Gaussian 09 GINC-KIMIK2065 CBGUSER 000193158 EM64L-G09RevD.01 22-Oct-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 349.10349999999977 0 1 AuxInfo=1/0/N:16,17,14,15,20,21,18,19,10,13,12,11,24,23,9,22,8,7,2,1,6,4,5,3/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,23.1/rA:37ClClOOO1N2C3C3C3CC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s3;s6s7;s3s6;s9;s7;s8;s10;s11;s11;s12;s12;s14;s15;s16;s17;s4s5s13;s1s18s19;s2s20s21;s10;s10;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15035.inp" -scrdir="/scratch/" chk=000193158.chk nprocshared=4 mem=3GB #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 000193158 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 35 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 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 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 6 6 7 7 8 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 23 24 7 9 22 37 22 8 9 8 11 12 10 13 25 26 14 15 16 17 22 27 28 18 29 19 30 20 31 21 32 23 33 23 34 24 35 24 36 1.7235 1.7256 1.4077 1.4143 1.3764 0.9956 1.2075 1.4198 1.3244 1.3874 1.451 1.4607 1.4789 1.5303 1.1196 1.1158 1.4073 1.4075 1.4065 1.4069 1.4982 1.1193 1.1142 1.3955 1.0925 1.3955 1.092 1.396 1.091 1.396 1.0928 1.3977 1.0908 1.3976 1.0906 1.3971 1.09 1.397 1.0902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 22 8 3 3 8 6 6 7 3 3 6 9 9 9 13 13 25 7 7 14 8 8 16 10 10 10 22 22 27 11 11 18 11 11 19 12 12 20 12 12 21 14 14 23 15 15 23 16 16 24 17 17 24 4 4 5 1 1 18 2 2 20 3 4 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 9 37 9 8 11 11 7 12 12 6 10 10 13 25 26 25 26 26 14 15 15 16 17 17 22 27 28 27 28 28 18 29 29 19 30 30 20 31 31 21 32 32 23 33 33 23 34 34 24 35 35 24 36 36 5 13 13 18 19 19 20 21 21 104.8979 112.7613 106.5907 108.0086 115.3281 136.6544 108.4382 121.0956 130.4611 112.0565 115.0347 132.907 111.0814 109.5763 110.2717 110.1274 110.7824 104.8199 119.9005 120.0147 120.0827 120.1183 119.8842 119.9936 110.8763 110.6481 111.3374 109.4706 110.3111 103.9849 120.0571 120.064 119.8782 120.1468 119.6466 120.2063 120.1818 120.09 119.7258 120.1683 119.6668 120.1631 118.8624 120.5639 120.5734 118.773 120.6329 120.5941 118.7733 120.6205 120.6055 118.777 120.6006 120.622 120.0144 109.4537 130.5315 118.9573 118.9685 122.0742 118.9227 118.9786 122.0985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 7 7 37 37 9 9 8 8 3 3 11 11 3 3 8 8 6 6 7 7 3 3 3 6 6 6 9 9 9 25 25 25 26 26 26 7 7 15 15 7 7 14 14 8 8 17 17 8 8 16 16 10 10 27 27 28 28 11 11 29 29 11 11 30 30 12 12 31 31 12 12 32 32 14 14 33 33 15 15 34 34 16 16 35 35 17 17 36 36 3 3 3 3 4 4 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 7 7 9 9 22 22 8 8 9 9 8 8 8 8 11 11 11 11 12 12 12 12 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 22 22 22 22 22 22 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 8 11 6 10 5 13 7 12 3 10 6 12 6 12 14 15 14 15 16 17 16 17 13 25 26 13 25 26 22 27 28 22 27 28 22 27 28 18 29 18 29 19 30 19 30 20 31 20 31 21 32 21 32 4 5 4 5 4 5 23 33 23 33 23 34 23 34 24 35 24 35 24 36 24 36 1 19 1 19 1 18 1 18 2 21 2 21 2 20 2 20 -0.7677 178.3316 0.3195 -179.2491 0.6992 -179.1046 -0.7366 178.53 0.248 179.7143 0.9417 -178.233 -177.8722 2.9531 -147.4631 32.0073 31.289 -149.2406 -142.0983 37.1845 36.9873 -143.7299 -138.6828 99.4127 -15.4691 41.863 -80.0415 165.0767 -174.3947 -52.7298 62.387 -52.8118 68.8531 -176.0301 62.6852 -175.6498 -60.533 -179.8211 0.4765 0.7089 -178.9935 179.8969 -0.2941 -0.6337 179.1753 -179.8008 0.7546 0.9172 -178.5274 179.7666 -0.7241 -0.9497 178.5597 -170.0927 10.1308 67.5545 -112.222 -46.285 133.9385 -0.306 179.922 179.397 -0.3751 0.1576 -179.9076 -179.6504 0.2844 -0.2691 -179.961 179.1774 -0.5145 0.3331 -179.8888 -179.1739 0.6043 179.9057 -0.1764 -0.3223 179.5956 -179.8313 0.2508 0.2338 -179.684 179.774 -0.3583 -0.5341 179.3337 -179.8062 0.3262 0.4157 -179.4519 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 203 222 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 37 37 37 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= 80741 LenC2= 12645 LenP2D= 39145. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 7.10D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00030 0.00053 0.00165 0.00403 0.00939 0.01342 0.01687 0.01731 0.01770 0.01923 0.01995 0.02004 0.02050 0.02063 0.02073 0.02079 0.02109 0.02113 0.02120 0.02128 0.02129 0.02132 0.02135 0.02135 0.02137 0.02138 0.02532 0.03058 0.03596 0.03944 0.04233 0.04439 0.04923 0.05126 0.06944 0.09281 0.11934 0.13015 0.14931 0.15744 0.15927 0.15981 0.15998 0.16000 0.16001 0.16011 0.16054 0.16674 0.17384 0.21985 0.21995 0.22546 0.22967 0.23114 0.23537 0.24031 0.24593 0.24747 0.24968 0.24998 0.25005 0.25055 0.25522 0.25844 0.27256 0.28813 0.29786 0.31632 0.31673 0.32048 0.32433 0.32908 0.33085 0.34122 0.34494 0.34587 0.34597 0.34661 0.34732 0.34766 0.34799 0.35153 0.35824 0.37234 0.38615 0.39605 0.40429 0.41474 0.41524 0.41700 0.41858 0.44168 0.44889 0.44969 0.45389 0.45720 0.46100 0.46191 0.46373 0.47924 0.48327 0.49808 0.50715 0.58712 0.95093 RFO step: Lambda=-1.21350070D-07. 1 2 0.00055033 0.00000031 0.00000084 0.00000083 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 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 3.44127 3.44554 2.69992 2.67118 2.64747 1.88188 2.36420 2.69607 2.50128 2.64488 2.76644 2.78483 2.82292 2.90921 2.09020 2.09109 2.69032 2.69104 2.68704 2.68733 2.86166 2.08725 2.08994 2.66289 2.06740 2.66297 2.06735 2.66495 2.06831 2.66421 2.06733 2.66337 2.06666 2.66202 2.06651 2.66260 2.06675 2.66176 2.06669 1.83591 1.90820 1.85844 1.86423 2.01507 2.40211 1.90166 2.07845 2.30193 1.96402 2.05369 2.26539 1.94004 1.91510 1.91913 1.92898 1.91888 1.83918 2.11948 2.09270 2.07031 2.13636 2.07595 2.06988 1.94738 1.94526 1.93259 1.90265 1.89642 1.83562 2.10947 2.09658 2.07691 2.11125 2.08465 2.08727 2.11081 2.09820 2.07383 2.11289 2.07376 2.09650 2.07711 2.10334 2.10266 2.07543 2.10548 2.10227 2.07518 2.10553 2.10239 2.07353 2.10723 2.10242 2.13177 1.93569 2.21570 2.07971 2.08085 2.12259 2.07859 2.08083 2.12371 -0.02332 3.06558 0.00721 3.13594 -0.01014 3.12387 -0.02672 3.06958 0.01166 -3.11510 0.03105 -3.05736 -3.03992 0.15486 -2.62309 0.47798 0.44362 -2.73850 -2.60819 0.48472 0.47583 -2.71444 3.07084 0.93185 -1.08336 -0.08622 -2.22521 2.04277 3.05308 -1.09853 0.93838 -1.09915 1.03242 3.06934 0.92395 3.05552 -1.19075 3.12195 0.00360 0.02037 -3.09798 -3.12041 0.01870 -0.01820 3.12091 3.11788 0.00486 0.02481 -3.08822 -3.12269 0.00859 -0.02791 3.10337 3.03730 -0.11233 0.88138 -2.26825 -1.11028 2.02327 -0.00731 -3.13505 3.11130 -0.01644 0.00302 -3.13741 -3.13609 0.00667 -0.00433 -3.13234 3.10908 -0.01893 0.01040 -3.13431 -3.12075 0.01773 3.14112 -0.00853 -0.01432 3.11921 -3.13901 0.01065 0.00142 -3.13210 3.13835 -0.01401 -0.01680 3.11403 -3.14137 0.01100 0.00333 -3.12748 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00002 -0.00006 0.00002 0.00003 0.00001 0.00002 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0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00002 0.00010 0.00007 0.00020 0.00001 0.00007 -0.00002 -0.00011 0.00000 -0.00006 -0.00003 -0.00009 0.00004 0.00002 0.00007 0.00005 -0.00006 -0.00003 0.00001 0.00004 -0.00072 -0.00074 -0.00069 -0.00063 -0.00066 -0.00060 0.00070 0.00058 0.00058 0.00071 0.00058 0.00058 0.00068 0.00055 0.00055 -0.00003 -0.00002 -0.00001 0.00000 0.00003 0.00001 0.00001 -0.00001 0.00003 0.00002 0.00001 0.00000 -0.00003 -0.00003 -0.00001 -0.00001 0.00109 0.00123 0.00120 0.00133 0.00123 0.00136 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 3.44130 3.44557 2.69991 2.67118 2.64745 1.88188 2.36419 2.69608 2.50128 2.64488 2.76645 2.78483 2.82291 2.90919 2.09020 2.09110 2.69032 2.69104 2.68704 2.68732 2.86166 2.08727 2.08993 2.66290 2.06740 2.66297 2.06735 2.66495 2.06831 2.66422 2.06733 2.66337 2.06666 2.66201 2.06650 2.66259 2.06674 2.66175 2.06668 1.83592 1.90821 1.85844 1.86423 2.01506 2.40212 1.90166 2.07846 2.30193 1.96401 2.05366 2.26543 1.94007 1.91508 1.91913 1.92899 1.91889 1.83914 2.11948 2.09270 2.07032 2.13635 2.07595 2.06988 1.94736 1.94522 1.93267 1.90258 1.89649 1.83559 2.10947 2.09657 2.07691 2.11125 2.08465 2.08728 2.11081 2.09820 2.07383 2.11288 2.07376 2.09650 2.07709 2.10334 2.10266 2.07542 2.10548 2.10228 2.07517 2.10554 2.10240 2.07352 2.10723 2.10243 2.13176 1.93569 2.21571 2.07970 2.08084 2.12261 2.07858 2.08083 2.12373 -0.02334 3.06558 0.00724 3.13604 -0.01006 3.12407 -0.02671 3.06964 0.01164 -3.11521 0.03105 -3.05742 -3.03995 0.15476 -2.62305 0.47800 0.44369 -2.73844 -2.60825 0.48468 0.47585 -2.71440 3.07012 0.93110 -1.08405 -0.08685 -2.22587 2.04217 3.05378 -1.09796 0.93896 -1.09844 1.03301 3.06992 0.92462 3.05607 -1.19020 3.12192 0.00357 0.02036 -3.09799 -3.12039 0.01871 -0.01820 3.12090 3.11791 0.00488 0.02481 -3.08822 -3.12273 0.00856 -0.02792 3.10336 3.03839 -0.11110 0.88258 -2.26692 -1.10905 2.02463 -0.00731 -3.13504 3.11129 -0.01644 0.00302 -3.13742 -3.13608 0.00667 -0.00434 -3.13235 3.10909 -0.01892 0.01040 -3.13431 -3.12075 0.01773 3.14113 -0.00853 -0.01432 3.11921 -3.13901 0.01065 0.00143 -3.13210 3.13835 -0.01401 -0.01680 3.11403 -3.14136 0.01101 0.00334 -3.12748 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000009 0.004100 0.000550 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.579363e-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 6 6 7 7 8 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 23 24 7 9 22 37 22 8 9 8 11 12 10 13 25 26 14 15 16 17 22 27 28 18 29 19 30 20 31 21 32 23 33 23 34 24 35 24 36 1.821 1.8233 1.4287 1.4135 1.401 0.9958 1.2511 1.4267 1.3236 1.3996 1.4639 1.4737 1.4938 1.5395 1.1061 1.1066 1.4237 1.424 1.4219 1.4221 1.5143 1.1045 1.106 1.4091 1.094 1.4092 1.094 1.4102 1.0945 1.4098 1.094 1.4094 1.0936 1.4087 1.0935 1.409 1.0937 1.4085 1.0936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 22 8 3 3 8 6 6 7 3 3 6 9 9 9 13 13 25 7 7 14 8 8 16 10 10 10 22 22 27 11 11 18 11 11 19 12 12 20 12 12 21 14 14 23 15 15 23 16 16 24 17 17 24 4 4 5 1 1 18 2 2 20 3 4 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 9 37 9 8 11 11 7 12 12 6 10 10 13 25 26 25 26 26 14 15 15 16 17 17 22 27 28 27 28 28 18 29 29 19 30 30 20 31 31 21 32 32 23 33 33 23 34 34 24 35 35 24 36 36 5 13 13 18 19 19 20 21 21 105.1901 109.3317 106.4809 106.8122 115.455 137.6306 108.9572 119.0864 131.8911 112.5298 117.6679 129.7972 111.1562 109.7271 109.9583 110.5223 109.9434 105.3773 121.4372 119.903 118.6202 122.4043 118.9433 118.5953 111.5765 111.4549 110.7292 109.0137 108.657 105.1733 120.8637 120.1249 118.9983 120.966 119.4419 119.592 120.9405 120.218 118.8217 121.0594 118.8176 120.1203 119.0094 120.5124 120.4734 118.9135 120.6351 120.4514 118.8993 120.6381 120.458 118.8045 120.7354 120.4598 122.1413 110.9066 126.9504 119.1588 119.2241 121.6155 119.0947 119.2231 121.6794 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 9 7 7 37 37 9 9 8 8 3 3 11 11 3 3 8 8 6 6 7 7 3 3 3 6 6 6 9 9 9 25 25 25 26 26 26 7 7 15 15 7 7 14 14 8 8 17 17 8 8 16 16 10 10 27 27 28 28 11 11 29 29 11 11 30 30 12 12 31 31 12 12 32 32 14 14 33 33 15 15 34 34 16 16 35 35 17 17 36 3 3 3 3 4 4 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 7 7 9 9 22 22 8 8 9 9 8 8 8 8 11 11 11 11 12 12 12 12 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 22 22 22 22 22 22 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 8 11 6 10 5 13 7 12 3 10 6 12 6 12 14 15 14 15 16 17 16 17 13 25 26 13 25 26 22 27 28 22 27 28 22 27 28 18 29 18 29 19 30 19 30 20 31 20 31 21 32 21 32 4 5 4 5 4 5 23 33 23 33 23 34 23 34 24 35 24 35 24 36 24 36 1 19 1 19 1 18 1 18 2 21 2 21 2 20 2 -1.3363 175.6446 0.4132 179.6762 -0.5808 178.9845 -1.5307 175.8738 0.6681 -178.4823 1.7788 -175.1739 -174.1747 8.8726 -150.2922 27.3862 25.4174 -156.9042 -149.4385 27.7722 27.2633 -155.526 175.9463 53.3909 -62.072 -4.9398 -127.4952 117.0419 174.9286 -62.9414 53.7653 -62.9765 59.1535 175.8603 52.9383 175.0682 -68.225 178.8743 0.2061 1.1669 -177.5013 -178.7866 1.0714 -1.0431 178.8149 178.6412 0.2782 1.4213 -176.9417 -178.9172 0.4921 -1.5993 177.81 174.0244 -6.4362 50.4994 -129.9612 -63.6143 115.9251 -0.4188 -179.625 178.2642 -0.942 0.1731 -179.7603 -179.6846 0.382 -0.2482 -179.47 