Gaussian 09 GINC-KIMIK2099 CBGUSER 000157508 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 280.19019999999983 0 1 AuxInfo=1/0/N:22,21,20,19,18,16,14,13,17,15,12,11,10,8,9,6,7,5,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:38OOOOCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s3s5;s6;s4s7;s8s9;s8;s11;s10;s12s13;s12;s11;s15;s16s17;s15;s17;s19;s20s21;s5;s6;s7;s9;s13;s14;s16;s1;s2;s3;s4;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18960.inp" -scrdir="/scratch/" chk=000157508.chk nprocshared=8 mem=21GB #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 000157508 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 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 5 30 6 31 7 32 9 33 6 7 23 8 24 9 25 10 11 10 26 13 12 16 14 15 14 27 28 17 19 18 29 18 20 34 21 35 22 36 22 37 38 1.4258 0.9723 1.4285 0.9723 1.4262 0.9724 1.4272 0.9724 1.5374 1.5234 1.097 1.5266 1.0965 1.5304 1.0968 1.4117 1.4396 1.5149 1.0978 1.3953 1.4244 1.4096 1.4094 1.4449 1.3932 1.0877 1.0869 1.4155 1.4201 1.3929 1.0873 1.3912 1.4059 1.0885 1.3982 1.0869 1.3906 1.0887 1.3852 1.086 1.0855 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 7 9 1 1 1 6 6 7 2 2 2 5 5 8 3 3 3 5 5 9 6 6 10 4 4 4 7 7 10 8 8 9 8 8 12 11 11 14 10 10 14 12 12 13 12 12 17 11 11 18 15 15 18 16 16 17 15 15 21 17 17 22 19 19 22 20 20 21 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 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 30 31 32 33 6 7 23 7 23 23 5 8 24 8 24 24 5 9 25 9 25 25 10 11 11 7 10 26 10 26 26 9 13 13 12 16 16 14 15 15 14 27 27 13 28 28 17 19 19 18 29 29 18 20 20 17 34 34 21 35 35 22 36 36 22 37 37 21 38 38 107.5956 107.5569 107.5667 107.5518 109.9427 109.0755 107.4744 111.7634 109.4259 109.0568 108.935 107.3726 108.4816 115.418 107.7525 108.708 109.5008 110.6767 106.9461 110.519 110.6768 108.4578 119.6034 120.2812 120.1033 108.7541 110.9952 107.2042 113.7877 109.1972 106.6747 122.5253 118.7967 118.5556 120.4771 122.3558 117.1671 117.0347 120.6318 122.3333 121.0819 120.6023 118.3149 122.4717 121.4263 116.1016 119.2761 124.5957 116.1282 122.5043 121.3102 116.1853 119.6135 121.0283 119.3582 120.8072 118.386 120.8067 122.4585 121.2029 116.3385 121.0067 120.5569 118.4364 119.952 119.9209 120.1271 119.4261 120.2329 120.341 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 30 30 30 31 31 31 32 32 32 33 33 33 1 1 1 7 7 7 23 23 23 1 1 1 6 6 6 23 23 23 2 2 5 5 24 24 3 3 3 5 5 5 25 25 25 6 6 11 11 6 6 10 10 4 4 7 7 26 26 8 8 9 9 8 8 16 16 8 8 12 12 11 11 15 15 11 11 14 14 10 10 27 27 12 12 19 19 12 12 17 17 11 11 29 29 15 15 20 20 15 15 18 18 15 15 35 35 17 17 36 36 19 19 37 37 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 5 5 5 6 6 6 7 7 7 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 10 10 10 10 10 10 13 13 13 13 12 12 12 12 16 16 16 16 14 14 14 14 15 15 15 15 14 14 14 14 17 17 17 17 19 19 19 19 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 6 7 23 5 8 24 5 9 25 7 10 26 2 8 24 2 8 24 2 8 24 3 9 25 3 9 25 3 9 25 10 11 10 11 10 11 4 10 26 4 10 26 4 10 26 9 13 9 13 12 16 12 16 8 13 8 13 8 13 14 27 14 27 14 15 14 15 18 29 18 29 13 28 13 28 17 19 17 19 12 28 12 