Gaussian 09 GINC-KIMIK2034 CBGUSER 000232776 EM64L-G09RevD.01 15-Dec-2017 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 305.0939999999998 0 1 AuxInfo=1/0/N:9,10,14,18,20,13,19,7,15,5,12,16,21,6,17,11,8,2,1,4,3/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2/rA:38ClClON2CC3C3C3CCC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s3s6;s5;s5;s4s7;s11;s8s12;s12;s4;s15;s1s16;s16;s17;s18;s2s19s20;s5;s7;s9;s9;s9;s10;s10;s10;s13;s14;s14;s14;s3;s15;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3626.inp" -scrdir="/scratch/" chk=000232776.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 000232776 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 35 35 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 34.9688527 34.9688527 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 3 3 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 4 4 5 5 5 5 6 6 7 7 8 9 9 9 10 10 10 11 12 12 13 14 14 14 15 15 16 16 17 18 18 19 19 20 20 17 21 8 34 11 15 6 9 10 22 7 8 11 23 13 24 25 26 27 28 29 12 13 14 30 31 32 33 16 35 17 18 19 20 36 21 37 21 38 1.7236 1.7225 1.3743 1.0039 1.4273 1.2959 1.5132 1.5323 1.5324 1.1307 1.3958 1.4107 1.4069 1.0908 1.4015 1.0959 1.0951 1.0966 1.0964 1.0953 1.0958 1.4228 1.3968 1.49 1.089 1.101 1.0965 1.1038 1.4807 1.1027 1.4052 1.4073 1.3964 1.3961 1.095 1.3965 1.0915 1.3975 1.0906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 11 6 6 6 9 9 10 5 5 7 6 6 11 3 3 6 5 5 5 24 24 25 5 5 5 27 27 28 4 4 7 11 11 13 8 8 12 12 12 12 31 31 32 4 4 16 15 15 17 1 1 16 16 16 20 17 17 21 18 18 21 2 2 19 3 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 34 15 9 10 22 10 22 22 7 8 8 11 23 23 6 13 13 24 25 26 25 26 26 27 28 29 28 29 29 7 12 12 13 14 14 12 30 30 31 32 33 32 33 33 16 35 35 17 18 18 16 19 19 20 36 36 21 37 37 21 38 38 19 20 20 111.1151 121.8006 110.9194 110.9721 108.0133 111.5611 107.6053 107.5853 122.0747 120.5687 117.3565 121.2952 119.0341 119.6623 122.5647 114.8927 122.5425 111.8095 111.4069 111.2902 107.2948 106.9709 107.8334 111.3076 111.3623 111.816 107.805 107.0741 107.2425 122.4204 117.0676 120.3703 118.7833 120.9991 120.2075 119.6469 119.0111 121.3417 110.872 113.0676 111.1536 107.6897 106.1009 107.6315 118.4858 126.315 115.1991 120.8644 120.8925 118.2421 119.9854 117.9116 122.101 120.8861 119.081 120.0314 117.81 121.0642 121.1256 118.9474 120.5186 120.5336 118.8383 119.1515 122.0102 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 34 34 15 15 11 11 9 9 10 10 22 22 6 6 6 10 10 10 22 22 22 6 6 6 9 9 9 22 22 22 5 5 8 8 5 5 7 7 6 6 23 23 3 3 6 6 4 4 7 7 11 11 14 14 11 11 11 13 13 13 4 4 35 35 15 15 18 18 15 15 17 17 1 1 16 16 16 16 36 36 17 17 37 37 18 18 38 38 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 8 8 11 11 15 15 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 8 8 8 8 11 11 11 11 13 13 13 13 12 12 12 12 13 13 13 13 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 6 13 7 12 16 35 7 8 7 8 7 8 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 11 23 11 23 3 13 3 13 4 12 4 12 12 30 12 30 13 14 13 14 8 30 8 30 31 32 33 31 32 33 17 18 17 18 1 19 1 19 20 36 20 36 21 37 21 37 21 38 21 38 2 20 2 20 2 19 2 19 0.0985 -179.8387 40.2657 -144.0513 -178.762 1.2683 62.5673 -117.3301 -62.0337 118.0689 -179.736 0.3665 -65.3697 174.5766 54.1916 58.8968 -61.1569 178.4581 176.6852 56.6315 -63.7535 -53.981 -174.3114 65.7278 -178.218 61.4517 -58.5091 63.9816 -56.3487 -176.3095 -179.5081 -0.5686 0.3925 179.332 -0.3838 179.5486 179.7141 -0.3535 175.6797 0.1355 -3.2532 -178.7974 179.7104 -0.055 -0.2268 -179.9922 -176.4944 4.6544 -0.718 -179.5691 0.7549 -179.4852 179.6155 -0.6247 72.3805 -166.5653 -45.3811 -106.4544 14.5998 135.7839 -148.8476 31.5151 31.1254 -148.5119 1.4333 -179.0933 -178.92 0.5534 179.0135 -1.4397 -0.6331 178.9136 179.3847 -0.4432 -0.0991 -179.9271 0.2638 -179.9242 -179.2787 0.5333 179.792 -0.2941 -0.3802 179.5337 -179.873 0.2134 0.315 -179.5986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 202 228 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 38 38 38 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= 14196 NPrTT= 70615 LenC2= 11635 LenP2D= 36057. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 3.18D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00064 0.00242 0.00315 0.00318 0.00558 0.01119 0.01519 0.01545 0.01682 0.01779 0.01927 0.02001 0.02012 0.02046 0.02065 0.02078 0.02097 0.02104 0.02125 0.02130 0.02134 0.02137 0.02152 0.02360 0.02772 0.03112 0.04162 0.04512 0.05129 0.05302 0.05418 0.05576 0.05649 0.05683 0.07180 0.07375 0.13695 0.15223 0.15881 0.15906 0.15931 0.15983 0.15991 0.16000 0.16004 0.16010 0.16052 0.16089 0.16109 0.16168 0.16339 0.16504 0.17194 0.17593 0.19545 0.22046 0.22586 0.23116 0.23727 0.24228 0.24442 0.24831 0.24936 0.25019 0.25082 0.25687 0.26344 0.27299 0.27609 0.29723 0.30439 0.30679 0.31302 0.32376 0.32991 0.33207 0.33294 0.33545 0.33633 0.34056 0.34094 0.34111 0.34155 0.34251 0.34265 0.34324 0.34491 0.34673 0.34747 0.34926 0.35112 0.35354 0.39700 0.41432 0.41682 0.42212 0.43583 0.44974 0.45246 0.45718 0.45981 0.46210 0.47313 0.47911 0.48809 0.49815 0.50638 0.70673 RFO step: Lambda=-2.64206837D-08. 