178.1372 -1.0846 0.5958 -179.5826 -178.8059 1.0157 179.9731 -0.4888 -0.8203 178.7177 -179.8519 0.6103 0.0816 -179.4561 179.8142 -0.8025 -0.9626 178.4208 -179.987 0.6305 0.1909 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 349.10349999999977 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 0.74381 1.22405 0.97433 1.00997 1.08744 0.92480 1.79464 1.79200 1.80238 0.22752 0.22772 0.22746 0.82543 0.79194 0.91765 0.76406 0.71025 0.95642 0.74381 1.22405 0.97431 1.01000 1.08690 0.92475 1.79094 1.79544 1.80265 0.22789 0.22758 0.22730 0.77749 0.83412 0.92271 0.69519 0.78936 0.95321 1.13243 0.85917 0.95984 0.90304 1.02870 1.18009 1.20722 0.20025 0.33494 0.44868 1.13231 0.85943 0.95088 0.87617 1.03458 1.22148 1.21026 0.23870 0.45574 0.43649 1.13246 0.85923 0.97486 0.83094 1.24626 1.07499 1.09013 0.36668 0.33732 0.29161 1.15979 0.83024 0.88685 0.77188 0.91263 1.12589 0.87908 -0.01260 0.26672 0.28194 1.17433 0.81373 0.76399 0.38424 0.75158 0.94514 0.87151 -0.03842 -0.02984 0.23157 1.17427 0.81385 0.75440 0.43258 0.86568 0.90569 0.84462 -0.06850 0.04035 0.26245 1.17450 0.81393 0.79205 0.31023 0.92153 0.75563 0.82693 -0.10987 0.10889 0.20644 1.17418 0.81423 0.71974 0.67592 0.85247 0.92566 0.92810 0.09235 0.15245 0.17712 1.17427 0.81381 0.75253 0.43941 0.91281 0.90033 0.82895 -0.14999 -0.09888 0.10011 1.17428 0.81379 0.75270 0.44673 0.88589 0.89337 0.85476 -0.05657 -0.08030 -0.04059 1.17421 0.81422 0.72586 0.64050 0.85091 0.92087 0.92592 0.08766 0.16867 0.18786 1.17435 0.81392 0.75241 0.55517 0.90181 0.92883 0.79576 0.05678 0.17914 0.21895 1.17435 0.81396 0.75190 0.55337 0.93834 0.89624 0.79124 0.18484 0.05798 0.21175 1.17435 0.81392 0.75184 0.55343 0.87992 0.90744 0.84068 0.08244 0.20679 0.18159 1.17436 0.81395 0.75311 0.55696 0.90246 0.87923 0.84089 0.15073 0.09561 0.22153 1.17435 0.81404 0.75147 0.51341 0.93851 0.88902 0.80533 0.19208 -0.04269 0.18478 1.17435 0.81404 0.75115 0.51965 0.89243 0.93196 0.80819 -0.05789 0.17717 0.19933 1.17434 0.81404 0.75101 0.51290 0.90803 0.87462 0.85122 0.16998 -0.00581 0.17194 1.17435 0.81404 0.75117 0.51735 0.87790 0.91346 0.84152 -0.00136 0.19620 0.12781 1.17461 0.81395 0.81095 0.20082 0.92215 0.75268 0.78664 0.11365 0.13326 0.10766 1.17438 0.81396 0.75413 0.61750 0.88156 0.85446 0.86061 0.00683 0.00545 0.19888 1.17438 0.81396 0.75387 0.61868 0.83180 0.86959 0.89455 0.02735 0.04400 0.13768 0.49956 0.24003 0.50252 0.24082 0.49686 0.21774 0.50150 0.23137 0.51477 0.21345 0.51412 0.22364 0.51649 0.21398 0.51302 0.22049 0.51312 0.22581 0.51333 0.22775 0.51385 0.22682 0.51368 0.22878 0.47097 0.15122 1.2889 0.2675 -0.8403 1.5617 -149.2431 -158.4219 -151.8579 -4.3736 -8.5809 -7.8500 3.9312 -5.2476 1.3164 -4.3736 -8.5809 -7.8500 270.9094 -33.5772 22.6683 116.9212 -51.4734 -49.9714 38.0512 -10.9911 17.2783 -8.9999 -9496.5267 -7312.6010 -467.5988 -215.0039 -745.6352 453.9109 -162.4616 -246.3714 6.7097 -3116.1626 -1901.0433 -1280.3958 -4.7407 -117.5207 144.4698 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 0 349.10349999999977 AuxInfo=1/0/N:16,17,14,15,20,21,18,19,10,13,12,11,24,23,9,22,8,7,2,1,6,4,5,3/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,23.1/rA:37ClClOOO1N2C3C3C3CC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s3;s6s7;s3s6;s9;s7;s8;s10;s11;s11;s12;s12;s14;s15;s16;s17;s4s5s13;s1s18s19;s2s20s21;s10;s10;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.215270 0.000000 6.826193 8.363682 0.000000 12.992564 11.082335 6.183858 0.000000 11.863226 11.825863 5.265794 2.322258 0.000000 8.395853 6.894792 2.276799 5.206605 5.186660 0.000000 6.107680 7.153550 1.428739 7.139889 6.521684 2.300384 0.000000 7.215725 6.118495 2.270895 6.630323 6.466878 1.426700 1.399611 0.000000 8.163118 8.137643 1.413527 4.903746 4.342504 1.323621 2.257808 2.204294 0.000000 9.272551 9.435431 2.488085 3.761335 2.868389 2.552384 3.668501 3.678979 1.493826 0.000000 4.644034 7.536105 2.445883 8.517957 7.711201 3.756815 1.463938 2.670132 3.619492 4.914128 0.000000 7.565660 4.645556 3.726449 7.520938 7.675700 2.500264 2.623933 1.473668 3.587953 5.002796 3.470679 0.000000 10.625069 9.407219 3.812577 2.402093 2.477114 2.928626 4.740322 4.321591 2.502308 1.539490 6.118565 5.377735 0.000000 4.104604 6.934846 3.717145 9.557794 8.943942 4.580437 2.518718 3.285796 4.726857 6.100838 1.423657 3.559720 7.175960 0.000000 4.104027 8.822797 2.851785 9.005521 7.847163 4.710702 2.499918 3.853096 4.229307 5.260656 1.424038 4.787294 6.651285 2.448853 0.000000 6.973067 4.106069 4.525519 8.827832 8.856901 3.762139 3.217650 2.537599 4.694098 6.147035 3.545200 1.421921 6.654016 3.314035 4.778857 0.000000 8.837653 4.105890 4.702538 7.282356 7.862683 2.917351 3.818660 2.494464 4.200657 5.431288 4.783239 1.422072 5.419951 4.781375 6.125805 2.445354 0.000000 2.793496 7.742678 4.863612 10.866712 10.109379 5.965295 3.809581 4.682114 6.008249 7.314772 2.463892 4.884637 8.479952 1.409142 2.829058 4.403430 6.089826 0.000000 2.793820 9.479520 4.236458 10.381889 9.148511 6.066902 3.798018 5.098979 5.623701 6.626969 2.465507 5.845197 8.038777 2.831427 1.409183 5.596195 7.199260 2.460147 0.000000 7.768591 2.794289 5.915645 9.777755 10.027684 4.919391 4.613720 3.826793 5.978243 7.398246 4.860630 2.464260 7.739356 4.382345 6.080536 1.410228 2.828052 5.272648 6.758140 0.000000 9.486279 2.795723 6.053181 8.400904 9.156883 4.304839 5.053914 3.798768 5.597388 6.812213 5.830534 2.465501 6.702292 5.580816 7.193520 2.830506 1.409840 6.751939 8.142510 2.460434 0.000000 11.792443 10.838717 5.008814 1.400979 1.251079 4.427444 6.100666 5.802835 3.844238 2.525440 7.414465 6.882114 1.514327 8.546685 7.774444 8.137030 6.897858 9.802694 9.133945 9.221789 8.143379 0.000000 1.821042 8.978019 5.051940 11.220672 10.183358 6.575932 4.286654 5.413853 6.363617 7.521903 2.823000 5.864376 8.840240 2.428653 2.426872 5.419156 7.164007 1.409396 1.408680 6.390668 7.931917 10.046292 0.000000 8.987442 1.823303 6.542349 9.571980 10.144036 5.116375 5.352794 4.295250 6.334659 7.664541 5.839879 2.822267 7.742046 5.392129 7.152653 2.427858 2.425956 6.378202 7.930269 1.408986 1.408542 9.207371 7.573934 0.000000 