Gaussian 09 GINC-KIMIK2030 CBGUSER 000291277 EM64L-G09RevD.01 11-Apr-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 321.09339999999975 0 1 AuxInfo=1/0/N:22,21,20,19,16,15,13,14,17,18,10,11,9,7,12,6,8,1,2,5,4,3/E:(9,10)(11,12)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,21.1/rA:41ClClOO1NC3C3C3C3CCC3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s4s5s6;s7;s5;s5;s3s6;s9;s12s13;s7;s9;s1s10;s2s11;s15;s16s19;s3;s21;s10;s10;s11;s11;s13;s14;s15;s16;s17;s17;s18;s18;s19;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13835.inp" -scrdir="/scratch/" chk=000291277.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 000291277 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 5 5 6 6 6 7 7 9 9 10 10 10 11 11 11 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 21 21 21 22 22 22 17 18 12 21 8 8 10 11 7 8 12 9 15 13 16 17 23 24 18 25 26 14 14 27 28 19 29 20 30 31 32 33 34 20 35 36 22 37 38 39 40 41 1.7897 1.791 1.3706 1.4694 1.2188 1.4097 1.4786 1.4847 1.4315 1.4917 1.3894 1.4216 1.4329 1.4299 1.4306 1.5325 1.1141 1.117 1.532 1.1116 1.1204 1.4279 1.3713 1.0923 1.086 1.372 1.0904 1.3719 1.0897 1.1123 1.1043 1.108 1.1045 1.4257 1.0904 1.0884 1.5143 1.1037 1.103 1.0968 1.1022 1.0976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 12 8 8 10 7 7 8 6 6 9 4 4 5 7 7 13 5 5 5 17 17 23 5 5 5 18 18 25 3 3 6 9 9 14 12 12 13 7 7 19 9 9 20 1 1 1 10 10 31 2 2 2 11 11 33 15 15 20 16 16 19 3 3 3 22 22 37 21 21 21 39 39 40 3 5 5 5 6 6 6 7 7 7 8 8 8 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 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 21 10 11 11 8 12 12 9 15 15 5 6 6 13 16 16 17 23 24 23 24 24 18 25 26 25 26 26 6 14 14 14 27 27 13 28 28 19 29 29 20 30 30 10 31 32 31 32 32 11 33 34 33 34 34 20 35 35 19 36 36 22 37 38 37 38 38 39 40 41 40 41 41 118.9891 123.4853 118.761 117.3527 119.2363 119.3282 121.3116 119.189 122.0544 118.7565 118.9752 124.0845 116.858 119.5116 119.3984 121.0894 110.4753 109.7184 109.7804 110.4561 110.2549 106.0619 109.6181 110.3898 109.3523 110.9745 109.5841 106.8714 114.8521 123.4089 121.7061 121.1959 118.5261 120.278 119.062 120.2771 120.6599 120.499 118.9197 120.5723 120.5849 118.6074 120.8077 108.1505 108.226 107.9504 111.6962 112.5527 108.1167 108.0184 107.9816 107.8964 111.4948 112.6992 108.5833 120.7003 120.673 118.6264 120.0581 121.0845 118.8567 102.721 108.2457 108.1605 112.8307 113.1947 111.1369 111.3669 110.8975 112.0574 107.6544 107.9806 106.6536 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 12 12 12 10 10 11 11 8 8 8 11 11 11 8 8 8 10 10 10 8 8 12 12 7 7 12 12 7 7 8 8 6 6 15 15 6 6 9 9 7 7 16 16 7 7 13 13 5 5 5 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 3 3 6 6 9 9 27 27 7 7 29 29 9 9 30 30 15 15 35 35 3 3 3 37 37 37 38 38 38 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 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 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 19 19 19 19 21 21 21 21 21 21 21 21 21 12 12 21 21 21 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 9 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 14 14 14 14 14 14 14 14 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 6 14 22 37 38 4 6 4 6 17 23 24 17 23 24 18 25 26 18 25 26 9 15 9 15 4 5 4 5 3 14 3 14 13 16 13 16 19 29 19 29 14 27 14 27 20 30 20 30 1 31 32 1 31 32 1 31 32 2 33 34 2 33 34 2 33 34 13 28 13 28 12 28 12 28 20 35 20 35 19 36 19 36 16 36 16 36 39 40 41 39 40 41 39 40 41 -169.7982 12.2588 174.8998 55.3452 -65.1674 -176.1987 6.9658 -3.6693 179.4952 89.4622 -148.5238 -32.3408 -83.165 38.849 155.032 92.5664 -144.8928 -27.5888 -94.4462 28.0946 145.3986 176.6191 -3.5273 0.612 -179.5344 -82.7321 93.9251 93.1933 -90.1495 -177.8461 0.1356 6.2322 -175.7861 -0.9845 179.3182 179.1571 -0.5403 -179.4514 1.6349 0.4028 -178.5109 0.624 -179.4366 -179.684 0.2555 0.1974 -179.8628 -179.495 0.4448 -176.7366 -57.7457 64.0981 61.6846 -179.3245 -57.4807 -55.2138 63.7771 -174.3791 172.6376 -68.8733 53.5376 50.4451 168.9342 -68.6549 -67.3486 51.1406 173.5514 177.2977 -2.3442 -0.5083 179.8497 0.1203 179.7608 -179.8182 -0.1776 0.0837 -179.6891 178.9793 -0.7935 0.2926 -179.9973 -179.6459 0.0642 -0.4387 179.8448 179.3387 -0.3778 -169.4486 -49.5831 69.4751 -53.1345 66.731 -174.2108 74.1696 -165.9649 -46.9067 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 221 246 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= 15931 NPrTT= 79123 LenC2= 13889 LenP2D= 43172. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 2.89D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 221 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00264 0.00274 0.00339 0.00390 0.00580 0.00779 0.00906 0.01200 0.01570 0.01661 0.01702 0.01720 0.01728 0.01872 0.01936 0.01965 0.01974 0.02035 0.02069 0.02080 0.02101 0.02162 0.02181 0.02274 0.02644 0.04357 0.04598 0.04762 0.05398 0.05438 0.05459 0.05618 0.05700 0.05789 0.05803 0.05820 0.05884 0.06394 0.09059 0.09182 0.11026 0.12569 0.12864 0.13588 0.15267 0.15875 0.15901 0.15998 0.16000 0.16000 0.16001 0.16003 0.16010 0.16030 0.16073 0.16153 0.16244 0.19762 0.21881 0.21988 0.22088 0.22279 0.22313 0.22413 0.22723 0.22743 0.24324 0.24555 0.24697 0.24944 0.24976 0.25007 0.25247 0.25865 0.26850 0.27271 0.29012 0.29284 0.30934 0.31278 0.31863 0.32155 0.32207 0.32549 0.32675 0.32847 0.33193 0.33205 0.33276 0.33340 0.33496 0.33645 0.33969 0.34122 0.34380 0.34572 0.34774 0.34778 0.34867 0.35036 0.35316 0.35989 0.36729 0.38212 0.38706 0.39200 0.39894 0.41099 0.41162 0.42284 0.44859 0.47677 0.48614 0.49593 0.50313 0.50876 0.87445 RFO step: Lambda=-3.82853787D-08. 