1 2 3 0.00090935 0.00000109 0.00000000 0.00000105 0.00000005 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 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 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 3.46120 3.43714 2.66003 1.87025 2.67724 2.48017 2.89818 2.94444 2.92029 2.10897 2.66137 2.69760 2.69296 2.06943 2.66768 2.08824 2.08967 2.08918 2.08740 2.08790 2.08940 2.70954 2.66160 2.86180 2.06822 2.09021 2.08471 2.08622 2.78244 2.08968 2.68433 2.69667 2.66009 2.65467 2.06820 2.66010 2.06413 2.66814 2.06600 1.93556 2.13604 1.92636 1.98865 1.88966 1.92532 1.88145 1.84749 2.14514 2.09696 2.03964 2.13899 2.07346 2.06985 2.14005 2.02185 2.12092 1.91682 1.93439 1.95819 1.88710 1.87392 1.89105 1.94819 1.92048 1.94212 1.88990 1.88920 1.87148 2.14797 2.04840 2.08542 2.06415 2.10721 2.11156 2.11675 2.06194 2.10448 1.94133 1.93996 1.92894 1.88719 1.85556 1.90840 2.10831 2.14547 2.02913 2.14517 2.10104 2.03697 2.10390 2.03421 2.14508 2.13052 2.03642 2.11625 2.05659 2.11088 2.11571 2.06878 2.11253 2.10188 2.07181 2.08295 2.12842 -0.10166 3.06865 0.51039 -2.68840 -3.06682 0.10071 1.75421 -1.32777 -0.42314 2.77806 -2.47344 0.72776 -1.14077 3.05842 0.94190 1.07233 -1.01167 -3.12819 3.08183 0.99784 -1.11868 -0.94376 -3.04250 1.16889 -3.12167 1.06277 -1.00902 1.13071 -0.96803 -3.03982 -3.07012 0.02560 0.01370 3.10942 -0.04867 3.06261 -3.13417 -0.02289 3.09621 0.01298 0.00040 -3.08283 3.11840 -0.01784 0.00518 -3.13106 -3.11718 0.04906 -0.03065 3.13559 0.02198 -3.12509 3.13886 -0.00821 1.22157 -2.95772 -0.83535 -1.89470 0.20920 2.33157 -3.12699 0.01627 -0.00968 3.13359 0.00207 -3.14016 -3.14114 -0.00018 -3.14076 0.00076 0.00240 -3.13927 3.13967 -0.00173 -0.00131 3.14047 -0.00302 3.14072 3.13865 -0.00080 3.14041 0.00068 -0.00137 -3.14110 -3.13829 0.00142 0.00116 3.14088 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00001 -0.00002 -0.00002 0.00000 0.00002 0.00005 -0.00005 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00002 -0.00003 0.00001 -0.00003 0.00002 0.00002 0.00008 0.00001 0.00005 0.00007 -0.00003 -0.00018 -0.00003 0.00004 -0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00004 0.00002 -0.00002 0.00002 0.00001 -0.00003 0.00002 0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00003 0.00001 0.00088 0.00048 -0.00021 -0.00023 -0.00007 -0.00013 -0.00005 -0.00019 0.00000 -0.00014 -0.00002 -0.00016 -0.00055 -0.00051 -0.00053 -0.00065 -0.00060 -0.00062 -0.00046 -0.00041 -0.00043 0.00010 0.00006 0.00005 0.00009 0.00005 0.00005 -0.00004 -0.00009 -0.00009 -0.00018 -0.00008 -0.00005 0.00006 -0.00009 0.00034 -0.00022 0.00020 -0.00008 -0.00005 -0.00018 -0.00016 0.00015 0.00021 -0.00024 -0.00018 0.00004 -0.00008 0.00002 -0.00010 0.00012 0.00007 0.00024 0.00019 -0.00302 -0.00287 -0.00306 -0.00315 -0.00299 -0.00318 -0.00026 -0.00031 -0.00020 -0.00026 -0.00009 -0.00005 -0.00004 0.00000 0.00005 0.00007 0.00000 0.00002 0.00004 -0.00001 -0.00001 -0.00005 0.00000 -0.00004 -0.00001 -0.00005 -0.00001 0.00001 0.00003 0.00005 0.00001 -0.00001 0.00005 0.00003 3.46122 3.43713 2.66000 1.87024 2.67727 2.48016 2.89815 2.94443 2.92026 2.10900 2.66134 2.69762 2.69295 2.06943 2.66769 2.08825 2.08966 2.08919 2.08740 2.08789 2.08942 2.70952 2.66160 2.86179 2.06821 2.09018 2.08472 2.08626 2.78247 2.08967 2.68432 2.69666 2.66009 2.65466 2.06820 2.66010 2.06413 2.66814 2.06600 1.93558 2.13605 1.92644 1.98855 1.88952 1.92529 1.88151 1.84763 2.14529 2.09681 2.03965 2.13897 2.07347 2.06986 2.14001 2.02189 2.12093 1.91687 1.93438 1.95825 1.88704 1.87389 1.89104 1.94820 1.92053 1.94206 1.88991 1.88919 1.87148 2.14797 2.04838 2.08543 2.06417 2.10719 2.11157 2.11672 2.06196 2.10450 1.94141 1.93997 1.92899 1.88726 1.85552 1.90822 2.10828 2.14552 2.02912 2.14518 2.10102 2.03698 2.10392 2.03417 2.14510 2.13050 2.03644 2.11625 2.05656 2.11090 2.11573 2.06879 2.11253 2.10186 2.07182 2.08292 2.12844 -0.10079 3.06912 0.51018 -2.68863 -3.06689 0.10058 1.75416 -1.32797 -0.42314 2.77792 -2.47345 0.72760 -1.14132 3.05791 0.94137 1.07168 -1.01227 -3.12881 3.08137 0.99742 -1.11912 -0.94366 -3.04244 1.16894 -3.12158 1.06282 -1.00897 1.13067 -0.96811 -3.03991 -3.07031 0.02553 0.01364 3.10947 -0.04875 3.06294 -3.13439 -0.02270 3.09614 0.01292 0.00022 -3.08300 3.11856 -0.01763 0.00494 -3.13125 -3.11714 0.04898 -0.03063 3.13549 0.02210 -3.12502 3.13910 -0.00802 1.21855 -2.96059 -0.83841 -1.89784 0.20620 2.32839 -3.12725 0.01596 -0.00988 3.13333 0.00197 -3.14021 -3.14118 -0.00018 -3.14071 0.00082 0.00240 -3.13925 3.13971 -0.00174 -0.00132 3.14042 -0.00302 3.14068 3.13864 -0.00085 3.14040 0.00069 -0.00134 -3.14104 -3.13828 0.00141 0.00122 3.14091 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000008 0.004967 0.000909 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.258036e-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 1 2 3 3 4 4 5 5 5 5 6 6 7 7 8 9 9 9 10 10 10 11 12 12 13 14 14 14 15 15 16 16 17 18 18 19 19 20 20 17 21 8 34 11 15 6 9 10 22 7 8 11 23 13 24 25 26 27 28 29 12 13 14 30 31 32 33 16 35 17 18 19 20 36 21 37 21 38 1.8316 1.8189 1.4076 0.9897 1.4167 1.3125 1.5337 1.5581 1.5453 1.116 1.4083 1.4275 1.4251 1.0951 1.4117 1.105 1.1058 1.1055 1.1046 1.1049 1.1057 1.4338 1.4085 1.5144 1.0945 1.1061 1.1032 1.104 1.4724 1.1058 1.4205 1.427 1.4077 1.4048 1.0944 1.4077 1.0923 1.4119 1.0933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 11 6 6 6 9 9 10 5 5 7 6 6 11 3 3 6 5 5 5 24 24 25 5 5 5 27 27 28 4 4 7 11 11 13 8 8 12 12 12 12 31 31 32 4 4 16 15 15 17 1 1 16 16 16 20 17 17 21 18 18 21 2 2 19 3 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 34 15 9 10 22 10 22 22 7 8 8 11 23 23 6 13 13 24 25 26 25 26 26 27 28 29 28 29 29 7 12 12 13 14 14 12 30 30 31 32 33 32 33 33 16 35 35 17 18 18 16 19 19 20 36 36 21 37 37 21 38 38 19 20 20 110.8993 122.386 110.3723 