Gaussian 09 GINC-KIMIK2032 CBGUSER 000197054 EM64L-G09RevD.01 30-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 240.21399999999988 0 1 AuxInfo=1/0/N:16,13,14,20,19,18,17,9,15,5,11,8,6,7,12,10,1,3,2,4/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:38C3C3C3C3CC3C3C3C3C3C3C3CCC3CC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s1;s2;s4s6;s2;s5s8;s4;s3;s10;s6;s7;s11s12;s8;s10;s12;s17;s18s19;s5;s5;s9;s11;s13;s13;s13;s14;s14;s14;s15;s16;s16;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30475.inp" -scrdir="/scratch/" chk=000197054.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000197054 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 2 2 3 3 4 4 5 5 5 6 6 7 8 8 9 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 16 17 17 18 18 19 19 20 2 3 5 6 8 4 11 7 10 9 21 22 7 13 14 9 16 23 12 17 15 24 15 18 25 26 27 28 29 30 31 32 33 34 19 35 20 36 20 37 38 1.408 1.4049 1.5104 1.4098 1.4839 1.423 1.4479 1.43 1.4667 1.5119 1.1061 1.1061 1.4058 1.496 1.4986 1.3562 1.4812 1.0722 1.419 1.4198 1.3536 1.0892 1.4478 1.419 1.1008 1.1015 1.0993 1.1013 1.1019 1.1008 1.0886 1.0984 1.1018 1.1004 1.3833 1.0928 1.3816 1.0889 1.4109 1.0884 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 2 2 3 1 1 6 1 1 4 3 3 7 1 1 1 9 9 21 2 2 7 4 4 6 2 2 9 5 5 8 4 4 12 3 3 15 10 10 15 6 6 6 25 25 26 7 7 7 28 28 29 11 11 12 8 8 8 32 32 33 10 10 19 12 12 20 17 17 20 18 18 19 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 3 5 5 6 8 8 4 11 11 7 10 10 9 21 22 21 22 22 7 13 13 6 14 14 9 16 16 8 23 23 12 17 17 15 24 24 15 18 18 25 26 27 26 27 27 28 29 30 29 30 30 12 31 31 32 33 34 33 34 34 19 35 35 20 36 36 20 37 37 19 38 38 121.6495 109.6466 128.7004 119.9015 107.6111 132.4422 118.6659 120.5902 120.7004 118.6378 116.913 124.4446 102.5077 111.9498 111.9463 111.6873 111.6499 107.1766 118.9067 119.4009 121.6916 121.1184 120.0862 118.6879 109.2177 124.9231 125.8527 110.9888 120.9681 128.0428 119.4331 123.3728 117.0979 120.8904 117.7562 121.3278 120.052 120.4205 119.4345 111.5432 112.8421 110.4744 106.7721 107.718 107.2322 111.6204 112.463 111.0964 106.9556 108.0395 106.3821 120.1985 121.6682 118.0902 112.2246 111.3883 110.9555 107.3766 107.2747 107.3778 121.6584 119.5668 118.7367 120.558 119.051 120.3859 120.346 120.2896 119.3618 119.448 120.8296 119.7098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D98 D99 D100 D101 D102 3 3 5 5 2 2 5 5 2 2 2 3 3 3 1 1 8 8 1 1 6 6 1 1 11 11 1 1 4 4 3 3 10 10 3 3 7 7 1 1 21 21 22 22 2 2 13 13 2 2 2 7 7 7 4 4 4 6 6 6 2 2 16 16 2 2 2 9 9 9 4 4 17 17 4 4 12 12 3 3 24 24 10 10 18 18 10 10 15 15 10 10 35 35 12 12 36 36 17 17 37 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 2 2 2 2 3 3 3 3 5 5 5 5 5 5 6 6 6 6 8 8 8 8 4 4 4 4 11 11 11 11 7 7 7 7 10 10 10 10 9 9 9 9 9 9 7 7 7 7 13 13 13 13 13 13 14 14 14 14 14 14 9 9 9 9 16 16 16 16 16 16 12 12 12 12 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 6 8 6 8 4 11 4 11 9 21 22 9 21 22 7 13 7 13 9 16 9 16 7 10 7 10 15 24 15 24 6 14 6 14 12 17 12 17 8 23 8 23 8 23 4 14 4 14 25 26 27 25 26 27 28 29 30 28 29 30 5 23 5 23 32 33 34 32 33 34 15 18 15 18 19 35 19 35 12 31 12 31 11 31 11 31 20 36 20 36 20 37 20 37 19 38 19 38 18 38 18 38 -4.5124 177.6366 176.1183 -1.7328 -3.1867 174.4324 176.0523 -6.3286 1.5288 121.3642 -118.2606 -177.7833 -57.9479 62.4273 4.0872 -175.5994 -178.6887 1.6246 1.2519 -177.8622 -176.2235 4.6624 10.9895 -169.7555 -166.627 12.6281 -179.559 -1.3775 -1.9886 176.1929 -11.5776 164.6022 169.2279 -14.5923 -15.4523 160.873 163.7549 -19.9198 -0.7506 179.047 -120.7685 59.0291 119.245 -60.9574 3.9707 -172.2613 -176.3501 7.4179 41.9083 162.1025 -77.8706 -137.7693 -17.5752 102.4517 79.4018 -160.3778 -41.2583 -104.3261 15.8942 135.0137 -0.2552 179.9651 178.8485 -0.9311 -174.2097 -53.778 65.7913 6.8225 127.2542 -113.1765 7.9459 -175.5814 -168.6072 7.8655 177.0591 -5.215 -6.5359 171.19 -6.163 176.2702 175.7209 -1.8459 3.0812 -179.2662 -173.4263 4.2262 -3.9186 176.8962 172.5758 -6.6094 1.1253 -179.4623 -176.6189 2.7935 -1.7194 179.5742 177.4548 -1.2515 3.1328 -178.1462 -176.285 2.436 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 225 228 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= 12246 NPrTT= 62602 LenC2= 11076 LenP2D= 36231. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.01D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 225 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00128 0.00318 0.00566 0.00798 0.01257 0.01366 0.01445 0.01501 0.01555 0.01602 0.01626 0.01692 0.01735 0.01762 0.01817 0.01967 0.01999 0.02025 0.02037 0.02077 0.02109 0.02126 0.02162 0.02215 0.02258 0.02275 0.02879 0.05131 0.06974 0.07000 0.07097 0.07195 0.07323 0.07337 0.07395 0.08475 0.09285 0.14830 0.15400 0.15834 0.15938 0.15984 0.15988 0.15996 0.15997 0.16000 0.16004 0.16019 0.16034 0.16116 0.16290 0.16352 0.16677 0.21901 0.22417 0.22617 0.22791 0.24055 0.24204 0.24586 0.24676 0.24757 0.24856 0.24951 0.27165 0.29301 0.30541 0.31314 0.32163 0.32606 0.32951 0.33005 0.33052 0.33307 0.33432 0.33493 0.33578 0.33634 0.33695 0.33854 0.34372 0.34516 0.34618 0.34854 0.34897 0.34928 0.34973 0.34996 0.35053 0.36075 0.36571 0.36888 0.38106 0.39230 0.39873 0.40360 0.40997 0.42115 0.42378 0.43578 0.44314 0.46970 0.47811 0.48795 0.51626 0.52179 0.59596 0.76451 RFO step: Lambda=-7.85306426D-08. 