 40 40 23 41 41 109.3192 116.5234 121.4428 122.0338 115.2012 118.0883 124.0503 118.0101 117.9396 113.9404 109.6732 108.1671 109.3086 109.0919 106.3789 113.236 107.0158 109.1303 110.639 110.7318 105.7525 120.9635 121.5785 117.4579 112.2792 104.8684 111.2317 110.3064 109.3302 108.7029 121.3388 120.0088 118.6459 120.821 120.6854 118.4835 111.4302 111.1143 110.1527 107.7791 108.3037 107.9354 120.6099 120.8725 118.5171 121.1855 120.8911 117.9227 125.6614 115.7534 118.5845 126.2811 117.4583 115.7894 120.9386 116.5889 122.4153 118.2009 118.3132 123.4654 119.0249 119.0735 121.9014 118.6267 121.7419 119.6309 117.7939 122.161 120.0448 -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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 39 39 39 11 11 11 12 12 12 10 10 10 12 12 12 10 10 11 11 19 8 8 7 7 4 4 5 5 6 6 6 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 6 6 15 15 6 6 14 14 12 12 32 32 12 12 33 33 14 14 37 37 15 15 38 38 8 8 22 22 8 8 21 21 1 1 20 20 2 2 20 20 9 9 25 25 9 9 24 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 13 13 13 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 8 19 19 20 20 23 23 23 23 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 10 30 31 13 26 27 13 26 27 16 28 29 16 28 29 14 15 14 15 20 17 18 21 22 24 25 24 25 3 30 31 3 30 31 3 30 31 34 35 36 34 35 36 34 35 36 17 32 17 32 18 33 18 33 19 37 19 37 19 38 19 38 7 18 7 18 7 17 7 17 1 24 1 24 2 25 2 25 23 40 23 40 23 41 23 41 21 40 21 40 22 41 22 77.3365 -162.8747 -45.5474 -90.9743 146.1415 30.5151 89.1128 -33.7714 -149.3978 -91.8786 30.2992 144.2943 88.0338 -149.7885 -35.7933 173.4147 -6.4937 -6.4934 173.5982 -172.6895 2.1692 -178.124 45.6578 -142.5859 -0.2259 179.9025 179.6894 -0.1822 67.3601 -49.2095 -168.6909 -169.5568 73.8735 -45.6079 -53.6152 -170.1848 70.3338 -60.5453 59.6668 179.2277 179.3208 -60.4671 59.0938 62.4005 -177.3874 -57.8264 -179.5442 -0.4831 0.3679 179.429 179.4554 -1.7235 -0.4561 178.365 0.0651 179.7901 -179.0085 0.7165 0.1138 179.7918 -178.7328 0.9452 179.2839 -0.4153 -0.4475 179.8533 -179.4018 0.3269 0.911 -179.3603 -5.6821 171.4738 -177.5587 -0.4027 8.5903 -173.085 -178.7852 -0.4605 178.1427 -2.125 0.8705 -179.3972 179.1244 -0.6663 0.8015 -178.9892 179.6235 -0.1147 -0.5088 179.7531 179.5675 -0.6372 -0.3003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 367.10219999999975 AuxInfo=1/0/N:16,11,17,18,14,15,10,13,24,25,19,12,23,21,22,20,1,2,7,8,6,9,3,4,5/E:(3,4)(5,6)(9,10)(14,15)(17,18)(24,25)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.2,24.1,25.1/rA:41ClClOO1O1NN2N2NCCC3CC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s4s5;s6;s6;s6;s3s10;s12;s12;s11;s14;s15;s7s17s18;s8;s1s20;s2s20;s9;s21s23;s22s23;s10;s10;s11;s11;s13;s13;s14;s15;s16;s16;s16;s17;s18;s3;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.450647 0.000000 8.223695 9.114864 0.000000 5.206376 6.251066 13.038034 0.000000 6.251068 5.207125 13.274997 2.195260 0.000000 7.882700 7.882841 2.817191 12.352929 12.353482 0.000000 3.423477 3.423364 6.893321 6.841463 6.841920 5.598160 0.000000 3.009253 3.009497 7.002704 6.317936 6.318404 6.140015 1.253565 0.000000 5.122842 5.123036 12.509415 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4.624088 12.403320 2.767304 3.646530 9.907935 4.384153 3.798385 2.485848 10.773718 10.729752 8.536188 11.435542 7.835844 7.956855 10.974490 6.478846 6.617000 5.722417 2.484903 1.400605 2.811025 1.411633 0.000000 4.644706 2.763914 12.434227 3.649505 2.767922 10.103566 4.767762 3.730572 2.488217 11.171464 10.699332 8.750123 11.705502 7.800814 8.425561 11.063682 6.419848 7.157178 6.000306 2.491847 2.829906 1.396353 1.413677 2.469893 0.000000 7.989325 9.639466 3.440788 13.070408 13.536375 2.119777 6.221194 7.240690 12.662450 1.105707 3.382486 2.655156 2.179238 4.043778 2.603287 4.007349 4.990286 3.918536 4.961903 8.493986 8.935904 9.646620 11.228844 10.317615 10.947051 0.000000 9.417536 10.482067 2.710116 14.396635 14.712684 2.101571 7.468177 8.325775 13.909845 1.107051 2.573878 3.336644 2.177427 4.510245 3.925710 3.081847 5.748792 5.304708 6.104816 9.660410 10.239264 10.707431 12.455859 11.633108 12.052958 1.771581 0.000000 9.913747 9.675647 2.584741 14.451115 14.404251 2.092485 7.506000 8.079087 13.777231 2.555113 1.103120 3.335019 3.058967 3.925774 4.506395 2.192340 5.304104 5.746281 6.106269 9.481675 10.344160 10.275678 12.310568 11.724066 11.662422 3.599943 2.380611 0.000000 8.873688 8.063074 3.765587 13.088226 12.890416 2.120350 6.325098 6.695858 12.338468 3.366626 1.103908 2.675038 3.988407 2.628819 4.056720 2.194111 3.940231 5.003298 4.984887 8.093394 9.072108 8.766505 10.884136 10.416242 10.147594 4.211973 3.607161 1.759738 0.000000 8.813443 9.251838 2.051453 13.472445 13.617266 2.730451 6.416086 7.406822 12.898248 2.189075 3.742059 3.136192 1.101716 4.391415 3.039635 5.082595 5.264034 4.207517 5.211107 8.679488 9.382675 9.605954 11.451298 10.753438 10.946971 2.612823 3.089573 3.599928 