113.9413 108.2697 110.3127 107.799 105.8531 122.9073 120.1471 116.8627 122.5552 118.8006 118.5935 122.616 115.8435 121.5195 109.8258 110.8324 112.1963 108.1229 107.3677 108.349 111.623 110.0354 111.2754 108.2836 108.2429 107.2276 123.0698 117.3645 119.4856 118.2669 120.7344 120.9832 121.2809 118.1406 120.5778 111.23 111.1514 110.5203 108.1278 106.3155 109.3433 120.7972 122.9265 116.2607 122.909 120.3809 116.71 120.5444 116.5518 122.9038 122.0698 116.6783 121.252 117.8342 120.9445 121.2213 118.5323 121.039 120.4286 118.706 119.3443 121.9497 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 34 34 15 15 11 11 9 9 10 10 22 22 6 6 6 10 10 10 22 22 22 6 6 6 9 9 9 22 22 22 5 5 8 8 5 5 7 7 6 6 23 23 3 3 6 6 4 4 7 7 11 11 14 14 11 11 11 13 13 13 4 4 35 35 15 15 18 18 15 15 17 17 1 1 16 16 16 16 36 36 17 17 37 37 18 18 38 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 8 8 11 11 15 15 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 8 8 8 8 11 11 11 11 13 13 13 13 12 12 12 12 13 13 13 13 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 6 13 7 12 16 35 7 8 7 8 7 8 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 11 23 11 23 3 13 3 13 4 12 4 12 12 30 12 30 13 14 13 14 8 30 8 30 31 32 33 31 32 33 17 18 17 18 1 19 1 19 20 36 20 36 21 37 21 37 21 38 21 38 2 20 2 20 2 19 2 -5.8247 175.8205 29.2433 -154.0338 -175.7159 5.7704 100.509 -76.0758 -24.2444 159.1708 -141.7176 41.6976 -65.3613 175.2344 53.9668 61.44 -57.9643 -179.2319 176.5761 57.1718 -64.0959 -54.0734 -174.3224 66.9725 -178.8586 60.8924 -57.8128 64.7851 -55.4639 -174.1691 -175.9049 1.4668 0.7847 178.1565 -2.7886 175.4744 -179.5747 -1.3118 177.4 0.7436 0.0231 -176.6334 178.6713 -1.0224 0.2969 -179.3967 -178.6012 2.811 -1.756 179.6563 1.2595 -179.0543 179.8436 -0.4702 69.9909 -169.4648 -47.8619 -108.5582 11.986 133.589 -179.1634 0.9324 -0.5545 179.5412 0.1185 -179.9177 -179.974 -0.0102 -179.9525 0.0433 0.1375 -179.8667 179.89 -0.0993 -0.0752 179.9355 -0.1731 179.95 179.8313 -0.0456 179.9323 0.039 -0.0784 -179.9716 -179.811 0.0815 0.0666 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 305.0939999999998 AuxInfo=1/0/N:9,10,14,18,20,13,19,7,15,5,12,16,21,6,17,11,8,2,1,4,3/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2/rA:38ClClON2CC3C3C3CCC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s3s6;s5;s5;s4s7;s11;s8s12;s12;s4;s15;s1s16;s16;s17;s18;s2s19s20;s5;s7;s9;s9;s9;s10;s10;s10;s13;s14;s14;s14;s3;s15;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.359940 0.000000 8.706327 12.286638 0.000000 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4.743431 6.487972 5.828771 7.030960 7.790748 7.751893 9.038243 9.000647 9.561865 3.096196 3.345764 0.000000 8.601368 12.790886 4.113080 6.837640 2.208185 3.503337 4.467060 4.217710 1.105805 2.787263 5.739112 6.191843 5.526420 7.659615 7.157661 8.447310 9.114688 9.292550 10.417865 10.573038 11.064657 2.502449 4.482449 1.790009 0.000000 8.759018 12.455063 2.803627 6.079861 2.225199 2.771619 3.874888 2.981105 1.105545 3.525074 4.855990 4.968005 4.149455 6.344955 6.708401 8.040503 8.949489 8.678165 10.251469 10.007663 10.706365 2.568014 4.285727 1.781209 1.792970 0.000000 5.614066 10.607875 4.710666 5.117457 2.205971 2.821254 3.015328 4.061332 3.522293 1.104605 4.315985 5.232351 5.098270 6.650293 4.919728 6.202827 6.558924 7.406232 7.930164 8.651307 8.857683 2.522487 2.636019 3.810816 3.816317 4.395428 0.000000 6.925064 11.816484 5.006212 6.382216 2.186037 3.524370 4.074669 4.704365 2.795011 1.104870 5.494596 6.322501 5.966754 7.815781 6.276518 7.518111 7.868934 8.657770 9.193126 9.884255 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2.653792 1.103182 5.185014 6.056330 7.423518 5.840902 8.408514 7.019401 8.205691 6.746891 5.594935 6.938761 8.011452 6.539556 7.354519 8.416603 7.480882 2.423820 1.788789 0.000000 7.010004 8.089030 5.685303 2.662161 6.398612 4.901345 4.160351 4.537408 6.891406 7.132327 2.795866 2.164323 3.338693 1.103981 3.892075 4.529395 5.938543 4.144951 6.828270 5.306852 6.534273 6.997832 4.879156 6.633424 7.994289 6.703901 7.096589 8.204792 6.952323 3.645769 1.768701 1.800718 0.000000 8.972585 12.905561 0.989694 6.120072 2.465644 2.547573 3.935219 1.988676 2.839472 3.916892 4.713131 4.437649 3.233836 5.768625 6.827029 8.282989 9.233102 8.970325 10.606892 10.370636 11.096231 1.934059 4.672079 3.762608 3.390395 2.386945 4.276275 4.312432 4.665367 3.532335 6.339639 5.817378 6.484818 0.000000 2.655199 6.703155 6.351386 2.126761 4.899281 4.066176 2.747802 5.010174 5.899143 4.475621 2.687877 4.024844 4.991942 4.764406 1.105810 2.198091 2.740826 3.484400 4.145973 4.672730 4.910531 5.660147 2.248225 5.554699 6.701485 6.490848 4.044468 5.485728 4.039469 6.010321 4.667160 5.829057 4.753893 6.548527 0.000000 4.983602 4.978985 7.908044 2.490537 7.467460 6.209572 4.923299 6.540479 8.017807 7.589586 3.812993 4.379601 5.768618 3.962454 2.679053 2.153277 3.403804 1.094444 3.922105 2.183236 3.426645 8.307768 4.974368 7.453005 9.025029 8.218626 7.449454 8.656408 7.043081 6.441666 3.941836 4.906821 3.158022 8.472775 3.772006 0.000000 2.874977 2.923233 11.140125 5.871402 9.542429 8.841117 7.472001 9.762819 10.323025 8.806256 7.110709 8.268277 9.510388 8.361313 4.720978 3.470944 2.180797 3.920394 1.092293 3.456851 2.183715 10.374948 6.817798 9.710130 11.015830 10.993160 8.381498 9.615453 8.088758 10.426400 8.025591 9.439918 7.891561 11.363893 4.838482 5.014348 0.000000 5.736197 2.928386 10.441137 4.930027 9.822168 8.657091 7.316914 9.068314 10.331542 9.750643 6.308829 6.901461 8.296180 6.324107 4.695069 3.469490 3.905700 2.180023 3.451695 1.093279 2.179990 10.704980 7.176433 9.660066 11.286242 10.601663 9.570363 10.770158 9.080473 8.926557 6.153612 7.170978 5.457657 10.985414 5.632545 2.536307 4.355324 0.000000 0.4983158 0.0992660 0.0865762 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= 241 242 242 242 242 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 14196 NPrTT= 70615 LenC2= 11565 LenP2D= 35803. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 3.37D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 241 241 242 242 242 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1706.43522242035 -1706.54327370990 -0.108051289551 -1706.80547933921 -0.262205629309 -1706.79539400849 0.010085330718 -1706.85058089734 -0.055186888848 -1706.85702074426 -0.006439846917 -1706.85719077366 -0.000170029403 -1706.85724876278 -0.000057989115 -1706.85744420451 -0.000195441733 -1706.85744317661 0.000001027897 -1706.85744463189 -0.000001455281 -1706.85744491811 -0.000000286219 -1706.85744497472 -0.000000056604 -1706.85744497579 -0.000000001075 -1706.85744497582 -0.000000000034 -1706.85744497589 -0.000000000064 -1706.85744497589 -0.000000000002 -1706.85744498 17 1.701316499256e+03 -7.559130198462e+03 2.379668405985e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753621. IVT= 224546 IEndB= 224546 NGot= 939524096 MDV= 363660136 LenX= 363660136 LenY= 363592095 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.75084319e-01 -9.00200576e-01 -1.46440726e-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 17 17 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 0.014388906 -0.014938935 0.043260617 -0.045184932 -0.000425783 -0.008062823 0.030742800 -0.004152924 0.001455595 0.015309693 0.008744047 0.000654086 0.005759040 0.002940345 0.000259390 0.003614134 0.000811263 0.000827470 -0.002912583 -0.003595824 0.001523522 -0.003834108 0.001890146 0.000951826 0.003778761 -0.001597989 -0.006015021 0.003188339 -0.001986140 0.006148602 -0.012961471 -0.000308140 -0.005133656 0.002873921 0.002175706 -0.002401141 -0.003604360 -0.001186981 -0.000238846 -0.012266484 0.008448620 -0.003092859 -0.016857676 -0.004402631 -0.003078313 0.013488988 -0.002715572 0.001546885 -0.012429098 0.005693308 -0.026752746 0.003172980 0.005238535 -0.008296711 -0.002594117 -0.001481144 0.003663103 0.002260360 0.004277015 -0.008451610 0.022720679 -0.000170595 0.004991619 -0.007801438 -0.008875177 -0.000785814 -0.002912022 -0.002940645 -0.001231576 -0.006144053 -0.001422358 0.001208754 0.004486293 -0.005725799 0.000434849 0.001353270 0.003339579 -0.004176870 0.000699182 0.003068596 0.004628766 0.004487795 -0.005592963 -0.000263425 -0.006132933 -0.001197768 -0.002121756 0.001492761 0.002369702 0.000187722 -0.002678221 0.001152828 0.002897622 0.005060512 0.002149598 0.000464590 -0.001415139 -0.001569492 0.000370500 -0.004178952 0.010906283 0.000082699 0.005799690 0.001811982 0.003489097 0.001325099 -0.000826719 0.001964557 -0.000600582 -0.000134177 0.000723380 -0.001495033 0.000230201 -0.001632085 0.045184932 0.008977115 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1706.87704350961 -1706.87705372953 -0.000010219921 -1706.87705369166 0.000000037875 -1706.87705375863 -0.000000066968 -1706.87705376190 -0.000000003267 -1706.87705376326 -0.000000001363 -1706.87705376337 -0.000000000112 -1706.87705376335 0.000000000019 -1706.87705376 8 1.700289572630e+03 -7.508845974758e+03 2.355086112002e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753621. IVT= 224546 IEndB= 224546 NGot= 939524096 MDV= 363660136 LenX= 363660136 LenY= 363592095 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= 33930 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 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 -100.717356 -100.714685 -18.798266 -14.007577 -9.986462 -9.984419 -9.970177 -9.950167 -9.942827 -9.939331 -9.936140 -9.932820 -9.930734 -9.929345 -9.920791 -9.919994 -9.910966 -9.902912 -9.897691 -9.897139 -9.886601 -9.196333 -9.193674 -7.022047 -7.019487 -7.008381 -7.008061 -7.005753 -7.005253 -0.976000 -0.863597 -0.833578 -0.800932 -0.782491 -0.761865 -0.742808 -0.706582 -0.691652 -0.689744 -0.668078 -0.628935 -0.624071 -0.598087 -0.575185 -0.566729 -0.551534 -0.527346 -0.517030 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-0.04944 0.00652 -0.12193 0.01388 -0.08537 -0.03112 -0.06903 -0.00896 -0.00372 -0.00316 -0.01034 -0.00840 0.00221 0.00185 0.00551 0.08346 -0.00318 0.01296 0.00195 -0.04325 0.02828 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74384 1.22401 0.97477 1.00997 1.08946 0.93060 1.80057 1.79385 1.79300 0.22736 0.22824 0.22833 0.89646 0.80751 0.79635 0.91241 0.80551 0.79035 0.74384 1.22401 0.97467 1.01026 1.08978 0.92835 1.78212 1.80295 1.80237 0.22885 0.22746 0.22754 0.66142 0.92410 0.91632 0.56595 0.96992 0.96081 1.13230 0.85943 0.94830 0.90017 1.01078 1.15495 1.28847 0.25880 0.35135 0.50718 1.15967 0.83037 0.87668 0.75235 0.97042 1.00645 0.96270 0.03611 0.19485 0.27447 1.17432 0.81412 0.71879 0.61228 0.88191 0.86151 0.87130 0.14575 0.06915 0.06992 1.17433 0.81391 0.74453 0.41353 0.91138 0.88280 0.80705 -0.21813 -0.17166 0.22259 1.17433 0.81388 0.74597 0.58533 0.92034 0.93091 0.77644 0.13162 0.18310 0.25474 1.17445 0.81385 0.76989 0.37688 0.75165 0.95888 0.81706 0.03205 0.04447 0.19788 1.17427 0.81431 0.72500 0.68931 0.91666 0.91305 0.86792 0.22741 0.20622 0.13668 1.17425 