Gaussian 09 GINC-KIMIK2073 CBGUSER 000224527 EM64L-G09RevD.01 2-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 217.6094999999999 0 1 AuxInfo=1/0/N:10,9,7,5,3,4,6,14,15,12,13,8,16,11,1,2/E:(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,13.3,14.3/rA:38ClNCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s2s6;s7;s9;s2;s11;s11;s12;s13;s1s14s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s10;s10;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22212.inp" -scrdir="/scratch/" chk=000224527.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 000224527 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 8 11 31 4 5 17 18 6 19 20 7 21 22 8 23 24 9 25 26 27 28 10 29 30 32 33 34 12 13 14 35 15 36 16 37 16 38 1.7264 1.4901 1.4109 1.02 1.5347 1.5347 1.1075 1.1072 1.534 1.1078 1.1075 1.5345 1.1072 1.1072 1.536 1.1094 1.1074 1.5353 1.107 1.107 1.1152 1.1134 1.527 1.1076 1.1077 1.0958 1.096 1.0959 1.4138 1.4191 1.3938 1.0862 1.3906 1.0869 1.3961 1.0907 1.3986 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 8 8 11 4 4 4 5 5 17 3 3 3 6 6 19 3 3 3 7 7 21 4 4 4 8 8 23 5 5 5 9 9 25 2 2 2 6 6 27 7 7 7 10 10 29 9 9 9 32 32 33 2 2 12 11 11 14 11 11 15 12 12 16 13 13 16 1 1 14 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 11 31 31 5 17 18 17 18 18 6 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 6 27 28 27 28 28 10 29 30 29 30 30 32 33 34 33 34 34 12 13 13 14 35 35 15 36 36 16 37 37 16 38 38 14 15 15 119.4746 113.7803 115.3737 111.3661 109.9225 109.983 109.8118 109.8203 105.7864 111.2626 109.7368 109.7917 109.9614 110.0651 105.8823 111.3898 109.9294 109.9085 109.8392 109.827 105.7953 110.7548 109.9182 109.8314 109.8176 110.5008 105.9062 111.472 110.0024 109.9883 109.7575 109.7511 105.7086 109.8545 107.9461 111.5795 109.9682 110.3908 107.0264 111.6955 109.8817 109.8737 109.6975 109.6929 105.831 111.1785 111.6357 111.6431 107.3865 107.3935 107.3708 122.0313 118.192 119.6275 119.9552 120.7051 119.3332 120.0843 120.2502 119.6606 119.4021 120.2822 120.3157 119.2355 120.4785 120.2859 119.2089 119.0988 121.6923 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 11 11 11 31 31 31 8 8 31 31 5 5 5 17 17 17 18 18 18 4 4 4 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 7 7 7 29 29 29 30 30 30 2 2 13 13 2 2 12 12 11 11 35 35 11 11 36 36 12 12 37 37 13 13 38 38 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 8 8 8 8 8 8 11 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 6 27 28 6 27 28 12 13 12 13 6 19 20 6 19 20 6 19 20 7 21 22 7 21 22 7 21 22 8 23 24 8 23 24 8 23 24 9 25 26 9 25 26 9 25 26 2 27 28 2 27 28 2 27 28 10 29 30 10 29 30 10 29 30 32 33 34 32 33 34 32 33 34 14 35 14 35 15 36 15 36 16 37 16 37 16 38 16 38 1 15 1 15 1 14 1 14 -173.2152 66.8772 -50.4509 -31.3146 -151.2222 91.4497 -22.9116 161.5474 -164.2348 20.2242 -179.9765 -58.0523 57.9306 -58.0452 63.8791 179.862 58.0397 179.964 -64.0531 179.9911 -58.0222 58.0342 57.9957 179.9824 -63.9612 -57.931 64.0557 -179.8879 -179.9398 58.5305 -57.609 58.2665 -63.2633 -179.4028 -58.0055 -179.5353 64.3253 179.9999 58.0111 -58.0291 57.961 -64.0278 179.932 -57.996 -179.9848 63.975 -177.7168 -59.0475 58.8199 -56.1278 62.5414 -179.5911 60.3439 179.0131 -63.1194 -179.9982 -58.0184 58.0334 -57.8679 64.1119 -179.8363 57.8938 179.8737 -64.0746 -179.98 -60.0841 60.1101 57.9342 177.8302 -61.9756 -57.9076 61.9883 -177.8174 -174.9625 4.1077 0.5162 179.5864 175.0251 -4.1703 -0.6264 -179.8217 -0.3013 179.7222 -179.3842 0.6392 0.5163 -179.6404 179.7164 -0.4402 -179.7666 0.1952 0.21 -179.8282 179.658 -0.3038 -0.1856 179.8526 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 214 228 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= 10440 NPrTT= 51122 LenC2= 8094 LenP2D= 25494. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 6.42D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 214 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00109 0.00250 0.00299 0.00307 0.00308 0.00311 0.00319 0.00407 0.00476 0.01277 0.01912 0.01994 0.02002 0.02100 0.02111 0.02128 0.02146 0.02157 0.02169 0.03414 0.03416 0.03426 0.03451 0.03479 0.03494 0.04154 0.04770 0.04773 0.04780 0.04795 0.04809 0.04893 0.05452 0.05486 0.05560 0.08286 0.08377 0.08406 0.08408 0.08425 0.08429 0.09084 0.12135 0.12241 0.12253 0.12263 0.12276 0.12279 0.12379 0.15985 0.15998 0.16000 0.16000 0.16002 0.16016 0.16021 0.16263 0.21880 0.21905 0.21909 0.21915 0.21924 0.21962 0.21975 0.22004 0.22489 0.23410 0.25000 0.25036 0.25473 0.28315 0.28955 0.28995 0.29008 0.29063 0.29194 0.29623 0.31721 0.32113 0.32279 0.32663 0.32836 0.32849 0.32854 0.32866 0.32867 0.32885 0.32897 0.32901 0.32913 0.32922 0.33260 0.33737 0.34134 0.34226 0.34408 0.34740 0.34960 0.35232 0.35716 0.40524 0.41289 0.43386 0.44356 0.44689 0.46261 0.46919 0.49799 RFO step: Lambda=-1.28970681D-07. 1 2 3 0.00134045 0.00000260 0.00000000 0.00000311 0.00000302 0.00000302 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 3.45928 2.76917 2.63281 1.92628 2.92008 2.92018 2.09784 2.09784 2.91845 2.09706 2.09706 2.92038 2.09808 2.09807 2.91234 2.09706 2.09698 2.92121 2.09818 2.09819 2.10187 2.10178 2.91785 2.09624 2.09623 2.08923 2.09098 2.09097 2.69858 2.70094 2.66724 2.06689 2.65947 2.07334 2.65737 2.06787 2.66463 2.06774 2.16740 2.05271 2.06305 1.97567 1.90792 1.90792 1.90669 1.90672 1.85503 1.97222 1.90616 1.90616 1.90949 1.90945 1.85679 1.97754 1.90763 1.90762 1.90647 1.90644 1.85408 1.96481 1.90826 1.90832 1.90668 1.90662 1.86656 1.97722 1.90853 1.90853 1.90584 1.90582 1.85385 1.93471 1.92481 1.92479 1.90737 1.90722 1.86347 1.97213 1.90511 1.90512 1.91178 1.91175 1.85420 1.94648 1.93718 1.93719 1.88114 1.88114 1.87792 2.12347 2.09580 2.06391 2.10571 2.10180 2.07568 2.11356 2.08853 2.08109 2.08804 2.09599 2.09915 2.08148 2.09998 2.10173 2.08599 2.08353 2.11366 3.13855 1.02380 -1.03008 0.00520 -2.10956 2.11975 0.00597 -3.13651 3.13929 -0.00319 -3.14123 -1.01161 1.01239 -1.01159 1.11803 -3.14116 