4.093716 0.000000 9.831814 10.892831 2.140470 14.748629 15.074091 3.464664 7.765990 8.825830 14.273170 2.183606 4.363959 4.245706 1.111212 5.632381 4.137692 5.409126 6.618240 5.409360 6.548011 10.082961 10.640882 11.118417 12.835032 12.015518 12.442614 2.420816 2.577297 3.980046 5.055752 1.798249 0.000000 7.075264 6.399749 5.347110 11.141974 10.988868 2.716336 4.662744 4.856141 10.409946 4.182714 2.573299 2.203800 5.084189 1.093029 3.462145 2.938089 2.143632 3.914689 3.434507 6.226895 7.185335 6.929183 8.968939 8.499927 8.283956 4.595789 4.662395 3.606651 2.062109 4.934397 6.096132 0.000000 6.490898 8.100707 4.281824 11.426521 11.860302 2.735723 4.544191 5.695809 10.997944 2.588296 4.211793 2.206936 2.965436 3.466872 1.092821 5.098516 3.925355 2.145455 3.435417 6.874871 7.323212 8.025095 9.573086 8.692636 9.297807 2.052457 3.623107 4.668922 4.611862 2.532147 3.347412 4.386889 0.000000 8.309826 8.625215 5.408437 12.732558 12.829037 2.821301 6.467880 6.779687 12.145409 3.875494 2.202856 3.203245 5.190932 3.012052 4.483476 1.103803 4.156157 5.314844 5.205116 8.085764 8.794027 8.940013 10.738685 10.097667 10.231601 4.280997 3.766890 3.115444 2.571218 5.540713 6.023860 2.435194 5.076260 0.000000 9.447198 10.173224 4.648768 14.163880 14.380707 2.810515 7.655835 8.178141 13.637254 3.198728 2.200018 3.791929 4.511290 4.215064 4.915662 1.105317 5.492749 6.044949 6.314941 9.505826 10.134265 10.452970 12.214317 11.475560 11.765434 3.691678 2.610358 2.553211 3.115199 5.186425 5.148824 3.851811 5.145951 1.784710 0.000000 10.027671 9.794069 5.093917 14.353563 14.300260 3.474992 7.970230 8.257831 13.695104 4.305788 2.187753 4.317910 5.347737 4.263737 5.687208 1.105269 5.537093 6.691229 6.655709 9.600330 10.420355 10.341100 12.281641 11.727207 11.659365 5.028812 3.895423 2.529938 2.523755 5.870578 6.187494 3.495292 6.134422 1.790612 1.787668 0.000000 5.164546 4.124559 7.254790 8.725946 8.510452 4.631557 2.779941 2.515253 7.947368 5.947328 4.960622 3.469790 6.727874 2.168812 3.927428 5.292279 1.094648 3.440464 2.177103 3.822649 4.892263 4.467738 6.512367 6.143250 5.810081 6.023930 6.658246 5.973012 4.432311 6.263019 7.649924 2.478836 5.019609 4.545371 6.083728 5.879623 0.000000 4.317352 6.434880 6.526477 9.071504 9.591476 4.638070 2.566608 3.874106 8.686535 4.966300 5.962230 3.464838 5.335102 3.916355 2.173021 6.710466 3.437530 1.094910 2.165251 4.786859 5.076066 6.008683 7.304521 6.391397 7.162668 4.416436 5.979406 6.659945 6.037401 4.646422 5.737757 5.009089 2.480695 6.331822 6.953375 7.716941 4.329941 0.000000 11.221121 11.395611 0.990660 15.964198 16.038311 3.619707 8.849207 9.691607 15.354495 2.833172 3.666543 4.814281 2.026962 5.905649 5.347584 4.727491 7.141330 6.690674 7.507514 11.050721 11.816668 11.925900 13.885864 13.211962 13.307798 3.737798 2.651631 2.773681 4.271004 2.870874 2.331215 5.963656 4.941208 5.643936 4.595022 5.130942 8.010645 7.296171 0.000000 2.874128 5.716086 13.076892 2.424531 3.973175 10.554569 5.128273 4.706212 2.687686 11.335117 11.437622 9.199557 12.032809 8.589377 8.537962 11.624660 7.271749 7.204104 6.439876 3.480223 2.182819 3.903079 2.170410 1.092345 3.450267 10.792568 12.174712 12.434515 11.201455 11.380731 12.543653 9.287096 9.199711 10.733208 12.049177 12.415145 7.008153 6.878269 13.857524 0.000000 5.736015 2.916102 13.121606 3.983378 2.434161 10.870878 5.692867 4.606361 2.697904 11.987194 11.383652 9.541427 12.473795 8.529566 9.288697 11.770151 7.175706 8.054516 6.864966 3.486155 3.921672 2.183030 2.176421 3.452539 1.092010 11.826738 12.867591 12.327859 10.755639 11.692938 13.247985 8.934989 10.180020 10.952533 12.528588 12.300730 6.487582 8.097398 14.011297 4.340022 0.000000 0.4770270 0.0597198 0.0563491 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= 274 274 274 274 274 MxSgAt= 41 MxSgA2= 41. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18145 NPrTT= 91522 LenC2= 13213 LenP2D= 40179. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 3.82D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 271 271 271 273 273 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1981.82217001797 -1980.80233188865 1.019838129328 -1979.04456191201 1.757769976640 -1979.04476798479 -0.000206072787 -1971.40488812591 7.639879858885 -1972.21906097908 -0.814172853175 -1972.70499874334 -0.485937764255 -1981.95216285150 -9.247164108163 -1980.04171239317 1.910450458330 -1978.77264343112 1.269068962051 -1982.23888932030 -3.466245889184 -1982.34377611291 -0.104886792604 -1982.33491156193 0.008864550973 -1982.34610040009 -0.011188838154 -1982.35466197625 -0.008561576158 -1982.35483255615 -0.000170579905 -1982.35485815141 -0.000025595255 -1982.35486201266 -0.000003861256 -1982.35486261757 -0.000000604907 -1982.35486280418 -0.000000186610 -1982.35486284024 -0.000000036056 -1982.35486285136 -0.000000011123 -1982.35486285367 -0.000000002312 -1982.35486285410 -0.000000000424 -1982.35486285513 -0.000000001035 -1982.35486285579 -0.000000000657 -1982.35486285578 0.000000000003 -1982.35486285576 0.000000000029 -1982.35486286 28 1.976878839885e+03 -9.376729446734e+03 3.061492007523e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1006072592. IVT= 289216 IEndB= 289216 NGot= 4160749568 MDV= 3168042277 LenX= 3168042277 LenY= 3167953032 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= 44551 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.03827538e+00 -4.97498550e-01 -1.13884653e-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 17 17 8 8 8 7 7 7 7 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 0.020350967 0.031159551 0.005037685 0.019682532 -0.031183982 -0.008348461 -0.012113212 0.030918635 0.002210440 -0.016630922 0.047038899 0.011767990 -0.017904524 -0.047364252 -0.008519934 0.005561040 0.005788326 0.001968648 0.008905483 -0.008676610 0.035151524 -0.016794611 0.008439339 -0.036185289 -0.004626822 -0.000012051 0.000557457 -0.010174688 -0.009747822 0.000663772 0.000755502 0.002392916 0.001242640 0.024619690 -0.000413663 -0.002712928 0.002408076 -0.012506900 -0.013029075 -0.007621724 0.011767161 0.007167843 -0.008439507 -0.010797670 -0.004358712 0.006198107 -0.005185059 0.011128338 -0.000292257 0.012587669 0.006389354 -0.002017707 -0.013563580 -0.002710564 0.029800829 -0.002082705 0.006667174 -0.007088389 0.001385238 -0.005901785 -0.026331469 -0.018594703 -0.003582541 -0.026067398 0.019481767 0.004501002 0.031030546 0.000226778 -0.003130330 -0.002266640 0.016932952 0.003025523 -0.002705422 -0.016575431 -0.004204008 -0.000565001 -0.010673007 -0.006421294 0.006075370 0.000302920 0.003505560 0.005411222 0.004012875 -0.003753455 -0.005252869 0.004867495 0.001933587 -0.004922278 0.001843276 0.002788651 0.002465085 -0.009408247 -0.011222915 0.004568398 0.002976017 -0.001784286 0.004444512 -0.003577132 -0.000982756 -0.005486084 -0.002024690 0.001938893 0.003326140 -0.004389549 -0.003767626 0.005570161 0.000029349 0.007729159 -0.004583494 0.004036700 0.000819575 -0.004856580 -0.004169094 -0.000080873 0.015406868 0.004969470 0.003063681 -0.004889873 0.001264822 0.001001788 -0.004949059 -0.001476008 0.000436546 0.047364252 0.012907779 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1982.42945470791 -1982.42948597362 -0.000031265710 -1982.42948339741 0.000002576216 -1982.42971707363 -0.000233676224 -1982.42971307586 0.000003997768 -1982.42971759874 -0.000004522884 -1982.42971739362 0.000000205122 -1982.42971761141 -0.000000217792 -1982.42971775142 -0.000000140004 -1982.42971775413 -0.000000002716 -1982.42971775436 -0.000000000229 -1982.42971775438 -0.000000000016 -1982.42971775439 -0.000000000010 -1982.42971775 13 1.974939248299e+03 -9.219039205172e+03 2.984351988121e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1006072592. IVT= 289216 IEndB= 289216 NGot= 4160749568 MDV= 3168042277 LenX= 3168042277 LenY= 3167953032 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= 44551 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.713264 -100.712964 -18.791338 -18.791262 -18.790270 -14.202957 -14.060121 -14.055950 -14.046764 -9.990267 -9.987872 -9.982527 -9.979451 -9.978055 -9.976968 -9.968978 -9.958114 -9.944028 -9.942635 -9.942195 -9.928983 -9.927845 -9.926785 -9.926382 -9.913484 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16.516489 16.580571 16.570624 16.515613 16.508466 34.848848 34.897851 57.410537 57.413008 57.408262 57.407302 57.411029 57.405769 57.405777 57.407467 57.386086 57.389933 57.383539 57.395565 57.399615 57.400913 57.384447 57.383116 80.067291 80.092087 80.069363 80.042353 105.852439 105.851864 105.838230 561.908721 561.994797 1.974939248299D+03 PT12699.800S 2017-06-11T14:51:17.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Cl Cl O O O N N N N 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 0.051516 0.049054 -0.400948 -0.192411 -0.192651 -0.195653 -0.053255 -0.044691 0.021085 -0.469371 -0.402091 0.528777 -0.338192 -0.368903 -0.387128 -0.658074 -0.402265 -0.407376 0.342678 0.673268 -0.342873 -0.341499 0.479672 -0.430977 -0.431409 0.211442 0.218853 0.201948 0.231748 0.239981 0.200727 0.259829 0.247546 0.229573 0.214508 0.211501 0.243637 0.242359 0.331250 0.314542 0.314272 0.00000 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5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 0.74384 1.22400 0.97490 1.00974 1.09488 0.92137 1.79822 1.79152 1.79747 0.22739 0.22837 0.22789 0.86850 0.77846 0.85443 0.84940 0.75461 0.85810 0.74384 1.22400 0.97482 1.00995 1.09365 0.92428 1.80018 1.79172 1.79533 0.22728 0.22828 0.22812 0.89306 0.78198 0.82643 0.88948 0.74978 0.82574 1.13237 0.85948 0.94830 0.90970 0.99995 1.18097 1.25046 0.22670 0.43593 0.48409 1.13276 0.85883 0.99092 0.92943 1.29355 0.99275 0.99933 0.41502 0.28359 0.31809 1.13276 0.85883 0.99095 0.92957 1.23099 1.00183 1.05270 0.38119 0.28820 0.34698 1.15914 0.83111 0.81350 0.72990 0.94864 0.94890 1.18154 0.02775 0.06643 