0.81430 0.72397 0.71042 0.90831 0.88619 0.91128 0.19686 0.18498 0.20770 1.17432 0.81393 0.75585 0.40974 0.83658 0.92749 0.83111 0.02545 -0.02064 0.20258 1.17443 0.81387 0.75738 0.42522 0.91636 0.89948 0.75172 -0.18270 -0.12742 0.18129 1.17431 0.81401 0.74619 0.56184 0.92204 0.91695 0.80166 0.13092 0.22605 0.25700 1.17419 0.81430 0.72443 0.72344 0.92661 0.88118 0.92587 0.21818 0.18364 0.23557 1.17438 0.81403 0.76451 0.53628 0.90428 0.83696 0.84692 0.01933 0.21632 0.24673 1.17434 0.81387 0.75420 0.43163 0.91499 0.85002 0.84645 -0.13515 -0.12137 -0.06912 1.17450 0.81381 0.74294 0.73168 0.92142 0.81123 0.79382 0.08573 0.09180 0.11157 1.17439 0.81396 0.75649 0.56675 0.92711 0.84747 0.82966 0.07371 0.19582 0.17837 1.17434 0.81404 0.75106 0.51788 0.90576 0.87043 0.85384 0.02839 0.16719 0.14369 1.17437 0.81408 0.75248 0.52128 0.91450 0.85410 0.85294 0.00509 0.14526 0.18285 1.17452 0.81398 0.75326 0.63752 0.75718 0.89235 0.87925 -0.03859 0.10504 0.12019 0.51661 0.30197 0.51638 0.23985 0.50893 0.26371 0.51065 0.27306 0.51140 0.26594 0.51011 0.25897 0.51078 0.26726 0.51099 0.27829 0.51190 0.22939 0.50700 0.25632 0.51206 0.26906 0.50583 0.24938 0.48366 0.16209 0.51211 0.24741 0.50784 0.20779 0.50704 0.21072 0.51060 0.22901 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 Cl Cl 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 -0.052594 -0.040741 -0.411749 -0.064069 -0.219056 0.419661 -0.516659 0.062934 -0.670824 -0.718259 0.043599 0.390379 -0.550970 -0.807405 -0.359745 0.540140 -0.278502 -0.363737 -0.226625 -0.216966 -0.094711 0.181415 0.243773 0.227363 0.216290 0.222666 0.230918 0.221963 0.210714 0.258716 0.236686 0.218886 0.244789 0.354244 0.240476 0.284366 0.282245 0.260387 0.00000 9.62551178e-01 -5.39289737e-01 4.90512098e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4466 -1.3707 0.1247 2.8072 -137.6241 -132.6221 -140.1164 -12.8789 4.3187 -3.5036 -0.8365 4.1654 -3.3289 -12.8789 4.3187 -3.5036 291.9416 95.5422 -32.7497 63.9861 -31.0278 10.2570 51.3670 30.8771 -17.0235 6.8397 -12798.3064 -2175.7814 -807.4061 -519.3193 131.4036 -190.7478 332.6796 102.6918 351.0883 -2426.3866 -2235.1596 -501.6363 28.4624 26.9088 -89.6494 0 -1706.8770538 8.258E-9 1.134E-5 -0.621937,3.0968712,-2.4749341,-9.5751423,3.2108392,-2.6048709 C01[X(C17H17Cl2N1O1)] 0.9625512 -0.5392897 0.0490512 @ 0.000000415 -0.000010452 0.000002526 -0.000003077 0.000000192 -0.000000686 -0.000007173 -0.000014765 0.000034015 -0.000019656 -0.000011171 0.000005873 0.000036157 -0.000006710 -0.000013799 -0.000046895 -0.000024500 0.000025939 0.000000346 0.000004529 0.000000901 0.000016979 0.000018214 -0.000036859 -0.000008847 -0.000004343 0.000017404 0.000003559 -0.000000207 -0.000002480 0.000017577 0.000012120 0.000003617 -0.000011554 -0.000003641 0.000003827 0.000005919 -0.000004550 0.000007579 0.000003832 -0.000011017 0.000010299 0.000027705 0.000010482 -0.000000959 -0.000023301 -0.000003296 -0.000006093 -0.000003112 0.000011072 -0.000010862 0.000015801 -0.000001001 0.000005513 -0.000000117 -0.000003634 0.000005077 -0.000005065 -0.000004802 0.000004525 0.000011430 -0.000000219 0.000002681 0.000006299 0.000026501 -0.000005267 -0.000000938 0.000004044 -0.000000910 0.000003433 -0.000003966 -0.000013888 -0.000003361 0.000003338 0.000000807 0.000005428 0.000004087 -0.000012713 -0.000000187 -0.000005758 -0.000001146 -0.000004172 0.000003830 -0.000000720 -0.000003775 0.000002291 -0.000013965 -0.000001858 0.000001778 0.000001685 -0.000003778 0.000001828 0.000001364 -0.000000768 0.000006352 0.000003341 0.000001566 0.000004072 -0.000000773 -0.000002561 0.000005504 -0.000013848 -0.000001071 -0.000002982 -0.000002637 -0.000004079 0.000000074 0.000001099 0.000000619 -0.000003875 -0.000001346 -0.000001720 0.000000583 0.000000880 305.0939999999998 AuxInfo=1/0/N:9,10,14,18,20,13,19,7,15,5,12,16,21,6,17,11,8,2,1,4,3/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2/rA:38ClClON2CC3C3C3CCC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s3s6;s5;s5;s4s7;s11;s8s12;s12;s4;s15;s1s16;s16;s17;s18;s2s19s20;s5;s7;s9;s9;s9;s10;s10;s10;s13;s14;s14;s14;s3;s15;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000232776 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C17H17Cl2NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 305.0939999999998 0 1 AuxInfo=1/0/N:9,10,14,18,20,13,19,7,15,5,12,16,21,6,17,11,8,2,1,4,3/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2/rA:38ClClON2CC3C3C3CCC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s3s6;s5;s5;s4s7;s11;s8s12;s12;s4;s15;s1s16;s16;s17;s18;s2s19s20;s5;s7;s9;s9;s9;s10;s10;s10;s13;s14;s14;s14;s3;s15;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5014.inp" -scrdir="/scratch/" chk=000232776-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 000232776 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 35 35 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 34.9688527 34.9688527 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 3 3 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000165 0.000042 0.061295 0.018490 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.195549e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1746.5932357588 260 596 260 84 84 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 38 38 38 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 0 305.0939999999998 