1 2 0.00134282 0.00000087 0.00000054 0.00000005 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 A70 A71 A72 A73 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 3.57214 3.56900 2.65807 2.80007 2.40023 2.63987 2.79316 2.80285 2.71877 2.86364 2.65663 2.74127 2.71533 2.70364 2.70913 2.90899 2.08945 2.08182 2.90465 2.08543 2.08403 2.70584 2.63424 2.07153 2.06596 2.63803 2.06997 2.63718 2.07226 2.07497 2.07960 2.07588 2.07967 2.70533 2.07036 2.06958 2.88367 2.09409 2.09592 2.08838 2.08406 2.08589 2.06774 2.16493 2.05229 2.06511 2.09158 2.09006 2.09637 2.08307 2.13393 2.06619 2.10952 2.11712 2.05571 2.07494 2.08433 2.12389 1.93208 1.90869 1.91284 1.91580 1.91348 1.88019 1.92539 1.90395 1.90532 1.92086 1.90619 1.90190 2.02436 2.14757 2.11113 2.11683 2.07570 2.09065 2.09021 2.10092 2.09203 2.10907 2.08072 2.09321 2.10912 2.07217 2.10189 1.90299 1.86246 1.84054 1.94696 1.96747 1.93696 1.90337 1.85122 1.84473 1.94466 1.96557 1.94737 2.10578 2.09282 2.08457 2.09184 2.10166 2.08967 1.86294 1.90295 1.91115 1.94428 1.94102 1.90080 1.91816 1.93042 1.93656 1.89538 1.88920 1.89307 -2.94361 0.21509 3.02538 0.92314 -1.15492 -3.14054 0.04451 -0.04442 3.14062 1.69898 -2.47126 -0.41379 -1.39682 0.71613 2.77359 1.41950 -2.75175 -0.67519 -1.76490 0.34703 2.42359 3.04844 -0.09354 0.01593 -3.12606 -1.42335 1.67459 1.60877 -1.57648 -3.12918 -0.00431 0.12180 -3.03652 -0.01722 3.13177 3.12475 -0.00944 -3.13240 0.03011 0.00881 -3.11187 0.00702 -3.13544 3.14103 -0.00142 0.00260 -3.14147 -3.13137 0.00774 3.11731 -1.11337 1.07960 1.00857 3.06108 -1.02914 -1.05348 0.99902 -3.09119 3.06587 -1.17972 1.02387 0.96406 3.00166 -1.07794 -1.12314 0.91446 3.11804 3.11754 -0.01680 -0.00612 -3.14046 0.00464 3.13902 -3.13608 -0.00170 -0.00124 -3.13579 3.11929 -0.01526 0.00510 3.14100 -3.13397 0.00193 -0.00587 3.14137 3.12871 -0.00723 -3.12953 -1.03690 1.06482 -1.05399 1.03863 3.14035 1.07002 -3.12053 -1.01881 0.00002 0.00001 -0.00001 -0.00002 -0.00006 -0.00002 0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 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0.00017 0.00014 0.00019 0.00011 0.00008 0.00013 0.00020 0.00017 0.00022 -0.00012 -0.00014 -0.00013 -0.00016 -0.00019 -0.00018 -0.00025 -0.00027 -0.00026 0.00002 0.00008 0.00003 0.00008 0.00005 -0.00001 0.00006 0.00000 0.00001 0.00003 -0.00008 -0.00006 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00003 -0.00003 0.00081 0.00072 0.00079 0.00079 0.00070 0.00076 0.00085 0.00077 0.00083 0.00010 0.00008 0.00001 -0.00002 0.00000 -0.00003 0.00002 0.00000 0.00003 0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00014 0.00009 -0.00001 -0.00005 -0.00004 -0.00005 0.00007 0.00000 -0.00001 0.00000 -0.00005 -0.00007 0.00012 0.00001 0.00000 -0.00001 0.00000 -0.00004 -0.00004 -0.00001 0.00008 0.00001 -0.00002 -0.00008 -0.00006 0.00015 0.00001 0.00000 0.00006 -0.00012 0.00006 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-0.00006 -0.00007 0.00001 0.00000 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00002 -0.00007 -0.00007 0.00003 -0.00001 -0.00002 0.00002 -0.00002 -0.00003 0.00001 0.00000 0.00005 -0.00001 0.00003 -0.00011 0.00000 0.00000 0.00002 -0.00010 -0.00004 -0.00001 -0.00005 0.00000 -0.00003 0.00003 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00004 -0.00004 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00005 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00003 -0.00016 0.00007 0.00006 -0.00009 -0.00012 -0.00003 0.00015 -0.00002 0.00002 0.00000 -0.00007 -0.00011 0.00018 0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00002 -0.00005 0.00002 -0.00001 -0.00011 0.00002 -0.00014 0.00012 0.00004 0.00007 0.00004 -0.00011 0.00007 0.00001 -0.00001 -0.00001 -0.00004 0.00002 0.00002 0.00000 0.00003 -0.00003 0.00000 0.00003 -0.00003 -0.00013 -0.00001 -0.00001 -0.00001 0.00006 0.00009 -0.00002 -0.00004 -0.00004 0.00003 0.00005 0.00001 0.00000 -0.00005 0.00005 0.00000 -0.00004 0.00004 -0.00001 0.00003 -0.00008 0.00001 0.00002 0.00003 0.00001 -0.00008 0.00013 -0.00007 -0.00001 0.00002 0.00133 0.00144 -0.00042 -0.00043 -0.00044 -0.00118 -0.00094 0.00017 0.00041 0.00164 0.00159 0.00161 0.00028 0.00023 0.00025 0.00003 0.00012 0.00013 0.00130 0.00139 0.00141 0.00011 0.00012 0.00011 0.00012 0.00193 0.00169 0.00192 0.00168 0.00000 -0.00011 0.00002 -0.00009 -0.00004 -0.00008 -0.00005 -0.00008 0.00007 0.00019 0.00008 0.00020 -0.00003 -0.00005 0.00000 -0.00001 0.00003 0.00002 0.00000 -0.00001 -0.00033 -0.00042 -0.00026 -0.00032 -0.00042 -0.00026 -0.00029 -0.00039 -0.00023 0.00005 0.00001 0.00009 0.00002 -0.00002 0.00006 -0.00016 -0.00020 -0.00012 -0.00008 -0.00002 0.00004 0.00010 0.00003 -0.00003 0.00005 -0.00001 -0.00002 -0.00001 -0.00014 -0.00013 0.00002 0.00001 0.00003 0.00002 -0.00003 -0.00001 -0.00004 -0.00002 0.00079 0.00066 0.00071 0.00082 0.00069 0.00074 0.00088 0.00074 0.00080 3.57216 3.56900 2.65812 2.80007 2.40025 2.63975 2.79316 2.80285 2.71879 2.86353 2.65660 2.74125 2.71528 2.70364 2.70910 2.90902 2.08947 2.08184 2.90464 2.08542 2.08402 2.70581 2.63420 2.07152 2.06596 2.63802 2.06996 2.63717 2.07225 2.07497 2.07959 2.07589 2.07966 2.70528 2.07034 2.06957 2.88366 2.09408 2.09591 2.08838 2.08406 2.08586 2.06758 2.16500 2.05235 2.06502 2.09146 2.09002 2.09652 2.08304 2.13395 2.06619 2.10945 2.11701 2.05588 2.07495 2.08432 2.12389 1.93207 1.90872 1.91287 1.91575 1.91349 1.88019 1.92528 1.90397 1.90519 1.92099 1.90622 1.90197 2.02440 2.14746 2.11120 2.11685 2.07570 2.09064 2.09017 2.10094 2.09205 2.10907 2.08075 2.09318 2.10912 2.07220 2.10186 1.90286 1.86245 1.84053 1.94695 1.96753 1.93705 1.90335 1.85118 1.84468 1.94469 1.96562 1.94738 2.10578 2.09277 2.08461 2.09184 2.10162 2.08971 1.86293 1.90298 1.91107 1.94429 1.94104 1.90083 1.91817 1.93034 1.93669 1.89531 1.88919 1.89309 -2.94229 0.21653 3.02497 0.92271 -1.15536 3.14147 0.04357 -0.04425 3.14103 1.70062 -2.46967 -0.41218 -1.39655 0.71635 2.77384 1.41953 -2.75163 -0.67506 -1.76360 0.34843 2.42500 3.04855 -0.09343 0.01604 -3.12594 -1.42142 1.67628 1.61068 -1.57480 -3.12918 -0.00442 0.12182 -3.03662 -0.01726 3.13170 3.12470 -0.00952 -3.13233 0.03030 0.00888 -3.11167 0.00699 -3.13549 3.14104 -0.00144 0.00264 -3.14144 -3.13137 0.00773 3.11698 -1.11379 1.07934 1.00825 3.06066 -1.02939 -1.05377 0.99863 -3.09142 3.06592 -1.17970 1.02396 0.96408 3.00164 -1.07788 -1.12330 0.91426 3.11792 3.11746 -0.01682 -0.00608 -3.14036 0.00468 3.13899 -3.13602 -0.00171 -0.00126 -3.13580 3.11915 -0.01539 0.00512 3.14101 -3.13394 0.00195 -0.00590 3.14136 3.12868 -0.00725 -3.12874 -1.03625 1.06553 -1.05318 1.03932 3.14110 1.07090 -3.11979 -1.01801 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000009 0.005455 0.001343 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.884630e-08 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 5 5 6 6 6 7 7 9 9 10 10 10 11 11 11 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 21 21 21 22 22 22 17 18 12 21 8 8 10 11 7 8 12 9 15 13 16 17 23 24 18 25 26 14 14 27 28 19 29 20 30 31 32 33 34 20 35 36 22 37 38 39 40 41 1.8903 1.8886 1.4066 1.4817 1.2701 1.397 1.4781 1.4832 1.4387 1.5154 1.4058 1.4506 1.4369 1.4307 1.4336 1.5394 1.1057 