Gaussian 09 GINC-KIMIK2125 CBGUSER 000068720 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 317.6391999999998 0 1 AuxInfo=1/0/N:8,9,20,21,16,18,19,14,15,23,12,22,17,13,11,10,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,19.2,21.1/rA:41ClOOO1ON2CCCC3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s7;s3s4s7;s2;s3;s6s12;s11;s11;s13;s6;s14;s15;s16;s17s20;s1s18s19;s5s17;s8;s8;s8;s9;s9;s9;s12;s12;s14;s15;s16;s20;s18;s19;s21;s23;s23;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7822.inp" -scrdir="/scratch/" chk=000068720.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000068720 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 35 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 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 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 2 3 3 4 5 5 6 6 7 7 7 8 8 8 9 9 9 11 11 12 12 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 23 23 22 7 11 10 12 10 23 41 13 17 8 9 10 24 25 26 27 28 29 14 15 13 30 31 16 18 32 19 33 20 34 21 23 22 36 22 37 21 35 38 39 40 1.7208 1.4212 1.3706 1.3654 1.4311 1.2254 1.4221 0.9725 1.3482 1.3519 1.5277 1.5255 1.5262 1.097 1.0951 1.0957 1.0953 1.0962 1.0962 1.3901 1.39 1.5005 1.0969 1.0969 1.3817 1.3949 1.0851 1.3949 1.086 1.3905 1.0845 1.3855 1.4923 1.3948 1.087 1.3947 1.0871 1.3905 1.0858 1.0848 1.0951 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 7 10 23 13 2 2 2 8 8 9 7 7 7 24 24 25 7 7 7 27 27 28 3 3 4 2 2 14 3 3 3 13 13 30 6 6 12 11 11 18 11 11 19 13 13 20 6 6 21 14 14 22 15 15 22 16 16 21 17 17 20 1 1 18 5 5 5 17 17 39 2 3 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 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 23 23 23 11 12 41 17 8 9 10 9 10 10 24 25 26 25 26 26 27 28 29 28 29 29 4 7 7 14 15 15 13 30 31 30 31 31 12 16 16 18 32 32 19 33 33 20 34 34 21 23 23 22 36 36 22 37 37 21 35 35 20 38 38 18 19 19 17 39 40 39 40 40 116.8109 115.6296 108.3101 116.0679 108.2176 108.0321 109.943 110.9413 110.702 108.9614 110.3381 113.3402 111.5296 105.737 107.4097 108.1575 111.7077 110.6685 111.6166 108.4359 108.1403 106.0475 125.3829 110.6067 123.9859 119.6654 119.6487 120.6858 109.0532 110.0229 109.3378 110.5989 109.4445 108.3643 116.2819 124.6486 119.0695 119.652 121.2776 119.0471 119.6586 121.1521 119.1722 117.601 122.0373 120.3615 124.0292 116.6144 119.3564 120.0029 119.1793 120.8168 120.0004 119.1916 120.8071 119.7384 120.1277 120.1339 117.915 121.8123 120.2726 119.9946 120.0051 120.0003 109.357 108.3355 108.8879 110.6392 111.8806 107.6524 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 7 7 12 12 10 10 10 41 41 41 17 17 13 13 2 2 2 9 9 9 10 10 10 2 2 2 8 8 8 10 10 10 2 2 8 8 9 9 2 2 15 15 2 2 14 14 3 3 30 30 31 31 6 6 12 12 11 11 32 32 11 11 33 33 13 13 34 34 6 6 23 23 6 6 6 21 21 21 14 14 36 36 15 15 37 37 16 16 35 35 2 2 2 2 2 3 3 3 3 3 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 7 7 7 11 11 10 10 12 12 12 23 23 23 13 13 17 17 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 15 15 15 15 13 13 13 13 13 13 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 22 22 22 22 22 22 22 22 21 21 21 21 8 9 10 14 15 4 7 13 30 31 17 39 40 12 16 21 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 3 4 3 4 3 4 18 32 18 32 19 33 19 33 6 16 6 16 6 16 20 34 20 34 22 36 22 36 22 37 22 37 21 35 21 35 20 38 20 38 5 39 40 5 39 40 1 19 1 19 1 18 1 18 17 38 17 38 61.0208 -178.7905 -59.9983 89.9981 -89.9055 0.0064 -178.2495 179.998 58.5302 -60.3687 44.4067 -76.2578 166.9326 -179.9838 -0.0106 -0.0063 -179.9971 170.1508 -71.4913 50.8588 51.799 170.1568 -67.493 -69.302 49.0558 171.406 175.4179 -63.653 54.2053 -66.1181 54.811 172.6694 56.0029 176.932 -65.2096 -62.1992 119.5157 178.2861 0.001 56.0205 -122.2645 -179.898 1.8723 0.0046 -178.2251 179.8983 -1.6159 -0.0043 178.4815 89.9756 -89.9992 -148.9073 31.1179 -29.5916 150.4336 0.0205 -179.8339 179.993 0.1386 -0.0034 -179.6341 178.2659 -1.3647 0.0028 179.6773 -178.5131 1.1614 -0.0136 -179.9405 179.8434 -0.0835 0.0121 179.8817 -179.9974 -0.1277 -90.0021 29.2478 149.2783 90.0066 -150.7434 -30.713 -179.9988 0.0019 -0.3742 179.6264 179.9991 -0.0016 0.3299 -179.6708 -0.0015 -179.8732 179.9255 0.0537 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 215 246 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 80736 LenC2= 13476 LenP2D= 41844. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 5.95D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 215 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00074 0.00235 0.00313 0.00419 0.00596 0.00940 0.01036 0.01274 0.01797 0.01851 0.02156 0.02159 0.02162 0.02171 0.02179 0.02189 0.02209 0.02215 0.02224 0.02251 0.02269 0.02287 0.02316 0.02496 0.02693 0.03252 0.04611 0.05398 0.05573 0.05667 0.05746 0.05819 0.06154 0.06556 0.06933 0.07342 0.07923 0.08452 0.10907 0.11595 0.11691 0.13993 0.14531 0.15016 0.15933 0.15970 0.15982 0.15991 0.15997 0.16002 0.16002 0.16014 0.16018 0.16040 0.16069 0.16186 0.16363 0.17929 0.19408 0.21411 0.21853 0.22152 0.22234 0.23370 0.23445 0.23758 0.24770 0.24963 0.25006 0.25124 0.25412 0.26041 0.28646 0.29228 0.29707 0.30186 0.32154 0.32850 0.33158 0.33989 0.34043 0.34087 0.34116 0.34144 0.34163 0.34205 0.34231 0.34301 0.34456 0.34938 0.35138 0.35182 0.35321 0.35395 0.35438 0.35446 0.36334 0.39113 0.41263 0.42389 0.42782 0.43918 0.44293 0.45547 0.46525 0.46978 0.47341 0.47490 0.47936 0.48385 0.51592 0.52851 0.53867 0.54118 0.54730 0.75803 0.92542 RFO step: Lambda=-2.38505703D-07. 