1 2 0.00110159 0.00000055 0.00000055 0.00000036 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 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 D98 D99 D100 D101 D102 2.67598 2.67529 2.86812 2.70704 2.82958 2.74030 2.73434 2.73818 2.79072 2.86048 2.09624 2.09697 2.69545 2.87900 2.88552 2.59706 2.85719 2.06651 2.73838 2.70902 2.60248 2.06992 2.73054 2.69917 2.09596 2.08527 2.07412 2.09525 2.08425 2.08073 2.07188 2.08628 2.08969 2.09158 2.65243 2.05890 2.64491 2.07269 2.68585 2.07083 2.06991 2.13199 1.91560 2.23553 2.08445 1.88318 2.31379 2.08071 2.09658 2.10535 2.05910 2.04451 2.17956 1.78884 1.96213 1.95804 1.95380 1.94946 1.85440 2.08211 2.11764 2.08313 2.11369 2.12748 2.03804 1.88986 2.23775 2.15558 1.94714 2.15426 2.18178 2.08294 2.16831 2.02949 2.11577 2.06750 2.09962 2.09617 2.10237 2.08293 1.95002 1.94747 1.94849 1.86704 1.87233 1.87399 1.97990 1.92203 1.94446 1.86012 1.88170 1.87048 2.10137 2.11146 2.06897 1.92232 1.95655 1.95420 1.87914 1.87406 1.87389 2.13289 2.09239 2.05655 2.11697 2.06645 2.09937 2.10483 2.08513 2.09314 2.07418 2.10653 2.10188 -0.08494 3.11273 3.06880 -0.01671 -0.01229 3.09420 3.11478 -0.06192 0.01562 2.11638 -2.07795 -3.11290 -1.01215 1.07671 0.04701 -3.06773 3.11611 0.00138 0.01094 -3.13194 -3.06431 0.07599 0.14226 -3.00506 -2.96405 0.17182 -3.12403 -0.00874 -0.01804 3.09725 -0.18097 2.86193 2.96684 -0.27345 -0.21062 2.85296 2.92481 -0.29480 -0.00884 3.13532 -2.11536 1.02880 2.09069 -1.04833 0.08695 -2.96080 -3.08097 0.15447 1.69352 -2.50036 -0.40323 -1.42120 0.66810 2.76523 1.69992 -2.50032 -0.42729 -1.53631 0.54663 2.61966 -0.00073 3.13825 -3.14110 -0.00213 -3.10635 -1.01446 1.09289 0.03377 2.12566 -2.05018 0.10162 -3.10322 -2.96805 0.11030 3.12987 -0.06883 -0.08757 2.99692 -0.10030 3.09864 3.06808 -0.01617 0.05709 -3.14046 -3.02195 0.06368 -0.05359 3.11792 3.02523 -0.08645 0.00570 3.13259 -3.07991 0.04699 -0.03192 -3.13655 3.07920 -0.02543 0.05626 -3.12220 -3.07056 0.03416 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00004 -0.00005 -0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00000 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00004 0.00000 0.00003 -0.00003 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00002 0.00002 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00001 -0.00001 0.00004 -0.00004 -0.00001 0.00002 0.00000 0.00000 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 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 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0.00006 0.00007 0.00008 -0.00007 -0.00009 -0.00010 -0.00012 0.00004 0.00001 0.00010 0.00006 0.00002 0.00005 0.00001 0.00004 -0.00003 -0.00005 -0.00002 -0.00004 0.00006 0.00008 0.00007 0.00010 -0.00001 0.00001 0.00001 0.00003 0.00000 -0.00002 -0.00002 -0.00004 0.00000 0.00001 0.00002 0.00002 0.00000 -0.00002 -0.00003 -0.00009 -0.00012 -0.00002 -0.00005 0.00004 -0.00004 -0.00002 -0.00004 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00004 0.00000 0.00000 0.00001 -0.00002 0.00003 0.00000 0.00006 0.00003 -0.00007 -0.00001 0.00001 -0.00003 0.00002 -0.00001 0.00004 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00001 -0.00001 -0.00002 0.00002 -0.00006 0.00010 -0.00003 0.00005 0.00002 -0.00007 -0.00002 0.00010 -0.00005 -0.00009 0.00007 -0.00001 -0.00001 0.00003 -0.00003 -0.00002 -0.00006 0.00008 0.00001 0.00005 -0.00006 0.00001 0.00006 -0.00007 -0.00001 -0.00007 0.00007 -0.00002 0.00003 -0.00001 -0.00001 -0.00005 0.00006 -0.00019 0.00005 0.00010 0.00000 0.00001 0.00004 -0.00017 -0.00001 0.00017 0.00002 0.00008 -0.00008 -0.00001 -0.00002 0.00003 -0.00005 0.00025 -0.00029 -0.00001 0.00005 0.00005 -0.00004 -0.00001 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00040 -0.00030 -0.00007 0.00003 -0.00007 0.00006 -0.00046 -0.00034 0.00064 0.00058 0.00060 0.00100 0.00093 0.00095 0.00050 0.00116 0.00036 0.00102 -0.00078 0.00036 -0.00066 0.00048 0.00043 0.00056 0.00030 0.00043 -0.00038 -0.00036 -0.00025 -0.00023 -0.00033 -0.00047 -0.00047 -0.00060 -0.00030 -0.00053 -0.00016 -0.00039 -0.00117 -0.00035 -0.00123 -0.00041 -0.00121 -0.00039 -0.00014 0.00000 -0.00078 -0.00065 0.00057 0.00047 0.00062 0.00123 0.00113 0.00128 0.00106 0.00096 0.00095 0.00093 0.00083 0.00082 0.00123 0.00040 0.00015 -0.00068 -0.00155 -0.00143 -0.00140 -0.00025 -0.00013 -0.00009 -0.00001 -0.00005 0.00020 0.00017 0.00008 0.00000 -0.00015 -0.00022 -0.00007 0.00002 -0.00009 0.00000 0.00020 0.00011 0.00024 0.00015 -0.00008 -0.00004 -0.00011 -0.00008 0.00003 0.00001 0.00010 0.00009 -0.00004 0.00005 -0.00008 0.00001 0.00007 -0.00002 0.00008 -0.00001 2.67597 2.67531 2.86814 2.70707 2.82959 2.74028 2.73431 2.73808 2.79060 2.86046 2.09619 2.09701 2.69541 2.87898 2.88548 2.59708 2.85718 2.06651 2.73837 2.70902 2.60253 2.06992 2.73054 2.69918 2.09594 2.08530 2.07413 2.09531 2.08428 2.08067 2.07187 2.08629 2.08966 2.09160 2.65242 2.05894 2.64491 2.07269 2.68587 2.07083 2.06991 2.13197 1.91562 2.23552 2.08444 1.88316 2.31381 2.08065 2.09668 2.10532 2.05915 2.04453 2.17949 1.78882 1.96223 1.95799 1.95371 1.94954 1.85440 2.08209 2.11768 2.08309 2.11367 2.12742 2.03812 1.88987 2.23779 2.15552 1.94715 2.15432 2.18171 2.08293 2.16824 2.02955 2.11576 2.06752 2.09961 2.09616 2.10232 2.08299 1.94983 1.94751 1.94859 1.86704 1.87233 1.87403 1.97973 1.92201 1.94463 1.86013 1.88178 1.87039 2.10136 2.11144 2.06899 1.92227 1.95680 1.95391 1.87913 1.87412 1.87394 2.13285 2.09238 2.05660 2.11698 2.06645 2.09937 2.10482 2.08512 2.09314 2.07419 2.10651 2.10188 -0.08534 3.11243 3.06873 -0.01668 -0.01236 3.09426 3.11431 -0.06225 0.01627 2.11695 -2.07736 -3.11190 -1.01122 1.07766 0.04750 -3.06657 3.11648 0.00240 0.01016 -3.13158 -3.06498 0.07647 0.14269 -3.00450 -2.96375 0.17225 -3.12440 -0.00910 -0.01829 3.09701 -0.18130 2.86146 2.96637 -0.27406 -0.21092 2.85243 2.92465 -0.29519 -0.01001 3.13496 -2.11658 1.02839 2.08948 -1.04873 0.08681 -2.96080 -3.08175 0.15382 1.69409 -2.49989 -0.40261 -1.41997 0.66924 2.76652 1.70098 -2.49936 -0.42634 -1.53539 0.54746 2.62048 0.00051 3.13865 -3.14095 -0.00280 -3.10790 -1.01590 1.09149 0.03353 2.12553 -2.05027 0.10161 -3.10326 -2.96784 0.11047 3.12995 -0.06883 -0.08771 2.99670 -0.10037 3.09866 3.06800 -0.01616 0.05730 -3.14035 -3.02171 0.06382 -0.05367 3.11788 3.02512 -0.08652 0.00573 3.13261 -3.07980 0.04708 -0.03197 -3.13650 3.07912 -0.02542 0.05633 -3.12222 -3.07048 0.03416 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000012 0.006160 0.001102 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.124402e-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 1 1 1 2 2 3 3 4 4 5 5 5 6 6 7 8 8 9 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 16 17 17 18 18 19 19 20 2 3 5 6 8 4 11 7 10 9 21 22 7 13 14 9 16 23 12 17 15 24 15 18 25 26 27 28 29 30 31 32 33 34 19 35 20 36 20 37 38 1.4161 1.4157 1.5177 1.4325 1.4974 1.4501 1.447 1.449 1.4768 1.5137 1.1093 1.1097 1.4264 1.5235 1.527 1.3743 1.512 1.0935 1.4491 1.4336 1.3772 1.0954 1.4449 1.4283 1.1091 1.1035 1.0976 1.1088 1.1029 1.1011 1.0964 1.104 1.1058 1.1068 1.4036 1.0895 1.3996 1.0968 1.4213 1.0958 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 2 2 3 1 1 6 1 1 4 3 3 7 1 1 1 9 9 21 2 2 7 4 4 6 2 2 9 5 5 8 4 4 12 3 3 15 10 10 15 6 6 6 25 25 26 7 7 7 28 28 29 11 11 12 8 8 8 32 32 33 10 10 19 12 12 20 17 17 20 18 18 19 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 3 5 5 6 8 8 4 11 11 7 10 10 9 21 22 21 22 22 7 13 13 6 14 14 9 16 16 8 23 23 12 17 17 15 24 24 15 18 18 25 26 27 26 27 27 28 29 30 29 30 30 12 31 31 32 33 34 33 34 34 19 35 35 20 36 36 20 37 37 19 38 38 122.1538 109.7557 128.0862 119.43 107.8983 132.5702 119.216 120.1251 120.6279 117.9778 117.1417 124.8797 102.493 112.4219 112.1877 111.9443 111.696 106.2495 119.2958 121.3321 119.3544 121.1057 121.8958 116.7712 108.2809 128.2134 123.5056 111.5632 123.4298 125.0068 119.3437 124.2351 116.2811 121.2249 118.4588 120.2991 120.1017 120.4572 119.343 111.7278 111.5818 111.6405 106.9733 107.2764 107.3719 113.4399 110.124 111.4094 106.577 107.8137 107.1704 120.3998 120.9779 118.543 110.1407 112.1021 111.9676 107.6668 107.3759 107.3659 122.2057 119.8852 117.8316 121.2936 118.3989 120.2852 120.5977 119.4691 119.9278 118.8417 120.6951 120.429 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 3 3 5 5 2 2 5 5 2 2 2 3 3 3 1 1 8 8 1 1 6 6 1 1 11 11 1 1 4 4 3 3 10 10 3 3 7 7 1 1 21 21 22 22 2 2 13 13 2 2 2 7 7 7 4 4 4 6 6 6 2 2 16 16 2 2 2 9 9 9 4 4 17 17 4 4 12 12 3 3 24 24 10 10 18 18 10 10 15 15 10 10 35 35 12 12 36 36 17 17 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 2 2 2 2 3 3 3 3 5 5 5 5 5 5 6 6 6 6 8 8 8 8 4 4 4 4 11 11 11 11 7 7 7 7 10 10 10 10 9 9 9 9 9 9 7 7 7 7 13 13 13 13 13 13 14 14 14 14 14 14 9 9 9 9 16 16 16 16 16 16 12 12 12 12 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 6 8 6 8 4 11 4 11 9 21 22 9 21 22 7 13 7 13 9 16 9 16 7 10 7 10 15 24 15 24 6 14 6 14 12 17 12 17 8 23 8 23 8 23 4 14 4 14 25 26 27 25 26 27 28 29 30 28 29 30 5 23 5 23 32 33 34 32 33 34 15 18 15 18 19 35 19 35 12 31 12 31 11 31 11 31 20 36 20 36 20 37 20 37 19 38 19 38 18 38 18 -4.8669 178.3462 175.8293 -0.9575 -0.7039 177.2849 178.4635 -3.5477 0.8952 121.2594 -119.058 -178.3558 -57.9917 61.691 2.6934 -175.7678 178.54 0.0789 0.627 -179.4471 -175.5722 4.3537 8.1511 -172.1771 -169.8273 9.8445 -178.9935 -0.5009 -1.0335 177.4592 -10.3686 163.9763 169.9874 -15.6677 -12.0677 163.4624 167.579 -16.8908 -0.5067 179.6404 -121.2011 58.9461 119.7878 -60.065 4.9817 -169.6415 -176.5263 8.8505 97.0318 -143.2602 -23.1035 -81.4285 38.2795 158.4362 97.3982 -143.2578 -24.4822 -88.0243 31.3196 150.0953 -0.0416 179.8084 -179.9718 -0.1218 -177.9805 -58.1244 62.6177 1.9351 121.7912 -117.4667 5.8227 -177.8012 -170.0565 6.3196 179.3281 -3.9437 -5.0173 171.711 -5.7465 177.5388 175.7883 -0.9264 3.2712 -179.9351 -173.1453 3.6484 -3.0704 178.6435 173.333 -4.953 0.3267 179.4845 -176.4656 2.6921 -1.8291 -179.711 176.4249 -1.457 3.2237 -178.8887 -175.9303 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 240.21399999999988 AuxInfo=1/0/N:16,13,14,20,19,18,17,9,15,5,11,8,6,7,12,10,1,3,2,4/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:38C3C3C3C3CC3C3C3C3C3C3C3CCC3CC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s1;s2;s4s6;s2;s5s8;s4;s3;s10;s6;s7;s11s12;s8;s10;s12;s17;s18s19;s5;s5;s9;s11;s13;s13;s13;s14;s14;s14;s15;s16;s16;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.407965 0.000000 1.404921 2.456023 0.000000 2.432412 2.827570 1.422966 0.000000 1.510442 2.386175 2.628470 3.882982 0.000000 2.439006 1.409755 2.849645 2.469622 3.720606 0.000000 2.792551 2.424767 2.453641 1.430035 4.287385 1.405761 0.000000 2.334196 1.483874 3.679701 4.284267 2.365158 2.648152 3.867837 0.000000 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AuxInfo=1/0/N:16,13,14,20,19,18,17,9,15,5,11,8,6,7,12,10,1,3,2,4/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:38C3C3C3C3CC3C3C3C3C3C3C3CCC3CC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s1;s2;s4s6;s2;s5s8;s4;s3;s10;s6;s7;s11s12;s8;s10;s12;s17;s18s19;s5;s5;s9;s11;s13;s13;s13;s14;s14;s14;s15;s16;s16;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.416066 0.000000 1.415704 2.478562 0.000000 2.472063 2.877941 1.450105 0.000000 1.517746 2.400358 2.637912 3.926004 0.000000 2.459834 1.432505 2.875666 2.503907 3.752911 0.000000 2.826874 2.467030 2.484712 1.448981 4.330131 1.426369 0.000000 2.355969 1.497351 