1.1017 1.5371 1.1036 1.1028 1.4319 1.394 1.0962 1.0933 1.396 1.0954 1.3955 1.0966 1.098 1.1005 1.0985 1.1005 1.4316 1.0956 1.0952 1.526 1.1081 1.1091 1.1051 1.1028 1.1038 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 12 8 8 10 7 7 8 6 6 9 4 4 5 7 7 13 5 5 5 17 17 23 5 5 5 18 18 25 3 3 6 9 9 14 12 12 13 7 7 19 9 9 20 1 1 1 10 10 31 2 2 2 11 11 33 15 15 20 16 16 19 3 3 3 22 22 37 21 21 21 39 39 40 3 5 5 5 6 6 6 7 7 7 8 8 8 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 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 21 10 11 11 8 12 12 9 15 15 5 6 6 13 16 16 17 23 24 23 24 24 18 25 26 25 26 26 6 14 14 14 27 27 13 28 28 19 29 29 20 30 30 10 31 32 31 32 32 11 33 34 33 34 34 20 35 35 19 36 36 22 37 38 37 38 38 39 40 41 40 41 41 118.473 124.0411 117.5874 118.3221 119.8387 119.7515 120.113 119.3509 122.2654 118.3837 120.8665 121.3022 117.7832 118.8853 119.4231 121.6902 110.7 109.3601 109.5979 109.7673 109.6342 107.7272 110.3165 109.0882 109.1669 110.0573 109.2164 108.9709 115.9873 123.0467 120.9586 121.2856 118.9291 119.7853 119.7604 120.3739 119.8644 120.8405 119.2167 119.932 120.8438 118.7268 120.4292 109.0333 106.7109 105.4551 111.5525 112.7278 110.9797 109.0551 106.0668 105.695 111.4207 112.6189 111.5762 120.6522 119.9097 119.4369 119.8538 120.4164 119.729 106.7388 109.0309 109.5006 111.3992 111.2125 108.9078 109.9025 110.6047 110.9569 108.5972 108.2431 108.4647 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 12 12 12 10 10 11 11 8 8 8 11 11 11 8 8 8 10 10 10 8 8 12 12 7 7 12 12 7 7 8 8 6 6 15 15 6 6 9 9 7 7 16 16 7 7 13 13 5 5 5 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 3 3 6 6 9 9 27 27 7 7 29 29 9 9 30 30 15 15 35 35 3 3 3 37 37 37 38 38 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 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 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 19 19 19 19 21 21 21 21 21 21 21 21 12 12 21 21 21 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 9 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 14 14 14 14 14 14 14 14 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 6 14 22 37 38 4 6 4 6 17 23 24 17 23 24 18 25 26 18 25 26 9 15 9 15 4 5 4 5 3 14 3 14 13 16 13 16 19 29 19 29 14 27 14 27 20 30 20 30 1 31 32 1 31 32 1 31 32 2 33 34 2 33 34 2 33 34 13 28 13 28 12 28 12 28 20 35 20 35 19 36 19 36 16 36 16 36 39 40 41 39 40 41 39 40 -168.6567 12.3237 173.3415 52.8923 -66.172 180.0606 2.5502 -2.5451 179.9445 97.3444 -141.5925 -23.7084 -80.0321 41.031 158.9151 81.3315 -157.6637 -38.6857 -101.1212 19.8836 138.8616 174.6627 -5.3597 0.9126 -179.1099 -81.5519 95.947 92.1755 -90.3256 -179.2887 -0.247 6.9785 -173.9798 -0.9867 179.4375 179.0348 -0.541 -179.4731 1.7253 0.5047 -178.2969 0.4022 -179.6473 179.968 -0.0815 0.1492 -179.9929 -179.4143 0.4436 178.6086 -63.7916 61.8565 57.7869 175.3867 -58.9652 -60.3601 57.2398 -177.1122 175.6612 -67.5928 58.6634 55.2364 171.9823 -61.7615 -64.3515 52.3945 178.6507 178.6217 -0.9627 -0.3506 -179.935 0.2661 179.8527 -179.684 -0.0974 -0.0711 -179.6675 178.722 -0.8744 0.2921 179.9662 -179.5634 0.1107 -0.3362 179.9874 179.2621 -0.4143 -179.3087 -59.4101 61.0096 -60.3895 59.5092 179.9289 61.3079 -178.7935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 321.09339999999975 AuxInfo=1/0/N:22,21,20,19,16,15,13,14,17,18,10,11,9,7,12,6,8,1,2,5,4,3/E:(9,10)(11,12)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,21.1/rA:41ClClOO1NC3C3C3C3CCC3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s4s5s6;s7;s5;s5;s3s6;s9;s12s13;s7;s9;s1s10;s2s11;s15;s16s19;s3;s21;s10;s10;s11;s11;s13;s14;s15;s16;s17;s17;s18;s18;s19;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.958720 0.000000 4.339560 7.094551 0.000000 6.012530 4.764814 3.396994 0.000000 4.038768 4.032437 3.324041 2.266571 0.000000 4.763093 6.281182 2.325805 2.397599 2.472350 0.000000 5.503710 6.830522 3.649236 3.243428 3.369485 1.431537 0.000000 4.894126 4.905500 2.744206 1.218801 1.409692 1.491717 2.521999 0.000000 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3.098159 4.245197 3.952256 3.411870 4.828982 2.173237 4.147698 4.482466 5.100250 4.857107 5.635617 1.782687 0.000000 4.433333 2.926228 4.867504 3.785065 2.118557 4.591538 5.518385 3.348800 6.833757 2.589828 1.103559 5.271036 7.280840 6.625521 5.518803 7.884495 2.941204 2.178060 6.764005 7.860449 6.096899 5.996061 2.494081 3.651251 0.000000 5.602823 2.999235 4.308226 2.470661 2.119004 4.082643 5.119155 2.610689 6.481911 3.362201 1.102820 4.766154 6.903610 6.192324 5.177061 7.595393 3.797201 2.166720 6.502607 7.610482 5.519508 5.381950 3.704915 4.207683 1.795922 0.000000 6.952588 10.210816 4.648211 6.148934 6.295777 3.943209 3.472111 5.454310 2.183092 6.118266 7.739432 3.440059 1.096205 2.159400 4.659643 2.726552 6.516778 8.356572 4.909089 4.116433 4.952982 6.476425 6.961312 5.186024 8.343661 7.994584 0.000000 5.911772 9.534726 2.761859 5.420513 5.484929 3.456825 3.949698 4.726361 3.449890 5.373160 6.827317 2.197395 2.157808 1.093261 5.385846 4.657119 5.257014 7.833445 6.190771 5.890895 2.582906 4.099140 6.409302 4.752101 7.302990 6.875904 2.482913 0.000000 6.334295 5.296305 5.024781 2.915803 3.080209 2.752158 2.191130 2.589006 3.473269 3.720081 3.873872 4.148765 4.666811 4.940873 1.095383 3.933174 5.147206 3.509917 2.162089 3.449250 6.442053 7.302962 3.987643 3.406514 4.762515 4.388700 5.619423 6.019188 0.000000 7.949058 10.215019 6.306964 6.620479 6.810719 4.674569 3.478178 6.015043 2.183794 6.683626 8.171839 4.911465 2.724305 4.113574 3.934581 1.096592 7.549079 8.344334 3.446477 2.167992 7.008760 8.476868 7.255473 5.668634 8.871451 8.596047 2.488936 4.806947 5.029715 0.000000 2.443876 6.444202 2.417844 4.345705 2.790102 3.349456 4.525708 3.308045 5.249136 2.194807 3.728326 3.030110 5.015954 4.030373 5.403338 6.548982 1.098027 5.090821 6.642896 7.147672 3.282357 3.583225 3.100178 2.514417 3.627676 4.031256 5.901991 4.350198 5.331414 7.241823 0.000000 2.427543 5.350445 3.940485 4.769072 2.793433 4.492863 5.596844 3.886017 6.571877 2.211268 3.036652 4.582457 6.600369 5.728364 6.109218 7.770598 1.100477 4.382616 7.359627 8.114381 4.853522 4.744809 2.548037 3.108294 2.430170 3.481473 7.541200 6.138393 5.741733 8.577020 1.811625 0.000000 6.702554 2.433521 5.696896 2.713758 2.813263 4.339139 4.703770 3.023161 6.147211 4.000601 2.191492 5.543189 7.036549 6.797813 4.070878 