0.42633 1.16001 0.82992 0.91057 0.84115 0.95068 1.08055 0.79531 0.06386 0.15440 0.26671 1.15981 0.83017 0.89066 0.82084 0.92493 1.07063 0.88404 0.05667 0.18582 0.29106 1.15965 0.83048 0.89309 0.64534 1.00036 0.95078 0.96067 0.17565 0.14070 0.22855 1.17431 0.81422 0.73481 0.63890 0.88753 0.84815 0.90700 0.18454 0.15381 0.10532 1.17432 0.81425 0.73467 0.64138 0.92739 0.80073 0.90680 0.19810 0.10253 0.09317 1.17444 0.81407 0.77138 0.32258 0.83786 0.94125 0.77723 -0.10065 -0.16578 0.16735 1.17443 0.81427 0.74539 0.60414 0.87449 0.82729 0.87666 0.19279 0.09753 0.11081 1.17432 0.81406 0.74753 0.54123 0.92020 0.91141 0.80237 0.02772 0.11911 0.26418 1.17430 0.81412 0.74563 0.52652 0.92640 0.89974 0.81567 0.07204 0.09209 0.27199 1.17425 0.81438 0.72574 0.68287 0.92860 0.91864 0.86158 0.23032 0.20857 0.11462 1.17439 0.81399 0.75472 0.56894 0.93698 0.93191 0.73775 0.04396 0.12595 0.20736 1.17443 0.81396 0.75725 0.57402 0.92977 0.93446 0.73413 0.06758 0.15546 0.21699 1.17433 0.81406 0.76620 0.35763 0.84453 0.92288 0.83382 0.00025 -0.05459 0.21228 1.17435 0.81392 0.76757 0.30720 0.86857 0.87067 0.84587 0.00890 -0.16725 0.03978 1.17445 0.81393 0.74057 0.70385 0.89639 0.80451 0.84097 0.03959 0.03191 0.14452 1.17446 0.81386 0.74018 0.74193 0.92287 0.80688 0.81285 0.04690 0.04523 0.15022 1.17437 0.81403 0.76764 0.35182 0.77918 0.91840 0.88460 -0.06756 -0.12477 0.06470 1.17435 0.81402 0.75367 0.54792 0.90655 0.88837 0.83271 0.10682 0.18273 0.19371 1.17434 0.81403 0.75283 0.54602 0.91966 0.88694 0.82439 0.13254 0.17112 0.18776 0.51239 0.25928 0.51372 0.24922 0.51318 0.23775 0.51548 0.25116 0.51417 0.23605 0.51313 0.28459 0.51673 0.24663 0.51781 0.25278 0.51032 0.25012 0.51002 0.27477 0.50815 0.26612 0.50884 0.21201 0.51115 0.23109 0.48986 0.16987 0.50125 0.18753 0.50135 0.18643 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 Cl Cl O O O N N N N 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 -0.003080 -0.007929 -0.427958 -0.214270 -0.213997 -0.133232 -0.053155 -0.114628 0.014731 -0.448579 -0.393323 0.460284 -0.317802 -0.322130 -0.338504 -0.659557 -0.295959 -0.358057 0.128600 0.470415 -0.190706 -0.255364 0.437607 -0.400840 -0.409633 0.228326 0.237051 0.249069 0.233361 0.249781 0.202281 0.236639 0.229414 0.239566 0.215215 0.225731 0.279152 0.257763 0.340275 0.311227 0.312218 0.00000 6.04529623e+00 -4.28094651e-01 4.26718018e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 15.3656 -1.0881 1.0846 15.4422 -155.4768 -151.6633 -167.7146 -8.9574 13.8263 5.3080 2.8081 6.6216 -9.4297 -8.9574 13.8263 5.3080 1068.6824 14.5426 5.3736 80.9246 -66.7857 5.1292 -17.2976 8.6234 -8.3494 10.6337 -20996.5396 -1775.8402 -1185.7545 -174.7005 1160.1017 279.6275 184.9577 629.7060 166.9858 -3450.1316 -3862.5095 -483.2488 231.3576 146.1591 91.3355 0 -1982.4297178 5.261E-9 2.532E-5 2.0877542,4.9229774,-7.0107316,-6.6596167,10.2794858,3.9463724 C01 [X(C16H16Cl2N4O3)] 6.0452962 -0.4280947 0.426718 @ -0.000018978 -0.000006650 0.000005316 -0.000005610 0.000002396 -0.000000349 -0.000013305 -0.000005516 0.000000717 0.000037525 0.000054330 -0.000053677 0.000049603 -0.000064320 0.000032271 0.000016428 0.000012865 -0.000007988 0.000005718 0.000046832 -0.000029779 0.000056021 -0.000024175 -0.000047341 -0.000130236 -0.000000461 0.000027207 -0.000036646 -0.000011805 0.000002065 -0.000022765 -0.000037835 0.000004185 -0.000069156 0.000010727 -0.000006142 0.000003685 0.000010014 0.000001773 0.000024939 -0.000004924 -0.000019489 0.000056985 0.000012417 0.000018738 -0.000004684 -0.000001449 -0.000025754 0.000008714 -0.000015029 -0.000014247 -0.000008284 0.000018429 0.000006624 -0.000026373 -0.000004034 0.000033975 -0.000050764 -0.000001593 0.000054577 0.000020983 0.000024340 -0.000030713 0.000020587 -0.000042864 0.000012752 0.000056872 -0.000011537 -0.000005139 -0.000028480 0.000017749 -0.000011626 -0.000012517 -0.000015678 0.000004076 -0.000010853 0.000020225 -0.000004215 0.000013415 0.000007628 -0.000002498 0.000009125 0.000011496 -0.000001528 0.000019874 -0.000007442 0.000017084 0.000000648 0.000007172 -0.000000644 0.000003888 0.000007670 -0.000003322 -0.000025299 -0.000011179 0.000017454 0.000014267 0.000001431 -0.000004486 0.000009588 0.000001785 0.000007016 -0.000005085 0.000001057 0.000008346 0.000002884 -0.000006029 0.000005608 0.000001462 -0.000000971 0.000004407 0.000004620 0.000005350 0.000003309 0.000005998 0.000003586 0.000010699 0.000009806 -0.000008703 -0.000004918 0.000015400 0.000004695 -0.000004347 367.10219999999975 AuxInfo=1/0/N:16,11,17,18,14,15,10,13,24,25,19,12,23,21,22,20,1,2,7,8,6,9,3,4,5/E:(3,4)(5,6)(9,10)(14,15)(17,18)(24,25)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.2,24.1,25.1/rA:41ClClOO1O1NN2N2NCCC3CC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s4s5;s6;s6;s6;s3s10;s12;s12;s11;s14;s15;s7s17s18;s8;s1s20;s2s20;s9;s21s23;s22s23;s10;s10;s11;s11;s13;s13;s14;s15;s16;s16;s16;s17;s18;s3;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000081175 