3.714331 4.349756 2.389380 2.682581 3.922619 0.000000 2.364065 2.328468 3.756044 4.778931 1.513702 3.735852 4.741946 1.374307 0.000000 3.793978 4.346626 2.497511 1.476785 5.129834 3.880267 2.593797 5.807823 6.147528 0.000000 2.480744 3.792778 1.446953 2.516825 3.079588 4.319525 3.813664 4.819651 4.500496 2.870207 0.000000 4.276346 5.183467 2.861181 2.525500 5.334927 5.027225 3.877444 6.539965 6.594124 1.449091 2.449164 0.000000 3.865899 2.577370 4.398660 3.889481 4.966583 1.523501 2.546784 3.243756 4.552648 5.132395 5.841296 6.397195 0.000000 4.336614 3.833385 3.890061 2.601770 5.829899 2.515586 1.526950 5.187353 6.147659 3.120212 5.083253 4.521867 2.868729 0.000000 3.743649 4.937841 2.460958 2.900578 4.456724 5.181541 4.336844 6.099492 5.867330 2.507590 1.377174 1.444942 6.670648 5.324552 0.000000 3.827934 2.707210 5.127602 5.548003 3.842848 3.405378 4.812957 1.511960 2.543388 7.013194 6.306545 7.887905 3.265684 5.815647 7.556167 0.000000 5.011096 5.303437 3.830659 2.572553 6.419859 4.521929 3.131365 6.789625 7.307082 1.433553 4.285082 2.448374 5.486656 3.004474 3.777300 7.835226 0.000000 5.701644 6.587622 4.287551 3.838256 6.721373 6.330262 5.078904 7.960125 8.009955 2.497670 3.738133 1.428340 7.623679 5.441803 2.480072 9.291864 2.811794 0.000000 6.249516 6.662787 4.967376 3.856909 7.585720 5.923503 4.526700 8.144175 8.581116 2.483939 5.111351 2.827537 6.867567 4.270163 4.265865 9.226107 1.403603 2.428630 0.000000 6.554812 7.229887 5.166003 4.367118 7.730772 6.716914 5.352324 8.675124 8.905866 2.891104 4.904447 2.464936 7.836856 5.352245 3.769423 9.896614 2.453781 1.399626 1.421292 0.000000 2.195085 3.178033 3.000190 4.341880 1.109283 4.475634 4.932623 3.158472 2.185588 5.374592 3.122387 5.416493 5.724057 6.459305 4.435495 4.538207 6.658250 6.728750 7.734438 7.783621 0.000000 2.192479 3.161721 3.017945 4.363768 1.109669 4.424751 4.882240 3.147409 2.182790 5.461969 3.120365 5.474202 5.644505 6.323533 4.438339 4.527424 6.830140 6.815888 7.922792 7.927515 1.775037 0.000000 3.421805 3.387951 4.783486 5.861947 2.304562 4.764913 5.825296 2.192917 1.093548 7.210969 5.383843 7.586235 5.432073 7.210272 6.760930 2.859670 8.387880 8.989409 9.648792 9.932536 2.706884 2.709140 0.000000 2.692192 4.105644 2.191802 3.495261 2.698308 4.923376 4.668077 4.833252 4.209221 3.964789 1.095356 3.446651 6.423062 6.023648 2.149076 6.344904 5.376107 4.621981 6.172543 5.870727 2.570151 2.526053 4.932629 0.000000 4.394217 3.169306 4.900279 4.373631 5.446839 2.191422 3.026508 3.734796 5.006945 5.573283 6.296927 6.811712 1.109136 3.066209 7.091638 3.643681 5.918702 8.012438 7.263066 8.216706 6.331666 5.952703 5.837873 6.868682 0.000000 4.604396 3.422608 4.915891 4.141573 5.813420 2.185283 2.739579 4.197669 5.490162 5.173402 6.348100 6.545312 1.103477 2.608926 7.024433 4.177703 5.241068 7.653268 6.565549 7.676249 6.467502 6.548885 6.384501 7.041881 1.778321 0.000000 4.122010 2.717983 4.925207 4.657459 4.958039 2.181527 3.442287 2.868661 4.239777 5.975901 6.349467 7.179245 1.097579 3.932334 7.313749 2.469202 6.403102 8.455734 7.793623 8.734978 5.671316 5.714349 4.973417 6.794553 1.777057 1.773577 0.000000 4.983634 4.409823 4.543070 3.216068 6.471893 3.062979 2.215365 5.709904 6.729674 3.538197 5.727655 4.982865 3.169077 1.108758 5.905932 6.222194 3.064455 5.774469 4.236660 5.486450 6.990282 7.088662 7.779218 6.690820 3.559505 2.532662 4.127936 0.000000 4.740328 4.000886 4.542890 3.430362 6.150276 2.633973 2.169541 5.178070 6.257288 4.115736 5.799916 5.462787 2.489971 1.102937 6.159532 5.581114 4.062296 6.410983 5.274814 6.342076 6.908596 6.595582 7.266888 6.658676 2.326835 2.292013 3.576769 1.773021 0.000000 4.822011 4.577007 4.105717 2.743915 6.316020 3.398190 2.184351 5.990257 6.822877 2.801490 5.072608 4.091492 3.901546 1.101076 5.056292 6.738263 2.513221 4.824799 3.600975 4.636391 6.929402 6.673389 7.899658 6.077749 3.951338 3.692074 4.980071 1.785685 1.773658 0.000000 4.635381 5.911644 3.461705 3.996016 5.108425 6.248047 5.429376 6.975757 6.587330 3.490041 2.157086 2.191773 7.745543 6.385027 1.096391 8.462309 4.634294 2.684515 4.871965 4.079273 4.963186 4.942105 7.391791 2.494171 8.146013 8.118973 8.365703 6.962496 7.213512 6.046713 0.000000 4.489443 3.583141 5.868263 6.460561 4.136818 4.455735 5.840222 2.157400 2.653257 7.926038 6.913485 8.696920 4.361838 6.896018 8.225478 1.104011 8.824078 10.115841 10.202360 10.802786 4.742678 4.722633 2.517107 6.790735 4.670893 5.265875 3.530878 7.319451 6.658315 7.793965 9.059410 0.000000 4.276845 3.050852 5.477005 5.729921 4.473239 3.423299 4.821257 2.183352 3.289102 7.189206 6.715794 8.140808 2.966685 5.613001 7.904835 1.105816 7.941062 9.527060 9.339896 10.068674 5.316959 5.005273 3.645395 6.836107 3.019265 3.932987 2.244744 6.088142 5.180111 6.514252 8.840886 1.784004 0.000000 4.280935 3.076074 5.478292 5.735386 4.459688 3.514899 4.901218 2.182448 3.264836 7.147430 6.723359 8.121394 3.150157 5.801989 7.914770 1.106814 7.823935 9.486240 9.211084 9.982218 4.995354 5.297469 3.606008 6.851706 3.744370 3.835002 2.164398 6.012009 5.611243 6.812039 8.861637 1.781493 1.782832 0.000000 5.182828 5.184494 4.214974 2.821777 6.659248 4.182906 2.860535 6.645257 7.346414 2.190571 4.954955 3.444388 4.896199 2.377894 4.671305 7.519828 1.089523 3.898177 2.141287 3.424181 6.961115 7.179624 8.432378 6.029434 5.353206 4.473647 5.821732 2.131406 3.426990 2.093549 5.602794 8.559483 7.570697 7.397597 0.000000 6.281314 7.308709 4.893927 4.699404 7.120885 7.201599 6.019309 8.607391 8.503115 3.479601 4.047199 2.175631 8.555509 6.475387 