6.874288 5.157351 1.098506 5.107591 6.449708 7.105081 7.367133 3.986686 4.510725 3.096304 2.475129 8.102851 7.728051 3.007774 7.963200 5.571131 5.154904 0.000000 5.721949 2.429523 6.100281 3.913311 2.761183 4.737227 5.018392 3.619913 6.398465 3.308778 2.207915 5.918916 7.306604 7.117749 4.356670 7.057757 4.539407 1.100513 5.284757 6.595383 7.542638 7.836623 2.816791 3.898816 2.565171 3.103132 8.343971 8.044390 3.388135 8.126845 5.263251 4.521803 1.818509 0.000000 8.006611 7.249027 7.061619 5.273834 5.465236 4.677147 3.455956 4.992445 3.938715 5.757499 6.263260 5.902270 5.369201 6.196722 2.162019 3.433012 7.212460 5.639636 1.095585 2.188936 8.362146 9.438679 5.836762 5.157852 7.063484 6.845283 5.986672 7.269854 2.488888 4.345048 7.415023 7.931430 5.100317 5.232795 0.000000 8.703711 9.525658 7.569687 6.751306 6.957612 5.396030 3.957556 6.305754 3.455610 6.975023 8.074736 6.199260 4.664981 5.898965 3.442050 2.166678 8.209200 7.778583 2.191774 1.095176 8.599180 9.929061 7.245718 6.078376 8.831480 8.618739 4.823353 6.816217 4.344256 2.505400 8.193920 9.128996 7.296501 7.395160 2.513147 0.000000 6.463113 9.027143 2.119988 4.923219 5.416840 3.979347 5.024003 4.615774 5.093617 5.723844 6.406410 2.716946 4.139511 2.838168 6.341895 6.441860 5.330716 7.606435 7.428922 7.478262 1.108144 2.188729 6.828168 5.541958 6.876152 6.084887 4.685627 2.404373 6.640716 6.797432 4.285176 5.859361 7.488148 8.119135 8.415889 8.490915 0.000000 5.112219 9.116131 2.126704 5.553866 5.265373 4.157980 5.218234 4.864776 5.241175 5.108980 6.350537 2.817923 4.213680 2.864704 6.572187 6.596355 4.387062 7.669649 7.656602 7.672359 1.109115 2.187120 6.163508 4.898759 6.574096 6.256106 4.716381 2.287412 6.894494 6.918117 3.300693 4.995043 7.786069 8.015095 8.662130 8.683747 1.804068 0.000000 6.567325 9.401515 3.386120 6.204182 6.274270 5.750471 7.036026 5.916637 7.327479 6.473757 6.900253 4.608293 6.421573 5.035809 8.259977 8.731301 5.544774 8.334551 9.487009 9.703057 2.167498 1.105124 7.483359 6.635313 7.048492 6.440930 6.977964 4.517679 8.341739 9.138841 4.523981 5.682845 8.454765 8.938869 10.412920 10.754619 2.530760 2.534412 0.000000 6.370111 7.847175 2.658518 4.669472 5.040529 4.787557 6.158241 4.607262 6.745300 5.586390 5.485981 3.964484 6.140955 4.813695 7.207183 8.162942 4.922063 6.853591 8.511959 8.942178 2.174698 1.102835 6.578067 5.894233 5.773029 4.876151 6.908147 4.670502 7.118304 8.747043 4.026075 4.957140 6.894274 7.575754 9.341950 10.021199 2.534615 3.103216 1.793016 0.000000 5.019791 7.967501 2.677499 5.341986 4.898003 4.950316 6.329631 4.872280 6.866674 4.978072 5.440986 4.045356 6.197973 4.836102 7.423682 8.294276 3.907575 6.942385 8.723540 9.115483 2.179874 1.103804 5.909213 5.315389 5.432546 5.105979 6.933790 4.614841 7.369947 8.848434 2.984342 3.925888 7.232832 7.484178 9.577145 10.195098 3.108066 2.530981 1.789810 1.790454 0.000000 0.2248786 0.1705991 0.1314016 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= 261 261 261 263 263 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 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= 15931 NPrTT= 79123 LenC2= 13789 LenP2D= 42632. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 3.08D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 260 261 261 262 263 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1782.88098540493 -1782.81827238739 0.062713017541 -1783.05287813088 -0.234605743489 -1783.08457665095 -0.031698520068 -1783.21599658923 -0.131419938285 -1783.22235089000 -0.006354300764 -1783.22374346209 -0.001392572091 -1783.22412129594 -0.000377833857 -1783.22413916574 -0.000017869796 -1783.22414650573 -0.000007339986 -1783.22414489161 0.000001614111 -1783.22414747705 -0.000002585436 -1783.22414753352 -0.000000056466 -1783.22414761895 -0.000000085435 -1783.22414762465 -0.000000005698 -1783.22414762515 -0.000000000500 -1783.22414762521 -0.000000000065 -1783.22414762520 0.000000000016 -1783.22414763 18 1.777309402586e+03 -8.376709624141e+03 2.726340523113e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367098. IVT= 247148 IEndB= 247148 NGot= 939524096 MDV= 229555299 LenX= 229555299 LenY= 229479782 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.10582541e+00 -1.11284489e+00 5.66281810e-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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006195798 -0.010268464 0.036854158 0.034116500 0.013641006 -0.005400971 0.010933909 -0.007819380 -0.003697287 0.009596401 0.011001277 -0.071394386 0.001516787 -0.003375370 0.007465245 -0.010136556 0.008501269 0.002490188 0.012398604 0.003253622 -0.003586886 0.007285425 -0.005470057 0.060496706 -0.016004294 -0.005162850 0.004094062 -0.006454621 0.008084962 -0.003402362 -0.004656829 -0.009045645 -0.007458721 -0.009220709 0.004732891 0.002919143 -0.013193382 0.011393930 0.002455934 0.010897506 -0.008130301 -0.002941548 0.012777558 -0.009314163 -0.002903921 -0.003286773 -0.015527207 0.001585167 0.005511813 -0.003403696 -0.029918215 -0.028482091 -0.002937548 0.001393702 -0.009349518 0.013630820 0.001898924 -0.000184760 0.016331265 -0.000871077 0.006359503 0.006167071 -0.001325094 0.005984904 -0.008627079 -0.004005724 -0.000753871 -0.003682863 -0.003106028 0.007909061 -0.002999705 -0.002327473 -0.004528045 0.003175687 0.000228305 -0.004033889 0.004319461 0.008638081 -0.002419135 -0.000817651 0.000745327 -0.001325840 -0.004601111 0.000540660 0.002767066 0.001406535 -0.000844384 -0.004208158 -0.001420675 0.001089804 0.003117048 0.008957855 0.004456104 -0.000793818 0.002588898 0.000625121 0.002103772 -0.003871847 0.002779284 0.000896157 -0.002836672 -0.000298756 0.001512550 0.003325463 -0.000611510 -0.004039778 0.002494751 0.000882610 -0.001783080 -0.003684828 -0.000468874 -0.001857411 -0.005692021 0.000457539 -0.000600105 -0.005695707 -0.000344119 -0.002804714 0.000998022 -0.001895390 0.000628613 0.000380057 0.004706658 0.071394386 0.011890442 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1783.24258165064 -1783.24259614424 -0.000014493603 -1783.24259605853 0.000000085709 -1783.24259620327 -0.000000144741 -1783.24259621480 -0.000000011524 -1783.24259621966 -0.000000004864 -1783.24259622003 -0.000000000367 -1783.24259622001 0.000000000020 -1783.24259622 8 1.776347141168e+03 -8.299878174518e+03 2.688467637976e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367098. IVT= 