AuxInfo=1/0/N:9,10,14,18,20,13,19,7,15,5,12,16,21,6,17,11,8,2,1,4,3/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2/rA:38ClClON2CC3C3C3CCC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s3s6;s5;s5;s4s7;s11;s8s12;s12;s4;s15;s1s16;s16;s17;s18;s2s19s20;s5;s7;s9;s9;s9;s10;s10;s10;s13;s14;s14;s14;s3;s15;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.530354 0.000000 8.891966 12.505660 0.000000 4.479724 6.879749 5.640267 0.000000 7.036014 11.358496 2.960429 5.081089 0.000000 6.526926 10.417892 2.487035 3.791032 1.533651 0.000000 5.287623 9.010876 3.732336 2.498238 2.585023 1.408333 0.000000 7.599132 11.098745 1.407627 4.236851 2.566882 1.427506 2.416195 0.000000 7.990960 11.969194 3.369315 5.829102 1.558129 2.538425 3.497696 3.254284 0.000000 6.152900 10.908314 4.435317 5.285387 1.545349 2.581416 2.984667 3.880561 2.547079 0.000000 5.323208 8.285082 4.226112 1.416732 3.903349 2.484775 1.425053 2.821175 4.699004 4.400436 0.000000 6.635170 9.164056 3.701582 2.435243 4.420409 2.889317 2.469423 2.457918 5.115234 5.280306 1.433826 0.000000 7.641738 10.540138 2.388863 3.717034 3.873962 2.477424 2.802519 1.411677 4.499133 5.043117 2.439753 1.408459 0.000000 7.173018 8.820253 4.930064 2.859995 5.934460 4.403716 3.863416 3.847914 6.570518 6.758249 2.562943 1.514400 2.544252 0.000000 3.169703 6.128132 6.488903 1.312450 5.402247 4.350845 2.956198 5.090573 6.255088 5.222675 2.391968 3.620643 4.800879 4.090693 0.000000 2.831419 4.655896 7.923002 2.422671 6.803897 5.798043 4.393529 6.518039 7.569417 6.510157 3.745699 4.834268 6.118807 4.967626 1.472403 0.000000 1.831587 4.086714 8.975106 3.726341 7.526247 6.715679 5.332161 7.591229 8.344094 6.956830 4.932433 6.115089 7.335577 6.327361 2.541345 1.420487 0.000000 4.134153 4.098375 8.490497 2.868026 7.720003 6.577307 5.208192 7.091984 8.345647 7.622169 4.280422 5.082493 6.460473 4.834755 2.515876 1.427014 2.424123 0.000000 2.764273 2.783754 10.321669 4.906774 8.900663 8.084891 6.689945 8.927166 9.654584 8.310225 6.204703 7.309713 8.590493 7.338914 3.841570 2.484296 1.407658 2.828103 0.000000 4.643202 2.796204 9.891292 4.272770 9.063593 7.963498 6.584502 8.494402 9.652221 8.879866 5.684959 6.449455 7.837998 6.069481 3.816654 2.477610 2.812460 1.404789 2.465464 0.000000 4.077785 1.818855 10.707393 5.095621 9.568165 8.608537 7.201241 9.299873 10.223976 9.161015 6.491490 7.424538 8.783049 7.201166 4.309286 2.837049 2.411101 2.421107 1.407664 1.411921 0.000000 7.777312 12.252037 2.668338 5.858250 1.116018 2.161182 3.391682 2.730493 2.176315 2.139123 4.599288 4.899344 4.115447 6.387777 6.208728 7.646392 8.356327 8.580846 9.751627 9.943658 10.447986 0.000000 4.515229 8.572988 4.635403 2.731552 2.788611 2.160706 1.095097 3.412727 3.653677 2.615319 2.173422 3.453531 3.896958 4.733320 2.713791 4.046985 4.765999 5.047934 6.128162 6.348459 6.784615 3.715682 0.000000 7.544817 11.260580 4.110357 5.454228 2.194728 2.826074 3.372620 3.701877 1.105047 2.799693 4.509355 5.097820 4.743431 6.487972 5.828771 7.030959 7.790748 7.751893 9.038242 9.000647 9.561865 3.096196 3.345764 0.000000 8.601368 12.790887 4.113079 6.837640 2.208185 3.503338 4.467060 4.217710 1.105805 2.787263 5.739113 6.191843 5.526420 7.659615 7.157661 8.447310 9.114688 9.292550 10.417865 10.573038 11.064657 2.502449 4.482449 1.790010 0.000000 8.759018 12.455063 2.803626 6.079861 2.225199 2.771619 3.874888 2.981106 1.105545 3.525074 4.855991 4.968006 4.149456 6.344955 6.708401 8.040503 8.949490 8.678166 10.251469 10.007663 10.706365 2.568013 4.285727 1.781210 1.792970 0.000000 5.614066 10.607875 4.710665 5.117456 2.205970 2.821254 3.015328 4.061331 3.522293 1.104605 4.315985 5.232351 5.098270 6.650293 4.919728 6.202827 6.558925 7.406233 7.930164 8.651308 8.857683 2.522488 2.636019 3.810816 3.816317 4.395428 0.000000 6.925063 11.816484 5.006212 6.382216 2.186037 3.524370 4.074668 4.704364 2.795012 1.104870 5.494596 6.322501 5.966754 7.815780 6.276518 7.518110 7.868934 8.657770 9.193125 9.884255 10.101005 2.435934 3.688169 3.167862 2.579469 3.811227 1.790711 0.000000 5.560792 10.151572 5.068852 4.924379 2.202398 2.914735 2.891655 4.318783 2.789287 1.105663 4.258393 5.330131 5.326751 6.746960 4.744819 5.910902 6.302810 7.011122 7.604153 8.206659 8.444355 3.079560 2.203495 2.587225 3.110070 3.819580 1.790895 1.779561 0.000000 8.648026 11.302061 2.559395 4.610246 4.721468 3.451368 3.896337 2.155930 5.230645 5.993403 3.442992 2.179432 1.094453 2.767823 5.755792 7.009158 8.267168 7.221305 9.479996 8.561931 9.583389 4.798583 4.990827 5.558359 6.211028 4.697385 6.054671 6.853216 6.346694 0.000000 6.901027 8.512284 5.533739 3.001057 6.435846 4.913667 4.272888 4.443589 7.265578 7.113582 2.953416 2.174851 3.206722 1.106094 4.024913 4.792881 6.067011 4.694174 7.036754 5.866114 6.923671 6.824361 5.060853 7.227023 8.328831 7.131871 6.835797 8.185143 7.139927 3.420512 0.000000 8.269300 9.773058 4.888807 3.936027 6.405123 4.910413 4.636156 4.060337 6.933581 7.405052 3.473902 2.171653 2.653791 1.103182 5.185014 6.056329 7.423517 5.840901 8.408513 7.019400 8.205691 6.746891 5.594934 6.938761 8.011452 6.539556 7.354519 8.416602 7.480881 2.423820 1.788789 0.000000 7.010004 8.089030 5.685303 2.662161 6.398612 4.901345 4.160351 4.537408 6.891405 7.132326 2.795866 2.164323 3.338693 1.103981 3.892075 4.529395 5.938543 4.144951 6.828271 5.306852 6.534273 6.997832 4.879156 6.633424 7.994289 6.703901 7.096588 8.204792 6.952323 3.645768 1.768701 1.800718 0.000000 8.972585 12.905561 0.989693 6.120072 2.465645 2.547573 3.935219 1.988677 2.839472 3.916892 4.713132 4.437649 3.233836 5.768625 6.827030 8.282989 