28 18 20 18 20 21 35 21 35 17 34 17 34 16 34 16 34 22 36 22 36 22 37 22 37 21 38 21 38 20 38 20 38 -60.0384 177.0862 58.9836 -60.7802 173.5727 56.2553 58.6772 -179.243 -61.2892 57.5223 -176.5645 -60.4246 159.9516 -79.2162 42.4534 -78.7698 42.0624 163.732 42.1328 162.965 -75.3655 -174.8592 62.9666 -57.204 63.3614 -58.8128 -178.9834 -57.7555 -179.9297 59.8997 107.6231 -71.1167 -14.0532 167.207 -135.2074 46.0528 50.3323 -73.9433 167.0102 171.8137 47.5381 -71.5084 -66.6942 169.0302 49.9837 3.1166 179.0322 -178.1414 -2.2258 179.975 -0.0564 1.2415 -178.7898 -143.3559 40.7191 -20.2967 163.7783 100.1779 -75.7471 1.9136 -177.7389 177.9931 -1.6594 0.0962 179.941 -179.874 -0.0292 -179.9277 0.2546 0.0419 -179.7757 -0.4381 179.3306 179.72 -0.5112 0.0018 179.9523 179.8381 -0.2114 -0.5789 179.6409 179.0814 -0.6989 0.0151 179.9752 -179.9395 0.0206 -179.9817 -0.0046 -0.0298 179.9473 -0.0262 -179.9692 179.8002 -0.1428 -0.0036 179.9381 -179.9643 -0.0227 0.0069 -179.9962 179.9671 -0.036 0.0111 -179.9974 -179.967 0.0245 -0.0268 179.9978 179.9762 0.0008 0.0179 179.9932 -179.9736 0.0018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 228 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= 13530 NPrTT= 69888 LenC2= 11846 LenP2D= 38407. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.68D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00471 0.00716 0.00971 0.01035 0.01171 0.01351 0.01370 0.01497 0.01596 0.01653 0.01755 0.01784 0.01877 0.01901 0.01947 0.01988 0.02063 0.02069 0.02074 0.02082 0.02107 0.02130 0.02173 0.02191 0.02194 0.02208 0.02251 0.03304 0.04225 0.04667 0.04891 0.05780 0.05888 0.06396 0.06595 0.07193 0.07587 0.08234 0.08358 0.11768 0.12276 0.14357 0.15838 0.15957 0.15998 0.16000 0.16001 0.16001 0.16016 0.16017 0.16338 0.16572 0.17233 0.18096 0.18812 0.20527 0.22002 0.22190 0.22407 0.22541 0.22751 0.24000 0.24361 0.24529 0.24766 0.25026 0.25232 0.28055 0.29188 0.29972 0.30343 0.33447 0.33845 0.33957 0.34022 0.34323 0.34951 0.34976 0.35090 0.35166 0.35173 0.35203 0.35273 0.35347 0.36900 0.37317 0.37677 0.38556 0.39040 0.40028 0.40481 0.41553 0.42022 0.42788 0.43392 0.43618 0.44993 0.45009 0.45396 0.45678 0.45851 0.46432 0.47068 0.47798 0.52269 0.52831 0.52952 0.53471 RFO step: Lambda=-1.67099547D-06. 1 2 3 0.00124848 0.00000110 0.00000000 0.00000203 0.00000176 0.00000176 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 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 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 2.77695 1.87152 2.84893 1.87645 2.78768 1.89715 2.77530 1.88715 2.93150 2.90515 2.10309 2.86721 2.09915 2.91600 2.08164 2.66268 2.72717 2.89311 2.08555 2.69235 2.72597 2.73613 2.70018 2.77055 2.63592 2.06784 2.06695 2.72511 2.70227 2.61072 2.06592 2.72710 2.70118 2.07243 2.64868 2.06719 2.64375 2.07223 2.69279 2.07031 2.06984 1.91670 1.91291 1.89249 1.83283 1.94576 1.84165 1.93052 1.93502 1.89559 1.91517 1.88656 1.85932 1.89106 1.99381 1.89673 1.93316 1.94807 1.90765 1.84544 1.92473 1.92601 1.91016 2.09772 2.08578 2.09964 1.89453 1.94371 1.84048 1.96869 1.90432 1.90741 2.15160 2.08132 2.05007 2.09319 2.11867 2.07127 2.06001 2.09256 2.13059 2.11384 