247148 IEndB= 247148 NGot= 939524096 MDV= 229555299 LenX= 229555299 LenY= 229479782 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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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 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 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 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|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 0.74383 1.22404 0.97394 1.01237 1.08145 0.92711 1.80237 1.80224 1.78282 0.22778 0.22785 0.22927 0.91379 0.91117 0.66549 0.96629 0.98228 0.58472 0.74383 1.22404 0.97398 1.01226 1.08189 0.92844 1.78425 1.80093 1.80223 0.22916 0.22793 0.22780 0.68369 0.89480 0.91197 0.61143 0.95953 0.96201 1.13232 0.85935 0.94036 0.92331 1.13743 0.99036 1.30189 0.36221 0.17392 0.46838 1.13253 0.85914 0.97357 0.87299 1.27157 1.04814 1.05122 0.42327 0.37778 0.23451 1.15925 0.83103 0.82360 0.69844 0.96991 1.14221 0.95125 0.08930 0.43024 0.03804 1.17423 0.81375 0.74241 0.45050 0.89216 0.90934 0.83395 -0.06698 -0.01197 0.24443 1.17435 0.81371 0.75063 0.49562 0.90132 0.92139 0.78026 -0.20233 -0.06973 0.19519 1.17451 0.81382 0.78466 0.30934 0.88474 0.75658 0.84682 0.09855 0.18998 0.03685 1.17433 0.81380 0.75239 0.45172 0.90663 0.92127 0.78720 -0.29858 -0.10471 0.18898 1.17432 0.81421 0.73516 0.63208 0.97169 0.89306 0.77284 0.19719 0.08232 0.07243 1.17432 0.81424 0.73687 0.61469 0.79213 0.87248 0.97418 0.10721 0.05590 0.17246 1.17443 0.81381 0.77011 0.36306 0.84196 0.87755 0.81657 0.00902 -0.09190 0.18944 1.17438 0.81393 0.75034 0.59233 0.93549 0.91772 0.75832 0.19981 0.09210 0.23697 1.17430 0.81405 0.74516 0.54567 0.89662 0.94709 0.79647 0.04150 0.15160 0.26423 1.17436 0.81396 0.75121 0.56461 0.93841 0.90884 0.77236 0.16644 0.03987 0.23634 1.17438 0.81398 0.75256 0.55998 0.92333 0.92608 0.76256 0.16321 0.11309 0.24698 1.17448 0.81405 0.73512 0.78225 0.96341 0.92262 0.69541 0.25778 0.15431 0.09324 1.17447 0.81409 0.73598 0.76962 0.72360 0.88579 0.97227 0.11247 0.11367 0.28676 1.17441 0.81411 0.75460 0.53706 0.90597 0.94329 0.75431 -0.02009 0.15032 0.23785 1.17440 0.81414 0.75308 0.53928 0.91488 0.92948 0.76364 0.07348 0.05049 0.23854 1.17443 0.81419 0.74800 0.61359 0.93478 0.68363 0.95937 0.11311 0.03374 0.17110 1.17421 0.81433 0.72499 0.69460 0.87170 0.91425 0.93467 0.13768 0.18891 0.22811 0.51203 0.24552 0.50985 0.21831 0.51361 0.25902 0.50672 0.21653 0.51507 0.24493 0.51602 0.23473 0.51647 0.23906 0.51594 0.24173 0.50779 0.17843 0.51173 0.22585 0.50811 0.18498 0.51096 0.22984 0.51573 0.25510 0.51574 0.25293 0.51412 0.26363 0.51528 0.27810 0.50706 0.28014 0.50750 0.25024 0.50874 0.26637 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 N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.058796 -0.060178 -0.289535 -0.244721 -0.133265 0.018178 0.239592 0.104151 0.406974 -0.345304 -0.314478 0.235950 -0.471375 -0.376688 -0.366402 -0.436165 -0.592662 -0.588730 -0.251840 -0.251421 -0.245950 -0.683445 0.242455 0.271836 0.227378 0.276753 0.240003 0.249241 0.244474 0.242331 0.313780 0.262420 0.306907 0.259205 0.229170 0.231326 0.222257 0.206619 0.212803 0.242255 0.224894 0.00000 -1.21978738e+00 -1.14187914e+00 5.97321479e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1004 -2.9024 1.5182 4.5101 -143.3254 -125.0913 -165.1432 -6.8311 2.0929 9.9907 1.1945 19.4287 -20.6232 -6.8311 2.0929 9.9907 -282.2755 -97.4141 -63.6853 -104.9913 -60.3247 12.2431 -69.6770 -10.7322 -29.1511 18.3671 -5926.8781 -3831.1662 -2068.1105 -517.2285 -77.6304 -366.0095 301.7585 -163.1273 299.5730 -1763.6750 -1389.7617 -1052.4730 146.1409 -21.5666 -34.4657 0 -1783.2425962 9.667E-9 1.504E-5 0.8881056,14.4447337,-15.3328393,-5.0787863,1.5559972,7.4278583 C01 [X(C17H19Cl2N1O2)] -1.2197874 -1.1418791 0.5973215 @ -0.000006586 0.000001568 0.000016561 0.000007358 -0.000000502 -0.000000807 -0.000004096 -0.000019824 0.000015673 -0.000025823 0.000007835 0.000063187 -0.000005281 -0.000024855 -0.000073082 0.000022318 0.000017141 -0.000020219 -0.000007186 0.000008400 -0.000001924 0.000010725 -0.000020532 -0.000015161 0.000004968 0.000000970 -0.000004497 -0.000003271 0.000007599 0.000037982 0.000047611 0.000032096 0.000016566 -0.000022225 0.000009630 -0.000003760 0.000016826 0.000001458 -0.000001173 0.000007176 -0.000013529 0.000003857 -0.000007169 -0.000004075 0.000005379 0.000004475 0.000004157 0.000001422 0.000018188 0.000010490 -0.000042815 -0.000030893 -0.000029148 0.000016216 -0.000001499 -0.000001398 -0.000000331 0.000008989 -0.000002624 -0.000000787 -0.000012872 0.000019350 -0.000013478 -0.000013734 -0.000000313 0.000027237 -0.000003455 0.000001450 0.000005335 -0.000006081 0.000001913 -0.000002361 -0.000005135 -0.000017112 -0.000001375 -0.000009029 -0.000006211 -0.000002453 -0.000001534 0.000004843 -0.000001118 -0.000002194 0.000005144 -0.000001076 0.000000883 0.000000438 -0.000001966 0.000002666 0.000008925 -0.000000359 -0.000001341 -0.000005654 0.000010553 -0.000003303 -0.000004761 -0.000000855 -0.000000458 0.000001654 -0.000005027 0.000009884 0.000005809 -0.000005051 0.000006041 -0.000003224 0.000001579 0.000001929 -0.000003502 0.000000813 0.000001694 -0.000002735 -0.000001277 0.000000814 0.000010502 0.000002039 0.000004055 0.000003158 -0.000009374 -0.000001626 0.000001390 -0.000004100 -0.000001811 -0.000005922 -0.000009971 321.09339999999975 AuxInfo=1/0/N:22,21,20,19,16,15,13,14,17,18,10,11,9,7,12,6,8,1,2,5,4,3/E:(9,10)(11,12)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,21.1/rA:41ClClOO1NC3C3C3C3CCC3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s4s5s6;s7;s5;s5;s3s6;s9;s12s13;s7;s9;s1s10;s2s11;s15;s16s19;s3;s21;s10;s10;s11;s11;s13;s14;s15;s16;s17;s17;s18;s18;s19;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000291277 EM64L-G09RevD.01 11-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C17H19Cl2NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 321.09339999999975 0 1 AuxInfo=1/0/N:22,21,20,19,16,15,13,14,17,18,10,11,9,7,12,6,8,1,2,5,4,3/E:(9,10)(11,12)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,21.1/rA:41ClClOO1NC3C3C3C3CCC3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s4s5s6;s7;s5;s5;s3s6;s9;s12s13;s7;s9;s1s10;s2s11;s15;s16s19;s3;s21;s10;s10;s11;s11;s13;s14;s15;s16;s17;s17;s18;s18;s19;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14570.inp" -scrdir="/scratch/" chk=000291277-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 