1 2 3 0.00196200 0.00000361 0.00000000 0.00000105 0.00000023 0.00000023 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 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 3.44630 2.84422 2.67876 2.63375 2.83040 2.36461 2.78386 1.87717 2.58560 2.58489 2.90341 2.90804 2.93581 2.08414 2.08310 2.08522 2.08714 2.08444 2.08057 2.67858 2.67365 2.85327 2.08377 2.08694 2.67311 2.67315 2.07046 2.66884 2.06770 2.67070 2.06864 2.68095 2.86988 2.66252 2.06841 2.66147 2.06700 2.66474 2.06889 2.06795 2.09440 2.08221 2.07805 2.04213 1.90272 2.07235 1.93102 1.79895 1.93120 1.96849 1.91646 1.91520 1.92297 1.94707 1.90773 1.87694 1.90213 1.90630 1.93167 1.90552 1.91936 1.89914 1.90401 1.90382 2.16086 1.93883 2.18316 2.13761 2.04227 2.10017 1.89078 1.85776 1.88707 1.94905 1.95100 1.92439 2.02494 2.13619 2.12197 2.08544 2.11669 2.08042 2.09965 2.07643 2.10709 2.07380 2.09807 2.11130 2.12948 2.02707 2.12601 2.08417 2.10043 2.09857 2.07313 2.10605 2.10398 2.07608 2.10232 2.10477 2.07836 2.08974 2.11506 2.07972 2.07998 2.12347 1.94560 1.94149 1.82180 1.90622 1.93731 1.91028 0.89092 2.99960 -1.23713 1.19658 -2.02985 -0.05378 3.11449 -2.27195 1.91288 -0.15453 1.20026 -0.93197 -2.99034 -3.14130 0.01393 -0.01292 3.09117 3.06583 -1.13397 0.97609 1.06117 -3.13862 -1.02856 -1.08067 1.00272 3.11278 3.08756 -1.10562 0.98261 -1.11270 0.97730 3.06553 1.02985 3.11985 -1.07511 -0.99358 2.17510 -3.13016 0.03852 0.97999 -2.13452 3.07914 -0.02382 0.02512 -3.07784 -3.07327 0.06167 -0.01459 3.12035 1.21971 -1.93539 -3.02307 0.10501 -0.85778 2.27030 -0.00450 -3.13910 -3.13171 0.01687 -0.01288 3.12281 3.09089 -0.05661 -0.00811 3.13986 3.14025 0.00504 -0.00605 3.14101 3.12850 -0.00763 0.00257 3.13696 -3.09940 0.03499 -1.53245 0.62000 2.72779 1.57172 -2.55902 -0.45123 3.13735 -0.01011 0.00165 3.13738 -3.12685 0.02061 0.00837 -3.12736 0.00696 -3.12732 -3.14011 0.00879 0.00009 -0.00011 0.00007 0.00004 0.00007 -0.00007 -0.00004 -0.00002 -0.00001 0.00001 0.00006 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00005 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00003 0.00000 0.00000 0.00001 0.00000 0.00010 0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00002 -0.00005 0.00004 0.00002 -0.00003 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00004 0.00003 0.00002 -0.00004 -0.00004 0.00000 -0.00004 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00000 0.00003 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00008 -0.00062 0.00006 -0.00007 0.00013 -0.00001 -0.00033 -0.00006 0.00001 -0.00008 0.00014 0.00005 0.00011 -0.00002 0.00002 -0.00004 -0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00009 0.00002 0.00002 -0.00003 -0.00001 -0.00003 -0.00001 0.00001 0.00003 -0.00002 -0.00005 0.00014 0.00000 0.00001 -0.00002 -0.00003 -0.00002 0.00000 -0.00002 0.00008 0.00001 0.00039 0.00000 -0.00009 -0.00004 -0.00047 0.00012 0.00066 0.00007 -0.00015 -0.00020 0.00033 -0.00029 -0.00016 0.00006 0.00011 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-0.00057 -0.00013 0.00000 -0.00026 -0.00014 0.00009 0.00020 0.00019 0.00030 -0.00003 -0.00043 -0.00011 -0.00051 0.00122 0.00118 0.00087 0.00129 0.00125 0.00095 0.00009 0.00002 0.00004 -0.00003 0.00005 0.00012 -0.00007 0.00000 -0.00006 0.00035 -0.00017 0.00023 0.00015 -0.00040 0.00001 0.00006 0.00010 -0.00003 -0.00009 0.00000 0.00000 0.00002 0.00018 0.00004 0.00004 -0.00004 0.00001 0.00004 0.00000 0.00000 0.00001 -0.00005 0.00000 -0.00002 -0.00003 0.00002 0.00001 0.00006 -0.00007 -0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00004 -0.00006 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00036 0.00002 0.00013 -0.00002 0.00005 -0.00005 0.00051 -0.00017 0.00000 -0.00032 0.00007 -0.00004 -0.00006 0.00000 0.00001 0.00001 0.00000 -0.00012 0.00010 0.00000 0.00006 -0.00004 0.00007 -0.00003 -0.00005 0.00026 -0.00030 0.00001 0.00000 -0.00009 0.00005 0.00003 -0.00003 0.00004 0.00002 -0.00001 -0.00001 -0.00003 0.00008 -0.00005 0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00003 -0.00001 -0.00003 0.00001 -0.00004 0.00003 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00003 0.00003 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00004 0.00007 0.00001 -0.00006 -0.00007 0.00090 0.00069 0.00052 -0.00175 -0.00213 0.00035 0.00067 -0.00166 -0.00165 -0.00167 0.00010 0.00005 0.00007 0.00056 0.00013 -0.00004 -0.00024 0.00004 0.00007 0.00002 0.00018 0.00021 0.00016 0.00071 0.00074 0.00069 0.00037 0.00030 0.00024 0.00031 0.00023 0.00017 -0.00004 -0.00012 -0.00018 0.00194 0.00226 0.00154 0.00186 0.00197 0.00230 -0.00037 -0.00030 0.00003 0.00011 0.00019 0.00020 -0.00017 -0.00016 -0.00053 -0.00011 -0.00063 -0.00020 -0.00057 -0.00015 -0.00002 0.00020 -0.00047 -0.00025 0.00010 -0.00002 0.00003 -0.00009 0.00017 0.00007 0.00016 0.00006 -0.00018 0.00006 -0.00040 -0.00016 -0.00015 0.00004 0.00006 0.00025 0.00082 0.00088 0.00077 0.00062 0.00068 0.00057 -0.00025 -0.00010 -0.00013 0.00002 0.00012 -0.00004 0.00022 0.00006 0.00026 0.00006 0.00002 -0.00017 0.00024 -0.00102 0.00007 -0.00001 0.00023 -0.00004 -0.00042 -0.00006 0.00001 -0.00005 0.00032 0.00009 0.00015 -0.00006 0.00003 0.00000 -0.00001 -0.00001 -0.00001 -0.00005 0.00002 -0.00011 -0.00001 0.00004 -0.00002 0.00005 -0.00010 -0.00003 -0.00001 0.00002 -0.00001 -0.00005 0.00018 -0.00006 0.00000 -0.00004 -0.00002 -0.00001 -0.00002 0.00000 0.00006 0.00002 0.00075 0.00002 0.00004 -0.00007 -0.00043 0.00006 0.00116 -0.00010 -0.00014 -0.00051 0.00039 -0.00033 -0.00022 0.00007 0.00012 -0.00002 -0.00004 -0.00012 0.00007 0.00000 0.00008 0.00002 -0.00001 -0.00009 0.00009 0.00050 -0.00053 0.00004 0.00011 0.00002 -0.00018 0.00015 -0.00006 -0.00005 0.00001 0.00005 -0.00006 -0.00008 0.00028 -0.00021 0.00002 -0.00011 0.00009 -0.00001 -0.00011 0.00011 0.00003 -0.00008 0.00004 