2.676058 10.001710 3.908123 1.096819 3.429553 2.170327 7.040307 7.099500 9.421950 4.742451 8.932545 8.652562 9.352782 6.852136 7.416989 5.852225 2.411890 10.760164 10.276421 10.253908 4.993790 0.000000 7.160977 7.439777 5.939773 4.734923 8.540722 6.565335 5.183128 8.920269 9.455977 3.467331 6.176972 3.922424 7.334614 4.659154 5.358392 9.903725 2.164331 3.422618 1.095837 2.185185 8.698983 8.927586 10.532470 7.243491 7.716086 6.884253 8.273260 4.420084 5.606260 3.989412 5.946280 10.916399 9.977033 9.806356 2.451807 4.338334 0.000000 7.628586 8.324530 6.231632 5.462242 8.767918 7.800612 6.425432 9.766743 9.973830 3.986291 5.870852 3.459731 8.889213 6.332258 4.650104 10.990883 3.445608 2.173459 2.190163 1.095348 8.779524 8.931556 10.990108 6.783207 9.251582 8.684531 9.798640 6.408209 7.300259 5.561708 4.770814 11.896003 11.159791 11.065471 4.322790 2.512020 2.522989 0.000000 0.7324673 0.2321140 0.1789289 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= 230 230 230 230 230 MxSgAt= 38 MxSgA2= 38. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 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= 12246 NPrTT= 62602 LenC2= 11033 LenP2D= 35975. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.17D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 230 230 230 230 230 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -771.536768612747 -771.669149054694 -0.132380441947 -771.858659630875 -0.189510576181 -771.853460428183 0.005199202692 -771.864497868042 -0.011037439859 -771.865023550904 -0.000525682863 -771.865040692915 -0.000017142011 -771.865045831061 -0.000005138146 -771.865116848646 -0.000071017585 -771.865117095935 -0.000000247289 -771.865117179520 -0.000000083584 -771.865117386502 -0.000000206982 -771.865117400508 -0.000000014006 -771.865117400947 -0.000000000439 -771.865117400992 -0.000000000045 -771.865117400987 0.000000000005 -771.865117401 16 7.686924635231e+02 -4.664486685650e+03 1.687446324209e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 939524096 MDV= 548272990 LenX= 548272990 LenY= 548216853 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.99286987e-01 1.25290073e-01 -2.96786141e-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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003106714 -0.002732784 0.001366598 -0.002637498 -0.016092841 -0.003657819 -0.001718682 -0.013066969 0.000453176 0.008773656 0.000476374 -0.001219966 0.001022867 -0.000149032 0.000179230 -0.001841042 0.003584628 0.002700317 0.002380026 0.003517329 -0.001579274 0.003989694 0.008379379 0.001664061 0.012273924 -0.011820486 0.001414226 -0.010310874 0.008952933 0.000883641 -0.020575261 0.001602181 -0.003210955 0.002567916 -0.017203534 0.003259514 -0.005517906 0.012234311 0.006244982 0.003426843 0.013178984 0.003364117 0.019981303 0.003490047 0.002819936 -0.013824690 0.006993206 0.000511090 -0.008958247 0.010076468 -0.001846166 -0.002541572 -0.007715965 0.002156319 0.010421480 0.003793179 -0.003215369 0.011582760 0.005356674 -0.000178119 0.000357079 -0.002327092 -0.000576129 0.000128314 -0.002380278 0.000953169 -0.014644651 -0.004438737 -0.001622939 -0.001304937 -0.004115592 0.000262151 0.001390391 0.002199381 -0.000545492 -0.003768376 -0.000467229 -0.002349942 -0.003018095 0.002712867 -0.003776812 -0.001724778 0.006646845 0.001238522 0.003015798 -0.001674742 -0.000224251 0.004258233 -0.000363579 -0.001304183 0.002484558 -0.004632343 0.000384376 -0.002481026 -0.003140392 -0.000515223 -0.003618292 -0.000000901 -0.000404440 -0.000151125 0.004120206 -0.002516886 0.004734335 -0.003745192 0.000831971 0.001816680 -0.004880748 0.000227195 0.001828125 0.004273988 -0.002040836 0.005309783 -0.000640543 -0.000129789 0.020575261 0.006031544 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -771.879514841660 -771.879595018019 -0.000080176359 -771.879662081472 -0.000067063453 -771.879661959201 0.000000122271 -771.879662478798 -0.000000519597 -771.879662656571 -0.000000177773 -771.879662690937 -0.000000034366 -771.879662692179 -0.000000001242 -771.879662692252 -0.000000000073 -771.879662692293 -0.000000000041 -771.879662692301 -0.000000000008 -771.879662692 11 7.677531729035e+02 -4.628507665053e+03 1.670008081149e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 939524096 MDV= 548272990 LenX= 548272990 LenY= 548216853 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= 27966 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 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 -9.914390 -9.911489 -9.910020 -9.909975 -9.909620 -9.909326 -9.906830 -9.903178 -9.902523 -9.900893 -9.900473 -9.900007 -9.899994 -9.899440 -9.899012 -9.897916 -9.893829 -9.893017 -9.887528 -9.886096 -0.802529 -0.782001 -0.748479 -0.734761 -0.697874 -0.689302 -0.666203 -0.655729 -0.654131 -0.623851 -0.604320 -0.582989 -0.551657 -0.550037 -0.532940 -0.499315 -0.488889 -0.458713 -0.451118 -0.441571 -0.420849 -0.404733 -0.397478 -0.393413 -0.387961 -0.380096 -0.378240 -0.369860 -0.365868 -0.360459 -0.352421 -0.348751 -0.341564 -0.340014 -0.333588 -0.329327 -0.324772 -0.311479 -0.303961 -0.302314 -0.296775 -0.280169 -0.274714 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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 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 -9.91439 -9.91149 -9.91002 -9.90997 -9.90962 -9.90933 -9.90683 -9.90318 -9.90252 -9.90089 -9.90047 -9.90001 -9.89999 -9.89944 -9.89901 -9.89792 -9.89383 -9.89302 -9.88753 -9.88610 -0.80253 -0.78200 -0.74848 -0.73476 -0.69787 -0.68930 -0.66620 -0.65573 -0.65413 -0.62385 -0.60432 -0.58299 -0.55166 -0.55004 -0.53294 -0.49931 -0.48889 -0.45871 -0.45112 -0.44157 -0.42085 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27.2299 -34.2337 37.0620 -19.2240 -33.7914 4.5387 -1242.0999 -1123.0825 -376.8553 -27.4723 -18.9864 3.8750 0 -771.8796627 4.286E-9 1.988E-5 4.6170148,5.5108002,-10.127815,-0.3125997,-0.2169628,-0.9728473 C01 [X(C20H18)] -0.4529546 0.1243783 0.00753 @ -0.000021997 0.000027779 0.000021382 0.000005103 -0.000024955 -0.000023661 0.000025543 -0.000019183 -0.000004981 0.000011956 0.000008207 0.000011333 -0.000007305 0.000001416 0.000009807 0.000042951 0.000018862 -0.000031787 -0.000005758 0.000002420 -0.000014700 0.000004692 0.000032485 0.000066991 0.000021159 -0.000032570 -0.000096397 -0.000039455 0.000026445 0.000004415 -0.000034736 0.000016626 -0.000001415 -0.000006662 -0.000025016 -0.000001722 -0.000003771 -0.000002026 0.000038563 0.000041224 -0.000046432 0.000029334 0.000028095 0.000008185 0.000000462 -0.000016377 0.000000563 0.000038467 -0.000000986 -0.000009196 -0.000000820 0.000000638 0.000013194 -0.000002598 -0.000000494 -0.000013362 0.000000325 0.000003735 0.000003983 0.000001284 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AuxInfo=1/0/N:16,13,14,20,19,18,17,9,15,5,11,8,6,7,12,10,1,3,2,4/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:38C3C3C3C3CC3C3C3C3C3C3C3CCC3CC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s1;s2;s4s6;s2;s5s8;s4;s3;s10;s6;s7;s11s12;s8;s10;s12;s17;s18s19;s5;s5;s9;s11;s13;s13;s13;s14;s14;s14;s15;s16;s16;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000197054 EM64L-G09RevD.01 30-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C20H18)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.21399999999988 0 1 AuxInfo=1/0/N:16,13,14,20,19,18,17,9,15,5,11,8,6,7,12,10,1,3,2,4/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:38C3C3C3C3CC3C3C3C3C3C3C3CCC3CC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s1;s2;s4s6;s2;s5s8;s4;s3;s10;s6;s7;s11s12;s8;s10;s12;s17;s18s19;s5;s5;s9;s11;s13;s13;s13;s14;s14;s14;s15;s16;s16;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20906.inp" -scrdir="/scratch/" chk=000197054-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000197054 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000093 0.000023 0.011809 0.003445 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.216477e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1418.8667223905 236 552 236 69 69 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 0 240.21399999999988 AuxInfo=1/0/N:16,13,14,20,19,18,17,9,15,5,11,8,6,7,12,10,1,3,2,4/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:38C3C3C3C3CC3C3C3C3C3C3C3CCC3CC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s1;s2;s4s6;s2;s5s8;s4;s3;s10;s6;s7;s11s12;s8;s10;s12;s17;s18s19;s5;s5;s9;s11;s13;s13;s13;s14;s14;s14;s15;s16;s16;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.416066 0.000000 1.415704 2.478562 0.000000 2.472064 2.877942 1.450106 0.000000 1.517745 2.400358 2.637911 3.926004 0.000000 2.459834 1.432505 2.875666 2.503908 3.752911 0.000000 2.826874 2.467030 2.484712 1.448981 4.330131 1.426369 0.000000 2.355969 1.497351 3.714331 4.349756 2.389380 2.682581 3.922618 0.000000 2.364064 2.328467 3.756043 4.778931 1.513701 3.735852 4.741946 1.374307 0.000000 3.793978 4.346626 2.497511 1.476784 5.129833 3.880267 2.593798 5.807823 6.147527 0.000000 2.480744 3.792778 1.446953 2.516825 3.079587 4.319525 3.813664 4.819651 4.500495 2.870208 0.000000 4.276346 5.183466 2.861181 2.525500 5.334926 5.027224 3.877445 6.539965 6.594123 1.449090 2.449165 0.000000 3.865899 2.577370 4.398660 3.889481 4.966583 1.523501 2.546784 3.243756 4.552648 5.132394 5.841296 6.397195 0.000000 4.336615 3.833386 3.890062 2.601771 5.829899 2.515586 1.526951 5.187353 6.147659 3.120213 5.083254 4.521866 2.868729 0.000000 3.743650 4.937842 2.460958 2.900579 4.456724 5.181541 4.336845 6.099493 5.867330 2.507590 1.377175 1.444943 6.670648 5.324553 0.000000 3.827934 2.707210 5.127602 5.548004 3.842848 3.405378 4.812957 1.511960 2.543388 7.013194 6.306544 7.887905 3.265684 5.815647 7.556168 0.000000 5.011096 5.303438 3.830660 2.572553 6.419859 4.521930 3.131366 6.789625 7.307082 1.433553 4.285082 2.448373 5.486657 3.004474 3.777301 7.835227 0.000000 5.701645 6.587622 4.287552 3.838257 6.721373 6.330263 5.078905 7.960125 8.009955 2.497670 3.738134 1.428341 7.623679 5.441804 2.480072 9.291864 2.811794 0.000000 6.249517 6.662788 4.967377 3.856909 7.585720 5.923503 4.526701 8.144176 8.581116 2.483940 5.111352 2.827537 6.867567 4.270163 4.265865 9.226107 1.403603 2.428630 0.000000 6.554812 7.229887 5.166003 4.367118 7.730771 6.716914 5.352324 8.675124 8.905866 2.891104 4.904447 2.464936 7.836856 5.352245 3.769423 9.896614 2.453781 1.399626 1.421292 0.000000 2.195084 3.178033 3.000190 4.341881 1.109282 4.475634 4.932623 3.158472 2.185588 5.374592 3.122387 5.416493 5.724057 6.459306 4.435496 4.538207 6.658250 6.728750 7.734439 7.783621 0.000000 2.192479 3.161721 3.017945 4.363769 1.109670 4.424751 4.882240 3.147409 2.182790 5.461969 3.120365 5.474203 5.644505 6.323534 4.438339 4.527424 6.830141 6.815889 7.922793 7.927515 1.775037 0.000000 3.421805 3.387951 4.783486 5.861948 2.304563 4.764913 5.825297 2.192917 1.093549 7.210970 5.383843 7.586235 5.432074 7.210273 6.760930 2.859670 8.387881 8.989410 9.648793 9.932536 2.706884 2.709140 0.000000 2.692193 4.105644 2.191801 3.495262 2.698307 4.923376 4.668077 4.833252 4.209220 3.964789 1.095355 3.446652 6.423062 6.023649 2.149077 6.344903 5.376108 4.621982 