9.199849 10.136393 2.732201 4.063750 2.907554 3.282552 4.021222 4.256512 2.137845 1.106087 5.092984 5.637849 2.188006 6.251697 5.325730 6.784723 6.082117 7.377403 6.606926 8.068191 7.483552 2.810956 7.513706 8.351031 0.000000 9.372483 9.989474 2.796359 4.060166 2.694320 3.235643 4.053044 4.228257 2.141133 1.106560 5.182489 5.559883 2.180970 6.490459 5.286655 6.558118 6.125390 7.626331 6.627350 7.837769 7.478246 2.723821 7.666565 8.221116 1.759837 0.000000 10.763866 9.109774 4.117244 2.588637 3.213770 2.955735 4.878063 4.320788 2.803231 2.198619 6.257356 5.253270 1.104527 7.155524 6.952014 6.622761 5.087775 8.484758 8.312890 7.630209 6.335873 2.145465 8.979157 7.488650 2.544123 3.107444 0.000000 10.830638 8.795063 4.090258 2.683201 3.143076 2.768398 4.801982 4.162085 2.721857 2.190532 6.236204 5.023285 1.105951 7.257548 6.851319 6.248369 4.986004 8.600964 8.259825 7.238690 6.176612 2.141924 9.022730 7.191365 3.107526 2.585008 1.755723 0.000000 4.956090 6.041550 4.069855 9.455700 9.107520 4.389412 2.752972 3.052477 4.809109 6.244754 2.187936 2.966049 7.128342 1.094019 3.445238 2.755905 4.012494 2.162700 3.925036 3.671895 4.693434 8.568938 3.416530 4.528990 6.450625 6.770723 6.973255 7.150108 0.000000 4.962940 9.440442 2.531550 8.429125 7.079603 4.615283 2.710206 4.050729 3.888800 4.685278 2.180882 5.183390 6.148618 3.440837 1.093996 5.338894 6.481078 3.923020 2.169151 6.698325 7.645345 7.135260 3.419218 7.717195 4.746628 4.532519 6.590430 6.385308 4.352174 0.000000 6.101569 4.956338 4.319806 9.224925 8.984035 4.100931 2.982911 2.778576 4.778147 6.232586 2.956934 2.187769 6.955729 2.772636 4.015455 1.094501 3.442751 3.715304 4.722048 2.162145 3.924464 8.397530 4.576121 3.415208 6.830203 6.507998 7.050532 6.607766 2.552550 4.621586 0.000000 9.449550 4.970986 4.617463 6.376522 7.133977 2.578016 4.026894 2.683096 3.850294 4.886397 5.180794 2.172300 4.658945 5.346850 6.476864 3.433032 1.093986 6.709147 7.644820 3.921795 2.175410 6.097629 7.724765 3.422069 5.503437 5.688158 4.191550 4.280259 4.632266 6.712642 4.343732 0.000000 2.923981 7.586410 5.828123 11.693578 11.055103 6.718000 4.694742 5.387626 6.890210 8.234836 3.456225 5.350583 9.324887 2.178670 3.922580 4.741473 6.429576 1.093632 3.448434 5.358585 6.904107 10.686940 2.178484 6.411431 8.293493 8.612148 9.245280 9.424196 2.494860 5.016497 4.161546 7.113830 0.000000 2.924348 10.503829 4.888525 10.889525 9.463854 6.877126 4.678257 6.018661 6.291805 7.134268 3.458253 6.842254 8.608517 3.924937 2.179942 6.596155 8.208102 3.448384 1.093548 7.760765 9.177701 9.585143 2.177535 8.960494 7.056715 7.001652 8.967747 8.868934 5.018452 2.506689 5.681025 8.621942 4.347555 0.000000 7.619085 2.923329 6.659667 10.783968 10.945705 5.880104 5.315553 4.715406 6.860690 8.295425 5.323064 3.456991 8.716548 4.715728 6.418662 2.181022 3.921558 5.357331 6.911961 1.093675 3.448410 10.187705 6.426148 2.177986 8.962611 8.659081 8.661466 8.202641 4.111595 7.098974 2.495353 5.015184 5.323858 7.871800 0.000000 10.503456 2.925888 6.874429 8.493489 9.505509 4.957349 5.980187 4.675185 6.268489 7.357150 6.828246 3.458487 7.039769 6.578753 8.202126 3.924107 2.181678 7.749512 9.174705 3.448555 1.093644 8.411917 8.957019 2.177579 8.016922 8.080713 6.565384 6.493866 5.651937 8.624757 5.017938 2.517818 7.857238 10.214078 4.347195 0.000000 13.750847 12.056953 6.961411 0.995846 2.399232 6.143718 7.997903 7.561525 5.743694 4.486840 9.344832 8.489924 3.271082 10.430153 9.742340 9.782124 8.274905 11.713325 11.102208 10.747371 9.388666 1.969302 12.000756 10.554924 4.681817 4.639293 3.522845 3.581614 10.373363 9.099847 10.145179 7.371934 12.565782 11.546158 11.743494 9.468366 0.000000 0.1574631 0.1119725 0.0663829 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= 252 252 252 252 252 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 80741 LenC2= 12555 LenP2D= 38728. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 7.45D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 251 251 251 253 253 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1892.41923481203 -1892.43451536217 -0.015280550138 -1892.72569430620 -0.291178944028 -1892.47223450038 0.253459805821 -1892.81747655265 -0.345242052270 -1892.83490218838 -0.017425635727 -1892.83639783444 -0.001495646069 -1892.83656572432 -0.000167889876 -1892.83657443472 -0.000008710400 -1892.83682672871 -0.000252293989 -1892.83683492973 -0.000008201026 -1892.83682959744 0.000005332294 -1892.83683618351 -0.000006586072 -1892.83683638598 -0.000000202468 -1892.83683639170 -0.000000005716 -1892.83683639209 -0.000000000391 -1892.83683639214 -0.000000000054 -1892.83683639212 0.000000000020 -1892.83683639 18 1.886773317579e+03 -8.600474412335e+03 2.747957796720e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 260580 IEndB= 260580 NGot= 402653184 MDV= 402489051 LenX= 402489051 LenY= 402409086 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 5.07103275e-01 1.05261842e-01 -3.30597584e-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 17 17 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.030523669 0.034665878 -0.003518508 -0.035576808 -0.028489079 -0.004891432 0.004173364 0.000362888 -0.001318085 0.008462347 -0.018723659 -0.023419632 0.021957162 0.038709383 0.054600768 0.007469392 -0.004287894 0.002317662 -0.003283913 0.005322115 -0.001588233 0.007359743 -0.000299613 0.003456364 -0.006930443 0.006128754 -0.001235377 0.007400834 0.003883485 0.011067064 0.003593189 -0.009598369 0.000611536 0.007474201 0.006929614 0.000565349 -0.011233009 -0.006914807 -0.003310750 -0.004877564 -0.005142867 0.003478181 0.007552913 0.002766677 -0.002458076 -0.001935515 0.004287013 -0.004056018 0.007138586 -0.002607205 0.004341166 -0.005618063 -0.004936056 0.003563055 0.005327327 0.004443002 -0.002792832 -0.003271344 0.005020524 -0.005191019 0.003241282 -0.005044609 0.004590432 -0.015500676 -0.028057445 -0.039521484 0.014496123 -0.016059626 0.001205043 0.016370764 0.013105952 0.002729251 -0.000008416 -0.000701365 -0.007043060 -0.004604563 -0.006933272 0.000368631 0.003674346 0.006936079 0.000635220 0.003622134 0.000667838 