000291277 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000181 0.000049 0.089862 0.023725 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.167925e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2051.8207817187 274 628 274 89 89 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 0 321.09339999999975 AuxInfo=1/0/N:22,21,20,19,16,15,13,14,17,18,10,11,9,7,12,6,8,1,2,5,4,3/E:(9,10)(11,12)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,21.1/rA:41ClClOO1NC3C3C3C3CCC3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s4s5s6;s7;s5;s5;s3s6;s9;s12s13;s7;s9;s1s10;s2s11;s15;s16s19;s3;s21;s10;s10;s11;s11;s13;s14;s15;s16;s17;s17;s18;s18;s19;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.192818 0.000000 4.726118 7.160564 0.000000 6.254321 4.685472 3.437625 0.000000 4.149483 4.146677 3.354808 2.320640 0.000000 5.022821 6.331952 2.384902 2.430971 2.494261 0.000000 5.751821 6.903945 3.715293 3.270457 3.422375 1.438712 0.000000 5.079018 4.899011 2.787227 1.270144 1.396958 1.515371 2.556519 0.000000 6.318314 8.347850 4.253018 4.570200 4.734378 2.494016 1.450616 3.881737 0.000000 2.800143 5.020795 3.621328 3.691986 1.478075 2.933567 3.683959 2.539273 4.749524 0.000000 4.917805 2.797330 4.433208 2.745162 1.483204 3.851684 4.738366 2.463827 6.118937 2.542590 0.000000 4.940996 7.352310 1.406589 3.324859 3.357224 1.405831 2.460412 2.531864 2.847777 3.543713 4.687660 0.000000 6.229958 9.126965 3.750244 5.080936 5.218262 2.847007 2.481187 4.358472 1.430707 5.129036 6.652349 2.444375 0.000000 5.596097 8.708782 2.495069 4.593685 4.678591 2.469339 2.856440 3.853961 2.462009 4.639200 6.068006 1.431871 1.393982 0.000000 6.371812 6.348793 4.903114 3.450010 3.624499 2.518281 1.436891 2.963800 2.480052 4.014106 4.679630 3.789628 3.783332 4.292634 0.000000 7.334545 9.132108 5.686090 5.643964 5.833364 3.800469 2.490537 5.045880 1.433612 5.797663 7.154065 4.281292 2.501427 3.777362 2.838012 0.000000 1.890297 5.798998 3.353290 4.498562 2.482517 3.707508 4.730326 3.421005 5.595884 1.539370 3.249282 3.760794 5.601399 4.803005 5.353305 6.782808 0.000000 5.972670 1.888633 5.668827 3.212136 2.479036 4.533500 5.033983 3.188840 6.471928 3.447099 1.537077 5.648558 7.280916 6.948896 4.521291 7.267440 4.512310 0.000000 7.357034 7.352787 6.152023 4.765995 4.958494 3.789805 2.463750 4.359229 2.843211 5.194545 5.958328 4.923923 4.273697 5.125331 1.395985 2.446633 6.559092 5.602362 0.000000 7.798335 8.708020 6.488478 5.730219 5.930119 4.300882 2.862474 5.240649 2.460538 5.986958 7.093298 5.128972 3.774754 4.922520 2.456828 1.395538 7.198359 6.909931 1.431598 0.000000 5.458715 8.460231 1.481735 4.738876 4.788632 3.737442 4.935741 4.241184 5.165392 4.941035 5.763752 2.482194 4.298905 2.908051 6.227599 6.572385 4.356697 7.072096 7.397308 7.551897 0.000000 5.789782 8.350428 2.413825 5.166194 5.173447 4.771439 6.112672 4.840684 6.546331 5.431032 5.811200 3.737786 5.787894 4.403388 7.278678 7.972639 4.587931 7.238719 8.545574 8.857826 1.525971 0.000000 2.948442 4.662608 4.722796 4.383926 2.119153 3.867724 4.385748 3.349592 5.470494 1.105691 2.689205 4.609643 6.002987 5.649666 4.409227 6.346566 2.177957 3.247405 5.448158 6.341579 6.029482 6.446297 0.000000 2.969271 5.869229 3.559191 3.922573 2.119124 2.484900 2.949060 2.670554 3.834221 1.101653 3.437941 3.098159 4.245198 3.952256 3.411870 4.828982 2.173237 4.147698 4.482466 5.100251 4.857107 5.635617 1.782688 0.000000 4.433333 2.926228 4.867503 3.785065 2.118557 4.591537 5.518385 3.348800 6.833757 2.589828 1.103560 5.271035 7.280840 6.625520 5.518803 7.884495 2.941204 2.178060 6.764005 7.860449 6.096899 5.996061 2.494081 3.651251 0.000000 5.602824 2.999235 4.308225 2.470660 2.119004 4.082642 5.119155 2.610688 6.481911 3.362201 1.102821 4.766153 6.903610 6.192323 5.177061 7.595393 3.797201 2.166720 6.502607 7.610482 5.519508 5.381950 3.704916 4.207683 1.795923 0.000000 6.952588 10.210816 4.648211 6.148934 6.295778 3.943209 3.472110 5.454311 2.183092 6.118266 7.739432 3.440059 1.096204 2.159401 4.659643 2.726552 6.516778 8.356572 4.909090 4.116434 4.952983 6.476425 6.961313 5.186024 8.343661 7.994584 0.000000 5.911772 9.534726 2.761859 5.420513 5.484929 3.456825 3.949697 4.726362 3.449890 5.373160 6.827317 2.197395 2.157808 1.093260 5.385846 4.657119 5.257014 7.833445 6.190771 5.890895 2.582906 4.099140 6.409303 4.752101 7.302990 6.875904 2.482913 0.000000 6.334296 5.296305 5.024781 2.915803 3.080209 2.752158 2.191130 2.589006 3.473270 3.720081 3.873871 4.148765 4.666812 4.940874 1.095384 3.933174 5.147206 3.509917 2.162089 3.449251 6.442053 7.302963 3.987644 3.406514 4.762515 4.388699 5.619423 6.019189 0.000000 7.949058 10.215018 6.306964 6.620479 6.810719 4.674569 3.478178 6.015043 2.183794 6.683625 8.171838 4.911465 2.724306 4.113575 3.934580 1.096592 7.549079 8.344334 3.446478 2.167992 7.008761 8.476869 7.255473 5.668634 8.871451 8.596047 2.488936 4.806948 5.029715 0.000000 2.443877 6.444201 2.417844 4.345704 2.790101 3.349456 4.525708 3.308045 5.249136 2.194806 3.728325 3.030110 5.015955 4.030373 5.403338 6.548982 1.098026 5.090821 6.642896 7.147673 3.282357 3.583226 3.100178 2.514417 3.627675 4.031256 5.901991 4.350199 5.331414 7.241823 0.000000 2.427543 5.350445 3.940485 4.769072 2.793432 4.492863 5.596844 3.886017 6.571877 2.211269 3.036653 4.582456 6.600370 5.728363 6.109219 7.770598 1.100477 4.382617 7.359627 8.114381 4.853521 4.744809 2.548036 3.108293 2.430170 3.481473 7.541200 6.138393 5.741734 8.577019 1.811624 0.000000 6.702555 2.433521 5.696896 2.713758 2.813264 4.339139 4.703771 3.023161 6.147211 4.000602 2.191493 5.543190 7.036550 6.797813 4.070878 6.874288 5.157352 1.098506 5.107591 6.449708 7.105081 7.367134 3.986686 4.510726 3.096305 2.475129 8.102851 7.728051 3.007774 7.963200 5.571131 5.154905 0.000000 5.721949 2.429523 6.100281 3.913310 2.761183 4.737227 5.018392 3.619913 6.398465 3.308779 2.207915 5.918916 7.306604 7.117749 4.356670 7.057756 4.539408 1.100513 5.284757 6.595384 7.542638 7.836624 2.816792 3.898816 2.565171 3.103132 8.343971 8.044390 3.388135 8.126845 5.263251 4.521804 1.818510 0.000000 8.006611 7.249028 7.061619 5.273834 5.465237 4.677147 3.455956 4.992445 3.938715 5.757499 6.263260 5.902271 5.369202 6.196723 2.162019 3.433011 7.212460 5.639637 1.095584 2.188936 