0.00002 -0.00011 0.00009 -0.00007 0.00008 -0.00001 -0.00006 0.00004 0.00002 0.00005 -0.00013 0.00008 -0.00004 -0.00002 0.00006 0.00016 0.00007 0.00030 -0.00026 -0.00012 -0.00014 0.00216 0.00187 0.00184 -0.00362 -0.00355 0.00021 0.00056 -0.00140 -0.00165 -0.00151 0.00068 0.00084 0.00080 0.00038 0.00007 0.00005 -0.00007 -0.00029 -0.00015 -0.00053 -0.00003 0.00010 -0.00028 0.00080 0.00093 0.00055 0.00157 0.00147 0.00145 0.00105 0.00095 0.00093 0.00042 0.00032 0.00030 0.00135 0.00170 0.00120 0.00156 0.00178 0.00213 0.00023 0.00078 0.00019 0.00074 -0.00027 -0.00013 -0.00019 -0.00004 -0.00230 -0.00200 -0.00212 -0.00182 -0.00212 -0.00181 -0.00005 0.00007 -0.00037 -0.00026 -0.00007 -0.00014 -0.00059 -0.00066 0.00005 0.00007 -0.00010 -0.00008 -0.00009 0.00026 -0.00021 0.00014 -0.00019 -0.00039 -0.00005 -0.00026 0.00203 0.00206 0.00164 0.00191 0.00193 0.00152 -0.00016 -0.00007 -0.00009 0.00000 0.00017 0.00008 0.00015 0.00006 0.00020 0.00041 -0.00015 0.00006 3.44654 2.84320 2.67883 2.63374 2.83063 2.36457 2.78344 1.87711 2.58562 2.58484 2.90373 2.90813 2.93596 2.08407 2.08313 2.08522 2.08713 2.08443 2.08055 2.67854 2.67367 2.85316 2.08375 2.08698 2.67309 2.67319 2.07036 2.66881 2.06769 2.67071 2.06863 2.68091 2.87006 2.66246 2.06841 2.66144 2.06698 2.66473 2.06887 2.06795 2.09446 2.08222 2.07880 2.04215 1.90276 2.07229 1.93060 1.79901 1.93236 1.96839 1.91631 1.91469 1.92337 1.94674 1.90751 1.87700 1.90225 1.90629 1.93163 1.90539 1.91943 1.89914 1.90409 1.90384 2.16085 1.93874 2.18325 2.13811 2.04174 2.10021 1.89089 1.85777 1.88689 1.94920 1.95094 1.92434 2.02495 2.13624 2.12191 2.08536 2.11697 2.08020 2.09967 2.07633 2.10717 2.07379 2.09796 2.11141 2.12951 2.02699 2.12605 2.08419 2.10032 2.09866 2.07306 2.10613 2.10397 2.07602 2.10236 2.10479 2.07841 2.08961 2.11514 2.07968 2.07996 2.12353 1.94577 1.94157 1.82209 1.90596 1.93719 1.91014 0.89308 3.00147 -1.23530 1.19296 -2.03340 -0.05356 3.11505 -2.27335 1.91123 -0.15604 1.20094 -0.93113 -2.98954 -3.14092 0.01400 -0.01287 3.09110 3.06554 -1.13412 0.97556 1.06114 -3.13852 -1.02884 -1.07987 1.00365 3.11333 3.08913 -1.10415 0.98406 -1.11165 0.97825 3.06646 1.03027 3.12017 -1.07480 -0.99223 2.17680 -3.12896 0.04008 0.98176 -2.13239 3.07938 -0.02304 0.02531 -3.07710 -3.07354 0.06155 -0.01477 3.12032 1.21741 -1.93739 -3.02520 0.10319 -0.85990 2.26848 -0.00455 -3.13903 -3.13209 0.01661 -0.01295 3.12267 3.09030 -0.05727 -0.00807 3.13993 3.14015 0.00496 -0.00614 3.14127 3.12829 -0.00749 0.00239 3.13657 -3.09945 0.03473 -1.53042 0.62205 2.72942 1.57363 -2.55708 -0.44971 3.13719 -0.01018 0.00157 3.13738 -3.12668 0.02069 0.00852 -3.12730 0.00716 -3.12691 -3.14026 0.00886 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000109 0.000021 0.007128 0.001961 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.741040e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 2 3 3 4 5 5 6 6 7 7 7 8 8 8 9 9 9 11 11 12 12 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 23 23 22 7 11 10 12 10 23 41 13 17 8 9 10 24 25 26 27 28 29 14 15 13 30 31 16 18 32 19 33 20 34 21 23 22 36 22 37 21 35 38 39 40 1.8237 1.5051 1.4175 1.3937 1.4978 1.2513 1.4732 0.9934 1.3682 1.3679 1.5364 1.5389 1.5536 1.1029 1.1023 1.1034 1.1045 1.103 1.101 1.4174 1.4148 1.5099 1.1027 1.1044 1.4145 1.4146 1.0956 1.4123 1.0942 1.4133 1.0947 1.4187 1.5187 1.4089 1.0946 1.4084 1.0938 1.4101 1.0948 1.0943 1.1083 1.1019 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 7 10 23 13 2 2 2 8 8 9 7 7 7 24 24 25 7 7 7 27 27 28 3 3 4 2 2 14 3 3 3 13 13 30 6 6 12 11 11 18 11 11 19 13 13 20 6 6 21 14 14 22 15 15 22 16 16 21 17 17 20 1 1 18 5 5 5 17 17 39 2 3 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 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 23 23 23 11 12 41 17 8 9 10 9 10 10 24 25 26 25 26 26 27 28 29 28 29 29 4 7 7 14 15 15 13 30 31 30 31 31 12 16 16 18 32 32 19 33 33 20 34 34 21 23 23 22 36 36 22 37 37 21 35 35 20 38 38 18 19 19 17 39 40 39 40 40 119.0634 117.0052 109.018 118.7372 110.6393 103.0722 110.6493 112.786 109.8049 109.7329 110.1782 111.559 109.3048 107.5405 108.9843 109.2232 110.6765 109.178 109.9714 108.8128 109.0916 109.0808 123.8081 111.0866 125.086 122.4761 117.0136 120.3307 108.3339 106.4416 108.1211 111.6723 111.7843 110.2595 116.0207 122.3949 121.5796 119.4868 121.2775 119.1993 120.3008 118.9709 120.7271 118.8198 120.2103 120.9686 122.0103 116.1425 121.8112 119.4142 120.3457 120.2392 118.7818 120.6679 120.5493 118.9508 120.4542 120.5943 119.0815 119.7331 121.1841 119.1594 119.1739 121.6659 111.4749 111.2395 104.3813 109.2182 110.9998 109.451 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 11 11 11 7 7 12 12 10 10 10 41 41 41 17 17 13 13 2 2 2 9 9 9 10 10 10 2 2 2 8 8 8 10 10 10 2 2 8 8 9 9 2 2 15 15 2 2 14 14 3 3 30 30 31 31 6 6 12 12 11 11 32 32 11 11 33 33 13 13 34 34 6 6 23 23 6 6 6 21 21 21 14 14 36 36 15 15 37 37 16 16 35 2 2 2 2 2 3 3 3 3 3 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 7 7 7 11 11 10 10 12 12 12 23 23 23 13 13 17 17 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 15 15 15 15 13 13 13 13 13 13 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 22 22 22 22 22 22 22 22 21 21 21 8 9 10 14 15 4 7 13 30 31 17 39 40 12 16 21 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 3 4 3 4 3 4 18 32 18 32 19 33 19 33 6 16 6 16 6 16 20 34 20 34 22 36 22 36 22 37 22 37 21 35 21 35 20 38 20 38 5 39 40 5 39 40 1 19 1 19 1 18 1 18 17 38 17 51.0459 171.8644 -70.8826 68.559 -116.3017 -3.0813 178.4472 -130.1731 109.6002 -8.8539 68.7699 -53.3982 -171.3341 -179.983 0.7979 -0.7401 177.1112 175.659 -64.9717 55.9261 60.8008 -179.8299 -58.9322 -61.918 57.4513 178.3491 176.9042 -63.3473 56.2993 -63.7531 55.9954 175.642 59.0059 178.7543 -61.599 -56.9278 124.6242 -179.3449 2.2071 56.1491 -122.2989 176.4218 -1.3647 1.4393 -176.3472 -176.0852 3.5337 -0.8358 178.7831 69.8841 -110.8899 -173.2092 6.0168 -49.1475 130.0785 -0.2578 -179.8572 -179.434 0.9666 -0.7382 178.9236 177.0947 -3.2436 -0.4648 179.9008 179.923 0.2887 -0.3466 179.9669 179.2496 -0.4369 0.1475 179.7347 -177.5826 2.0047 -87.803 35.5232 156.2906 90.0529 -146.6209 -25.8535 179.7569 -0.579 0.0948 179.7589 -179.1552 1.1808 0.4796 -179.1844 0.3988 -179.1823 -179.9151 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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8.032578 8.285504 6.638200 8.192930 3.126012 3.787502 2.547356 1.795068 0.000000 8.577887 2.573561 2.566484 3.938857 6.878916 5.252537 2.176617 3.507164 1.100988 2.778605 3.965860 3.925314 4.697112 4.719408 4.925922 5.335328 6.272775 6.114668 6.276466 6.389952 6.805643 6.757616 7.128806 3.838764 4.351041 3.776969 1.796520 1.795233 0.000000 9.330062 4.982605 2.096229 3.387373 6.435505 3.376561 4.363104 5.542719 4.488133 3.083585 5.688535 1.102681 2.173791 5.343498 7.088510 2.666544 4.521359 6.537388 8.029752 4.072285 4.830960 7.772032 5.821625 5.548931 5.827185 6.446698 4.414855 5.570901 4.030309 0.000000 8.028069 4.630752 2.119410 2.281920 5.725304 2.695208 4.021033 4.899604 4.739678 2.487820 4.936993 1.104361 2.176465 4.280262 6.333156 3.342669 4.011783 5.294649 7.063832 4.517619 4.786558 6.601651 4.993651 4.964931 4.853265 5.926327 4.769806 5.798080 4.599483 1.810766 0.000000 4.966356 2.759767 2.789013 3.032484 3.495566 2.507925 3.195230 3.929261 4.486771 2.656265 2.195945 3.301833 3.295935 1.095641 3.456101 4.603469 3.405957 2.171088 3.937867 5.179935 4.686769 3.426478 3.509054 4.668742 3.520277 4.643961 5.149302 5.143290 4.484835 4.370669 3.254554 0.000000 4.979283 2.607528 5.464768 5.618905 6.073719 6.546982 3.683903 3.645195 4.432479 4.888243 2.167640 6.783136 7.041410 3.440024 1.094179 8.081897 7.158808 3.922390 2.184244 8.615192 8.188978 3.427847 6.986691 4.713482 3.618172 3.138481 5.387038 4.047945 4.822956 7.559852 6.989543 4.351497 0.000000 10.051585 6.197939 3.707573 5.548424 6.051647 3.420069 6.085826 7.469906 6.095365 5.029615 6.798043 2.777056 2.181185 6.344760 8.133464 1.094675 3.877932 7.382453 8.965993 2.188106 3.433761 8.619414 5.393896 7.688930 7.721962 8.253468 6.269475 7.051934 5.297110 2.433292 3.639025 5.378657 8.637370 0.000000 10.139580 7.452906 5.545695 7.406734 5.398743 3.924891 7.775546 9.178563 7.954821 6.849916 7.741051 4.730660 3.433484 7.105677 8.920889 2.182750 3.438206 7.816971 9.494394 1.094807 2.181399 8.985191 4.743554 9.608047 9.275315 9.884204 8.364861 8.787644 7.089674 4.783190 5.457350 6.251478 9.522326 2.531476 0.000000 2.921298 4.660791 5.279433 5.012662 3.211829 4.015640 5.320320 5.559737 6.737968 4.986340 3.442201 5.552829 5.236889 2.182550 3.922885 6.431471 4.254760 1.094554 3.447551 6.598770 5.635405 2.176344 3.381642 6.360447 4.766453 6.092747 7.438950 7.204154 6.847192 6.654881 5.269944 2.502667 5.016925 7.381428 7.645543 0.000000 2.926540 4.596440 7.087259 6.931914 5.879639 7.255322 5.665494 5.418463 6.736030 6.490711 3.446730 8.135657 8.134007 3.937009 2.183308 9.240369 7.582013 3.449054 1.093810 9.519328 8.743808 2.178535 6.898740 6.452116 4.898515 5.099460 7.645058 6.503567 7.096293 9.090525 8.147267 5.031423 2.529272 10.006150 10.470571 4.346805 0.000000 8.348537 7.234458 6.004427 7.534513 3.448971 3.416122 7.877362 9.113103 8.452841 7.053578 7.055820 5.379448 3.871379 6.172400 8.043828 3.435286 2.179492 6.456543 8.261008 2.187229 1.094312 7.527894 2.783118 9.738455 8.950941 9.772154 9.069045 9.192070 7.746542 5.914782 5.852245 5.502265 8.812280 4.357566 2.533972 6.100955 9.167467 0.000000 5.209325 5.771367 5.206400 5.631728 2.140441 2.586959 6.350829 7.080389 7.514930 5.540733 5.002140 4.857013 3.933790 3.674635 5.876821 4.771127 2.154715 3.409479 5.717673 4.556178 3.402901 4.602001 1.108307 7.754055 6.520425 7.791517 8.144631 8.213119 7.275045 5.863919 4.722775 3.190527 6.899063 5.836267 5.522554 2.666154 6.656394 3.741347 0.000000 6.276822 6.867147 6.224068 7.115267 2.047096 3.348200 7.608129 8.527817 8.580608 6.849618 6.216284 5.779176 4.502882 5.056056 7.014353 4.841508 2.172511 4.825361 6.849361 4.105174 2.713380 5.826013 1.101856 9.243735 8.081345 9.174500 9.268987 9.254118 8.145008 6.645988 5.886078 4.605741 7.961766 5.925678 4.830731 4.198717 7.702269 2.509138 1.804369 0.000000 4.479547 4.349324 4.767624 5.682922 0.993355 3.041300 5.399273 6.257640 6.415235 5.134024 3.560702 5.051537 4.203534 2.679147 4.214096 4.991623 2.730174 2.626191 4.179914 4.819676 3.789891 3.464376 2.027478 7.153727 5.875142 6.698697 7.281683 6.879159 6.108477 6.050038 5.288881 2.690064 5.115568 5.992364 5.739989 2.653352 5.067282 4.119390 2.371706 2.879252 0.000000 0.2605439 0.1881624 0.1213799 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= 267 267 267 267 267 MxSgAt= 41 MxSgA2= 41. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 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= 80736 LenC2= 13841 LenP2D= 43164. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 6.65D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 269 269 269 269 269 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1472.45747877414 -1472.47751688005 -0.020038105915 -1472.73331615759 -0.255799277540 -1471.62130637350 1.112009784088 -1472.76663058732 -1.145324213821 -1472.88289918062 -0.116268593296 -1472.88549660244 -0.002597421821 -1472.88575582611 -0.000259223668 -1472.88585091805 -0.000095091940 -1472.88585534357 -0.000004425523 -1472.88570184261 0.000153500962 -1472.88570191657 -0.000000073961 -1472.88570214546 -0.000000228890 -1472.88570230107 -0.000000155605 -1472.88570234200 -0.000000040938 -1472.88570234432 -0.000000002322 -1472.88570234445 -0.000000000127 -1472.88570234444 0.000000000012 -1472.88570234 18 1.468578206539e+03 -7.504239212758e+03 2.539659730686e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367646. IVT= 247696 IEndB= 247696 NGot= 4160749568 MDV= 3450780223 LenX= 3450780223 LenY= 3450704706 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.21494262e+00 1.60952811e+00 -6.33681792e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 17 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.022521425 -0.035694567 -0.019948816 0.018204849 -0.006058657 0.043813360 0.000349427 0.001571835 0.021384687 -0.004224223 0.001187486 -0.039132250 0.009485486 -0.014666190 0.031941116 -0.003367760 -0.005421762 0.000123658 -0.008101991 0.027841558 -0.007450285 -0.004532533 0.014084558 -0.012796560 0.004879748 0.000023211 0.011574306 -0.008529207 0.007340238 0.022772667 -0.003891938 -0.005390210 -0.004727534 0.015948305 -0.011853590 -0.023337527 -0.031691336 0.006578946 -0.009275434 0.009611636 -0.009793518 -0.004324350 -0.014332710 -0.001924308 0.004793107 0.011624290 0.012411511 0.002251307 0.003668078 -0.023314215 -0.007385656 0.007343880 -0.008134046 -0.004363735 -0.012107593 0.000780222 0.003053554 0.016962570 0.013360247 0.005671609 0.013143164 0.009601313 0.004479423 0.014571024 0.022531476 0.011410827 -0.002538871 -0.006869076 -0.020468864 0.001142379 0.004751445 -0.002180783 0.000136227 -0.004278729 -0.002623168 0.001098193 -0.000070179 0.006442666 -0.000217148 0.003869624 -0.004228448 -0.006110413 0.001795827 0.002142489 0.003918667 -0.004151753 -0.001526826 -0.001210144 0.005043723 -0.003612008 -0.002638259 -0.003001168 -0.003980947 0.006147230 0.002751081 0.001152321 -0.000489171 0.004262775 0.002823741 -0.002983275 0.005301493 -0.002458863 0.005108834 0.004197011 0.001071298 0.001262226 -0.004703450 -0.002796563 -0.005256452 -0.001962475 -0.000630998 0.003816328 -0.004824514 0.002078813 -0.003626167 -0.001475276 -0.011123540 0.005132470 -0.000928416 0.004725500 -0.015184396 0.005230522 0.004666707 0.043813360 0.011696752 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1472.92018683896 -1472.92031093880 -0.000124099842 -1472.92030780493 0.000003133873 -1472.92031214338 -0.000004338453 -1472.92046668509 -0.000154541714 -1472.92046591081 0.000000774285 -1472.92046707811 -0.000001167307 -1472.92046717980 -0.000000101688 -1472.92046723054 -0.000000050740 -1472.92046723082 -0.000000000276 -1472.92046723096 -0.000000000146 -1472.92046723097 -0.000000000008 -1472.92046723 12 1.466803420580e+03 -7.572736626240e+03 2.575258869683e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367646. IVT= 247696 IEndB= 247696 NGot= 4160749568 MDV= 3450780223 LenX= 3450780223 LenY= 3450704706 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -100.700554 -18.818117 -18.784787 -18.774566 -18.758185 -14.016924 -10.037573 -9.990210 -9.969871 -9.969436 -9.967926 -9.965629 -9.959350 -9.951416 -9.942298 -9.935990 -9.933086 -9.925119 -9.924935 -9.919480 -9.916204 -9.896927 -9.894489 -9.179569 -7.005354 -6.991573 -6.991265 -1.020384 -0.957359 -0.943918 -0.924687 -0.884650 -0.809864 -0.764054 -0.749937 -0.744929 -0.731929 -0.694811 -0.674990 -0.659358 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-0.00589 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 0.74383 1.22402 0.97457 1.01041 1.08778 0.92834 1.80159 1.78394 1.80203 0.22760 0.22881 0.22765 0.90637 0.68345 0.91112 0.94725 0.60814 0.95948 1.13237 0.85934 0.94304 0.92591 1.32881 0.95864 1.13041 0.47343 0.17055 0.37474 1.13243 0.85922 0.95192 0.91164 0.97363 1.24909 1.18485 0.14109 0.46932 0.37868 1.13254 0.85912 0.97728 0.85802 1.29823 1.01119 1.06506 0.43432 0.37399 0.21082 1.13238 0.85945 0.94899 0.91224 1.09326 1.22767 1.10553 0.30863 0.47064 0.38014 1.15973 0.83030 0.88351 0.77077 1.10925 0.93826 0.88411 0.31964 -0.12489 0.28103 1.17456 0.81376 0.74864 0.51514 0.89225 0.78424 0.80602 0.03752 -0.00187 0.04284 1.17421 0.81426 0.72490 0.70226 0.85767 0.94025 0.92655 0.13614 0.23983 0.19187 1.17423 0.81425 0.72691 0.70430 0.94917 0.86813 0.90145 0.23911 0.14638 0.18213 1.17467 0.81380 0.80860 0.26683 0.82743 0.71456 0.88429 0.03663 0.18572 0.05055 1.17445 0.81396 0.77065 0.33544 0.88308 0.77703 0.87017 -0.02789 0.01161 0.06382 1.17437 0.81402 0.74213 0.70903 0.78458 0.94474 0.87622 0.07740 0.16788 0.13676 1.17440 0.81401 0.77113 0.34324 0.89922 0.87147 0.79331 0.04550 -0.10080 0.17530 1.17436 0.81399 0.75252 0.56014 0.89160 0.89196 0.84220 0.20754 0.01972 0.16361 1.17439 0.81406 0.75388 0.55247 0.85473 0.90592 0.85549 0.15721 0.08348 0.21636 1.17438 0.81409 0.75522 0.52954 0.89510 0.94164 0.78062 0.06427 0.17302 0.21205 1.17445 0.81398 0.77562 0.34881 0.88234 0.89767 0.77054 0.10666 -0.11975 0.17487 1.17438 0.81405 0.75203 0.53225 0.85834 0.90856 0.85089 0.06055 0.06267 0.18861 1.17439 0.81410 0.75398 0.52458 0.87775 0.89864 0.83836 0.17205 0.02172 0.11672 1.17444 0.81413 0.76102 0.50914 0.91809 0.91656 0.76163 0.15323 -0.05359 0.20963 1.17439 0.81408 0.75660 0.53483 0.89894 0.93496 0.77936 0.09347 0.10989 0.21144 1.17449 0.81399 0.74790 0.67204 0.89477 0.75765 0.88213 0.08693 -0.01621 0.12666 1.17438 0.81414 0.73885 0.69507 0.89200 0.90825 0.80136 0.18984 0.14200 0.10152 0.50738 0.25620 0.50766 0.24284 0.50888 0.26702 0.50831 0.28061 0.50838 0.25982 0.50662 0.23238 0.51414 0.26002 0.50257 0.23614 