EM64L-G09RevD.01 11-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C16H16Cl2N4O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 367.10219999999975 0 1 AuxInfo=1/0/N:16,11,17,18,14,15,10,13,24,25,19,12,23,21,22,20,1,2,7,8,6,9,3,4,5/E:(3,4)(5,6)(9,10)(14,15)(17,18)(24,25)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.2,24.1,25.1/rA:41ClClOO1O1NN2N2NCCC3CC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s4s5;s6;s6;s6;s3s10;s12;s12;s11;s14;s15;s7s17s18;s8;s1s20;s2s20;s9;s21s23;s22s23;s10;s10;s11;s11;s13;s13;s14;s15;s16;s16;s16;s17;s18;s3;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30297.inp" -scrdir="/scratch/" chk=000081175-Freq.chk nprocshared=8 mem=31GB #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 000081175 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 35 35 16 16 16 14 14 14 14 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 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000118 0.000045 0.098103 0.026736 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.418556e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2277.3182098855 298 688 298 99 99 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 367.10219999999975 AuxInfo=1/0/N:16,11,17,18,14,15,10,13,24,25,19,12,23,21,22,20,1,2,7,8,6,9,3,4,5/E:(3,4)(5,6)(9,10)(14,15)(17,18)(24,25)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.2,24.1,25.1/rA:41ClClOO1O1NN2N2NCCC3CC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s4s5;s6;s6;s6;s3s10;s12;s12;s11;s14;s15;s7s17s18;s8;s1s20;s2s20;s9;s21s23;s22s23;s10;s10;s11;s11;s13;s13;s14;s15;s16;s16;s16;s17;s18;s3;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.623833 0.000000 10.499805 10.498876 0.000000 5.272544 6.402697 15.141883 0.000000 6.386403 5.316297 15.166092 2.286897 0.000000 7.941522 8.410742 3.092581 12.665728 12.807667 0.000000 3.041920 4.072632 8.023779 7.119083 7.344067 5.665911 0.000000 3.230692 2.965802 8.860905 6.441507 6.404040 6.406469 1.315046 0.000000 5.224069 5.248562 14.505706 1.294765 1.294703 12.080013 6.539185 5.713196 0.000000 8.602384 9.614594 2.506754 13.540499 13.835809 1.474223 6.537626 7.452920 13.039151 0.000000 8.944564 8.792796 3.313603 13.447349 13.423987 1.484348 6.593513 7.112569 12.783782 2.516151 0.000000 6.634212 7.164903 4.132484 11.294061 11.444375 1.389794 4.276430 5.040410 10.706132 2.498485 2.514609 0.000000 9.372942 10.020311 1.470755 14.182934 14.386276 2.533727 7.104626 8.075166 13.637605 1.547545 3.387308 3.368600 0.000000 6.254162 6.080628 5.208896 10.541624 10.516615 2.465698 3.775506 4.192551 9.862962 3.824402 2.923298 1.443531 4.683709 0.000000 5.885715 7.140015 4.624042 10.714976 11.042206 2.469296 3.699224 4.754803 10.220344 2.916013 3.839549 1.439138 3.514034 2.463879 0.000000 9.136823 9.323254 4.602507 13.647262 13.712035 2.530003 7.132815 7.540120 13.040126 3.384394 1.545254 3.362276 4.585887 3.494881 4.675384 0.000000 5.094762 4.845242 6.378990 9.170940 9.131524 3.739500 2.525314 2.802396 8.475022 4.969187 4.315454 2.473068 5.736095 1.393040 2.832983 4.799912 0.000000 4.628306 6.112675 5.914297 9.362617 9.724215 3.740799 2.398762 3.578357 8.880653 4.311719 4.979486 2.466568 4.832796 2.821815 1.397250 5.713489 2.454582 0.000000 4.100729 4.841179 6.706641 8.471966 8.648108 4.261960 1.407985 2.299687 7.878583 5.190189 5.199320 2.872215 5.822599 2.452809 2.458104 5.792194 1.430503 1.424379 0.000000 2.835205 2.792157 10.211333 5.056128 5.058580 7.781708 2.332602 1.404458 4.319056 8.778707 8.510424 6.406795 9.382029 5.588572 6.005717 8.890490 4.198283 4.729812 3.595063 0.000000 1.816549 4.103790 11.015305 4.167142 4.791239 8.511498 3.009997 2.532969 3.763132 9.375770 9.358184 7.138973 10.047077 6.475513 6.564600 9.639709 5.132552 5.236221 4.330635 1.434779 0.000000 4.130505 1.813208 11.053913 4.779970 4.162818 8.735393 3.537099 2.425130 3.754198 9.825070 9.323009 7.389842 10.352889 6.431716 7.119245 9.736045 5.056088 5.896544 4.685893 1.432819 2.429065 0.000000 4.068114 4.074865 13.039425 2.374187 2.373262 10.612612 5.083875 4.241485 1.472828 11.581849 11.322703 9.238209 12.181607 8.400284 8.772153 11.611471 7.010817 7.444183 6.412781 2.846232 2.418450 2.406075 0.000000 2.745743 4.624089 12.403321 2.767303 3.646531 9.907936 4.384153 3.798385 2.485848 10.773718 10.729752 8.536188 11.435542 7.835844 7.956855 10.974491 6.478847 6.617000 5.722417 2.484903 1.400605 2.811025 1.411633 0.000000 4.644706 2.763914 12.434227 3.649506 2.767923 10.103566 4.767762 3.730571 2.488218 11.171464 10.699332 8.750123 11.705502 7.800814 8.425562 11.063682 6.419847 7.157177 6.000306 2.491847 2.829906 1.396353 1.413677 2.469893 0.000000 7.989325 9.639465 3.440788 13.070408 13.536376 2.119777 6.221193 7.240690 12.662449 1.105707 3.382486 2.655156 2.179237 4.043778 2.603286 4.007349 4.990286 3.918537 4.961903 8.493986 8.935904 9.646620 11.228845 10.317615 10.947051 0.000000 9.417536 10.482067 2.710116 