0.005546577 -0.000406460 -0.000147895 0.000775021 0.001086974 0.000146155 -0.000527215 0.000086290 0.001423002 -0.001476953 0.001055672 0.000593064 0.000288802 -0.001965762 0.000528456 0.000827983 -0.000116348 0.002119541 -0.000850125 -0.002165392 -0.000209789 -0.001737307 -0.000863289 -0.002247368 0.001008548 -0.002661410 0.002361501 0.002959454 0.054600768 0.011755374 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1892.80850877147 -1892.45836960064 0.350139170830 -1892.85231442009 -0.393944819450 -1892.85188586436 0.000428555730 -1892.85496876337 -0.003082899002 -1892.85528650689 -0.000317743527 -1892.85535130614 -0.000064799248 -1892.85535306950 -0.000001763354 -1892.85549074565 -0.000137676155 -1892.85549659521 -0.000005849563 -1892.85549438927 0.000002205940 -1892.85549688238 -0.000002493109 -1892.85549690620 -0.000000023815 -1892.85549690720 -0.000000001008 -1892.85549690740 -0.000000000194 -1892.85549690742 -0.000000000019 -1892.85549691 16 1.885659674473e+03 -8.534190410316e+03 2.715427433599e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 260580 IEndB= 260580 NGot= 402653184 MDV= 402489051 LenX= 402489051 LenY= 402409086 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.712813 -100.708082 -18.849160 -18.821649 -18.779844 -14.020595 -10.051499 -10.008231 -9.986308 -9.981181 -9.975766 -9.960737 -9.950171 -9.940154 -9.937134 -9.935183 -9.934617 -9.934428 -9.934378 -9.932833 -9.929819 -9.928427 -9.928235 -9.924133 -9.191817 -9.187093 -7.017565 -7.012814 -7.003921 -7.003446 -6.999198 -6.998758 -1.049248 -1.028590 -0.948694 -0.868323 -0.824628 -0.817666 -0.786721 -0.772943 -0.759605 -0.726750 -0.705896 -0.699047 -0.694317 -0.675046 -0.638119 -0.596850 -0.584912 -0.571413 -0.566160 -0.551135 -0.535278 -0.525629 -0.500770 -0.481008 -0.461952 -0.457614 -0.440685 -0.438982 -0.432378 -0.430160 -0.423660 -0.422177 -0.416785 -0.402456 -0.400539 -0.396183 -0.385851 -0.385467 -0.368648 -0.364780 -0.362036 -0.359491 -0.346162 -0.343690 -0.337015 -0.334632 -0.331409 -0.327948 -0.312422 -0.308192 -0.288521 -0.287037 -0.277989 -0.273668 -0.260020 -0.254404 -0.254017 -0.246896 -0.244404 -0.235252 -0.202339 -0.096658 -0.065505 -0.063461 -0.057663 -0.052698 -0.038957 -0.022958 -0.018807 0.015453 0.027055 0.053355 0.073942 0.081812 0.087334 0.090555 0.098457 0.102446 0.113155 0.125172 0.130502 0.135173 0.137472 0.141671 0.145621 0.148705 0.154240 0.157493 0.162426 0.166000 0.167757 0.181554 0.185650 0.191740 0.196101 0.213453 0.215445 0.218387 0.238302 0.242276 0.252571 0.255548 0.259906 0.263734 0.270521 0.275142 0.284798 0.287727 0.288564 0.295305 0.298481 0.311238 0.315758 0.320083 0.328023 0.328998 0.336248 0.341211 0.343761 0.349254 0.352338 0.358700 0.362087 0.365194 0.369541 0.370764 0.379236 0.380116 0.390747 0.396276 0.397608 0.402923 0.409596 0.412554 0.415484 0.419952 0.425562 0.432238 0.452118 0.456994 0.473856 0.481081 0.481549 0.485507 0.492145 0.496763 0.505537 0.516576 0.520057 0.537630 0.558561 0.570867 0.576015 0.598829 0.601961 0.605482 0.615324 0.618176 0.623631 0.631412 0.645311 0.650950 0.657043 0.670686 0.682671 0.685678 0.690925 0.704852 0.712553 0.720597 0.738560 0.754709 0.769609 0.773797 0.779821 0.787303 0.798488 0.801501 0.812721 0.853008 0.869856 0.877629 0.891970 0.894348 0.900107 0.911763 0.924173 0.945543 0.956186 0.959714 0.983030 0.993643 1.016020 1.018166 1.035819 1.045473 1.055386 1.057896 1.072942 1.096944 1.126464 1.137446 1.175900 1.184510 1.188702 1.208224 1.245453 1.274519 1.320459 1.339614 1.342468 1.434924 1.440939 1.454906 1.463615 1.555436 1.668452 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1.17471 0.81393 0.80917 0.24614 0.91736 0.78826 0.70830 0.12427 0.06090 0.17670 1.17451 0.81397 0.75008 0.65801 0.85118 0.83067 0.84768 0.00932 -0.00924 0.19775 1.17451 0.81397 0.75007 0.65784 0.82878 0.84310 0.85664 0.01758 -0.00093 0.17987 0.50585 0.23609 0.50403 0.23056 0.50431 0.22730 0.50208 0.21890 0.51377 0.21729 0.51252 0.22463 0.51475 0.22209 0.51144 0.21914 0.51105 0.22778 0.51117 0.22959 0.51148 0.22960 0.51143 0.23145 0.47235 0.14726 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 Cl Cl O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.046683 -0.053641 -0.260862 -0.411551 -0.232515 -0.118365 0.131210 -0.012106 0.190141 -0.480718 0.322142 0.340814 -0.473540 -0.382153 -0.365962 -0.388861 -0.377377 -0.215960 -0.211942 -0.221242 -0.217805 0.180270 -0.123936 -0.121449 0.258057 0.265415 0.268383 0.279020 0.268937 0.262847 0.263156 0.269425 0.261170 0.259239 0.258929 0.257116 0.380397 0.00000 6.77034033e-01 -6.73860197e-02 1.52918047e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7208 -0.1713 0.3887 1.7725 -152.5268 -162.6842 -151.1427 -9.5566 1.9251 -5.9358 2.9244 -7.2329 4.3085 -9.5566 1.9251 -5.9358 245.9683 -32.0336 27.9104 138.6051 -88.6745 30.4235 61.9049 -9.9505 7.5468 2.7612 -9664.6329 -8334.1387 -357.7345 -265.3325 -50.3206 670.7857 -329.7131 -201.8893 -150.0419 -3355.4168 -1739.9212 -1442.8440 -20.6282 -108.5399 187.8049 0 -1892.8554969 9.274E-9 9.034E-6 2.1742537,-5.3775172,3.2032635,-7.105092,1.4312837,-4.4130973 C01 [X(C18H13Cl2N1O3)] 0.677034 -0.067386 0.152918 @ -0.000001415 0.000006033 -0.000006627 -0.000006670 -0.000003051 0.000000134 -0.000002846 0.000001232 0.000009965 -0.000012199 -0.000001875 -0.000007526 0.000001665 -0.000000611 -0.000016400 -0.000002802 -0.000008202 0.000004068 0.000004442 -0.000006026 0.000004119 -0.000003192 0.000006094 -0.000007879 0.000008035 -0.000008843 0.000013141 0.000010694 0.000025460 -0.000026402 -0.000001474 0.000005874 -0.000006196 -0.000002029 0.000000331 0.000000618 -0.000006509 -0.000011832 0.000017127 0.000003798 0.000001666 -0.000001777 0.000002702 -0.000002924 -0.000005004 0.000001545 0.000000987 0.000000755 0.000000345 -0.000000192 0.000001270 -0.000003552 0.000004919 -0.000003562 -0.000000998 0.000004693 -0.000004660 -0.000004153 -0.000002026 -0.000001063 -0.000004965 -0.000002026 0.000001510 0.000005520 0.000012818 0.000045774 0.000009857 -0.000007929 -0.000005405 0.000008344 0.000010064 0.000001901 0.000006944 0.000000375 -0.000015554 