0.50531 0.19005 0.51116 0.23382 0.51391 0.24331 0.51430 0.24169 0.51080 0.22568 0.51123 0.23232 0.51285 0.23910 0.51226 0.28494 0.51570 0.26296 0.48131 0.14989 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Cl O O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.056391 -0.297232 -0.251860 -0.220569 -0.438931 -0.051700 0.186914 -0.707955 -0.706061 0.236913 0.327686 -0.427130 0.213204 -0.317629 -0.367985 -0.339924 0.174805 -0.202323 -0.192268 -0.164289 -0.307959 -0.140362 -0.457406 0.236422 0.249504 0.224102 0.211082 0.231801 0.261000 0.225839 0.261288 0.304640 0.255024 0.242781 0.244010 0.263518 0.256452 0.248058 0.202800 0.221341 0.368790 0.00000 1.23592149e+00 1.52875578e+00 -1.14003902e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1414 3.8857 -0.0290 4.9968 -114.3836 -143.3862 -149.3310 -2.1125 -8.4611 5.7781 21.3167 -7.6859 -13.6307 -2.1125 -8.4611 5.7781 120.7963 166.8787 -14.7450 38.2217 52.3182 28.5726 -1.9337 15.7045 -26.0721 3.7407 -5309.9008 -4883.0032 -841.1693 -354.7025 301.5865 -411.8937 244.1158 250.0591 195.5764 -1711.3821 -1122.1395 -965.2457 21.8850 26.4098 -65.8981 0 -1472.9204672 7.539E-9 4.599E-5 15.8484088,-5.7143046,-10.1341042,-1.570568,-6.2906412,4.2958645 C01 [X(C17H18Cl1N1O4)] 1.2359215 1.5287558 -0.0114004 @ -0.000028250 -0.000086786 -0.000031127 -0.000126715 0.000174340 -0.000049137 -0.000047818 -0.000042268 0.000059743 0.000019517 -0.000000006 0.000068772 -0.000017914 0.000016570 -0.000059670 -0.000037743 0.000021699 0.000020556 0.000152906 -0.000146272 0.000108362 -0.000047930 0.000029965 -0.000019832 0.000009563 -0.000007714 -0.000020596 -0.000084479 0.000093101 -0.000107018 0.000061230 -0.000131559 -0.000028544 0.000098624 0.000028486 0.000000930 -0.000003180 -0.000030854 -0.000037847 0.000010315 0.000091779 0.000003600 0.000008691 0.000029626 0.000024141 0.000010073 0.000012631 0.000003204 0.000054961 0.000011337 -0.000015368 -0.000040551 -0.000082903 -0.000016626 -0.000014823 -0.000030881 -0.000009831 0.000026982 0.000015108 -0.000004116 -0.000035164 -0.000024849 -0.000016869 0.000058494 0.000131612 0.000016409 -0.000041236 -0.000009460 0.000072964 -0.000017188 -0.000004470 0.000004853 0.000009832 -0.000003018 -0.000002422 0.000002853 0.000002859 0.000011447 -0.000001344 0.000001236 0.000008553 0.000000109 -0.000009656 0.000009705 0.000001610 0.000006143 0.000015256 -0.000016104 0.000004907 0.000017872 0.000003155 -0.000021756 0.000001494 -0.000014055 -0.000020110 -0.000002518 0.000003232 -0.000009846 -0.000001943 -0.000007809 0.000002882 0.000004562 -0.000004056 -0.000001478 0.000004776 0.000009437 0.000009857 -0.000002027 0.000001966 -0.000003441 -0.000008414 0.000000511 -0.000002841 0.000000581 0.000009127 -0.000013433 -0.000021391 0.000009979 0.000005641 -0.000009932 0.000023193 -0.000006181 0.000007449 317.6391999999998 AuxInfo=1/0/N:8,9,20,21,16,18,19,14,15,23,12,22,17,13,11,10,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,19.2,21.1/rA:41ClOOO1ON2CCCC3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s7;s3s4s7;s2;s3;s6s12;s11;s11;s13;s6;s14;s15;s16;s17s20;s1s18s19;s5s17;s8;s8;s8;s9;s9;s9;s12;s12;s14;s15;s16;s20;s18;s19;s21;s23;s23;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000068720 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C17H18ClNO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 317.6391999999998 0 1 AuxInfo=1/0/N:8,9,20,21,16,18,19,14,15,23,12,22,17,13,11,10,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,19.2,21.1/rA:41ClOOO1ON2CCCC3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s7;s3s4s7;s2;s3;s6s12;s11;s11;s13;s6;s14;s15;s16;s17s20;s1s18s19;s5s17;s8;s8;s8;s9;s9;s9;s12;s12;s14;s15;s16;s20;s18;s19;s21;s23;s23;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14826.inp" -scrdir="/scratch/" chk=000068720-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000068720 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 35 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 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 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000331 0.000079 0.099718 0.026760 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.267624e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2057.7538912976 274 636 274 88 88 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 317.6391999999998 AuxInfo=1/0/N:8,9,20,21,16,18,19,14,15,23,12,22,17,13,11,10,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,19.2,21.1/rA:41ClOOO1ON2CCCC3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s7;s3s4s7;s2;s3;s6s12;s11;s11;s13;s6;s14;s15;s16;s17s20;s1s18s19;s5s17;s8;s8;s8;s9;s9;s9;s12;s12;s14;s15;s16;s20;s18;s19;s21;s23;s23;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.042507 0.000000 7.663368 2.891701 0.000000 7.288495 3.539898 2.334295 0.000000 4.975864 5.288619 5.411843 6.412292 0.000000 6.775714 4.569468 2.998947 4.135995 3.215165 0.000000 6.960543 1.505097 2.431877 2.492811 6.299019 4.843504 0.000000 6.813257 2.501220 3.764760 2.825407 7.202324 5.946715 1.536415 0.000000 8.320948 2.383520 2.884288 3.539639 7.265779 5.678534 1.538870 2.561263 0.000000 7.174114 2.515559 1.393722 1.251297 5.911342 3.794097 1.553562 2.528160 2.529045 0.000000 4.627934 1.417540 3.649035 3.864496 4.551587 4.459608 2.519441 2.973912 3.730957 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4.027294 5.157855 6.344181 4.628430 4.687061 7.525446 7.717106 5.671853 5.729417 8.667704 8.752424 6.132761 8.148106 0.000000 5.968389 2.814938 4.063965 2.759254 6.811298 5.747422 2.195536 1.102327 3.523033 2.768641 2.744203 5.123621 6.001289 3.212746 3.305839 7.310669 