1.01228 -3.14129 -1.11729 -3.14130 -1.01088 1.01151 1.01155 -3.14121 -1.11882 -1.01095 1.11947 -3.14132 3.14128 1.01874 -1.01939 1.01354 -1.10901 3.13605 -1.01418 -3.13673 1.10833 -3.14122 1.01192 -1.01121 1.01090 -1.11914 3.14091 -1.01020 -3.14024 1.11982 -3.14101 -1.01601 1.01728 -1.01757 1.10744 3.14072 1.01870 -3.13948 -1.10619 3.14154 -1.00992 1.00983 -1.01011 1.12162 3.14137 1.01001 -3.14145 -1.12169 -3.14153 -1.04372 1.04384 1.01367 3.11147 -1.08416 -1.01355 1.08426 -3.11137 3.14093 -0.00027 0.00021 -3.14099 -3.14091 0.00076 -0.00017 3.14150 -0.00008 -3.14150 3.14112 -0.00030 0.00001 -3.14154 3.14153 -0.00003 3.14145 -0.00008 -0.00032 3.14134 -3.14141 0.00012 0.00014 -3.14151 0.00016 -0.00003 -0.00009 -0.00004 -0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00003 0.00002 -0.00001 0.00002 -0.00001 -0.00004 -0.00001 -0.00004 -0.00001 -0.00004 0.00002 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00002 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 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00001 0.00001 -0.00003 0.00002 0.00001 -0.00003 -0.00003 0.00007 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00003 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -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 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00079 -0.00009 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00010 0.00002 -0.00003 0.00001 0.00000 0.00000 -0.00009 0.00005 0.00006 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00004 0.00003 0.00002 0.00002 0.00002 -0.00008 -0.00002 -0.00006 -0.00002 -0.00005 -0.00003 0.00003 0.00003 -0.00006 0.00001 0.00000 0.00001 0.00002 -0.00008 0.00000 0.00003 -0.00003 0.00008 0.00002 -0.00003 0.00000 0.00000 0.00002 0.00000 0.00002 0.00014 0.00002 -0.00001 -0.00016 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00003 -0.00007 -0.00017 0.00003 -0.00007 0.00026 0.00001 -0.00005 0.00000 0.00001 -0.00001 -0.00001 0.00007 -0.00004 -0.00005 -0.00007 0.00007 0.00007 0.00003 0.00005 -0.00008 0.00003 0.00002 0.00012 -0.00014 0.00004 0.00005 -0.00009 -0.00017 -0.00001 0.00017 -0.00019 0.00001 0.00017 -0.00013 -0.00014 0.00027 0.00251 0.00275 0.00282 -0.00274 -0.00249 -0.00242 -0.00312 -0.00239 0.00216 0.00289 0.00002 -0.00007 -0.00004 -0.00001 -0.00011 -0.00008 -0.00002 -0.00011 -0.00008 -0.00043 -0.00043 -0.00041 -0.00037 -0.00036 -0.00034 -0.00039 -0.00039 -0.00037 0.00009 0.00018 0.00017 0.00017 0.00026 0.00025 0.00013 0.00022 0.00020 -0.00008 -0.00008 -0.00012 -0.00007 -0.00007 -0.00011 -0.00011 -0.00011 -0.00015 0.00149 0.00120 0.00132 0.00150 0.00120 0.00133 0.00142 0.00112 0.00125 -0.00015 -0.00021 -0.00012 -0.00015 -0.00020 -0.00011 -0.00012 -0.00017 -0.00008 -0.00018 -0.00016 -0.00020 -0.00014 -0.00012 -0.00016 -0.00021 -0.00019 -0.00023 0.00045 0.00014 -0.00027 -0.00058 -0.00051 -0.00030 0.00020 0.00041 0.00009 0.00006 0.00040 0.00036 0.00004 -0.00008 -0.00016 -0.00029 0.00013 0.00016 0.00017 0.00020 -0.00020 -0.00023 -0.00008 -0.00010 0.00015 0.00002 -0.00017 -0.00008 0.00000 -0.00003 0.00001 -0.00001 -0.00010 0.00001 -0.00001 -0.00003 0.00000 0.00000 -0.00015 -0.00001 0.00004 -0.00002 -0.00001 0.00000 0.00011 -0.00003 -0.00004 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00011 0.00007 -0.00003 0.00005 -0.00003 -0.00006 -0.00004 -0.00006 -0.00003 -0.00012 0.00013 0.00000 -0.00008 0.00003 0.00003 0.00000 0.00002 -0.00001 0.00004 0.00000 0.00000 0.00001 -0.00002 -0.00003 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00002 -0.00021 -0.00006 0.00011 0.00002 0.00014 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00002 -0.00003 0.00008 0.00041 -0.00009 -0.00010 -0.00026 -0.00005 0.00001 0.00003 0.00000 0.00001 0.00001 -0.00006 0.00003 0.00003 0.00004 -0.00005 -0.00005 0.00000 -0.00011 0.00008 0.00003 -0.00003 -0.00011 0.00013 -0.00004 -0.00007 0.00011 -0.00003 0.00008 -0.00005 -0.00004 0.00007 -0.00004 -0.00006 -0.00005 0.00011 0.00037 0.00018 0.00004 0.00004 -0.00016 -0.00029 -0.00150 -0.00128 -0.00116 -0.00094 0.00002 0.00005 0.00002 0.00000 0.00003 0.00000 0.00002 0.00005 0.00002 -0.00019 -0.00019 -0.00019 -0.00018 -0.00018 -0.00019 -0.00018 -0.00018 -0.00019 0.00001 0.00016 0.00013 -0.00002 0.00014 0.00010 0.00002 0.00018 0.00014 -0.00013 -0.00014 -0.00012 -0.00015 -0.00016 -0.00014 -0.00011 -0.00013 -0.00010 -0.00004 0.00046 0.00020 -0.00024 0.00025 -0.00001 -0.00014 0.00035 0.00009 -0.00008 -0.00004 -0.00009 -0.00006 -0.00003 -0.00008 -0.00008 -0.00004 -0.00009 -0.00008 -0.00010 -0.00006 -0.00013 -0.00015 -0.00010 -0.00006 -0.00009 -0.00004 0.00034 0.00016 0.00013 -0.00006 -0.00023 -0.00039 -0.00002 -0.00018 -0.00006 -0.00014 0.00013 0.00005 -0.00015 0.00004 0.00000 0.00019 -0.00001 -0.00012 0.00007 -0.00004 0.00012 0.00023 -0.00007 0.00004 0.00095 -0.00007 -0.00016 -0.00007 0.00000 -0.00003 0.00001 0.00000 -0.00010 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00005 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00007 0.00010 -0.00001 0.00008 -0.00001 -0.00014 -0.00005 -0.00012 -0.00005 -0.00015 0.00012 0.00005 -0.00005 -0.00003 0.00004 0.00000 0.00003 0.00001 -0.00004 -0.00001 0.00003 -0.00002 0.00005 -0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00007 -0.00005 0.00010 -0.00013 0.00014 0.00002 -0.00003 0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00024 -0.00006 -0.00017 0.00001 -0.00003 -0.00005 0.00003 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00002 -0.00003 0.00002 0.00002 0.00002 -0.00005 0.00000 0.00006 -0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00002 -0.00020 0.00007 0.00013 -0.00023 0.00009 0.00014 -0.00019 -0.00018 0.00037 0.00288 0.00293 0.00286 -0.00270 -0.00265 -0.00272 -0.00462 -0.00367 0.00099 0.00194 0.00004 -0.00002 -0.00002 -0.00002 -0.00008 -0.00008 0.00000 -0.00006 -0.00006 -0.00062 -0.00062 -0.00060 -0.00055 -0.00055 -0.00053 -0.00058 -0.00057 -0.00056 0.00010 0.00035 0.00030 0.00015 