6.172543 5.870728 2.570151 2.526053 4.932629 0.000000 4.394217 3.169305 4.900279 4.373631 5.446838 2.191422 3.026508 3.734795 5.006944 5.573283 6.296927 6.811712 1.109135 3.066210 7.091638 3.643681 5.918702 8.012439 7.263067 8.216706 6.331666 5.952702 5.837873 6.868682 0.000000 4.604396 3.422608 4.915891 4.141573 5.813419 2.185283 2.739578 4.197668 5.490162 5.173402 6.348100 6.545312 1.103476 2.608926 7.024433 4.177702 5.241068 7.653268 6.565550 7.676249 6.467501 6.548884 6.384501 7.041880 1.778321 0.000000 4.122011 2.717983 4.925207 4.657459 4.958039 2.181528 3.442287 2.868660 4.239777 5.975901 6.349468 7.179245 1.097580 3.932335 7.313749 2.469202 6.403102 8.455735 7.793624 8.734979 5.671316 5.714349 4.973418 6.794553 1.777056 1.773577 0.000000 4.983634 4.409823 4.543070 3.216068 6.471892 3.062979 2.215364 5.709903 6.729673 3.538197 5.727655 4.982864 3.169077 1.108758 5.905933 6.222193 3.064455 5.774469 4.236661 5.486450 6.990282 7.088662 7.779218 6.690820 3.559505 2.532662 4.127936 0.000000 4.740329 4.000886 4.542890 3.430362 6.150275 2.633973 2.169541 5.178070 6.257288 4.115736 5.799916 5.462786 2.489972 1.102937 6.159533 5.581114 4.062297 6.410983 5.274814 6.342076 6.908596 6.595582 7.266889 6.658676 2.326835 2.292014 3.576769 1.773021 0.000000 4.822011 4.577007 4.105717 2.743915 6.316019 3.398190 2.184350 5.990256 6.822876 2.801489 5.072608 4.091491 3.901546 1.101075 5.056292 6.738263 2.513221 4.824799 3.600975 4.636390 6.929402 6.673389 7.899658 6.077749 3.951338 3.692075 4.980071 1.785685 1.773658 0.000000 4.635381 5.911645 3.461705 3.996017 5.108425 6.248047 5.429377 6.975757 6.587330 3.490041 2.157086 2.191774 7.745543 6.385028 1.096391 8.462309 4.634294 2.684516 4.871965 4.079273 4.963186 4.942105 7.391792 2.494171 8.146014 8.118973 8.365704 6.962496 7.213513 6.046713 0.000000 4.489443 3.583140 5.868262 6.460561 4.136819 4.455735 5.840221 2.157400 2.653258 7.926038 6.913484 8.696920 4.361838 6.896019 8.225478 1.104011 8.824078 10.115841 10.202361 10.802786 4.742677 4.722633 2.517107 6.790735 4.670892 5.265874 3.530878 7.319451 6.658315 7.793965 9.059411 0.000000 4.276845 3.050852 5.477004 5.729922 4.473239 3.423299 4.821256 2.183351 3.289102 7.189207 6.715794 8.140808 2.966686 5.613002 7.904835 1.105816 7.941063 9.527060 9.339897 10.068674 5.316959 5.005273 3.645395 6.836107 3.019264 3.932986 2.244744 6.088142 5.180111 6.514252 8.840887 1.784004 0.000000 4.280935 3.076073 5.478291 5.735386 4.459688 3.514898 4.901218 2.182448 3.264836 7.147430 6.723359 8.121393 3.150157 5.801989 7.914770 1.106814 7.823935 9.486240 9.211084 9.982217 4.995354 5.297469 3.606008 6.851706 3.744369 3.835001 2.164398 6.012008 5.611242 6.812038 8.861637 1.781493 1.782832 0.000000 5.182829 5.184494 4.214974 2.821777 6.659248 4.182906 2.860535 6.645256 7.346414 2.190571 4.954956 3.444388 4.896199 2.377894 4.671306 7.519828 1.089524 3.898178 2.141287 3.424181 6.961115 7.179624 8.432379 6.029434 5.353206 4.473647 5.821732 2.131406 3.426990 2.093548 5.602794 8.559483 7.570697 7.397597 0.000000 6.281314 7.308709 4.893927 4.699403 7.120885 7.201599 6.019310 8.607391 8.503114 3.479601 4.047199 2.175632 8.555509 6.475387 2.676058 10.001710 3.908122 1.096819 3.429552 2.170327 7.040307 7.099500 9.421951 4.742451 8.932545 8.652562 9.352782 6.852136 7.416989 5.852224 2.411891 10.760164 10.276421 10.253907 4.993790 0.000000 7.160977 7.439778 5.939774 4.734923 8.540721 6.565335 5.183128 8.920270 9.455977 3.467332 6.176972 3.922424 7.334614 4.659155 5.358393 9.903725 2.164331 3.422618 1.095837 2.185185 8.698984 8.927587 10.532471 7.243491 7.716087 6.884253 8.273261 4.420084 5.606260 3.989413 5.946281 10.916399 9.977033 9.806356 2.451808 4.338333 0.000000 7.628586 8.324530 6.231632 5.462241 8.767917 7.800612 6.425432 9.766743 9.973830 3.986291 5.870852 3.459731 8.889213 6.332258 4.650104 10.990883 3.445607 2.173459 2.190163 1.095349 8.779524 8.931556 10.990109 6.783207 9.251582 8.684531 9.798640 6.408209 7.300259 5.561708 4.770814 11.896003 11.159791 11.065470 4.322790 2.512020 2.522988 0.000000 C20H18 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 0 240.21399999999988 AuxInfo=1/0/N:16,13,14,20,19,18,17,9,15,5,11,8,6,7,12,10,1,3,2,4/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:38C3C3C3C3CC3C3C3C3C3C3C3CCC3CC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s1;s2;s4s6;s2;s5s8;s4;s3;s10;s6;s7;s11s12;s8;s10;s12;s17;s18s19;s5;s5;s9;s11;s13;s13;s13;s14;s14;s14;s15;s16;s16;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7324672 0.2321140 0.1789289 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= 12246 NPrTT= 62602 LenC2= 11033 LenP2D= 35975. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.17D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 230 230 230 230 230 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -771.571923582465 -771.694561112512 -0.122637530047 -771.871476444537 -0.176915332025 -771.866334761791 0.005141682745 -771.878915034576 -0.012580272785 -771.879544414584 -0.000629380007 -771.879564765591 -0.000020351008 -771.879572091870 -0.000007326278 -771.879661807903 -0.000089716033 -771.879661817248 -0.000000009345 -771.879662135496 -0.000000318248 -771.879662302278 -0.000000166782 -771.879662321259 -0.000000018981 -771.879662322220 -0.000000000962 -771.879662322230 -0.000000000010 -771.879662322252 -0.000000000022 -771.879662322 16 7.677531890287e+02 -4.628507644391e+03 1.670008070649e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907407. IVT= 188938 IEndB= 188938 NGot= 939524096 MDV= 548272598 LenX= 548272598 LenY= 548216461 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= 27966 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= 939523476 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397729693. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.15D-14 1.00D-09 XBig12= 1.13D+03 2.11D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.15D-14 1.00D-09 XBig12= 1.96D+02 1.92D+00. 114 vectors produced by pass 2 Test12= 1.15D-14 1.00D-09 XBig12= 1.19D+00 7.64D-02. 114 vectors produced by pass 3 Test12= 1.15D-14 1.00D-09 XBig12= 3.17D-04 1.15D-03. 70 vectors produced by pass 4 Test12= 1.15D-14 1.00D-09 XBig12= 4.82D-08 1.39D-05. 10 vectors produced by pass 5 Test12= 1.15D-14 1.00D-09 XBig12= 5.56D-12 1.47D-07. 2 vectors produced by pass 6 Test12= 1.15D-14 1.00D-09 XBig12= 4.52D-15 4.49D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 538 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 236.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 367.436 8.227 240.465 -1.291 -6.085 101.821 720.082 29.015 528.143 -1.972 -23.184 170.968 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3523.300S 2017-10-30T20:50:46.000+01:00 -9.91439 -9.91149 -9.91002 -9.90997 -9.90962 -9.90933 -9.90683 -9.90318 -9.90252 -9.90089 -9.90047 -9.90001 -9.89999 -9.89944 -9.89901 -9.89792 -9.89383 -9.89302 -9.88753 -9.88609 -0.80253 -0.78200 -0.74848 -0.73476 -0.69787 -0.68930 -0.66620 -0.65573 -0.65413 -0.62385 -0.60432 -0.58299 -0.55166 -0.55004 -0.53294 -0.49931 -0.48889 -0.45871 -0.45112 -0.44157 -0.42085 -0.40473 -0.39748 -0.39341 -0.38796 -0.38010 -0.37824 -0.36986 -0.36587 -0.36046 -0.35242 -0.34875 -0.34156 -0.34001 -0.33359 -0.32933 -0.32477 -0.31148 -0.30396 -0.30231 -0.29677 -0.28017 -0.27471 -0.26957 -0.24978 -0.22759 -0.21370 -0.18166 -0.17694 -0.06494 -0.06120 -0.02392 -0.01298 0.01245 0.04749 0.07641 0.08919 0.09570 0.10064 0.10752 0.11435 0.11746 0.12342 0.12542 0.13024 0.13510 0.13912 0.14108 0.14538 0.14922 0.15866 0.15981 0.16713 0.17455 0.17965 0.18910 0.18970 0.19324 0.20558 0.20904 0.21697 0.22647 0.22963 0.23563 0.23856 0.23971 0.24713 0.25936 0.26788 0.27448 0.28476 0.28741 0.29525 0.29598 0.30139 0.30736 0.31122 0.31760 0.32255 0.32411 0.33481 0.33703 0.34448 0.35056 0.35292 0.35900 0.36245 0.36803 0.37433 0.37620 0.37779 0.38406 0.39172 0.39742 0.40188 0.40667 0.41634 0.41839 0.42179 0.43307 0.43515 0.43658 0.44426 0.45343 0.46035 0.46285 0.47175 0.47865 0.48802 0.50001 0.51101 0.52492 0.53364 0.53769 0.55290 0.56685 0.57226 0.57918 0.58453 0.59736 0.60552 0.61642 0.62377 0.63579 0.64992 0.66679 0.67447 0.69429 0.70692 0.71443 0.73334 0.74644 0.79534 0.81198 0.83529 0.86287 0.87928 0.88980 0.91369 0.93166 0.93530 0.94457 0.95852 0.97455 0.98258 0.99351 1.00650 1.01180 1.03074 1.04027 1.07072 1.08779 1.09136 1.10436 1.12182 1.12731 1.14646 1.15349 1.16718 1.17706 1.19347 1.20110 1.21701 1.22370 1.23625 1.25559 1.27071 1.27712 1.30241 1.32426 1.34763 1.39481 1.41050 1.44487 1.46764 1.51079 22.28721 22.46056 22.51221 22.54790 22.57989 22.60547 22.60807 22.61703 22.64055 22.65400 22.66511 22.66845 22.69649 22.71454 22.75751 22.76911 22.78548 22.79288 22.80874 22.87577 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 C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.028399 0.012824 0.289125 0.121151 -0.562588 0.158188 0.147730 0.334517 -0.440315 0.155304 -0.450241 0.411797 -0.875030 -0.898471 -0.505136 -0.851210 -0.363098 -0.455333 -0.270320 -0.257645 0.240333 0.238037 0.242511 0.243170 0.234604 0.241264 0.263092 0.222559 0.247634 0.266294 0.235130 0.235698 0.235558 0.229023 0.259188 0.239778 0.225156 0.228118 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 C C C C C C C C C C C C C C C C C C C C -0.028399 0.012824 0.289125 0.121151 -0.084218 0.158188 0.147730 0.334517 -0.197804 0.155304 -0.207071 0.411797 -0.136069 -0.161984 -0.270006 -0.150931 -0.103910 -0.215555 -0.045164 -0.029527 0.00000 -4.54372880e-01 1.18634001e-01 1.23590711e-02 3.67435885e+02 8.22721375e+00 2.40465117e+02 -1.29058557e+00 -6.08456318e+00 1.01820543e+02 -5.7246 -3.4035 -0.0008 -0.0007 0.0005 2.4076 47.0454 73.2174 96.7314 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 47.0348 73.2123 96.7233 106.7434 153.3052 174.6839 189.6994 216.6127 250.6191 271.7596 277.9804 285.1368 298.0419 319.5750 335.5576 347.5241 390.2470 412.8851 436.6057 450.0537 472.8140 476.1447 522.7561 541.7364 544.9846 557.2433 616.3422 623.4085 625.9723 681.8818 685.8765 715.8208 752.8455 760.0001 770.9843 805.4994 811.4810 826.5760 832.0954 882.4139 914.2223 925.0447 933.3929 955.8842 966.5096 976.9829 987.3752 1012.3872 1015.4802 1026.8572 1039.1812 1044.7012 1048.9152 1049.9707 1074.1306 1108.2621 1110.8258 1143.4722 1165.6962 1177.6041 1202.9251 1232.4699 1239.9176 1259.5039 1275.4882 1319.6573 1331.0815 1355.2692 1389.4173 1390.0838 1393.8518 1396.6019 1400.2287 1406.1850 1414.4116 1422.0961 1447.6764 1462.5930 1466.4096 1476.8188 1479.1466 1495.8969 1497.3927 1514.4476 1529.5461 1567.5392 1581.1708 1616.7446 1620.4106 1626.5632 2965.7741 2968.5646 2969.9535 2971.7909 3008.8774 3050.5519 3054.2511 3060.8268 3076.0239 3097.3866 3118.4046 3121.2017 3132.4013 3137.6273 3147.9671 3156.9392 3170.5846 3204.9074 3.9820 3.2816 2.4184 3.0327 1.5428 2.7323 3.6838 3.6404 1.8440 4.7576 1.8270 1.2045 2.3540 2.0138 3.2681 3.8182 3.5668 2.8583 3.8558 2.8058 3.4427 3.6957 5.4672 3.5863 3.2906 4.3133 3.4648 3.9797 5.9692 4.4093 4.7570 3.8025 2.1960 1.4273 1.2707 4.3262 3.2325 4.1997 1.7942 1.6161 4.0123 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