9.233103 8.970325 10.606893 10.370637 11.096231 1.934059 4.672079 3.762608 3.390395 2.386945 4.276275 4.312432 4.665368 3.532336 6.339639 5.817378 6.484818 0.000000 2.655199 6.703155 6.351386 2.126760 4.899281 4.066176 2.747802 5.010174 5.899143 4.475621 2.687877 4.024844 4.991943 4.764405 1.105811 2.198091 2.740826 3.484400 4.145973 4.672730 4.910531 5.660147 2.248225 5.554699 6.701486 6.490848 4.044468 5.485728 4.039469 6.010321 4.667160 5.829057 4.753893 6.548527 0.000000 4.983602 4.978986 7.908044 2.490537 7.467460 6.209572 4.923300 6.540479 8.017807 7.589585 3.812992 4.379601 5.768618 3.962454 2.679053 2.153277 3.403804 1.094444 3.922105 2.183236 3.426645 8.307768 4.974368 7.453005 9.025029 8.218626 7.449454 8.656407 7.043081 6.441666 3.941836 4.906820 3.158022 8.472775 3.772006 0.000000 2.874977 2.923233 11.140125 5.871402 9.542429 8.841116 7.472002 9.762819 10.323025 8.806256 7.110708 8.268277 9.510388 8.361312 4.720977 3.470944 2.180796 3.920394 1.092292 3.456851 2.183714 10.374949 6.817797 9.710130 11.015830 10.993160 8.381499 9.615453 8.088757 10.426399 8.025591 9.439917 7.891561 11.363893 4.838482 5.014348 0.000000 5.736198 2.928386 10.441137 4.930028 9.822168 8.657091 7.316915 9.068315 10.331543 9.750643 6.308829 6.901461 8.296180 6.324107 4.695069 3.469490 3.905700 2.180023 3.451696 1.093279 2.179990 10.704981 7.176434 9.660066 11.286243 10.601664 9.570364 10.770158 9.080473 8.926557 6.153612 7.170977 5.457658 10.985415 5.632545 2.536308 4.355324 0.000000 C17H17Cl2NO 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 0 305.0939999999998 AuxInfo=1/0/N:9,10,14,18,20,13,19,7,15,5,12,16,21,6,17,11,8,2,1,4,3/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2/rA:38ClClON2CC3C3C3CCC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s3s6;s5;s5;s4s7;s11;s8s12;s12;s4;s15;s1s16;s16;s17;s18;s2s19s20;s5;s7;s9;s9;s9;s10;s10;s10;s13;s14;s14;s14;s3;s15;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4983159 0.0992660 0.0865762 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= 14196 NPrTT= 70615 LenC2= 11565 LenP2D= 35803. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 3.37D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 242 242 242 242 242 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1706.48750273068 -1706.52963169777 -0.042128967093 -1706.74887397241 -0.219242274637 -1703.44354976816 3.305324204244 -1706.52925154835 -3.085701780190 -1706.85853124410 -0.329279695745 -1706.87547835678 -0.016947112677 -1706.87650998539 -0.001031628612 -1706.87693290303 -0.000422917647 -1706.87695996998 -0.000027066942 -1706.87696153826 -0.000001568289 -1706.87706849141 -0.000106953146 -1706.87706821396 0.000000277448 -1706.87706848629 -0.000000272323 -1706.87706882888 -0.000000342591 -1706.87706885472 -0.000000025847 -1706.87706885731 -0.000000002586 -1706.87706885750 -0.000000000193 -1706.87706885755 -0.000000000046 -1706.87706885755 0.000000000001 -1706.87706886 20 1.700289424970e+03 -7.508845788351e+03 2.355086058765e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=584754049. IVT= 224974 IEndB= 224974 NGot= 939524096 MDV= 363659708 LenX= 363659708 LenY= 363591667 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= 33930 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523452 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=584540459. 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.48D-14 1.00D-09 XBig12= 1.68D+03 3.38D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.48D-14 1.00D-09 XBig12= 2.51D+02 3.20D+00. 114 vectors produced by pass 2 Test12= 1.48D-14 1.00D-09 XBig12= 1.23D+00 1.30D-01. 114 vectors produced by pass 3 Test12= 1.48D-14 1.00D-09 XBig12= 1.41D-03 3.75D-03. 79 vectors produced by pass 4 Test12= 1.48D-14 1.00D-09 XBig12= 3.37D-07 4.47D-05. 10 vectors produced by pass 5 Test12= 1.48D-14 1.00D-09 XBig12= 6.10D-11 6.01D-07. 2 vectors produced by pass 6 Test12= 1.48D-14 1.00D-09 XBig12= 1.48D-14 8.63D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 547 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 263.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 448.056 -4.094 225.753 -11.810 -8.588 115.226 853.394 -42.954 438.784 -35.458 -31.795 186.906 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3377.700S 2017-12-15T09:40:49.000+01:00 -100.71735 -100.71469 -18.79827 -14.00758 -9.98646 -9.98442 -9.97018 -9.95017 -9.94283 -9.93933 -9.93614 -9.93282 -9.93074 -9.92935 -9.92079 -9.91999 -9.91096 -9.90291 -9.89769 -9.89714 -9.88660 -9.19633 -9.19368 -7.02204 -7.01949 -7.00837 -7.00805 -7.00576 -7.00526 -0.97600 -0.86360 -0.83358 -0.80093 -0.78249 -0.76187 -0.74281 -0.70658 -0.69165 -0.68974 -0.66808 -0.62894 -0.62407 -0.59809 -0.57519 -0.56673 -0.55153 -0.52735 -0.51703 -0.48137 -0.47122 -0.46861 -0.44060 -0.43296 -0.42201 -0.41093 -0.40428 -0.40105 -0.39800 -0.39331 -0.38140 -0.37876 -0.37212 -0.36202 -0.34989 -0.34895 -0.34239 -0.33964 -0.33696 -0.33460 -0.32442 -0.32062 -0.31774 -0.31388 -0.30499 -0.29388 -0.29246 -0.28472 -0.27868 -0.27210 -0.24254 -0.23480 -0.22156 -0.21700 -0.18387 -0.10298 -0.06217 -0.04468 -0.03866 -0.03106 -0.00475 0.00146 0.02069 0.07492 0.08606 0.09318 0.09941 0.10262 0.10878 0.11060 0.11632 0.11969 0.13142 0.13644 0.14266 0.14683 0.15193 0.15593 0.15989 0.16430 0.16899 0.17207 0.17985 0.18617 0.19122 0.19442 0.19685 0.20447 0.21850 0.22040 0.23529 0.23878 0.24552 0.25058 0.25773 0.26276 0.26778 0.27247 0.27844 0.28840 0.29725 0.30503 0.30967 0.31668 