0.00040 0.00035 0.00014 0.00039 0.00034 -0.00021 -0.00022 -0.00023 -0.00023 -0.00024 -0.00025 -0.00022 -0.00023 -0.00024 0.00146 0.00165 0.00152 0.00126 0.00145 0.00132 0.00128 0.00147 0.00134 -0.00023 -0.00025 -0.00021 -0.00021 -0.00023 -0.00020 -0.00019 -0.00021 -0.00018 -0.00026 -0.00026 -0.00026 -0.00027 -0.00026 -0.00026 -0.00028 -0.00027 -0.00027 0.00079 0.00030 -0.00014 -0.00064 -0.00074 -0.00068 0.00018 0.00023 0.00003 -0.00008 0.00053 0.00041 -0.00011 -0.00004 -0.00016 -0.00010 0.00012 0.00004 0.00024 0.00016 -0.00009 0.00000 -0.00015 -0.00007 3.46023 2.76910 2.63265 1.92621 2.92008 2.92015 2.09785 2.09783 2.91836 2.09705 2.09706 2.92036 2.09808 2.09807 2.91229 2.09708 2.09700 2.92120 2.09817 2.09819 2.10189 2.10180 2.91787 2.09624 2.09623 2.08921 2.09096 2.09096 2.69857 2.70101 2.66733 2.06688 2.65955 2.07333 2.65723 2.06782 2.66451 2.06769 2.16725 2.05283 2.06310 1.97563 1.90790 1.90796 1.90669 1.90675 1.85504 1.97218 1.90615 1.90619 1.90947 1.90950 1.85678 1.97752 1.90765 1.90762 1.90647 1.90643 1.85408 1.96474 1.90822 1.90842 1.90655 1.90676 1.86657 1.97719 1.90855 1.90851 1.90585 1.90582 1.85386 1.93472 1.92505 1.92473 1.90720 1.90723 1.86344 1.97209 1.90514 1.90513 1.91177 1.91175 1.85421 1.94646 1.93716 1.93716 1.88116 1.88116 1.87794 2.12341 2.09580 2.06397 2.10570 2.10182 2.07567 2.11357 2.08851 2.08111 2.08784 2.09606 2.09928 2.08125 2.10006 2.10187 2.08580 2.08335 2.11404 3.14144 1.02673 -1.02721 0.00250 -2.11221 2.11703 0.00135 -3.14017 3.14028 -0.00125 -3.14119 -1.01163 1.01237 -1.01160 1.11795 -3.14123 1.01228 -3.14135 -1.11735 3.14126 -1.01150 1.01091 1.01100 3.14143 -1.11935 -1.01153 1.11889 3.14130 3.14138 1.01909 -1.01909 1.01369 -1.10861 3.13640 -1.01404 -3.13633 1.10867 -3.14143 1.01170 -1.01144 1.01067 -1.11938 3.14067 -1.01042 -3.14047 1.11957 -3.13956 -1.01436 1.01880 -1.01632 1.10889 -3.14114 1.01997 -3.13801 -1.10485 3.14131 -1.01016 1.00962 -1.01032 1.12139 3.14118 1.00981 3.14153 -1.12187 3.14140 -1.04398 1.04358 1.01340 3.11121 -1.08442 -1.01382 1.08399 -3.11164 -3.14146 0.00002 0.00007 3.14155 3.14153 0.00008 0.00000 -3.14145 -0.00005 -3.14159 -3.14154 0.00011 -0.00009 -3.14158 3.14136 -0.00013 3.14157 -0.00004 -0.00008 3.14149 -3.14150 0.00011 -0.00001 -3.14158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000155 0.000017 0.007407 0.001341 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.904307e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 8 11 31 4 5 17 18 6 19 20 7 21 22 8 23 24 9 25 26 27 28 10 29 30 32 33 34 12 13 14 35 15 36 16 37 16 38 1.8306 1.4654 1.3932 1.0193 1.5452 1.5453 1.1101 1.1101 1.5444 1.1097 1.1097 1.5454 1.1103 1.1102 1.5411 1.1097 1.1097 1.5458 1.1103 1.1103 1.1123 1.1122 1.5441 1.1093 1.1093 1.1056 1.1065 1.1065 1.428 1.4293 1.4114 1.0938 1.4073 1.0972 1.4062 1.0943 1.4101 1.0942 -DE/DX = 0.0002|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 8 8 11 4 4 4 5 5 17 3 3 3 6 6 19 3 3 3 7 7 21 4 4 4 8 8 23 5 5 5 9 9 25 2 2 2 6 6 27 7 7 7 10 10 29 9 9 9 32 32 33 2 2 12 11 11 14 11 11 15 12 12 16 13 13 16 1 1 14 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 11 31 31 5 17 18 17 18 18 6 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 6 27 28 27 28 28 10 29 30 29 30 30 32 33 34 33 34 34 12 13 13 14 35 35 15 36 36 16 37 37 16 38 38 14 15 15 124.1831 117.6115 118.2038 113.1978 109.316 109.3156 109.245 109.2471 106.2855 113.0001 109.2148 109.2151 109.4058 109.4034 106.386 113.3048 109.299 109.2984 109.2327 109.2308 106.2312 112.5754 109.3354 109.3385 109.2448 109.2415 106.9459 113.2861 109.3505 109.3509 109.1966 109.1952 106.2177 110.8507 110.2833 110.2826 109.2845 109.2755 106.769 112.9949 109.1549 109.1552 109.5369 109.5354 106.238 111.5248 110.9921 110.9928 107.7812 107.7816 107.5969 121.6657 120.0806 118.2536 120.6483 120.4243 118.9274 121.0982 119.664 119.2379 119.636 120.0914 120.2727 119.2599 120.3198 120.4203 119.5184 119.3776 121.104 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 11 11 11 31 31 31 8 8 31 31 5 5 5 17 17 17 18 18 18 4 4 4 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 7 7 7 29 29 29 30 30 30 2 2 13 13 2 2 12 12 11 11 35 35 11 11 36 36 12 12 37 37 13 13 38 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 8 8 8 8 8 8 11 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 6 27 28 6 27 28 12 13 12 13 6 19 20 6 19 20 6 19 20 7 21 22 7 21 22 7 21 22 8 23 24 8 23 24 8 23 24 9 25 26 9 25 26 9 25 26 2 27 28 2 27 28 2 27 28 10 29 30 10 29 30 10 29 30 32 33 34 32 33 34 32 33 34 14 35 14 35 15 36 15 36 16 37 16 37 16 38 16 38 1 15 1 15 1 14 1 179.8259 58.6591 -59.019 0.2977 -120.8691 121.4527 0.3422 -179.7086 179.8679 -0.1829 -179.9791 -57.961 58.0057 -57.9598 64.0583 -179.975 57.9993 -179.9826 -64.016 180.0167 -57.9193 57.9555 57.9577 180.0218 -64.1035 -57.9234 64.1407 180.0154 179.9822 58.3693 -58.4068 58.0714 -63.5415 179.6824 -58.1083 -179.7212 63.5027 -179.9788 57.9789 -57.938 57.9202 -64.1221 179.961 -57.8799 -179.9222 64.1609 -179.9669 -58.2129 58.2859 -58.3026 63.4514 -180.0497 58.367 -179.8791 -63.3802 179.9968 -57.8639 57.8593 -57.875 64.2642 179.9874 57.8692 180.0084 -64.2683 180.0038 -59.8007 59.8073 58.0789 178.2744 -62.1176 -58.072 62.1235 -178.2685 -180.038 -0.0155 0.0118 180.0343 180.0391 0.0437 -0.0099 -180.0053 -0.0046 -179.9949 -180.0268 -0.0172 0.0009 -179.997 179.9962 -0.0016 179.9916 -0.0048 -0.0181 179.9855 -179.9897 0.0067 0.0081 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 217.6094999999999 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7.027474 1.785487 0.000000 14.659145 9.092179 4.250302 5.277205 2.807982 6.682170 2.178402 7.804875 1.109284 2.181787 10.316246 10.547200 11.529191 11.897362 12.773444 12.928263 4.784463 4.443021 5.454717 5.158184 2.578870 3.130468 7.035900 6.807961 2.533472 3.093570 7.925056 7.723683 0.000000 14.656929 9.091569 4.250061 5.277132 2.807948 6.681835 2.178401 7.804572 1.109277 2.181763 10.315024 10.546771 