14.396636 14.712685 2.101572 7.468177 8.325776 13.909845 1.107052 2.573878 3.336644 2.177427 4.510245 3.925710 3.081848 5.748792 5.304709 6.104817 9.660411 10.239264 10.707431 12.455859 11.633109 12.052958 1.771582 0.000000 9.913746 9.675646 2.584741 14.451115 14.404251 2.092484 7.506000 8.079087 13.777231 2.555113 1.103119 3.335019 3.058968 3.925774 4.506394 2.192340 5.304103 5.746281 6.106268 9.481675 10.344159 10.275678 12.310568 11.724066 11.662422 3.599943 2.380611 0.000000 8.873688 8.063074 3.765587 13.088227 12.890417 2.120350 6.325097 6.695858 12.338468 3.366626 1.103908 2.675038 3.988408 2.628819 4.056720 2.194112 3.940231 5.003298 4.984887 8.093395 9.072107 8.766505 10.884137 10.416243 10.147593 4.211973 3.607161 1.759737 0.000000 8.813443 9.251837 2.051454 13.472445 13.617267 2.730451 6.416086 7.406822 12.898248 2.189076 3.742059 3.136192 1.101716 4.391414 3.039635 5.082595 5.264034 4.207518 5.211107 8.679488 9.382675 9.605953 11.451298 10.753438 10.946971 2.612824 3.089574 3.599928 4.093716 0.000000 9.831814 10.892830 2.140470 14.748629 15.074092 3.464663 7.765990 8.825830 14.273170 2.183605 4.363959 4.245705 1.111211 5.632380 4.137692 5.409126 6.618240 5.409360 6.548011 10.082961 10.640882 11.118417 12.835033 12.015518 12.442614 2.420816 2.577296 3.980046 5.055751 1.798249 0.000000 7.075264 6.399748 5.347110 11.141974 10.988868 2.716337 4.662744 4.856141 10.409946 4.182715 2.573299 2.203801 5.084189 1.093029 3.462146 2.938089 2.143632 3.914689 3.434508 6.226896 7.185335 6.929183 8.968940 8.499927 8.283956 4.595789 4.662396 3.606651 2.062109 4.934398 6.096132 0.000000 6.490898 8.100707 4.281825 11.426521 11.860302 2.735724 4.544190 5.695809 10.997943 2.588296 4.211794 2.206936 2.965436 3.466872 1.092820 5.098517 3.925355 2.145456 3.435417 6.874871 7.323211 8.025095 9.573086 8.692636 9.297806 2.052457 3.623108 4.668922 4.611862 2.532147 3.347413 4.386890 0.000000 8.309826 8.625214 5.408437 12.732557 12.829038 2.821301 6.467879 6.779687 12.145408 3.875493 2.202855 3.203245 5.190932 3.012051 4.483475 1.103803 4.156157 5.314844 5.205116 8.085764 8.794027 8.940012 10.738685 10.097668 10.231601 4.280996 3.766890 3.115443 2.571219 5.540712 6.023859 2.435194 5.076260 0.000000 9.447198 10.173224 4.648768 14.163881 14.380708 2.810515 7.655835 8.178142 13.637254 3.198728 2.200018 3.791929 4.511290 4.215064 4.915662 1.105318 5.492749 6.044949 6.314942 9.505827 10.134265 10.452971 12.214317 11.475561 11.765434 3.691678 2.610358 2.553211 3.115199 5.186425 5.148823 3.851811 5.145952 1.784711 0.000000 10.027671 9.794068 5.093917 14.353563 14.300261 3.474992 7.970229 8.257831 13.695104 4.305789 2.187753 4.317910 5.347737 4.263737 5.687208 1.105268 5.537093 6.691230 6.655709 9.600331 10.420355 10.341100 12.281641 11.727208 11.659365 5.028812 3.895424 2.529938 2.523755 5.870579 6.187494 3.495292 6.134422 1.790612 1.787669 0.000000 5.164546 4.124558 7.254791 8.725946 8.510453 4.631557 2.779941 2.515253 7.947368 5.947328 4.960621 3.469791 6.727874 2.168812 3.927428 5.292279 1.094648 3.440464 2.177103 3.822650 4.892263 4.467738 6.512367 6.143251 5.810081 6.023930 6.658246 5.973011 4.432311 6.263019 7.649924 2.478836 5.019609 4.545370 6.083729 5.879623 0.000000 4.317352 6.434879 6.526477 9.071505 9.591477 4.638070 2.566608 3.874106 8.686535 4.966299 5.962229 3.464838 5.335101 3.916354 2.173021 6.710466 3.437530 1.094910 2.165251 4.786859 5.076066 6.008683 7.304522 6.391398 7.162668 4.416436 5.979406 6.659945 6.037401 4.646421 5.737757 5.009089 2.480694 6.331821 6.953374 7.716941 4.329941 0.000000 11.221121 11.395611 0.990660 15.964199 16.038312 3.619707 8.849208 9.691608 15.354495 2.833173 3.666544 4.814280 2.026963 5.905649 5.347585 4.727492 7.141331 6.690675 7.507515 11.050722 11.816668 11.925900 13.885865 13.211963 13.307799 3.737798 2.651631 2.773682 4.271004 2.870874 2.331215 5.963657 4.941209 5.643936 4.595021 5.130942 8.010645 7.296171 0.000000 2.874128 5.716086 13.076892 2.424532 3.973176 10.554569 5.128272 4.706211 2.687687 11.335116 11.437622 9.199557 12.032808 8.589376 8.537962 11.624660 7.271749 7.204103 6.439876 3.480223 2.182819 3.903079 2.170410 1.092345 3.450268 10.792568 12.174712 12.434515 11.201454 11.380731 12.543653 9.287096 9.199710 10.733207 12.049177 12.415145 7.008153 6.878269 13.857523 0.000000 5.736014 2.916103 13.121606 3.983378 2.434161 10.870879 5.692867 4.606361 2.697904 11.987194 11.383652 9.541428 12.473794 8.529566 9.288697 11.770151 7.175706 8.054516 6.864966 3.486154 3.921672 2.183030 2.176421 3.452539 1.092010 11.826738 12.867591 12.327858 10.755639 11.692938 13.247985 8.934989 10.180020 10.952532 12.528589 12.300730 6.487582 8.097398 14.011298 4.340022 0.000000 C16H16Cl2N4O3 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 0 367.10219999999975 AuxInfo=1/0/N:16,11,17,18,14,15,10,13,24,25,19,12,23,21,22,20,1,2,7,8,6,9,3,4,5/E:(3,4)(5,6)(9,10)(14,15)(17,18)(24,25)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.2,24.1,25.1/rA:41ClClOO1O1NN2N2NCCC3CC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s4s5;s6;s6;s6;s3s10;s12;s12;s11;s14;s15;s7s17s18;s8;s1s20;s2s20;s9;s21s23;s22s23;s10;s10;s11;s11;s13;s13;s14;s15;s16;s16;s16;s17;s18;s3;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4770270 0.0597198 0.0563491 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= 18145 NPrTT= 91522 LenC2= 13213 LenP2D= 40179. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 3.82D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 271 273 273 273 273 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1981.92739670281 -1981.98528031360 -0.057883610782 -1975.82182339885 6.163456914746 -1982.00259115974 -6.180767760889 -1982.03759308271 -0.035001922970 -1982.33183061245 -0.294237529739 -1982.40790789564 -0.076077283191 -1982.42302104006 -0.015113144416 -1982.42775733073 -0.004736290670 -1982.42939607404 -0.001638743317 -1982.42943605101 -0.000039976963 -1982.42954157704 -0.000105526033 -1982.42956682661 -0.000025249573 -1982.42957522690 -0.000008400289 -1982.42958263592 -0.000007409019 -1982.42974009064 -0.000157454722 -1982.42973925724 0.000000833397 -1982.42974018773 -0.000000930489 -1982.42974023715 -0.000000049418 -1982.42974067201 -0.000000434860 -1982.42974069096 -0.000000018950 -1982.42974069174 -0.000000000781 -1982.42974069195 -0.000000000209 -1982.42974069199 -0.000000000034 -1982.42974069197 0.000000000014 -1982.42974069 25 1.974939160687e+03 -9.219038851133e+03 2.984351739868e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1006073080. IVT= 289704 IEndB= 289704 NGot= 4160749568 MDV= 3168041789 LenX= 3168041789 LenY= 3167952544 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= 44551 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160748856 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1005795821. 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= 44551 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.97D-14 1.00D-09 XBig12= 6.78D+03 5.42D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.97D-14 1.00D-09 XBig12= 1.04D+03 8.03D+00. 123 vectors produced by pass 2 Test12= 1.97D-14 1.00D-09 XBig12= 4.32D+00 2.27D-01. 123 vectors produced by pass 3 Test12= 1.97D-14 1.00D-09 XBig12= 7.08D-03 1.33D-02. 97 vectors produced by pass 4 Test12= 1.97D-14 1.00D-09 XBig12= 2.73D-06 1.63D-04. 26 vectors produced by pass 5 Test12= 1.97D-14 1.00D-09 XBig12= 4.44D-10 4.50D-06. 3 vectors produced by pass 6 Test12= 1.97D-14 1.00D-09 XBig12= 8.16D-14 4.54D-08. 1 vectors produced by pass 7 Test12= 1.97D-14 1.00D-09 XBig12= 3.39D-16 1.67D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 619 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 371.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 754.457 -6.064 225.620 13.470 3.958 135.403 1812.245 -34.884 519.153 36.670 -0.495 221.888 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3249.300S 2017-06-11T14:58:20.000+02:00 -100.71325 -100.71298 -18.79134 -18.79126 -18.79027 -14.20296 -14.06015 -14.05595 -14.04676 -9.99026 -9.98787 -9.98253 -9.97945 -9.97805 -9.97697 -9.96898 -9.95812 -9.94403 -9.94264 -9.94219 -9.92898 -9.92784 -9.92678 -9.92638 -9.91349 -9.19215 -9.19179 -7.01837 -7.01790 -7.00424 -7.00390 -7.00329 -7.00305 -1.09946 -0.95742 -0.95417 -0.94428 -0.90280 -0.84561 -0.80215 -0.79980 -0.78098 -0.75347 -0.73072 -0.71821 -0.69944 -0.69446 -0.68826 -0.65933 -0.62204 -0.60988 -0.58283 -0.57157 -0.56680 -0.54019 -0.52816 -0.51082 -0.49795 -0.48360 -0.47661 -0.46612 -0.46134 -0.46089 -0.43950 -0.43730 -0.42711 -0.42031 -0.41902 -0.40953 -0.40657 -0.40415 -0.40323 -0.39337 -0.38830 -0.38416 -0.37437 -0.37131 -0.36429 -0.35263 -0.35166 -0.34207 -0.33444 -0.33000 -0.32358 -0.31760 -0.30433 -0.29094 -0.28276 -0.28202 -0.27041 -0.25986 -0.25518 -0.25077 -0.24960 -0.24363 -0.23536 -0.23052 -0.19498 -0.18491 -0.13846 -0.11239 -0.06588 -0.05769 -0.04568 -0.03972 -0.01563 -0.00028 0.00840 0.04656 0.05961 0.06389 0.07457 0.07538 0.07706 0.08561 0.09472 0.09767 0.10199 0.10718 0.12041 0.12576 0.13164 0.13523 0.13771 0.14333 0.15158 0.15379 0.15820 0.16479 0.16858 0.17517 0.18048 0.18423 0.18549 0.19414 0.19602 0.20000 0.21462 0.22296 0.22908 0.23666 0.24966 0.25432 0.26132 0.26710 0.27413 0.27829 0.28051 0.28836 0.29281 0.30084 0.30630 0.30996 0.31428 0.31709 0.31863 0.31954 0.32776 0.33284 0.33981 0.34682 0.35089 0.35583 0.36080 0.36877 0.37312 0.37640 0.37984 0.38298 0.38816 0.39462 0.39849 0.40368 0.40805 0.41171 0.41490 0.42442 0.42656 0.43810 0.43846 0.45066 0.45524 0.46429 0.47355 0.48711 0.49692 0.51004 0.51605 0.52667 0.53465 0.53886 0.54487 0.56226 0.56902 0.58084 0.59138 0.59865 0.60625 0.60897 0.62611 0.63344 0.64340 0.64567 0.65162 0.65996 0.67482 0.67845 0.69670 0.70816 0.71070 0.72111 0.73093 0.73176 0.74271 0.76563 0.77002 0.77500 0.78247 0.81413 0.82687 0.83080 0.84713 0.86354 0.89402 0.89767 0.90944 0.91183 0.91660 