8.362146 9.438680 5.836762 5.157852 7.063485 6.845283 5.986671 7.269854 2.488889 4.345048 7.415022 7.931430 5.100318 5.232795 0.000000 8.703711 9.525658 7.569687 6.751306 6.957612 5.396030 3.957555 6.305754 3.455610 6.975023 8.074736 6.199260 4.664981 5.898966 3.442049 2.166678 8.209200 7.778583 2.191773 1.095175 8.599180 9.929061 7.245718 6.078376 8.831479 8.618738 4.823353 6.816216 4.344256 2.505400 8.193919 9.128996 7.296501 7.395160 2.513146 0.000000 6.463113 9.027142 2.119988 4.923219 5.416839 3.979347 5.024003 4.615774 5.093617 5.723844 6.406410 2.716946 4.139511 2.838167 6.341895 6.441860 5.330715 7.606436 7.428922 7.478263 1.108144 2.188729 6.828168 5.541958 6.876152 6.084887 4.685628 2.404373 6.640717 6.797432 4.285176 5.859360 7.488148 8.119136 8.415890 8.490915 0.000000 5.112219 9.116130 2.126705 5.553867 5.265373 4.157980 5.218234 4.864777 5.241175 5.108980 6.350537 2.817923 4.213680 2.864704 6.572186 6.596354 4.387062 7.669650 7.656603 7.672359 1.109116 2.187121 6.163508 4.898759 6.574096 6.256106 4.716381 2.287411 6.894494 6.918117 3.300694 4.995043 7.786069 8.015096 8.662130 8.683747 1.804068 0.000000 6.567325 9.401515 3.386120 6.204182 6.274270 5.750471 7.036026 5.916638 7.327479 6.473757 6.900253 4.608292 6.421572 5.035808 8.259977 8.731300 5.544774 8.334551 9.487009 9.703058 2.167497 1.105124 7.483359 6.635313 7.048492 6.440930 6.977964 4.517678 8.341740 9.138840 4.523982 5.682845 8.454766 8.938869 10.412920 10.754618 2.530759 2.534412 0.000000 6.370111 7.847175 2.658518 4.669472 5.040529 4.787557 6.158241 4.607262 6.745300 5.586390 5.485981 3.964484 6.140955 4.813695 7.207183 8.162941 4.922063 6.853591 8.511959 8.942178 2.174697 1.102834 6.578067 5.894232 5.773028 4.876151 6.908147 4.670502 7.118304 8.747043 4.026075 4.957140 6.894275 7.575755 9.341950 10.021198 2.534614 3.103216 1.793016 0.000000 5.019792 7.967501 2.677499 5.341986 4.898003 4.950316 6.329631 4.872280 6.866674 4.978073 5.440986 4.045355 6.197973 4.836102 7.423682 8.294276 3.907575 6.942385 8.723541 9.115484 2.179874 1.103803 5.909213 5.315389 5.432546 5.105979 6.933791 4.614841 7.369947 8.848434 2.984343 3.925888 7.232833 7.484178 9.577145 10.195098 3.108065 2.530981 1.789810 1.790453 0.000000 C17H19Cl2NO2 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 0 321.09339999999975 AuxInfo=1/0/N:22,21,20,19,16,15,13,14,17,18,10,11,9,7,12,6,8,1,2,5,4,3/E:(9,10)(11,12)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,21.1/rA:41ClClOO1NC3C3C3C3CCC3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s4s5s6;s7;s5;s5;s3s6;s9;s12s13;s7;s9;s1s10;s2s11;s15;s16s19;s3;s21;s10;s10;s11;s11;s13;s14;s15;s16;s17;s17;s18;s18;s19;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2248786 0.1705991 0.1314016 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= 15931 NPrTT= 79123 LenC2= 13789 LenP2D= 42632. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 3.08D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 261 262 263 263 263 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1782.90261426231 -1782.69498434190 0.207629920408 -1783.02216300671 -0.327178664813 -1783.09623388479 -0.074070878075 -1783.22480118186 -0.128567297070 -1783.23978897348 -0.014987791618 -1783.24177587847 -0.001986904992 -1783.24225315985 -0.000477281380 -1783.24229577797 -0.000042618117 -1783.24262626116 -0.000330483194 -1783.24262271491 0.000003546249 -1783.24262740714 -0.000004692231 -1783.24262731139 0.000000095758 -1783.24262749308 -0.000000181690 -1783.24262751388 -0.000000020806 -1783.24262751501 -0.000000001131 -1783.24262751515 -0.000000000136 -1783.24262751520 -0.000000000048 -1783.24262752 18 1.776347046412e+03 -8.299878431011e+03 2.688467975365e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=720367550. IVT= 247600 IEndB= 247600 NGot= 939524096 MDV= 229554847 LenX= 229554847 LenY= 229479330 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= 37675 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= 939523408 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=720132116. 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= 37675 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= 1.65D-14 1.00D-09 XBig12= 5.97D+02 1.31D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.65D-14 1.00D-09 XBig12= 1.61D+02 3.03D+00. 123 vectors produced by pass 2 Test12= 1.65D-14 1.00D-09 XBig12= 6.66D-01 6.04D-02. 123 vectors produced by pass 3 Test12= 1.65D-14 1.00D-09 XBig12= 2.25D-04 1.03D-03. 87 vectors produced by pass 4 Test12= 1.65D-14 1.00D-09 XBig12= 5.33D-08 2.62D-05. 10 vectors produced by pass 5 Test12= 1.65D-14 1.00D-09 XBig12= 5.90D-12 1.82D-07. 3 vectors produced by pass 6 Test12= 1.65D-14 1.00D-09 XBig12= 1.87D-15 2.83D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 592 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 224.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 249.727 -6.597 264.166 17.414 -20.044 160.260 441.017 3.859 498.955 47.862 -44.374 297.544 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4704.100S 2018-04-11T11:13:57.000+02:00 -100.69241 -100.68793 -18.80492 -18.74289 -14.05056 -10.01172 -9.98149 -9.97014 -9.96085 -9.95851 -9.95812 -9.95147 -9.93289 -9.92729 -9.92602 -9.92377 -9.92335 -9.91529 -9.91523 -9.91337 -9.91309 -9.90422 -9.17104 -9.16657 -6.99672 -6.99231 -6.98328 -6.98299 -6.97878 -6.97846 -0.98024 -0.95716 -0.87156 -0.80755 -0.77821 -0.76958 -0.75907 -0.72658 -0.70997 -0.69405 -0.67918 -0.67263 -0.65678 -0.59765 -0.59226 -0.58465 -0.57649 -0.55565 -0.55022 -0.50745 -0.49375 -0.48679 -0.47043 -0.45830 -0.44894 -0.44164 -0.42803 -0.42713 -0.41836 -0.41585 -0.40339 -0.39082 -0.38650 -0.37741 -0.37233 -0.36777 -0.36373 -0.36221 -0.35808 -0.35540 -0.34674 -0.34617 -0.34225 -0.33756 -0.32878 -0.31556 -0.31293 -0.30810 -0.29492 -0.27798 -0.26259 -0.26072 -0.25754 -0.25572 -0.25243 -0.22346 -0.22064 -0.21458 -0.19276 -0.08244 -0.04802 -0.04571 -0.03736 -0.02145 -0.01520 0.03880 0.03941 0.06009 0.07585 0.07787 0.08367 0.09330 0.09363 0.10122 0.10583 0.10886 0.11636 0.12123 0.12355 0.12595 0.13056 0.13818 0.14070 0.14626 0.15382 0.15883 0.16580 0.17082 0.17529 0.18462 0.18608 0.18872 0.19542 0.20018 0.20585 0.21381 0.22392 0.23067 0.23279 0.23785 0.23885 0.24587 0.25198 0.25810 0.26457 0.27030 0.27791 0.28390 0.29100 0.29789 0.30479 0.31179 0.31361 0.32111 0.32825 0.33284 0.33713 0.34338 