11.526902 11.896480 12.770917 12.926378 4.442433 4.784316 5.157684 5.455414 3.130938 2.578459 6.806845 7.036147 3.093575 2.533483 7.722427 7.926012 1.774591 0.000000 6.591642 1.019344 5.016869 4.072064 6.476628 2.543695 7.564464 2.137993 8.981652 10.123653 2.079064 3.369962 2.613366 4.544307 4.014949 4.786253 5.005956 5.008535 4.502747 4.505104 6.757509 6.755718 2.521943 2.526056 7.560737 7.558726 2.875674 2.878485 9.183271 9.181576 0.000000 16.878013 11.135043 6.098036 7.358471 4.780136 8.664955 3.539838 9.924347 2.204328 1.105571 12.423277 12.761918 13.566865 14.136653 14.864511 15.114885 6.265001 6.265095 7.460058 7.460478 4.937074 4.936679 8.785645 8.786309 3.819163 3.819076 9.998286 9.999262 2.529642 2.529572 11.101808 0.000000 16.205918 10.313001 5.317286 6.722441 4.284046 7.855256 2.843740 9.225378 2.198306 1.106497 11.648917 12.138991 12.695098 13.536499 14.034456 14.409570 5.200288 5.496690 6.842743 7.070904 4.814069 4.472348 7.779416 7.981948 3.165425 2.616874 9.311291 9.481581 3.108327 2.548070 10.161211 1.787115 0.000000 16.208011 10.313624 5.317555 6.722568 4.284124 7.855623 2.843801 9.225711 2.198313 1.106494 11.650086 12.139438 12.697275 13.537350 14.036852 14.411348 5.497237 5.200520 7.070788 6.842806 4.472539 4.813886 7.981939 7.780354 2.617017 3.165426 9.481141 9.312108 2.548066 3.108309 10.162840 1.787117 1.785760 0.000000 4.968194 2.724123 6.379603 4.860176 7.323487 4.169995 8.796866 2.638880 9.848110 11.283302 2.194870 1.093752 3.452093 2.163770 3.926262 3.420256 6.740789 6.739836 4.744845 4.743356 7.245572 7.246855 4.699243 4.697208 9.063229 9.064074 2.423556 2.420094 9.787378 9.788101 3.735168 12.046718 11.528339 11.527787 0.000000 4.971932 2.682469 7.427232 6.428345 8.880633 4.929680 9.970123 4.147601 11.392013 12.523104 2.190616 3.450078 1.097165 3.921606 2.166268 3.422718 7.374799 7.378762 6.757133 6.760954 9.124353 9.121282 4.849443 4.854611 9.935834 9.932592 4.642307 4.646895 11.579990 11.577170 2.410380 13.508924 12.535313 12.538024 4.367091 0.000000 2.932263 4.636306 8.861857 7.348182 9.804864 6.566466 11.284933 5.026777 12.313347 13.762015 3.457992 2.176776 3.918727 1.094270 3.442228 2.174014 9.184523 9.185086 7.196585 7.197160 9.691151 9.691023 6.991045 6.991108 11.542203 11.541916 4.805423 4.805743 12.220075 12.219743 5.506854 14.506171 14.008642 14.008999 2.489157 5.015845 0.000000 2.935348 4.618560 9.645791 8.467918 11.016644 7.077043 12.223083 5.960152 13.579443 14.796463 3.461337 3.926846 2.175457 3.442569 1.094200 2.178992 9.663448 9.667585 8.655194 8.659375 11.164217 11.160839 7.098934 7.103754 12.242059 12.238602 6.225292 6.230176 13.696375 13.693241 4.721570 15.741348 14.850346 14.853341 5.020416 2.495639 4.343761 0.000000 2.9293358 0.0801816 0.0783543 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= 192 192 192 193 193 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 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= 10440 NPrTT= 51122 LenC2= 8022 LenP2D= 25243. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 6.57D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 188 189 189 189 189 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1060.19058490707 -1060.31510638849 -0.124521481424 -1060.56814620294 -0.253039814447 -1060.56001046586 0.008135737077 -1060.57233566035 -0.012325194489 -1060.57321515729 -0.000879496936 -1060.57322810910 -0.000012951813 -1060.57323197239 -0.000003863292 -1060.57312502283 0.000106949562 -1060.57312513998 -0.000000117149 -1060.57312505515 0.000000084830 -1060.57312526080 -0.000000205650 -1060.57312526421 -0.000000003416 -1060.57312526431 -0.000000000098 -1060.57312526434 -0.000000000026 -1060.57312526433 0.000000000010 -1060.57312526 16 1.056547415332e+03 -4.608690491107e+03 1.430593905633e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882025. IVT= 156002 IEndB= 156002 NGot= 402653184 MDV= 147602852 LenX= 147602852 LenY= 147557467 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.68617626e+00 -3.86348822e-01 2.12580717e-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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.046338142 0.013785058 0.002683374 -0.003727434 0.016194787 0.009261540 0.000708972 0.005750045 0.000509425 -0.000351041 -0.004695180 -0.000161674 -0.000726643 -0.005937534 -0.000781178 0.003925949 0.004705542 -0.003282041 -0.000663556 0.005832528 0.000679893 0.007859914 -0.008420306 -0.009294842 -0.001147682 -0.000221895 -0.000103834 -0.005778822 0.002639102 0.000336280 -0.012743193 -0.013778510 -0.005976426 -0.007766650 0.000254186 -0.000239769 -0.003525973 0.001503201 -0.000721865 0.002123888 0.005721881 0.000201777 0.004544420 -0.005692509 0.002061428 -0.022531013 -0.005557887 -0.001852941 0.000088003 0.000401457 -0.001781725 0.000056881 -0.000119584 0.002037274 0.000124168 -0.000360497 -0.001489835 -0.000063750 -0.000314836 0.001671086 0.000067379 -0.000242277 0.002002350 0.000040145 0.000120126 -0.001944235 0.001035906 0.001783947 -0.000138506 0.000553179 0.000148932 0.002898267 0.000006181 -0.000284631 0.002213533 -0.000028611 0.000204775 -0.002174101 -0.002563355 -0.003086201 0.003239996 0.000278298 -0.000474764 0.000623130 0.000888134 -0.000236027 0.001183024 0.000911445 -0.000044437 -0.001207194 0.000043871 -0.003700715 -0.000228932 -0.005955989 0.003644988 0.000495600 0.000184009 -0.003114107 -0.006078134 0.000335857 -0.004427453 0.005239407 -0.003460423 0.003157110 -0.000518340 -0.002397708 -0.006066867 0.000204949 0.001076634 0.002291069 -0.000104352 0.002240470 -0.001362516 0.000537594 0.046338142 0.006319946 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1060.58270293907 -1060.58286686661 -0.000163927542 -1060.58286694453 -0.000000077916 -1060.58315365392 -0.000286709390 -1060.58315298076 0.000000673156 -1060.58315398021 -0.000000999454 -1060.58315400979 -0.000000029574 -1060.58315401689 -0.000000007106 -1060.58315401693 -0.000000000040 -1060.58315401697 -0.000000000038 -1060.58315401698 -0.000000000011 -1060.58315402 11 1.055969930296e+03 -4.580093388301e+03 1.416609367318e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882025. IVT= 156002 IEndB= 156002 NGot= 402653184 MDV= 147602852 LenX= 147602852 LenY= 147557467 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 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 -100.686024 -14.012874 -9.949205 -9.945506 -9.937085 -9.910267 -9.909328 -9.907691 -9.904951 -9.902072 -9.900564 -9.895122 -9.891440 -9.890358 -9.889187 -9.881234 -9.165049 -6.990719 -6.977001 -6.976947 -0.858075 -0.789597 -0.746151 -0.734051 -0.713767 -0.683591 -0.678323 -0.650294 -0.622481 -0.587446 -0.560690 -0.538320 -0.533040 -0.520784 -0.513873 -0.480877 -0.444439 -0.441203 -0.420852 -0.419763 -0.395351 -0.394169 -0.393205 -0.378153 -0.377774 -0.371485 -0.362525 -0.347584 -0.341092 -0.333017 -0.323775 -0.323472 -0.316250 -0.307859 -0.300381 -0.297502 -0.287865 -0.284100 -0.283283 -0.276179 -0.268304 -0.253812 -0.238732 -0.226833 -0.165083 -0.038274 -0.016651 -0.000329 0.055155 0.075311 0.078473 0.086096 0.093658 0.105574 0.105685 0.110750 0.113782 0.127502 0.131220 0.143650 0.144823 0.147334 0.154612 0.156485 0.158760 0.162690 0.167525 0.175949 0.177593 0.184011 0.190590 0.195539 0.197117 0.197522 0.207886 0.214947 0.223005 0.227464 0.237226 0.237234 0.248435 0.267622 0.268594 0.270043 0.276971 0.289873 0.290685 0.300375 0.303143 0.306091 0.309346 0.312704 0.320780 0.325597 0.329493 0.336648 0.354379 0.358423 0.365814 0.368143 0.375605 0.383203 0.386769 0.404304 0.407977 0.410515 0.410984 0.428774 0.433408 0.439638 0.440406 0.448363 0.459012 0.477073 0.481475 0.494025 0.509375 0.510308 0.515203 0.531430 0.536087 0.553369 0.585715 0.620791 0.624072 0.631024 0.634872 0.651823 0.696178 0.702695 0.722833 0.756932 0.795437 0.827555 0.837642 0.863715 0.880223 0.900510 0.917251 0.943602 0.948533 0.958246 0.964481 0.970934 0.971910 0.993922 1.004654 1.007494 1.029043 1.035157 1.039254 1.081793 1.087860 1.101354 1.107990 1.109469 1.120860 1.146648 1.155202 1.162626 1.168258 1.177525 1.185292 1.224909 1.231370 1.278500 1.316855 1.322639 1.409815 1.460538 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5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74382 1.22404 0.97442 1.01062 1.08465 0.92900 1.78341 1.80159 1.80270 0.22887 0.22753 0.22804 0.67644 0.90713 0.91498 0.60605 0.94966 0.99261 1.15904 0.83127 0.80906 0.73646 0.94244 0.95915 1.22910 0.10425 0.16146 0.49886 1.17431 0.81422 0.72344 0.62053 0.85749 0.87840 0.91607 0.04678 0.14178 0.20328 1.17430 0.81423 0.72333 0.61974 0.85711 0.87767 0.91956 0.04483 0.13791 0.19610 1.17431 0.81422 0.72368 0.61929 0.85936 0.87723 0.91520 0.04682 0.14222 0.19984 1.17428 0.81419 0.72109 0.64081 0.85767 0.88012 0.92260 0.07093 0.16333 0.21279 1.17432 0.81424 0.72482 0.61240 0.85809 0.87709 0.91432 0.04102 0.13801 0.19884 1.17431 0.81426 0.73045 0.62832 0.81738 0.86720 0.94864 0.05399 0.11081 0.20646 1.17431 0.81428 0.72444 0.60745 0.85271 0.87939 0.91687 0.04535 0.14400 0.19762 1.17426 0.81436 0.72493 0.68452 0.88026 0.90255 0.91612 0.16209 0.20412 0.23241 1.17441 0.81416 0.76938 0.28472 0.84694 0.93634 0.78550 -0.08668 -0.19111 0.18921 1.17431 0.81418 0.74650 0.52546 0.92142 0.90362 0.81140 0.06757 0.10592 0.28271 1.17432 0.81416 0.74533 0.53431 0.90278 0.91664 0.81154 0.08578 0.15883 0.27292 1.17439 0.81407 0.75219 0.53060 0.90700 0.93956 0.76625 -0.03730 0.12561 0.23513 1.17439 0.81411 0.75469 0.51026 0.93058 0.91376 0.76831 0.06944 0.01967 0.23515 1.17445 0.81406 0.74404 0.64362 0.74986 0.93067 0.86482 -0.03901 -0.02040 0.26136 0.51356 0.29425 0.51356 0.29421 0.51330 0.29137 0.51329 0.29137 0.51348 0.29609 0.51348 0.29610 0.51272 0.27779 0.51271 0.27742 0.51347 0.29823 0.51347 0.29826 0.51368 0.27337 0.51371 0.27344 0.51412 0.29050 0.51412 0.29050 0.49925 0.20371 0.51131 0.27225 0.51090 0.27920 0.51091 0.27920 0.51729 0.23795 0.51497 0.26617 0.51266 0.24142 0.51249 0.24008 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 N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.085581 -0.431085 -0.376293 -0.364777 -0.372168 -0.457812 -0.353157 -0.351823 -0.356421 -0.695623 0.477129 -0.353079 -0.416617 -0.207493 -0.190375 -0.123475 0.192193 0.192229 0.195329 0.195336 0.190430 0.190417 0.209487 0.209869 0.188300 0.188273 0.212946 0.212851 0.195379 0.195376 0.297039 0.216435 0.209893 0.209899 0.244764 0.218856 0.245925 0.247426 0.00000 -2.03777141e+00 -4.95582143e-01 -4.03673081e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.1795 -1.2596 -0.0103 5.3305 -137.7830 -98.7685 -109.4693 -6.2630 -0.0391 0.1398 -22.4427 16.5718 5.8710 -6.2630 -0.0391 0.1398 -279.0365 -24.0320 0.2266 5.7311 -40.1857 -0.0696 -41.6275 -5.2738 -0.0258 0.5761 -18501.3641 -537.2947 -170.6789 -450.2887 1.5366 -132.7959 -1.0052 3.4825 -1.7816 -2810.0091 -2884.1356 -127.8740 1.5677 0.8027 -35.2733 0 -1060.583154 4.609E-9 3.686E-5 -16.6856322,12.3207238,4.3649084,-4.656388,-0.0290745,0.1039257 C01 [X(C14H22Cl1N1)] -2.0377714 -0.4955821 -0.0040367 @ 0.000149353 0.000042849 0.000000480 0.000033228 -0.000021767 -0.000058444 -0.000006261 -0.000005881 0.000005947 0.000024762 -0.000001683 -0.000006015 0.000006181 0.000000328 -0.000002118 -0.000008453 0.000015562 0.000016660 -0.000001915 -0.000002236 0.000001499 0.000043846 -0.000023145 0.000013119 0.000006959 -0.000002324 0.000000390 0.000006475 -0.000006560 -0.000001030 -0.000092025 0.000009347 0.000074194 -0.000032624 -0.000003239 -0.000014559 0.000002611 -0.000027998 -0.000002607 0.000092252 0.000033874 -0.000001980 0.000091425 0.000013915 -0.000000031 -0.000279679 -0.000072617 -0.000007190 -0.000000426 -0.000003177 0.000000964 0.000000289 0.000000514 -0.000000428 -0.000000170 -0.000000632 -0.000001131 -0.000000517 0.000003448 -0.000003391 -0.000002593 0.000000911 -0.000002259 -0.000000316 0.000000224 0.000000047 -0.000000985 -0.000002604 -0.000002435 -0.000003881 -0.000005922 0.000001048 0.000000605 -0.000000775 -0.000001380 0.000000993 -0.000001410 0.000002517 -0.000021882 0.000021470 -0.000009275 0.000000068 -0.000001900 0.000002871 -0.000002525 0.000002607 -0.000003413 -0.000000352 0.000000239 0.000000124 0.000011494 0.000038725 0.000003363 0.000003906 -0.000004612 0.000000501 -0.000001221 0.000003932 0.000005330 -0.000000446 0.000003927 -0.000003751 -0.000001561 -0.000009947 -0.000009650 -0.000004564 0.000009339 0.000004933 -0.000002921 -0.000013240 -0.000003710 -0.000009131 0.000010456 0.000000810 217.6094999999999 AuxInfo=1/0/N:10,9,7,5,3,4,6,14,15,12,13,8,16,11,1,2/E:(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,13.3,14.3/rA:38ClNCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s2s6;s7;s9;s2;s11;s11;s12;s13;s1s14s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s10;s10;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000224527 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C14H22ClN)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 217.6094999999999 0 1 AuxInfo=1/0/N:10,9,7,5,3,4,6,14,15,12,13,8,16,11,1,2/E:(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,13.3,14.3/rA:38ClNCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s2s6;s7;s9;s2;s11;s11;s12;s13;s1s14s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s10;s10;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22867.inp" -scrdir="/scratch/" chk=000224527-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 000224527 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000297 0.000042 0.019413 0.004644 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.234825e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1046.9309294738 212 484 212 65 65 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 0 217.6094999999999 AuxInfo=1/0/N:10,9,7,5,3,4,6,14,15,12,13,8,16,11,1,2/E:(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,13.3,14.3/rA:38ClNCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s2s6;s7;s9;s2;s11;s11;s12;s13;s1s14s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s10;s10;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.058431 0.000000 10.947792 5.052277 0.000000 9.539223 3.855753 1.545240 0.000000 12.102927 6.398251 1.545290 2.580090 0.000000 8.432310 2.475908 2.576391 1.544379 3.959784 0.000000 13.491893 7.634082 2.581809 3.963672 1.545398 5.158200 0.000000 7.000262 1.465382 3.950075 2.566645 5.146734 1.541142 6.494549 0.000000 14.674016 8.964437 3.965057 5.162077 2.581988 6.505233 1.545836 7.728719 0.000000 16.043472 10.210624 5.158349 6.504290 3.960799 7.734738 2.576542 9.055407 1.544058 0.000000 4.665339 1.393223 6.376517 5.079801 7.655678 3.813640 8.952660 2.526365 10.235679 11.526293 0.000000 4.121604 2.463580 6.899483 5.445171 7.992668 4.480181 9.408256 2.966204 10.557594 11.943793 1.428028 0.000000 4.116387 2.445415 7.472783 6.299425 8.842215 4.902081 10.051748 3.820943 11.403998 12.626443 1.429277 2.452439 0.000000 2.804473 3.748148 8.308696 6.844533 9.378006 5.886479 10.808133 4.377473 11.932968 13.334704 2.467058 1.411440 2.824471 0.000000 2.805669 3.736219 8.788331 7.540129 10.109504 6.212060 11.370085 4.995644 12.685313 13.946610 2.470076 2.832657 1.407330 2.452427 0.000000 1.830572 4.227877 9.142775 7.760593 10.334980 6.612222 11.698942 5.204848 12.913399 14.259623 2.834768 2.435680 2.430786 1.406221 1.410063 0.000000 11.127155 5.174037 1.110129 2.180597 2.179720 2.804991 2.810334 4.239929 4.252624 5.275681 6.522986 7.166953 7.517442 8.568505 8.861432 9.313328 0.000000 11.130026 5.174777 1.110127 2.180590 2.179745 2.805294 2.810097 4.240309 4.252700 5.275631 6.524700 7.167563 7.520628 8.569743 8.864829 9.315848 1.776498 0.000000 9.518898 4.150365 2.178976 1.109714 2.807577 2.180695 4.250019 2.796218 5.278501 6.682460 5.244977 5.431305 6.525742 6.787307 7.689521 7.788497 2.534345 3.094994 0.000000 9.521969 4.150855 2.178983 1.109719 2.807935 2.180667 4.250085 2.796473 5.278918 6.682701 5.246728 5.431866 6.528970 6.788643 7.693032 7.791199 3.095006 2.534057 1.777007 0.000000 12.088561 6.580199 2.180512 2.808801 1.110255 4.248836 2.179747 5.264835 2.809916 4.249137 7.767096 7.982886 9.007000 9.336459 10.223691 10.357333 3.095633 2.535455 3.131382 2.579314 0.000000 12.086244 6.579823 2.180501 2.809074 1.110249 4.248795 2.179718 5.264804 2.809568 4.248861 7.765908 7.982679 9.004539 9.335679 10.220980 10.355371 2.535161 3.095640 2.579226 3.132392 1.776066 0.000000 8.660092 2.713452 2.808128 2.179784 4.249287 1.109716 5.279094 2.175773 6.686453 7.816276 4.050717 4.877786 4.967758 6.243516 6.312390 6.842462 2.579140 3.134021 2.533000 3.095897 4.784688 4.441235 0.000000 8.663030 2.713891 2.808457 2.179795 4.249740 1.109676 5.279490 2.175701 6.687054 7.816829 4.052608 4.877925 4.971718 6.244479 6.316338 6.845113 3.134019 2.579847 3.095907 2.532731 4.441876 4.785043 1.783450 0.000000 13.641936 7.717508 2.812259 4.253611 2.181314 5.278104 1.110308 6.676852 2.179702 2.802746 9.060594 9.608340 10.089154 11.011825 11.431094 11.836461 3.135643 2.583514 4.786378 4.444318 2.536072 3.096204 5.461214 5.163358 0.000000 13.639613 7.716844 2.811948 4.253581 2.181323 5.277734 1.110314 6.676557 2.179688 2.802680 9.059258 9.607930 10.086589 11.010934 11.428324 11.834460 2.583429 3.134729 4.444687 4.786412 3.096235 2.536314 5.162567 5.460983 1.776003 0.000000 6.975045 2.124737 4.237039 2.795590 5.263162 2.178181 6.671623 1.112261 7.805459 9.182565 2.846486 2.943902 4.185532 4.290378 5.220565 5.248931 4.430046 4.774841 2.564747 3.122749 5.443333 5.143969 2.527610 3.093787 7.027205 6.797743 0.000000 6.978492 2.124693 4.237440 2.796011 5.263947 2.178029 6.672211 1.112213 7.806393 9.183349 2.848723 2.944161 4.189589 4.291790 5.224815 5.252128 4.774848 4.430478 3.123110 2.565502 5.144814 5.444441 3.093730 2.526898 6.798209 7.027475 1.785488 0.000000 14.659145 9.092178 4.250302 5.277205 2.807983 6.682170 2.178402 7.804874 