0.000010016 -0.000013225 0.000016764 -0.000029321 0.000004351 -0.000017955 0.000002754 -0.000018544 0.000017866 0.000000425 0.000001349 -0.000002252 0.000002053 -0.000001103 -0.000002305 0.000000330 -0.000000512 -0.000001484 -0.000000908 0.000001927 0.000002040 0.000001064 0.000003055 -0.000005099 0.000002672 -0.000000783 -0.000004738 0.000000797 0.000000475 -0.000000504 -0.000002508 0.000002186 0.000002423 0.000001539 -0.000004184 0.000002915 349.10349999999977 AuxInfo=1/0/N:16,17,14,15,20,21,18,19,10,13,12,11,24,23,9,22,8,7,2,1,6,4,5,3/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,23.1/rA:37ClClOOO1N2C3C3C3CC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s3;s6s7;s3s6;s9;s7;s8;s10;s11;s11;s12;s12;s14;s15;s16;s17;s4s5s13;s1s18s19;s2s20s21;s10;s10;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000193158 EM64L-G09RevD.01 22-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C18H13Cl2NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 349.10349999999977 0 1 AuxInfo=1/0/N:16,17,14,15,20,21,18,19,10,13,12,11,24,23,9,22,8,7,2,1,6,4,5,3/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,23.1/rA:37ClClOOO1N2C3C3C3CC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s3;s6s7;s3s6;s9;s7;s8;s10;s11;s11;s12;s12;s14;s15;s16;s17;s4s5s13;s1s18s19;s2s20s21;s10;s10;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16725.inp" -scrdir="/scratch/" chk=000193158-Freq.chk nprocshared=4 mem=3GB #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 000193158 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 35 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 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 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000114 0.000035 0.165645 0.028289 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.009509e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2040.2477866143 282 652 282 93 93 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 37 37 37 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 0 349.10349999999977 AuxInfo=1/0/N:16,17,14,15,20,21,18,19,10,13,12,11,24,23,9,22,8,7,2,1,6,4,5,3/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,23.1/rA:37ClClOOO1N2C3C3C3CC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s3;s6s7;s3s6;s9;s7;s8;s10;s11;s11;s12;s12;s14;s15;s16;s17;s4s5s13;s1s18s19;s2s20s21;s10;s10;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.215270 0.000000 6.826194 8.363682 0.000000 12.992564 11.082334 6.183858 0.000000 11.863226 11.825862 5.265793 2.322258 0.000000 8.395852 6.894793 2.276798 5.206604 5.186660 0.000000 6.107680 7.153551 1.428739 7.139889 6.521683 2.300384 0.000000 7.215726 6.118496 2.270895 6.630323 6.466877 1.426699 1.399611 0.000000 8.163118 8.137643 1.413527 4.903746 4.342503 1.323620 2.257808 2.204294 0.000000 9.272551 9.435431 2.488085 3.761335 2.868389 2.552384 3.668500 3.678978 1.493826 0.000000 4.644034 7.536105 2.445884 8.517957 7.711201 3.756815 1.463938 2.670133 3.619493 4.914127 0.000000 7.565660 4.645557 3.726450 7.520937 7.675700 2.500264 2.623934 1.473668 3.587953 5.002796 3.470679 0.000000 10.625069 9.407219 3.812577 2.402093 2.477114 2.928626 4.740322 4.321591 2.502308 1.539490 6.118565 5.377735 0.000000 4.104604 6.934845 3.717145 9.557794 8.943942 4.580437 2.518718 3.285796 4.726857 6.100838 1.423657 3.559720 7.175961 0.000000 4.104027 8.822798 2.851785 9.005521 7.847163 4.710702 2.499917 3.853096 4.229306 5.260656 1.424038 4.787294 6.651285 2.448853 0.000000 6.973067 4.106069 4.525520 8.827832 8.856901 3.762139 3.217650 2.537599 4.694098 6.147035 3.545201 1.421921 6.654016 3.314034 4.778857 0.000000 8.837652 4.105890 4.702538 7.282356 7.862682 2.917351 3.818660 2.494464 4.200657 5.431288 4.783239 1.422071 5.419952 4.781374 6.125805 2.445353 0.000000 2.793496 7.742678 4.863612 10.866711 10.109379 5.965294 3.809581 4.682114 6.008248 7.314771 2.463891 4.884637 8.479952 1.409142 2.829058 4.403429 6.089825 0.000000 2.793820 9.479521 4.236458 10.381890 9.148511 6.066902 3.798019 5.098980 5.623702 6.626969 2.465507 5.845197 8.038778 2.831427 1.409184 5.596195 7.199260 2.460147 0.000000 7.768591 2.794290 5.915646 9.777754 10.027684 4.919392 4.613721 3.826793 5.978244 7.398246 4.860630 2.464260 7.739356 4.382344 6.080536 1.410228 2.828052 5.272647 6.758140 0.000000 9.486279 2.795723 6.053182 8.400904 9.156883 4.304840 5.053915 3.798769 5.597388 6.812214 5.830534 2.465501 6.702292 5.580816 7.193520 2.830506 1.409840 6.751938 8.142511 2.460434 0.000000 11.792443 10.838717 5.008813 1.400979 1.251079 4.427443 6.100666 5.802835 3.844237 2.525440 7.414465 6.882113 1.514327 8.546685 7.774444 8.137030 6.897858 9.802693 9.133946 9.221789 8.143379 0.000000 1.821042 8.978019 5.051940 11.220672 10.183358 6.575931 4.286654 5.413853 6.363617 7.521903 2.822999 5.864376 8.840240 2.428653 2.426872 5.419156 7.164006 1.409396 1.408679 6.390667 7.931917 10.046291 0.000000 8.987442 1.823303 6.542350 9.571980 10.144036 5.116376 5.352795 4.295250 6.334660 7.664541 5.839879 2.822267 7.742046 5.392128 7.152653 2.427858 2.425956 6.378201 7.930269 1.408985 1.408542 9.207371 7.573933 0.000000 9.199849 10.136393 2.732201 4.063749 2.907553 3.282552 4.021222 4.256513 2.137845 1.106087 5.092984 5.637849 2.188005 6.251698 5.325730 6.784724 6.082118 7.377403 6.606927 8.068191 7.483552 2.810956 7.513707 8.351032 0.000000 9.372483 9.989475 2.796359 4.060166 2.694320 3.235642 4.053043 4.228256 2.141133 1.106560 5.182489 5.559883 2.180970 6.490459 5.286655 6.558118 6.125389 7.626330 6.627350 7.837769 7.478246 2.723821 7.666564 8.221116 1.759836 0.000000 10.763867 9.109775 4.117244 2.588636 3.213770 2.955735 4.878063 4.320789 2.803232 2.198619 6.257357 5.253271 1.104527 7.155525 6.952014 6.622761 5.087776 8.484758 8.312891 7.630210 6.335873 2.145465 8.979157 7.488651 2.544123 3.107444 0.000000 10.830639 8.795064 4.090258 2.683201 3.143076 2.768398 4.801982 4.162085 2.721857 2.190533 6.236205 5.023285 1.105951 7.257548 6.851319 6.248370 4.986005 8.600965 8.259826 7.238691 6.176613 2.141923 9.022731 7.191366 3.107527 2.585008 1.755723 0.000000 4.956091 6.041550 4.069855 