0.93275 0.94006 0.95658 0.96200 0.97528 0.98720 0.99430 1.01983 1.03010 1.04808 1.05443 1.05751 1.05964 1.07318 1.08064 1.09119 1.11964 1.12564 1.13360 1.14574 1.16079 1.16874 1.19621 1.21921 1.26515 1.29018 1.35021 1.35369 1.37916 1.42353 1.44103 1.46888 1.50019 1.54364 1.55711 1.62613 1.75718 5.87255 5.87492 5.89822 5.90944 5.91344 5.93345 8.79137 8.85566 22.22259 22.27064 22.44809 22.50069 22.52701 22.54098 22.55045 22.55601 22.57262 22.60683 22.61876 22.62645 22.66992 22.71274 22.75005 22.76011 31.35040 31.46444 31.52628 31.56792 41.44391 41.45675 41.56578 217.68900 217.76713 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 Cl Cl O O O N N N N 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 -0.003089 -0.007986 -0.427949 -0.214269 -0.213983 -0.133033 -0.053146 -0.114595 0.014688 -0.448723 -0.393647 0.460370 -0.317696 -0.322087 -0.338629 -0.659531 -0.295978 -0.358058 0.128579 0.470458 -0.190710 -0.255242 0.437664 -0.400948 -0.409688 0.228352 0.237075 0.249147 0.233406 0.249739 0.202268 0.236621 0.229434 0.239563 0.215224 0.225729 0.279130 0.257769 0.340273 0.311244 0.312259 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl Cl O O O N N N N C C C C C C C C C C C C C C C C -0.003089 -0.007986 -0.087677 -0.214269 -0.213983 -0.133033 -0.053146 -0.114595 0.014688 0.016704 0.088905 0.460370 0.134311 -0.085466 -0.109195 0.020985 -0.016849 -0.100290 0.128579 0.470458 -0.190710 -0.255242 0.437664 -0.089704 -0.097430 0.00000 6.02244075e+00 -5.17932701e-01 6.07598180e-01 7.54456684e+02 -6.06390745e+00 2.25620220e+02 1.34701474e+01 3.95761040e+00 1.35403425e+02 -2.9280 -0.3098 0.0016 0.0020 0.0023 5.9162 16.0257 17.6082 25.2991 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.9148 17.6046 25.2034 36.7787 55.0289 60.9571 76.2547 81.6290 99.6750 114.9837 126.5977 129.4491 141.1398 159.7250 179.3240 202.3986 209.7664 218.3037 221.4780 256.0764 279.3166 303.2204 328.8142 340.4915 344.2359 357.9706 373.9584 394.1200 409.2536 436.6623 448.8207 486.5576 506.0692 509.6423 523.8892 540.7100 545.8604 565.5071 594.9576 628.5765 663.8257 693.6540 699.0351 731.4122 744.7794 751.7901 780.9505 790.4890 802.1071 830.7518 832.1042 850.1167 874.3597 897.2038 908.2590 914.2915 918.7613 967.6938 983.8133 984.8831 1002.1636 1018.2192 1037.3268 1040.1163 1077.9022 1113.7377 1119.1986 1126.6456 1146.8638 1172.0712 1177.6298 1190.4298 1194.7433 1206.0985 1256.4015 1276.8960 1277.4440 1309.3490 1328.0664 1337.1730 1342.0278 1354.5526 1363.2728 1367.6626 1373.5050 1376.0444 1391.3685 1398.7597 1409.9699 1414.8789 1458.4102 1465.8105 1468.2141 1479.1375 1484.5019 1505.3498 1518.7950 1543.1288 1548.2397 1578.8313 1625.0270 2962.6331 2986.8650 2994.9182 3023.9338 3048.4941 3069.6824 3085.2410 3094.4331 3098.1752 3152.0034 3153.0033 3172.3037 3176.8134 3189.5508 3192.3554 3560.6096 5.5961 8.7035 9.8346 6.7523 4.1468 16.2781 5.7328 5.2150 3.6091 6.4128 2.9908 5.2871 8.1281 15.6857 6.6394 2.2924 3.3790 1.9189 7.6051 3.5682 1.4764 2.4986 6.2135 19.2453 8.0757 7.2995 3.2058 6.4668 5.9773 3.5253 3.6042 2.6799 4.8584 4.0474 4.1380 3.9181 3.4151 2.9471 5.3761 6.8400 6.1013 8.3495 5.8829 5.4513 4.9786 9.9659 1.5198 3.0073 1.2978 2.4641 1.9436 7.1212 9.2414 2.5230 1.3517 2.0407 1.4621 1.3474 1.3768 2.6447 2.5840 1.7223 2.9971 2.6628 1.9914 3.2863 1.7901 1.4026 2.2647 1.5529 1.5027 2.0242 2.0461 4.4972 1.3328 1.3780 2.6149 1.3910 1.2754 4.3471 1.3160 3.4699 1.7859 3.0078 2.6157 1.9819 1.2527 2.6132 3.1403 5.3027 1.0973 2.3034 1.0601 1.2862 1.1253 1.5487 1.8591 5.7128 9.8004 8.0421 6.4596 1.0680 1.0358 1.0611 1.0623 1.1019 1.1003 1.1003 1.0965 1.1013 1.0877 1.0871 1.0954 1.0960 1.0926 1.0934 1.0666 0.0008 0.0016 0.0037 0.0054 0.0074 0.0356 0.0196 0.0205 0.0211 0.0500 0.0282 0.0522 0.0954 0.2358 0.1258 0.0553 0.0876 0.0539 0.2198 0.1379 0.0679 0.1353 0.3958 1.3146 0.5638 0.5511 0.2641 0.5918 0.5898 0.3960 0.4278 0.3738 0.7331 0.6194 0.6691 0.6749 0.5995 0.5553 1.1212 1.5923 1.5841 2.3670 1.6937 1.7182 1.6271 3.3186 0.5461 1.1072 0.4920 1.0020 0.7929 3.0322 4.1626 1.1966 0.6570 1.0051 0.7272 0.7434 0.7852 1.5115 1.5291 1.0521 1.9001 1.6973 1.3632 2.4018 1.3211 1.0489 1.7550 1.2569 1.2278 1.6901 1.7208 3.8544 1.2396 1.3238 2.5142 1.4050 1.3254 4.5795 1.3965 3.7511 1.9555 3.3148 2.9074 2.2111 1.4288 3.0124 3.6783 6.2544 1.3750 2.9159 1.3463 1.6579 1.4612 2.0678 2.5266 8.0150 13.8411 11.8111 10.0502 5.5229 5.4447 5.6074 5.7234 6.0337 6.1088 6.1706 6.1860 6.2283 6.3672 6.3676 6.4950 6.5170 6.5490 6.5653 7.9670 0.2795 0.1026 0.2741 0.8928 0.4345 0.0129 3.0089 0.9768 2.6413 2.7117 2.7408 10.2103 1.9016 2.5200 3.1245 4.2065 0.1556 2.5469 1.9818 40.0460 146.8729 39.7469 12.0854 0.3517 3.1010 1.0020 14.0656 5.6756 29.2207 3.8113 13.6807 3.4236 1.3143 17.2143 10.9887 4.1115 52.7267 4.8751 2.1534 0.0551 0.0725 10.7197 50.8839 18.4689 21.8269 73.1484 13.6993 12.2993 10.3932 12.0942 81.2355 54.1917 156.8491 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