1.109284 2.181787 10.316246 10.547200 11.529191 11.897361 12.773443 12.928263 4.784464 4.443021 5.454717 5.158184 2.578870 3.130467 7.035900 6.807961 2.533472 3.093570 7.925056 7.723683 0.000000 14.656929 9.091569 4.250061 5.277132 2.807948 6.681836 2.178401 7.804572 1.109278 2.181762 10.315024 10.546771 11.526902 11.896480 12.770917 12.926379 4.442434 4.784316 5.157685 5.455415 3.130938 2.578459 6.806845 7.036147 3.093574 2.533483 7.722427 7.926012 1.774592 0.000000 6.591643 1.019343 5.016868 4.072064 6.476628 2.543695 7.564464 2.137993 8.981652 10.123653 2.079063 3.369962 2.613366 4.544306 4.014948 4.786253 5.005956 5.008536 4.502746 4.505104 6.757510 6.755718 2.521944 2.526056 7.560738 7.558727 2.875674 2.878485 9.183271 9.181577 0.000000 16.878013 11.135043 6.098036 7.358470 4.780136 8.664955 3.539838 9.924346 2.204327 1.105571 12.423276 12.761918 13.566865 14.136652 14.864510 15.114885 6.265001 6.265095 7.460058 7.460478 4.937073 4.936678 8.785644 8.786309 3.819162 3.819076 9.998285 9.999262 2.529642 2.529571 11.101808 0.000000 16.205919 10.313001 5.317287 6.722442 4.284047 7.855257 2.843741 9.225378 2.198307 1.106497 11.648917 12.138991 12.695099 13.536499 14.034456 14.409570 5.200289 5.496690 6.842743 7.070905 4.814069 4.472348 7.779416 7.981948 3.165425 2.616874 9.311291 9.481581 3.108328 2.548070 10.161212 1.787115 0.000000 16.208012 10.313624 5.317555 6.722568 4.284125 7.855623 2.843801 9.225711 2.198312 1.106494 11.650086 12.139438 12.697275 13.537350 14.036852 14.411348 5.497237 5.200520 7.070789 6.842806 4.472539 4.813886 7.981939 7.780354 2.617016 3.165426 9.481141 9.312108 2.548066 3.108309 10.162841 1.787116 1.785760 0.000000 4.968194 2.724123 6.379603 4.860176 7.323487 4.169996 8.796866 2.638881 9.848111 11.283302 2.194870 1.093751 3.452094 2.163769 3.926262 3.420256 6.740790 6.739837 4.744845 4.743356 7.245573 7.246856 4.699244 4.697209 9.063230 9.064075 2.423557 2.420094 9.787379 9.788101 3.735168 12.046718 11.528339 11.527788 0.000000 4.971932 2.682469 7.427231 6.428345 8.880633 4.929680 9.970123 4.147601 11.392013 12.523104 2.190616 3.450078 1.097165 3.921606 2.166267 3.422718 7.374799 7.378762 6.757133 6.760953 9.124353 9.121282 4.849443 4.854611 9.935834 9.932592 4.642307 4.646896 11.579990 11.577170 2.410380 13.508924 12.535313 12.538024 4.367091 0.000000 2.932264 4.636305 8.861856 7.348181 9.804863 6.566466 11.284933 5.026777 12.313347 13.762014 3.457993 2.176775 3.918727 1.094271 3.442229 2.174015 9.184523 9.185086 7.196585 7.197160 9.691151 9.691023 6.991045 6.991108 11.542203 11.541916 4.805424 4.805743 12.220075 12.219743 5.506854 14.506170 14.008642 14.008999 2.489156 5.015845 0.000000 2.935348 4.618560 9.645790 8.467918 11.016643 7.077042 12.223083 5.960151 13.579443 14.796462 3.461337 3.926846 2.175457 3.442568 1.094200 2.178991 9.663448 9.667584 8.655194 8.659374 11.164217 11.160839 7.098934 7.103754 12.242059 12.238602 6.225292 6.230176 13.696374 13.693241 4.721569 15.741347 14.850346 14.853341 5.020415 2.495639 4.343761 0.000000 C14H22ClN 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 0 217.6094999999999 AuxInfo=1/0/N:10,9,7,5,3,4,6,14,15,12,13,8,16,11,1,2/E:(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,13.3,14.3/rA:38ClNCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s2s6;s7;s9;s2;s11;s11;s12;s13;s1s14s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s10;s10;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.9293358 0.0801816 0.0783543 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= 10440 NPrTT= 51122 LenC2= 8022 LenP2D= 25243. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 6.57D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 188 189 189 189 189 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1060.22186278473 -1060.33702260806 -0.115159823334 -1060.57902934368 -0.242006735620 -1060.57505703281 0.003972310865 -1060.58206865206 -0.007011619243 -1060.58284816423 -0.000779512168 -1060.58286719730 -0.000019033070 -1060.58287324671 -0.000006049413 -1060.58314470874 -0.000271462032 -1060.58314476359 -0.000000054854 -1060.58314472703 0.000000036561 -1060.58314496924 -0.000000242211 -1060.58314497302 -0.000000003778 -1060.58314497316 -0.000000000132 -1060.58314497327 -0.000000000116 -1060.58314497 15 1.055969878967e+03 -4.580093206124e+03 1.416609252710e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882381. IVT= 156358 IEndB= 156358 NGot= 402653184 MDV= 147602496 LenX= 147602496 LenY= 147557111 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= 22578 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= 402652588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259737241. 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= 22578 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= 9.56D-15 1.00D-09 XBig12= 3.71D+02 1.34D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 9.56D-15 1.00D-09 XBig12= 1.22D+02 2.56D+00. 114 vectors produced by pass 2 Test12= 9.56D-15 1.00D-09 XBig12= 6.66D-01 1.55D-01. 113 vectors produced by pass 3 Test12= 9.56D-15 1.00D-09 XBig12= 1.13D-03 6.06D-03. 58 vectors produced by pass 4 Test12= 9.56D-15 1.00D-09 XBig12= 1.10D-07 3.31D-05. 7 vectors produced by pass 5 Test12= 9.56D-15 1.00D-09 XBig12= 5.76D-12 3.43D-07. 