6.862379 4.040134 4.127007 8.254986 8.057378 4.415159 6.998533 1.778835 0.000000 6.924481 2.708895 4.584729 3.918811 7.676030 6.757779 2.167747 1.103450 2.794368 3.486733 3.187683 5.921409 6.825917 4.233006 3.397622 7.975873 7.835523 5.183837 4.536267 8.948524 8.884471 5.290171 8.080943 1.796029 1.798249 0.000000 9.140424 3.375244 3.216055 3.512250 8.106297 6.183256 2.188201 2.854758 1.104469 2.769304 4.638512 4.426845 5.600013 5.373852 5.532185 6.397087 7.387707 6.727697 6.858918 7.616707 8.056953 7.349923 8.209275 2.670750 3.858512 3.205874 0.000000 8.433553 2.624778 3.904819 4.452288 7.769611 6.545390 2.167957 2.769938 1.103037 3.486314 3.925927 5.356501 6.214629 5.038059 4.466004 7.015544 7.577987 6.310749 5.866671 8.032577 8.285503 6.638201 8.192930 3.126012 3.787502 2.547356 1.795067 0.000000 8.577888 2.573561 2.566484 3.938857 6.878916 5.252537 2.176617 3.507164 1.100988 2.778605 3.965860 3.925314 4.697112 4.719409 4.925922 5.335328 6.272774 6.114668 6.276466 6.389952 6.805643 6.757616 7.128806 3.838765 4.351042 3.776969 1.796520 1.795233 0.000000 9.330062 4.982604 2.096229 3.387374 6.435504 3.376560 4.363104 5.542718 4.488133 3.083584 5.688535 1.102682 2.173790 5.343497 7.088510 2.666543 4.521358 6.537387 8.029752 4.072283 4.830959 7.772032 5.821625 5.548932 5.827186 6.446698 4.414855 5.570901 4.030309 0.000000 8.028070 4.630752 2.119410 2.281921 5.725304 2.695209 4.021033 4.899603 4.739678 2.487820 4.936994 1.104361 2.176465 4.280262 6.333157 3.342669 4.011783 5.294649 7.063832 4.517619 4.786559 6.601651 4.993651 4.964931 4.853265 5.926327 4.769806 5.798080 4.599483 1.810766 0.000000 4.966356 2.759766 2.789013 3.032484 3.495566 2.507925 3.195230 3.929261 4.486770 2.656265 2.195945 3.301833 3.295935 1.095640 3.456101 4.603470 3.405957 2.171088 3.937867 5.179935 4.686769 3.426477 3.509054 4.668742 3.520277 4.643960 5.149302 5.143290 4.484835 4.370669 3.254554 0.000000 4.979283 2.607529 5.464768 5.618905 6.073719 6.546982 3.683904 3.645195 4.432479 4.888243 2.167640 6.783136 7.041410 3.440024 1.094179 8.081897 7.158808 3.922389 2.184243 8.615191 8.188978 3.427847 6.986690 4.713482 3.618172 3.138482 5.387038 4.047945 4.822956 7.559852 6.989543 4.351496 0.000000 10.051586 6.197939 3.707574 5.548424 6.051647 3.420070 6.085826 7.469906 6.095364 5.029615 6.798043 2.777056 2.181185 6.344760 8.133465 1.094675 3.877933 7.382453 8.965993 2.188106 3.433761 8.619414 5.393897 7.688930 7.721962 8.253468 6.269475 7.051934 5.297110 2.433291 3.639025 5.378657 8.637370 0.000000 10.139581 7.452906 5.545696 7.406734 5.398744 3.924892 7.775547 9.178563 7.954820 6.849916 7.741051 4.730660 3.433484 7.105677 8.920889 2.182750 3.438207 7.816972 9.494394 1.094808 2.181399 8.985191 4.743556 9.608048 9.275315 9.884204 8.364861 8.787644 7.089674 4.783190 5.457351 6.251479 9.522326 2.531476 0.000000 2.921298 4.660790 5.279432 5.012663 3.211829 4.015639 5.320319 5.559737 6.737968 4.986340 3.442200 5.552828 5.236889 2.182549 3.922885 6.431471 4.254760 1.094553 3.447551 6.598770 5.635405 2.176343 3.381642 6.360446 4.766452 6.092747 7.438950 7.204154 6.847192 6.654881 5.269944 2.502667 5.016924 7.381428 7.645543 0.000000 2.926540 4.596440 7.087259 6.931914 5.879639 7.255321 5.665494 5.418463 6.736030 6.490711 3.446730 8.135656 8.134007 3.937009 2.183308 9.240369 7.582012 3.449054 1.093810 9.519327 8.743807 2.178535 6.898740 6.452116 4.898515 5.099461 7.645058 6.503567 7.096293 9.090525 8.147267 5.031422 2.529272 10.006150 10.470571 4.346804 0.000000 8.348537 7.234458 6.004427 7.534513 3.448971 3.416122 7.877362 9.113103 8.452840 7.053577 7.055821 5.379448 3.871380 6.172400 8.043828 3.435286 2.179493 6.456543 8.261008 2.187229 1.094313 7.527894 2.783119 9.738456 8.950941 9.772155 9.069045 9.192070 7.746541 5.914782 5.852246 5.502265 8.812280 4.357567 2.533973 6.100955 9.167466 0.000000 5.209326 5.771366 5.206400 5.631729 2.140441 2.586958 6.350829 7.080389 7.514930 5.540733 5.002140 4.857012 3.933790 3.674635 5.876821 4.771126 2.154715 3.409480 5.717674 4.556178 3.402901 4.602001 1.108306 7.754055 6.520425 7.791517 8.144631 8.213119 7.275045 5.863918 4.722775 3.190527 6.899063 5.836267 5.522554 2.666154 6.656394 3.741347 0.000000 6.276823 6.867146 6.224068 7.115267 2.047095 3.348200 7.608129 8.527817 8.580608 6.849617 6.216284 5.779176 4.502882 5.056055 7.014353 4.841508 2.172512 4.825361 6.849361 4.105174 2.713380 5.826013 1.101856 9.243736 8.081345 9.174500 9.268987 9.254118 8.145008 6.645988 5.886078 4.605742 7.961766 5.925679 4.830732 4.198717 7.702269 2.509138 1.804369 0.000000 4.479547 4.349323 4.767625 5.682922 0.993355 3.041301 5.399274 6.257640 6.415235 5.134024 3.560702 5.051537 4.203534 2.679147 4.214095 4.991624 2.730175 2.626190 4.179914 4.819676 3.789892 3.464376 2.027478 7.153728 5.875142 6.698697 7.281684 6.879159 6.108477 6.050038 5.288882 2.690064 5.115567 5.992366 5.739990 2.653352 5.067281 4.119391 2.371707 2.879252 0.000000 C17H18ClNO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 317.6391999999998 AuxInfo=1/0/N:8,9,20,21,16,18,19,14,15,23,12,22,17,13,11,10,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,19.2,21.1/rA:41ClOOO1ON2CCCC3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s7;s3s4s7;s2;s3;s6s12;s11;s11;s13;s6;s14;s15;s16;s17s20;s1s18s19;s5s17;s8;s8;s8;s9;s9;s9;s12;s12;s14;s15;s16;s20;s18;s19;s21;s23;s23;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2605439 0.1881624 0.1213799 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= 80736 LenC2= 13841 LenP2D= 43164. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 6.65D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 269 269 269 269 269 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1472.52241931230 -1472.49415365780 0.028265654499 -1472.73750784275 -0.243354184948 -1471.93532343908 0.802184403674 -1472.84808489500 -0.912761455927 -1472.91495102557 -0.066866130563 -1472.92003256475 -0.005081539180 -1472.92020908329 -0.000176518544 -1472.92029836458 -0.000089281287 -1472.92031196349 -0.000013598909 -1472.92038484668 -0.000072883193 -1472.92038453828 0.000000308396 -1472.92038523543 -0.000000697149 -1472.92038539471 -0.000000159280 -1472.92038549263 -0.000000097915 -1472.92038549660 -0.000000003974 -1472.92038549675 -0.000000000148 -1472.92038549684 -0.000000000095 -1472.92038549684 0.000000000002 -1472.92038550 19 1.466803989583e+03 -7.572737623279e+03 2.575259356902e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=720368098. IVT= 248148 IEndB= 248148 NGot= 4160749568 MDV= 3450779771 LenX= 3450779771 LenY= 3450704254 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160748880 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=720132144. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.64D-14 1.00D-09 XBig12= 4.07D+02 7.11D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.64D-14 1.00D-09 XBig12= 1.03D+02 1.73D+00. 123 vectors produced by pass 2 Test12= 1.64D-14 1.00D-09 XBig12= 4.87D-01 1.13D-01. 123 vectors produced by pass 3 Test12= 1.64D-14 1.00D-09 XBig12= 3.38D-04 1.82D-03. 92 vectors produced by pass 4 Test12= 1.64D-14 1.00D-09 XBig12= 6.62D-08 1.75D-05. 11 vectors produced by pass 5 Test12= 1.64D-14 1.00D-09 XBig12= 5.94D-12 1.98D-07. 3 vectors produced by pass 6 Test12= 1.64D-14 1.00D-09 XBig12= 1.38D-15 2.69D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 598 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 254.872 -17.541 242.522 6.611 -7.028 143.283 431.060 -49.765 422.611 22.010 -19.037 291.671 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3424S Sat Jun 3 23:46:00 2017 -100.70055 -18.81811 -18.78479 -18.77455 -18.75818 -14.01691 -10.03757 -9.99021 -9.96987 -9.96943 -9.96792 -9.96563 -9.95933 -9.95141 -9.94229 -9.93598 -9.93307 -9.92512 -9.92493 -9.91948 -9.91620 -9.89692 -9.89449 -9.17957 -7.00535 -6.99157 -6.99126 -1.02038 -0.95736 -0.94391 -0.92468 -0.88464 -0.80986 -0.76405 -0.74993 -0.74493 -0.73193 -0.69481 -0.67499 -0.65936 -0.63725 -0.63322 -0.59333 -0.57151 -0.56625 -0.56076 -0.54452 -0.51229 -0.49366 -0.47857 -0.46702 -0.45194 -0.44459 -0.44164 -0.43167 -0.42588 -0.41997 -0.41234 -0.40973 -0.39874 -0.39793 -0.39127 -0.38380 -0.37304 -0.36682 -0.36247 -0.35901 -0.35523 -0.35016 -0.34668 -0.33983 -0.33705 -0.32728 -0.32470 -0.31511 -0.30437 -0.28842 -0.27822 -0.27561 -0.26729 -0.26663 -0.25780 -0.25296 -0.24369 -0.23144 -0.22693 -0.21602 -0.20732 -0.08458 -0.07508 -0.06827 -0.05268 -0.04507 -0.01251 0.02993 0.05771 0.06534 0.07549 0.07966 0.08285 0.08639 0.09398 0.10322 0.10981 0.11345 0.11994 0.12198 0.12444 0.13069 0.13700 0.13940 0.14645 0.15030 0.15646 0.16174 0.16499 0.17133 0.17603 0.17883 0.18372 0.19222 0.19885 0.20361 0.20778 0.21349 0.22259 0.22569 0.23017 0.24003 0.24125 0.24940 0.25092 0.25951 0.26002 0.27929 0.28281 0.28954 0.29613 0.30042 0.30511 0.31265 0.31555 0.31941 0.32937 0.33352 0.33954 0.34346 0.34652 0.34878 0.35580 0.36419 0.37525 0.37664 0.37734 0.38285 0.38510 0.38871 0.39633 0.40185 0.40387 0.41401 0.41477 0.42597 0.42750 0.43698 0.43889 0.45337 0.46078 0.47312 0.47916 0.48424 0.49807 0.50892 0.51721 0.52522 0.52911 0.54457 0.55499 0.57045 0.58045 0.58783 0.60384 0.61231 0.62121 0.63277 0.63944 0.65273 0.65694 0.66887 0.68225 0.69782 0.71244 0.71603 0.72963 0.74498 0.74900 0.76177 0.79121 0.80149 0.82895 0.83133 0.84615 0.85867 0.87223 0.88822 0.89083 0.89460 0.91648 0.93410 0.93679 0.94127 0.95181 0.95927 0.97536 0.98611 0.99096 1.01443 1.03468 1.04835 1.06882 1.07748 1.08885 1.11150 1.11262 1.11809 1.12572 1.12957 1.14789 1.15680 1.16691 1.17868 1.18585 1.22730 1.24884 1.27903 1.31527 1.31978 1.33533 1.37117 1.39805 1.40921 1.46026 1.53294 1.66592 1.71059 1.77208 1.81158 5.87799 5.90910 5.91289 8.80854 22.27901 22.32311 22.41216 22.46078 22.49526 22.51051 22.57142 22.57848 22.58584 22.60711 22.62654 22.63811 22.64305 22.65149 22.67880 22.72455 22.77678 31.53513 41.49185 41.50800 41.55894 41.57647 217.71045 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Cl O O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.056406 -0.297328 -0.251839 -0.220575 -0.438927 -0.051916 0.187110 -0.707983 -0.706112 0.236867 0.327870 -0.427022 0.213360 -0.317436 -0.368242 -0.340007 0.175157 -0.202425 -0.192276 -0.164258 -0.308106 -0.140300 -0.457493 0.236422 0.249464 0.224074 0.211081 0.231775 0.261008 0.225789 0.261260 0.304564 0.255061 0.242768 0.244006 0.263558 0.256449 0.248060 0.202815 0.221344 0.368785 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 Cl O O O O N C C C C C C C C C C C C C C C C C -0.056406 -0.297328 -0.251839 -0.220575 -0.070141 -0.051916 0.187110 0.001977 -0.002249 0.236867 0.327870 0.060028 0.213360 -0.012872 -0.113181 -0.097239 0.175157 0.061134 0.064173 0.079748 -0.060045 -0.140300 -0.033333 0.00000 -1.76949502e+00 8.30182804e-01 -2.08468395e-01 2.54872253e+02 -1.75407567e+01 2.42522015e+02 6.61066178e+00 -7.02800077e+00 1.43283163e+02 -6.6210 -5.0037 -1.5973 -0.0013 -0.0006 0.0006 9.1529 29.8116 32.0820 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.7620 29.7621 32.0615 35.5271 46.8562 59.4527 67.7629 97.8857 119.8281 133.9199 150.1877 159.8546 195.2674 197.8372 225.2116 245.4706 248.0632 260.5526 276.0620 301.2412 306.2730 328.9521 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