9.455700 9.107519 4.389412 2.752973 3.052477 4.809109 6.244754 2.187935 2.966049 7.128341 1.094019 3.445239 2.755905 4.012493 2.162700 3.925036 3.671895 4.693434 8.568937 3.416530 4.528990 6.450625 6.770723 6.973255 7.150108 0.000000 4.962940 9.440442 2.531550 8.429124 7.079603 4.615283 2.710206 4.050730 3.888800 4.685277 2.180882 5.183390 6.148618 3.440838 1.093996 5.338895 6.481078 3.923020 2.169151 6.698325 7.645346 7.135259 3.419219 7.717196 4.746628 4.532518 6.590430 6.385308 4.352175 0.000000 6.101569 4.956339 4.319806 9.224925 8.984035 4.100931 2.982911 2.778576 4.778147 6.232585 2.956933 2.187769 6.955729 2.772635 4.015455 1.094502 3.442751 3.715303 4.722048 2.162146 3.924465 8.397529 4.576120 3.415208 6.830203 6.507997 7.050532 6.607766 2.552550 4.621585 0.000000 9.449550 4.970986 4.617464 6.376522 7.133977 2.578017 4.026895 2.683096 3.850295 4.886398 5.180795 2.172300 4.658945 5.346850 6.476865 3.433032 1.093987 6.709147 7.644821 3.921795 2.175410 6.097629 7.724765 3.422069 5.503437 5.688159 4.191550 4.280259 4.632266 6.712643 4.343732 0.000000 2.923981 7.586410 5.828123 11.693578 11.055103 6.718000 4.694742 5.387626 6.890210 8.234835 3.456224 5.350582 9.324886 2.178670 3.922579 4.741473 6.429575 1.093631 3.448433 5.358585 6.904107 10.686939 2.178484 6.411430 8.293493 8.612147 9.245280 9.424196 2.494860 5.016497 4.161546 7.113830 0.000000 2.924348 10.503829 4.888526 10.889525 9.463854 6.877126 4.678257 6.018662 6.291805 7.134268 3.458253 6.842254 8.608517 3.924938 2.179943 6.596155 8.208102 3.448384 1.093548 7.760765 9.177701 9.585143 2.177535 8.960494 7.056716 7.001653 8.967748 8.868935 5.018453 2.506690 5.681024 8.621943 4.347555 0.000000 7.619084 2.923330 6.659667 10.783967 10.945704 5.880103 5.315553 4.715405 6.860689 8.295424 5.323063 3.456990 8.716548 4.715727 6.418662 2.181021 3.921557 5.357330 6.911961 1.093674 3.448410 10.187705 6.426147 2.177986 8.962611 8.659080 8.661466 8.202641 4.111595 7.098974 2.495353 5.015184 5.323857 7.871800 0.000000 10.503455 2.925888 6.874429 8.493489 9.505508 4.957349 5.980188 4.675184 6.268488 7.357149 6.828246 3.458487 7.039768 6.578752 8.202126 3.924106 2.181677 7.749511 9.174705 3.448555 1.093643 8.411916 8.957018 2.177580 8.016922 8.080712 6.565384 6.493866 5.651937 8.624757 5.017937 2.517817 7.857237 10.214078 4.347195 0.000000 13.750847 12.056954 6.961411 0.995847 2.399233 6.143719 7.997904 7.561525 5.743694 4.486841 9.344833 8.489924 3.271083 10.430154 9.742341 9.782124 8.274906 11.713325 11.102209 10.747371 9.388667 1.969303 12.000756 10.554924 4.681817 4.639293 3.522844 3.581614 10.373363 9.099848 10.145179 7.371934 12.565782 11.546159 11.743494 9.468366 0.000000 C18H13Cl2NO3 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 0 349.10349999999977 AuxInfo=1/0/N:16,17,14,15,20,21,18,19,10,13,12,11,24,23,9,22,8,7,2,1,6,4,5,3/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,23.1/rA:37ClClOOO1N2C3C3C3CC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s3;s6s7;s3s6;s9;s7;s8;s10;s11;s11;s12;s12;s14;s15;s16;s17;s4s5s13;s1s18s19;s2s20s21;s10;s10;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1574631 0.1119725 0.0663829 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= 80741 LenC2= 12555 LenP2D= 38728. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 7.45D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 251 251 251 251 251 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1892.45854183268 -1892.43011288942 0.028428943260 -1892.72920333117 -0.299090441749 -1892.31084471134 0.418358619822 -1892.80616182543 -0.495317114082 -1892.84977672831 -0.043614902887 -1892.85479995225 -0.005023223933 -1892.85545778090 -0.000657828653 -1892.85549732759 -0.000039546690 -1892.85550315468 -0.000005827088 -1892.85550655893 -0.000003404259 -1892.85551314046 -0.000006581522 -1892.85551042639 0.000002714066 -1892.85551363261 -0.000003206219 -1892.85551370526 -0.000000072649 -1892.85551370675 -0.000000001490 -1892.85551370698 -0.000000000234 -1892.85551370700 -0.000000000020 -1892.85551370705 -0.000000000053 -1892.85551371 19 1.885659585618e+03 -8.534190318779e+03 2.715427432840e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 261040 IEndB= 261040 NGot= 402653184 MDV= 402488591 LenX= 402488591 LenY= 402408626 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 402652528 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 670000000 NMat= 114 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.76D-14 1.00D-09 XBig12= 7.87D+02 1.64D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.76D-14 1.00D-09 XBig12= 2.47D+02 2.98D+00. 111 vectors produced by pass 2 Test12= 1.76D-14 1.00D-09 XBig12= 1.06D+00 1.30D-01. 111 vectors produced by pass 3 Test12= 1.76D-14 1.00D-09 XBig12= 1.47D-03 4.56D-03. 97 vectors produced by pass 4 Test12= 1.76D-14 1.00D-09 XBig12= 3.02D-07 3.06D-05. 19 vectors produced by pass 5 Test12= 1.76D-14 1.00D-09 XBig12= 4.20D-11 5.59D-07. 3 vectors produced by pass 6 Test12= 1.76D-14 1.00D-09 XBig12= 1.01D-14 9.57D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 563 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 252.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 318.277 20.141 326.126 -5.823 -20.691 114.501 549.147 42.297 624.360 -18.752 -67.798 203.874 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4698.200S 2017-10-22T21:53:36.000+02:00 -100.71281 -100.70808 -18.84915 -18.82165 -18.77984 -14.02059 -10.05150 -10.00822 -9.98631 -9.98119 -9.97577 -9.96074 -9.95017 -9.94016 -9.93713 -9.93518 -9.93462 -9.93443 -9.93438 -9.93284 -9.92982 -9.92843 -9.92824 -9.92414 -9.19182 -9.18709 -7.01757 -7.01281 -7.00392 -7.00345 -6.99920 -6.99876 -1.04924 -1.02859 -0.94869 -0.86832 -0.82463 -0.81767 -0.78672 -0.77294 -0.75960 -0.72675 -0.70590 -0.69905 -0.69432 -0.67505 -0.63812 -0.59685 -0.58491 -0.57141 -0.56616 -0.55114 -0.53528 -0.52563 -0.50077 -0.48101 -0.46195 -0.45761 -0.44069 -0.43898 -0.43238 -0.43016 -0.42366 -0.42217 -0.41679 -0.40246 -0.40054 -0.39618 -0.38585 -0.38547 -0.36865 -0.36478 -0.36204 -0.35949 -0.34616 -0.34369 -0.33702 -0.33463 -0.33141 -0.32795 -0.31242 -0.30819 -0.28852 -0.28703 -0.27799 -0.27367 -0.26002 -0.25440 -0.25401 -0.24689 -0.24440 -0.23525 -0.20234 -0.09665 -0.06551 -0.06346 -0.05766 -0.05270 -0.03895 -0.02296 -0.01881 0.01546 0.02706 0.05336 0.07395 0.08181 0.08734 0.09056 0.09845 0.10245 0.11315 0.12517 0.13050 0.13518 0.13747 0.14168 0.14562 0.14871 0.15424 0.15752 0.16243 0.16600 0.16776 0.18156 0.18566 0.19177 0.19611 0.21347 0.21546 0.21840 0.23832 0.24228 0.25259 0.25558 0.25991 0.26376 0.27052 0.27512 0.28479 0.28774 0.28856 0.29530 0.29847 0.31124 0.31577 0.32010 0.32803 0.32902 0.33626 0.34122 0.34376 0.34928 0.35235 0.35869 0.36208 0.36521 0.36955 0.37076 0.37923 0.38012 0.39076 0.39629 0.39760 0.40293 0.40961 0.41255 0.41549 0.41996 0.42557 0.43226 0.45213 0.45700 0.47387 0.48107 0.48157 0.48551 0.49210 0.49675 0.50552 0.51659 0.52006 0.53764 0.55856 0.57086 0.57598 0.59881 0.60196 0.60548 0.61532 0.61817 0.62362 0.63142 0.64530 0.65094 0.65703 0.67066 0.68266 0.68568 0.69093 0.70483 0.71254 0.72059 0.73856 0.75473 0.76961 0.77377 0.77984 0.78730 0.79849 0.80151 0.81271 0.85299 0.86985 0.87761 0.89197 0.89434 0.90010 0.91173 0.92417 0.94555 0.95619 0.95971 0.98301 0.99364 1.01604 1.01814 1.03582 1.04549 1.05540 1.05788 1.07292 1.09694 1.12647 1.13746 1.17593 1.18453 1.18876 1.20823 1.24547 1.27452 1.32047 1.33962 1.34247 1.43492 1.44094 1.45490 1.46362 1.55544 1.66846 1.75709 5.86560 5.87018 5.89671 5.90037 5.90150 5.90545 8.79732 8.80486 22.26728 22.37747 22.38248 22.42436 22.45782 22.54214 22.54371 22.55854 22.56600 22.58824 22.62604 22.64541 22.67506 22.67756 22.68919 22.73719 22.75849 22.76678 31.52872 41.44204 41.50243 41.51943 217.69906 217.70683 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 Cl Cl O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.046656 -0.053635 -0.260879 -0.411558 -0.232541 -0.118443 0.131258 -0.012155 0.190277 -0.480771 0.322119 0.340715 -0.473546 -0.382158 -0.366000 -0.388772 -0.377312 -0.215873 -0.211925 -0.221229 -0.217729 0.180330 -0.124038 -0.121489 0.258063 0.265427 0.268379 0.279019 0.268964 0.262836 0.263121 0.269428 0.261147 0.259219 0.258918 0.257098 0.380392 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl Cl O O O N C C C C C C C C C C C C C C C C C C -0.046656 -0.053635 -0.260879 -0.031167 -0.232541 -0.118443 0.131258 -0.012155 0.190277 0.042718 0.322119 0.340715 0.073852 -0.113194 -0.103165 -0.125652 -0.107884 0.045274 0.047294 0.037689 0.039369 0.180330 -0.124038 -0.121489 0.00000 6.58171638e-01 -1.92770838e-01 -1.25718584e-01 3.18277472e+02 2.01408191e+01 3.26125749e+02 -5.82281391e+00 -2.06907290e+01 1.14500905e+02 -3.3109 -0.0021 -0.0019 -0.0014 0.6421 2.9645 9.4639 23.3628 30.8251 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.3384 23.3348 30.8250 33.7872 39.3890 54.6898 62.4778 77.6690 107.5607 112.3638 153.4974 157.4375 173.8078 198.4577 216.1216 247.9330 272.4194 285.0294 313.9192 327.2578 380.2730 401.3938 406.2367 412.6849 443.1389 479.7136 489.4931 503.2508 509.4683 517.6450 572.5414 587.5932 622.5571 626.5717 636.4145 640.3928 695.2479 706.1139 708.4575 715.6343 732.9219 761.3325 787.2002 824.1869 835.2768 837.9375 841.5111 871.6000 927.7321 943.2450 955.2312 964.3696 969.6274 978.2709 991.2436 1000.5230 1011.9217 1024.4308 1037.6644 1073.0969 1075.3138 1086.2466 1103.3903 1109.1531 1129.4284 1144.4295 1160.2788 1187.2854 1191.5393 1201.7150 1246.5648 1267.2979 1296.6252 1299.0592 1325.0315 1348.4196 1358.7833 1371.0606 1391.5976 1400.1014 1402.5909 1439.0531 1457.2357 1462.2724 1489.4371 1552.7311 1567.1039 1576.3451 1581.9059 1605.1450 1609.0139 1665.7846 3001.7390 3020.7378 3044.7413 3076.4370 3149.4742 3156.1039 3158.2263 3158.4429 3172.2411 3175.1370 3178.0755 3179.4324 3516.4670 9.0980 8.4530 10.4308 4.1770 8.6948 5.4516 5.5950 2.0590 6.3701 6.9659 5.2350 9.3551 10.2215 7.6485 10.1725 5.5647 9.0154 6.6100 7.4888 6.7323 6.3276 5.5430 2.9251 2.9760 5.9166 5.4604 4.3263 2.0257 3.8795 3.4097 5.1330 5.7804 6.9811 6.4516 2.4520 1.9231 5.5745 7.3420 6.1627 3.8312 4.3178 6.0717 1.5224 1.3111 1.3357 1.3957 1.5478 4.9159 8.2126 7.5283 1.3533 1.3447 1.3728 1.3483 6.4982 4.0647 4.6296 2.1363 3.3169 2.9757 2.7033 2.4667 2.0342 1.4487 2.4060 2.5139 1.2216 1.1364 1.1312 3.7733 1.5597 1.1109 1.2716 1.2655 2.1345 4.3652 5.1564 5.1016 2.0733 3.5103 3.5486 1.0840 1.1200 2.2828 2.9727 8.4054 7.6271 7.7131 8.2751 6.2615 7.0080 8.2474 1.0614 1.0618 1.0986 1.0991 1.0888 1.0885 1.0885 1.0886 1.0965 1.0968 1.0976 1.0979 1.0640 0.0005 0.0027 0.0058 0.0028 0.0079 0.0096 0.0129 0.0073 0.0434 0.0518 0.0727 0.1366 0.1819 0.1775 0.2799 0.2015 0.3942 0.3164 0.4348 0.4248 0.5391 0.5262 0.2844 0.2986 0.6845 0.7403 0.6107 0.3023 0.5933 0.5383 0.9914 1.1759 1.5942 1.4923 0.5851 0.4647 1.5876 2.1568 1.8224 1.1560 1.3665 2.0735 0.5559 0.5248 0.5491 0.5774 0.6458 2.2003 4.1646 3.9463 0.7275 0.7368 0.7604 0.7602 3.7619 2.3974 2.7931 1.3209 2.1043 2.0189 1.8417 1.7148 1.4591 1.0500 1.8083 1.9399 0.9690 0.9439 0.9462 3.2105 1.4279 1.0512 1.2596 1.2582 2.2080 4.6763 5.6091 5.6502 2.3656 4.0542 4.1131 1.3227 1.4013 2.8760 3.8855 11.9399 11.0359 11.2922 12.2007 9.5051 10.6896 13.4835 5.6350 5.7083 6.0003 6.1289 6.3633 6.3883 6.3968 6.3983 6.5012 6.5146 6.5315 6.5388 7.7518 1.5360 0.0751 0.0372 0.1959 0.3802 0.1009 0.0590 0.0477 0.5294 1.7694 2.4700 1.3899 0.8109 3.3405 0.5961 0.8920 0.2558 0.2092 1.5101 0.6760 4.6721 5.8926 0.3481 0.0945 10.9062 22.2235 40.6121 39.3729 19.0503 18.5813 60.6359 7.8857 0.8632 5.7871 61.8538 66.8236 0.3866 6.9717 13.1304 4.2737 2.3407 1.1345 19.5856 28.1659 28.2634 64.2111 17.4780 5.6074 19.6218 49.4837 0.4762 0.4336 2.5875 1.2132 81.6076 28.3276 10.4773 14.1829 191.4931 59.7509 63.8290 93.5357 4.1409 2.4907 3.8586 3.2137 0.6205 1.9041 0.4022 9.1704 1.5376 3.6043 0.9208 0.1632 84.4822 15.8890 0.6736 21.6945 52.3456 4.9151 8.1091 21.1920 50.5160 58.8758 109.4405 57.8466 12.1396 12.7630 22.6421 6.0281 1.8154 198.3393 2.5518 8.1550 2.6165 6.2983 6.6182 1.6033 1.6829 2.1888 4.5759 3.4395 2.3828 0.7608 28.7900 17 17 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 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