1 vectors produced by pass 6 Test12= 9.56D-15 1.00D-09 XBig12= 1.04D-15 8.59D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 521 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 265.482 7.874 151.739 0.167 -0.087 101.995 379.721 19.258 290.969 0.440 -0.250 170.621 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1761.200S Sat Dec 2 07:24:28 2017 -100.68603 -14.01288 -9.94920 -9.94551 -9.93709 -9.91027 -9.90933 -9.90769 -9.90495 -9.90207 -9.90057 -9.89512 -9.89144 -9.89036 -9.88919 -9.88124 -9.16505 -6.99072 -6.97701 -6.97695 -0.85808 -0.78960 -0.74615 -0.73405 -0.71377 -0.68359 -0.67832 -0.65029 -0.62248 -0.58745 -0.56069 -0.53832 -0.53304 -0.52078 -0.51387 -0.48088 -0.44444 -0.44120 -0.42085 -0.41976 -0.39535 -0.39417 -0.39320 -0.37815 -0.37777 -0.37148 -0.36253 -0.34759 -0.34109 -0.33302 -0.32378 -0.32347 -0.31625 -0.30786 -0.30038 -0.29750 -0.28787 -0.28410 -0.28328 -0.27618 -0.26831 -0.25381 -0.23873 -0.22683 -0.16508 -0.03827 -0.01665 -0.00033 0.05515 0.07531 0.07847 0.08609 0.09366 0.10557 0.10569 0.11075 0.11378 0.12750 0.13122 0.14365 0.14482 0.14733 0.15461 0.15649 0.15876 0.16269 0.16752 0.17595 0.17759 0.18401 0.19059 0.19554 0.19712 0.19752 0.20788 0.21495 0.22300 0.22746 0.23723 0.23723 0.24843 0.26762 0.26860 0.27004 0.27697 0.28987 0.29068 0.30037 0.30314 0.30609 0.30935 0.31270 0.32078 0.32559 0.32949 0.33665 0.35438 0.35842 0.36581 0.36814 0.37561 0.38320 0.38677 0.40430 0.40798 0.41052 0.41098 0.42877 0.43341 0.43964 0.44041 0.44836 0.45901 0.47707 0.48148 0.49402 0.50938 0.51031 0.51520 0.53143 0.53609 0.55337 0.58571 0.62079 0.62407 0.63102 0.63487 0.65182 0.69618 0.70269 0.72283 0.75693 0.79542 0.82755 0.83764 0.86371 0.88022 0.90051 0.91725 0.94360 0.94853 0.95824 0.96448 0.97094 0.97191 0.99392 1.00465 1.00749 1.02904 1.03515 1.03925 1.08179 1.08786 1.10135 1.10799 1.10947 1.12086 1.14665 1.15520 1.16263 1.16826 1.17752 1.18529 1.22491 1.23137 1.27850 1.31686 1.32264 1.40982 1.46054 1.50123 1.55766 5.89138 5.92178 5.92618 8.81894 22.27672 22.48500 22.52972 22.54105 22.57276 22.57953 22.61261 22.62849 22.64126 22.66391 22.67638 22.68321 22.69549 22.77506 31.54263 217.72010 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 N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.085599 -0.431116 -0.376286 -0.364769 -0.372163 -0.457826 -0.353151 -0.351809 -0.356424 -0.695621 0.477168 -0.353102 -0.416621 -0.207498 -0.190383 -0.123453 0.192190 0.192225 0.195326 0.195332 0.190426 0.190414 0.209489 0.209872 0.188296 0.188269 0.212948 0.212851 0.195380 0.195377 0.297044 0.216436 0.209893 0.209899 0.244773 0.218858 0.245924 0.247428 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 Cl N C C C C C C C C C C C C C C -0.085599 -0.134072 0.008129 0.025889 0.008678 -0.038465 0.023415 0.073990 0.034332 -0.059394 0.477168 -0.108328 -0.197763 0.038426 0.057045 -0.123453 0.00000 2.04580180e+00 4.61653756e-01 -8.76070400e-04 2.65481540e+02 7.87434848e+00 1.51738709e+02 1.66898217e-01 -8.70698857e-02 1.01995436e+02 0.0018 0.0020 0.0022 4.2095 7.6780 17.4958 20.2813 31.0959 39.8866 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 17.8282 31.0890 39.2233 45.1628 81.7849 84.0772 89.6793 117.3100 132.0021 148.3113 154.9021 160.8286 170.4398 227.8393 248.3290 299.5318 306.5705 317.3625 320.2682 403.1173 413.9609 421.6998 482.4535 496.5577 515.7535 626.7334 649.7736 690.3877 721.8927 729.0545 751.2169 792.4255 801.3738 810.8367 824.6951 865.7944 889.0783 923.6197 938.2544 945.2555 983.6342 993.5411 1012.9707 1014.4833 1047.7944 1068.9664 1073.5779 1080.1056 1081.4021 1100.4911 1114.6212 1136.9659 1156.4501 1183.6773 1190.1714 1219.4227 1228.8482 1258.3126 1263.4540 1283.1356 1283.3573 1287.1948 1297.3608 1298.5451 1298.9132 1314.0858 1339.9549 1355.3279 1357.8889 1364.3028 1374.2129 1388.6197 1413.3287 1461.9409 1462.2525 1466.4049 1468.9110 1470.8083 1476.4191 1476.9315 1483.5978 1488.5426 1498.1293 1506.8894 1584.0600 1621.5063 2923.1488 2951.0926 2952.1806 2956.6595 2959.1917 2959.6003 2966.8554 2969.7969 2971.5347 2985.2453 2993.1501 3004.0214 3017.5151 3032.1212 3044.0879 3068.0133 3070.9922 3119.8670 3149.1123 3164.6992 3170.6760 3570.6012 4.3741 4.9592 1.7900 4.0725 1.8401 4.4246 2.7750 2.2763 2.4985 2.1779 5.1228 2.7456 4.3525 1.1239 4.6815 1.8551 4.0394 1.8976 4.6082 4.1359 3.0215 3.9829 3.1605 2.6107 3.6998 7.0443 6.6076 3.0410 1.0612 1.0806 1.1148 1.2323 1.2434 1.6763 5.1428 1.2051 1.8930 1.3239 1.3316 1.2013 4.1908 4.3677 4.1354 1.1068 3.3294 2.7071 2.7207 2.4777 2.0578 2.0689 1.7852 2.7552 1.5368 1.1123 1.6265 1.3010 1.3613 1.3196 1.2348 1.3952 1.0365 1.1314 1.0922 1.3580 1.1101 1.5508 1.5049 1.6543 1.7281 2.4853 1.8305 1.2175 4.3205 1.0769 1.0713 1.1191 1.4865 1.1418 1.0426 1.0831 1.0899 1.0924 1.5365 1.6454 5.4798 6.4778 1.0568 1.0589 1.0590 1.0592 1.1024 1.0596 1.0587 1.0583 1.0366 1.0969 1.0991 1.1020 1.1043 1.1050 1.1049 1.1007 1.0993 1.0894 1.0875 1.0951 1.0968 1.0770 0.0008 0.0028 0.0016 0.0049 0.0073 0.0184 0.0131 0.0185 0.0256 0.0282 0.0724 0.0418 0.0745 0.0344 0.1701 0.0981 0.2237 0.1126 0.2785 0.3960 0.3051 0.4173 0.4334 0.3793 0.5799 1.6303 1.6437 0.8540 0.3258 0.3384 0.3707 0.4559 0.4705 0.6493 2.0608 0.5322 0.8816 0.6654 0.6907 0.6324 2.3890 2.5402 2.5001 0.6712 2.1536 1.8226 1.8475 1.7031 1.4178 1.4762 1.3067 2.0985 1.2109 0.9182 1.3575 1.1398 1.2112 1.2310 1.1614 1.3534 1.0058 1.1045 1.0831 1.3492 1.1035 1.5778 1.5920 1.7904 1.8774 2.7255 2.0368 1.3832 5.0848 1.3561 1.3496 1.4179 1.8898 1.4553 1.3390 1.3920 1.4134 1.4261 2.0318 2.2014 8.1014 10.0350 5.3204 5.4336 5.4379 5.4554 5.6878 5.4682 5.4904 5.4995 5.3930 5.7596 5.8017 5.8594 5.9241 5.9854 6.0321 6.1045 6.1083 6.2476 6.3541 6.4620 6.4967 8.0899 0.2585 0.4232 0.3851 0.0039 2.3579 0.2567 0.0001 2.8897 1.1543 0.1363 0.2089 3.3385 0.0675 0.0000 0.1340 22.3201 0.5167 67.9675 2.6755 3.9002 0.1349 1.2271 2.1497 23.8341 1.2528 0.2826 40.6689 1.4040 15.4006 0.1532 5.8624 0.8497 8.7673 80.6230 0.0812 0.0350 4.4672 0.1970 0.2302 0.6223 13.7742 0.0610 3.1502 0.0917 2.2494 4.0767 24.6391 1.2291 0.5177 1.4089 9.8661 20.9695 0.1174 20.3863 0.1042 12.1645 0.0005 2.9229 0.0603 9.8284 0.3096 0.8929 0.1119 4.6870 0.0141 18.7656 13.0687 3.7782 7.0426 30.1122 36.7916 11.5107 4.0675 0.0239 0.2206 1.6823 1.7614 1.9011 12.5602 12.1798 3.2743 26.6041 295.2775 111.0510 3.0612 163.8941 50.1687 0.0941 0.4848 4.9268 27.0678 1.7068 2.6665 217.7262 37.3030 0.0634 0.3385 1.4381 4.7527 2.8840 191.9791 99.0802 53.9461 16.9233 12.4298 11.4609 4.2777 37.1894 17 7 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 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