0.35079 0.35754 0.36361 0.36634 0.36684 0.37592 0.37947 0.38658 0.39130 0.39335 0.39910 0.40147 0.41168 0.41738 0.42491 0.43093 0.43791 0.44346 0.44905 0.45438 0.47059 0.47490 0.48753 0.49724 0.51702 0.52046 0.53222 0.54607 0.57079 0.57717 0.58007 0.60294 0.60438 0.61555 0.62458 0.63778 0.65268 0.66605 0.67554 0.68617 0.71110 0.71417 0.71636 0.72575 0.73688 0.74685 0.75351 0.77990 0.78231 0.80279 0.81712 0.84466 0.85147 0.86511 0.87754 0.88730 0.89533 0.91749 0.91836 0.92252 0.92612 0.95554 0.95826 0.97439 0.98200 0.99514 1.00286 1.01312 1.03645 1.04866 1.06055 1.06286 1.06836 1.07258 1.09144 1.11753 1.13195 1.15059 1.15279 1.17563 1.19199 1.20364 1.22714 1.24412 1.26232 1.27136 1.28826 1.30699 1.33666 1.35705 1.42111 1.44713 1.46657 1.51937 1.74278 1.81853 5.90170 5.90239 5.90602 5.90803 5.92005 5.92370 8.65288 8.68036 22.28151 22.46424 22.47566 22.48841 22.49378 22.55397 22.56283 22.58446 22.59444 22.60903 22.61498 22.62450 22.67800 22.69315 22.75002 22.76548 22.80640 31.49218 41.55629 41.58502 217.52645 217.55725 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 N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.058815 -0.060166 -0.289519 -0.244751 -0.133086 0.017849 0.239659 0.104234 0.407083 -0.345292 -0.314452 0.236023 -0.471514 -0.376542 -0.366558 -0.436246 -0.592596 -0.588784 -0.251761 -0.251448 -0.246012 -0.683386 0.242399 0.271859 0.227360 0.276763 0.240042 0.249187 0.244518 0.242364 0.313812 0.262409 0.306914 0.259200 0.229132 0.231333 0.222273 0.206627 0.212787 0.242231 0.224871 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 Cl Cl O O N C C C C C C C C C C C C C C C C C -0.058815 -0.060166 -0.289519 -0.244751 -0.133086 0.017849 0.239659 0.104234 0.407083 0.168966 0.189672 0.236023 -0.231472 -0.127356 -0.122041 -0.193883 -0.016375 -0.022670 -0.022629 -0.020115 0.182889 -0.003497 0.00000 1.49062913e+00 8.60901404e-01 4.30262531e-01 2.49727487e+02 -6.59650535e+00 2.64166100e+02 1.74138927e+01 -2.00436667e+01 1.60260327e+02 -4.7426 -0.0017 -0.0011 -0.0007 3.3448 7.6128 17.0820 28.1981 33.6984 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 16.7019 28.1678 33.6463 36.9099 46.8694 72.3557 79.7290 88.4444 95.7894 108.0002 120.0830 138.1789 149.3243 164.1426 208.3736 216.8427 234.4253 239.4736 252.4326 272.5968 298.1456 323.3535 350.5124 380.0676 403.4446 425.2501 452.0214 475.7980 524.2945 528.0955 555.6068 583.6752 626.4148 657.6215 690.7144 693.4639 696.9537 711.3732 730.8728 755.3719 779.7049 787.8180 795.7254 810.1468 818.6442 835.0599 837.2576 874.4021 908.5919 946.9189 966.3218 967.9433 989.5366 997.0956 1003.2656 1026.8230 1039.5891 1043.4421 1051.7583 1061.8477 1114.8868 1121.5540 1130.9387 1134.5969 1161.2114 1174.9044 1198.6232 1224.2829 1231.3459 1241.8154 1256.5282 1264.0698 1266.1528 1270.5498 1283.0128 1303.9554 1350.3754 1353.9944 1360.0801 1365.5619 1393.3519 1402.9499 1406.8030 1417.1876 1435.1992 1447.1471 1456.1723 1458.8743 1461.7072 1467.5432 1473.1941 1478.7366 1490.2237 1513.7480 1564.8691 1580.6846 1598.2362 1631.8306 2964.1875 2997.7894 3016.4543 3026.4097 3030.2751 3061.1434 3063.6834 3093.4060 3093.7860 3097.1843 3108.4414 3123.0125 3131.3110 3132.5169 3147.3737 3153.6420 3157.5601 3164.6216 3168.9024 7.1770 8.2625 8.5636 6.9640 4.1012 3.6015 4.2479 3.5717 3.4468 2.0803 2.4604 5.7723 5.0933 3.9535 4.8222 5.5816 4.2345 1.2406 4.6991 5.2335 4.6167 4.3448 3.5597 4.2219 3.7455 4.1868 3.8329 4.3831 6.1655 3.8515 6.8429 3.6880 6.3277 5.7824 4.2446 5.6236 5.7238 4.9504 5.1499 1.3223 1.2578 1.1602 2.9949 1.6182 3.2473 1.3443 2.7553 1.7491 4.3303 1.3367 1.4196 3.3985 1.3442 1.6014 1.8756 2.3346 2.5182 4.0904 3.9567 2.4821 2.1660 1.4066 1.6662 1.4330 1.2976 1.0947 1.6945 2.4390 2.3356 2.5804 1.2185 1.1696 1.1651 1.5794 1.4444 1.2896 2.4673 1.2454 1.3241 1.3989 2.4660 1.3661 2.3371 3.5261 3.8987 1.1119 1.1102 2.2192 1.0478 1.1265 1.1206 1.0715 1.1227 3.5607 8.1729 8.6196 5.9853 6.8001 1.0560 1.0365 1.0638 1.1074 1.0595 1.0570 1.0584 1.0994 1.0990 1.1048 1.1013 1.0865 1.0884 1.0883 1.0949 1.1118 1.1106 1.1004 1.0945 0.0012 0.0039 0.0057 0.0056 0.0053 0.0111 0.0159 0.0165 0.0186 0.0143 0.0209 0.0649 0.0669 0.0628 0.1234 0.1546 0.1371 0.0419 0.1764 0.2291 0.2418 0.2677 0.2577 0.3593 0.3592 0.4461 0.4614 0.5846 0.9985 0.6329 1.2446 0.7403 1.4629 1.4734 1.1931 1.5933 1.6381 1.4760 1.6208 0.4445 0.4505 0.4243 1.1173 0.6258 1.2822 0.5523 1.1380 0.7879 2.1062 0.7062 0.7810 1.8760 0.7755 0.9380 1.1123 1.4503 1.6035 2.6240 2.5788 1.6489 1.5862 1.0425 1.2556 1.0869 1.0309 0.8903 1.4344 2.1539 2.0864 2.3445 1.1335 1.1011 1.1005 1.5022 1.4009 1.2919 2.6508 1.3452 1.4431 1.5370 2.8208 1.5843 2.7252 4.1725 4.7314 1.3720 1.3871 2.7828 1.3191 1.4294 1.4330 1.3805 1.4689 4.8072 11.7918 12.6890 9.0078 10.6688 5.4669 5.4883 5.7032 5.9758 5.7319 5.8359 5.8531 6.1984 6.1979 6.2440 6.2698 6.2434 6.2878 6.2917 6.3902 6.5148 6.5240 6.4932 6.4758 0.1218 0.1777 0.2507 1.4346 0.5544 3.1608 3.0586 3.4003 2.3158 1.1528 2.2126 0.9250 1.4659 2.9438 2.1767 0.6677 3.7323 0.4286 3.1575 3.8843 2.1578 9.2378 5.1880 5.4020 7.4633 4.9643 11.5063 14.2524 1.2836 0.4387 1.2243 8.9908 37.7231 12.3886 36.4670 47.1722 9.1608 11.4250 20.4144 31.0754 9.9479 12.6732 1.5673 43.8979 28.9698 2.3345 20.6516 7.2897 9.4978 0.2783 2.3688 25.9837 0.5361 19.8153 9.0525 27.2688 35.0620 45.0847 11.0307 47.9386 12.8754 24.4885 38.7685 5.4125 21.8798 8.2366 44.9817 190.7610 21.6407 71.7700 30.6969 8.4603 0.6859 24.1081 47.0613 15.1490 5.6547 0.7823 9.7606 19.8927 108.5386 35.2193 12.5410 10.8921 19.4846 18.5698 14.3362 39.3196 15.0451 16.5919 11.7335 7.3924 12.4518 61.5540 223.7446 8.5202 41.3164 34.2937 47.0918 21.2904 14.4771 25.1999 13.4500 12.5231 20.2655 6.0637 35.8818 3.5430 27.9901 3.1833 2.1450 7.3332 30.7196 6.4442 5.1595 33.0474 12.2598 17 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.13 0.18 -0.13 0.03 -0.07 0.13 0.03 0.00 0.08 0.03 -0.10 0.01 0.01 0.04 -0.04 0.02 -0.02 0.00 0.01 -0.05 -0.05 0.02 -0.02 -0.01 0.01 -0.06 -0.02 -0.02 0.10 -0.06 0.01 -0.01 -0.04 0.02 -0.02 0.06 0.01 -0.04 0.05 0.01 -0.03 0.09 0.02 -0.06 -0.13 0.01 -0.08 -0.07 -0.09 0.10 -0.11 0.03 -0.01 0.10 0.01 -0.08 -0.18 0.01 -0.09 -0.15 0.04 0.03 0.18 0.06 0.06 0.19 0.00 0.10 -0.04 0.00 0.16 -0.04 0.00 0.05 -0.10 0.02 -0.11 -0.07 0.01 -0.05 0.08 0.02 -0.02 0.15 0.02 -0.05 -0.16 0.00 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