0.31838 0.32222 0.32974 0.33153 0.33775 0.34327 0.34539 0.35411 0.36068 0.36730 0.36932 0.37585 0.38363 0.38779 0.39113 0.39381 0.39660 0.40098 0.40385 0.41011 0.41915 0.43188 0.43456 0.44021 0.45103 0.45800 0.46696 0.47054 0.47642 0.49121 0.50204 0.50415 0.52587 0.52925 0.53618 0.54776 0.55915 0.57321 0.59084 0.59255 0.61074 0.62400 0.62796 0.64005 0.64476 0.67189 0.67936 0.68605 0.69465 0.70023 0.70708 0.71930 0.73408 0.74242 0.75649 0.76360 0.78953 0.81464 0.85465 0.85984 0.88180 0.89500 0.91615 0.91692 0.94076 0.95252 0.96249 0.97315 0.97941 0.98797 1.00780 1.01712 1.03585 1.04437 1.06083 1.07181 1.08240 1.08808 1.09856 1.11104 1.11551 1.12438 1.12904 1.15060 1.16623 1.19024 1.19410 1.22237 1.24668 1.27251 1.30240 1.31682 1.33192 1.36810 1.42107 1.43678 1.51656 1.73964 5.85979 5.87000 5.89125 5.89686 5.90279 5.92570 8.77756 8.84868 22.26064 22.32773 22.48428 22.53689 22.55541 22.56258 22.58693 22.61685 22.62620 22.63990 22.66005 22.66409 22.68321 22.69575 22.72619 22.75890 22.80707 31.55786 41.52051 217.67387 217.75913 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 Cl Cl 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 -0.052626 -0.040760 -0.411744 -0.064026 -0.219314 0.419803 -0.516727 0.062913 -0.670767 -0.718226 0.043660 0.390348 -0.550951 -0.807352 -0.359838 0.540158 -0.278455 -0.363810 -0.226665 -0.216905 -0.094700 0.181481 0.243787 0.227363 0.216289 0.222681 0.230908 0.221966 0.210713 0.258696 0.236672 0.218873 0.244793 0.354260 0.240457 0.284408 0.282261 0.260376 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 Cl Cl O N C C C C C C C C C C C C C C C C C -0.052626 -0.040760 -0.057484 -0.064026 -0.037834 0.419803 -0.272940 0.062913 -0.004435 -0.054638 0.043660 0.390348 -0.292255 -0.107015 -0.119381 0.540158 -0.278455 -0.079402 0.055596 0.043471 -0.094700 0.00000 9.43027188e-01 5.50353927e-01 1.66751939e-01 4.48055929e+02 -4.09382213e+00 2.25753118e+02 -1.18100030e+01 -8.58754147e+00 1.15226313e+02 -4.7492 -3.6027 -0.0012 -0.0005 0.0022 4.3674 15.9074 27.9872 36.2077 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.8370 27.7911 36.1928 51.4885 78.9539 92.2242 99.2292 115.2582 152.6956 160.6871 175.2895 192.9591 198.2298 212.7683 216.8421 238.4831 270.9448 281.8833 305.9096 314.1682 339.4499 348.4714 359.6757 373.8390 400.6784 419.5890 438.4414 456.8158 459.8296 477.3694 516.7339 545.6234 553.5101 584.5965 643.1636 664.4832 673.1902 714.4987 718.6437 736.9304 745.9753 825.0109 837.9651 856.0306 865.0293 880.0854 884.9181 891.0521 917.0504 961.0699 963.8701 987.5880 1000.0604 1020.2413 1036.2371 1047.1900 1078.0811 1092.1113 1116.0775 1123.8530 1130.7729 1160.2840 1172.9858 1210.3860 1222.2258 1258.7632 1262.2010 1282.1274 1290.3273 1331.0429 1340.1650 1371.8662 1381.2799 1386.8954 1396.0709 1398.1831 1399.9605 1411.9061 1452.4419 1454.7447 1465.9161 1471.0118 1476.1750 1484.1750 1491.8582 1500.4526 1542.7621 1558.6040 1585.5101 1594.6942 1627.2874 2892.4938 2976.0576 2982.7086 2984.8473 3007.3860 3064.8330 3072.1731 3074.3782 3080.8031 3086.1137 3095.4961 3142.3827 3155.5945 3156.2138 3177.5983 3185.1788 3571.0250 6.9130 4.2873 6.4889 4.1613 3.0514 1.2243 3.3233 5.8582 7.9600 5.4355 4.0701 2.7849 4.7673 2.8763 4.1687 1.5204 1.2831 2.1130 3.7576 3.4188 1.2293 4.7201 4.4512 9.2330 4.4564 4.4800 3.5459 4.3280 3.8012 3.6273 3.3688 5.3245 5.0411 3.7427 6.7324 5.5594 4.5822 4.4261 5.9309 5.1332 3.0530 4.4091 1.3655 3.2797 1.4048 1.5021 2.6202 1.5760 1.1897 1.4333 1.5343 1.3986 1.4741 3.9159 2.5899 1.6003 2.3863 1.9144 2.4346 1.8057 1.3784 1.9230 2.0995 2.3634 1.7057 1.6357 1.6307 1.4026 2.5250 1.8201 2.4498 2.1948 1.2069 3.9546 1.3234 2.9573 1.4017 2.7897 1.0968 2.6629 1.0471 1.0784 1.1613 1.1175 1.0572 2.8444 7.1198 7.0103 6.3591 7.2909 6.7357 1.0820 1.0351 1.0358 1.0372 1.0866 1.0954 1.1005 1.0997 1.0995 1.1003 1.1005 1.0897 1.0887 1.0920 1.0966 1.0938 1.0652 0.0010 0.0020 0.0050 0.0065 0.0112 0.0061 0.0193 0.0459 0.1093 0.0827 0.0737 0.0611 0.1104 0.0767 0.1155 0.0509 0.0555 0.0989 0.2072 0.1988 0.0835 0.3377 0.3393 0.7603 0.4215 0.4647 0.4016 0.5321 0.4736 0.4870 0.5300 0.9339 0.9100 0.7536 1.6408 1.4462 1.2235 1.3313 1.8047 1.6424 1.0010 1.7681 0.5649 1.4160 0.6194 0.6855 1.2089 0.7373 0.5895 0.7800 0.8399 0.8037 0.8686 2.4015 1.6385 1.0339 1.6341 1.3453 1.7868 1.3437 1.0384 1.5253 1.7020 2.0400 1.5012 1.5270 1.5307 1.3585 2.4769 1.8999 2.5924 2.4338 1.3568 4.4817 1.5197 3.4062 1.6186 3.2766 1.3633 3.3203 1.3257 1.3748 1.4910 1.4503 1.3863 3.7730 9.9842 10.0336 9.4186 10.9241 10.5091 5.3335 5.4015 5.4291 5.4446 5.7904 6.0621 6.1197 6.1239 6.1488 6.1744 6.2131 6.3396 6.3873 6.4094 6.5238 6.5379 8.0033 0.4015 0.0068 0.7858 0.3534 0.2679 0.5128 0.8475 0.1589 2.1138 0.7300 3.5351 3.1728 7.5137 4.9710 2.1157 0.9643 0.7940 3.8275 13.0700 7.0952 100.2753 8.7530 4.2906 8.1502 25.7960 22.0373 4.4979 9.0551 3.3775 7.9856 1.9142 8.0349 9.0017 4.1584 5.2414 2.2921 5.8440 11.5660 4.8157 37.9158 1.9968 0.9945 30.5454 50.3701 19.8110 2.7217 16.3930 30.6058 6.0364 2.9049 7.7312 4.5367 17.4141 57.4466 6.8537 15.0820 57.0906 3.6525 32.4486 14.6453 140.2457 34.9463 22.7259 103.4137 0.7616 4.8287 13.6142 8.6230 63.0686 53.8576 5.1320 9.3878 17.4404 11.9214 41.7519 7.3667 5.6459 9.9530 20.4364 81.8320 9.4882 47.7729 33.2685 10.1212 9.6312 71.4200 42.9352 39.9384 45.5384 46.0464 61.9610 43.0500 37.9105 19.8493 23.6206 40.8749 17.1069 25.4819 17.4122 65.0354 39.0986 23.5963 5.4411 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