2.06027 2.10902 2.11769 2.09601 2.06944 2.08108 2.14605 2.05606 2.12102 2.08283 2.07872 2.08183 2.09436 2.10696 2.11804 2.09970 2.06540 2.11860 2.09624 2.06834 2.10973 2.07234 2.10111 2.10247 2.09036 2.09036 2.08516 2.10300 2.09503 -1.05867 3.12250 1.05245 -1.22865 2.90443 0.82380 -0.56047 1.57339 -2.65523 -0.69986 1.47762 -2.73854 2.97386 -1.24316 0.92506 -1.26305 0.80311 2.97133 0.84247 2.90864 -1.20633 -3.12117 1.03800 -1.07448 1.05297 -1.07105 3.09966 -1.04091 3.11826 1.00578 1.79907 -1.33243 -0.28253 2.86916 -2.43114 0.72055 0.81835 -1.34429 2.81562 2.96615 0.80351 -1.31977 -1.19513 2.92542 0.80214 0.02658 -3.13682 -3.12519 -0.00540 -3.11881 0.03419 0.03289 -3.09730 -2.42923 0.73381 -0.29396 2.86907 1.82756 -1.29258 -0.02286 3.10730 3.09819 -0.05484 -0.03203 3.11679 3.09847 -0.03589 -3.12244 0.05715 0.03041 -3.07319 0.00432 -3.12639 3.13851 0.00781 0.01716 -3.12368 -3.11690 0.02545 0.02347 -3.12885 -3.10637 0.02450 0.00802 -3.14108 -3.13429 -0.00021 3.14030 0.00151 -0.00055 -3.13934 -0.00521 -3.13660 3.09847 -0.03292 -0.01427 3.11732 3.13489 -0.01671 0.00059 -3.14019 3.13456 -0.00622 0.00094 -3.14032 3.13977 -0.00149 -0.00022 3.14159 3.14055 -0.00083 -0.00054 3.14084 3.14071 -0.00109 -0.00006 -0.00003 0.00017 0.00008 -0.00045 -0.00007 0.00000 0.00025 0.00013 0.00007 -0.00004 -0.00012 -0.00003 0.00026 -0.00001 0.00016 0.00007 0.00012 -0.00001 -0.00008 -0.00001 0.00005 -0.00010 -0.00005 0.00003 -0.00002 0.00002 -0.00006 -0.00002 0.00001 -0.00004 -0.00003 -0.00002 -0.00002 0.00000 0.00001 0.00002 -0.00001 -0.00006 0.00000 0.00000 0.00001 -0.00009 -0.00039 0.00011 0.00001 -0.00006 0.00001 0.00009 -0.00003 -0.00002 0.00011 -0.00006 -0.00007 -0.00003 0.00007 -0.00003 -0.00008 0.00002 0.00002 0.00001 0.00003 0.00001 0.00002 -0.00002 0.00000 0.00003 0.00013 -0.00009 -0.00013 0.00006 0.00000 0.00010 -0.00004 -0.00005 -0.00004 0.00010 -0.00006 0.00003 0.00003 -0.00007 0.00002 -0.00003 0.00001 0.00003 -0.00004 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00002 -0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00007 -0.00002 -0.00002 -0.00001 0.00009 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-0.00018 0.00016 0.00042 0.00018 0.00018 -0.00004 -0.00004 -0.00109 -0.00109 0.00296 0.00126 0.00244 0.00250 0.00079 0.00197 0.00252 0.00081 0.00199 0.00156 0.00069 0.00156 0.00069 -0.00068 -0.00089 -0.00068 -0.00089 -0.00312 -0.00227 -0.00196 -0.00111 -0.00278 -0.00192 -0.00020 -0.00026 -0.00102 -0.00107 0.00016 0.00019 0.00036 0.00040 0.00005 -0.00031 -0.00016 -0.00052 0.00034 0.00019 0.00031 0.00016 -0.00035 -0.00055 -0.00031 -0.00051 -0.00033 -0.00018 -0.00027 -0.00012 0.00006 0.00004 0.00025 0.00024 -0.00002 -0.00023 -0.00022 -0.00043 -0.00014 -0.00021 0.00023 0.00016 0.00019 0.00026 0.00020 0.00027 -0.00006 -0.00006 -0.00007 -0.00007 0.00003 0.00000 0.00023 0.00021 -0.00014 -0.00006 -0.00014 -0.00006 0.00016 0.00008 0.00019 0.00011 -0.00040 -0.00009 0.00043 0.00015 -0.00093 -0.00024 -0.00008 0.00038 0.00033 0.00011 -0.00008 -0.00036 -0.00011 0.00079 -0.00005 0.00037 0.00015 0.00036 -0.00003 -0.00021 0.00000 0.00004 -0.00022 -0.00018 0.00012 -0.00005 0.00007 -0.00007 -0.00008 0.00008 -0.00009 -0.00012 -0.00005 -0.00004 0.00003 0.00003 0.00006 -0.00002 -0.00012 0.00000 0.00000 0.00004 -0.00051 -0.00122 0.00061 -0.00003 -0.00029 -0.00025 0.00049 -0.00001 0.00009 0.00072 -0.00067 -0.00062 0.00018 0.00059 -0.00025 -0.00064 -0.00014 0.00039 -0.00005 0.00036 0.00011 -0.00001 -0.00006 0.00007 0.00021 0.00123 -0.00082 -0.00018 0.00011 -0.00060 0.00017 -0.00009 -0.00009 -0.00017 0.00037 -0.00020 0.00010 0.00012 -0.00023 -0.00001 -0.00003 0.00004 0.00009 -0.00015 0.00006 0.00005 -0.00006 0.00001 0.00011 0.00018 -0.00028 -0.00002 -0.00006 0.00008 -0.00005 0.00001 0.00004 0.00007 -0.00007 0.00000 0.00006 0.00000 -0.00007 -0.00006 0.00003 0.00002 -0.00002 0.00001 0.00001 -0.00209 -0.00248 -0.00229 0.00219 0.00196 0.00294 -0.00142 -0.00201 -0.00175 -0.00323 -0.00247 -0.00303 -0.00036 -0.00060 -0.00034 -0.00043 -0.00067 -0.00041 -0.00002 -0.00026 0.00000 0.00011 0.00077 0.00043 0.00006 0.00071 0.00037 -0.00030 0.00035 0.00001 0.00064 0.00058 0.00010 0.00004 -0.00062 -0.00069 0.00253 0.00092 0.00173 0.00160 -0.00002 0.00080 0.00208 0.00047 0.00129 0.00088 0.00046 0.00095 0.00052 -0.00039 -0.00052 -0.00045 -0.00058 -0.00200 -0.00158 -0.00093 -0.00052 -0.00134 -0.00093 -0.00020 -0.00034 -0.00059 -0.00074 0.00005 0.00010 0.00017 0.00023 0.00002 -0.00022 -0.00010 -0.00034 0.00028 0.00040 0.00023 0.00034 -0.00017 -0.00041 -0.00011 -0.00035 -0.00021 -0.00032 -0.00006 -0.00017 -0.00001 -0.00001 0.00021 0.00021 0.00005 -0.00009 -0.00018 -0.00032 -0.00010 -0.00013 0.00016 0.00012 0.00015 0.00018 0.00015 0.00018 -0.00006 -0.00008 -0.00006 -0.00008 0.00001 0.00001 0.00015 0.00014 -0.00011 -0.00005 -0.00010 -0.00003 0.00014 0.00007 0.00014 0.00008 2.77655 1.87143 2.84936 1.87660 2.78675 1.89691 2.77523 1.88753 2.93184 2.90526 2.10301 2.86685 2.09904 2.91679 2.08159 2.66306 2.72733 2.89347 2.08552 2.69214 2.72597 2.73618 2.69996 2.77037 2.63604 2.06779 2.06702 2.72503 2.70219 2.61079 2.06582 2.72698 2.70113 2.07239 2.64870 2.06722 2.64382 2.07221 2.69266 2.07030 2.06984 1.91674 1.91239 1.89127 1.83344 1.94573 1.84135 1.93026 1.93551 1.89558 1.91526 1.88728 1.85865 1.89044 1.99400 1.89731 1.93291 1.94744 1.90750 1.84583 1.92467 1.92637 1.91027 2.09771 2.08573 2.09971 1.89474 1.94494 1.83966 1.96851 1.90442 1.90681 2.15178 2.08123 2.04998 2.09302 2.11904 2.07107 2.06011 2.09268 2.13036 2.11383 2.06024 2.10906 2.11778 2.09585 2.06950 2.08113 2.14599 2.05607 2.12113 2.08301 2.07844 2.08181 2.09430 2.10705 2.11799 2.09971 2.06544 2.11866 2.09617 2.06835 2.10979 2.07235 2.10105 2.10241 2.09039 2.09038 2.08514 2.10301 2.09504 -1.06075 3.12001 1.05015 -1.22646 2.90638 0.82675 -0.56189 1.57138 -2.65697 -0.70308 1.47515 -2.74157 2.97350 -1.24376 0.92472 -1.26349 0.80244 2.97092 0.84245 2.90838 -1.20633 -3.12106 1.03877 -1.07405 1.05302 -1.07034 3.10003 -1.04121 3.11861 1.00580 1.79971 -1.33185 -0.28243 2.86920 -2.43176 0.71986 0.82088 -1.34337 2.81735 2.96775 0.80350 -1.31897 -1.19304 2.92589 0.80343 0.02746 -3.13636 -3.12424 -0.00488 -3.11920 0.03367 0.03244 -3.09788 -2.43123 0.73223 -0.29489 2.86856 1.82622 -1.29351 -0.02306 3.10696 3.09759 -0.05558 -0.03198 3.11690 3.09864 -0.03566 -3.12242 0.05693 0.03031 -3.07353 0.00460 -3.12599 3.13874 0.00815 0.01699 -3.12408 -3.11701 0.02510 0.02326 -3.12917 -3.10643 0.02432 0.00801 -3.14110 -3.13408 0.00000 3.14034 0.00142 -0.00074 -3.13966 -0.00531 -3.13673 3.09863 -0.03280 -0.01412 3.11750 3.13504 -0.01652 0.00053 -3.14026 3.13450 -0.00629 0.00095 -3.14031 3.13991 -0.00135 -0.00033 3.14154 3.14045 -0.00087 -0.00041 3.14091 3.14085 -0.00102 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000453 0.000063 0.007258 0.001249 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.018596e-06 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 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 5 30 6 31 7 32 9 33 6 7 23 8 24 9 25 10 11 10 26 13 12 16 14 15 14 27 28 17 19 18 29 18 20 34 21 35 22 36 22 37 38 1.4695 0.9904 1.5076 0.993 1.4752 1.0039 1.4686 0.9986 1.5513 1.5373 1.1129 1.5173 1.1108 1.5431 1.1016 1.409 1.4432 1.531 1.1036 1.4247 1.4425 1.4479 1.4289 1.4661 1.3949 1.0943 1.0938 1.4421 1.43 1.3815 1.0932 1.4431 1.4294 1.0967 1.4016 1.0939 1.399 1.0966 1.425 1.0956 1.0953 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-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 5 6 7 9 1 1 1 6 6 7 2 2 2 5 5 8 3 3 3 5 5 9 6 6 10 4 4 4 7 7 10 8 8 9 8 8 12 11 11 14 10 10 14 12 12 13 12 12 17 11 11 18 15 15 18 16 16 17 15 15 21 17 17 22 19 19 22 20 20 21 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 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 30 31 32 33 6 7 23 7 23 23 5 8 24 8 24 24 5 9 25 9 25 25 10 11 11 7 10 26 10 26 26 9 13 13 12 16 16 14 15 15 14 27 27 13 28 28 17 19 19 18 29 29 18 20 20 17 34 34 21 35 35 22 36 36 22 37 37 21 38 38 109.819 109.6016 108.4315 105.0131 111.4837 105.5185 110.6105 110.8683 108.6092 109.7312 108.0922 106.5314 108.3495 114.237 108.6744 110.7619 111.6164 109.3001 105.7361 110.2789 110.352 109.4443 120.1904 119.5066 120.3004 108.5486 111.3665 105.4515 112.7977 109.1093 109.2866 123.2778 119.2506 117.4604 119.9309 121.391 118.675 118.0299 119.8951 122.0737 121.1142 118.0447 120.8378 121.3345 120.0924 118.5703 119.2373 122.9594 117.8034 121.5257 119.3372 119.1019 119.2803 119.9981 120.7202 121.3546 120.3041 118.3388 121.3867 120.1058 118.5074 120.8784 118.7366 120.385 120.4626 119.7688 119.7686 119.4708 120.4929 120.0363 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = -0.0001|-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 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 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 30 30 30 31 31 31 32 32 32 33 33 33 1 1 1 7 7 7 23 23 23 1 1 1 6 6 6 23 23 23 2 2 5 5 24 24 3 3 3 5 5 5 25 25 25 6 6 11 11 6 6 10 10 4 4 7 7 26 26 8 8 9 9 8 8 16 16 8 8 12 12 11 11 15 15 11 11 14 14 10 10 27 27 12 12 19 19 12 12 17 17 11 11 29 29 15 15 20 20 15 15 18 18 15 15 35 35 17 17 36 36 19 19 37 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 5 5 5 6 6 6 7 7 7 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 10 10 10 10 10 10 13 13 13 13 12 12 12 12 16 16 16 16 14 14 14 14 15 15 15 15 14 14 14 14 17 17 17 17 19 19 19 19 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 6 7 23 5 8 24 5 9 25 7 10 26 2 8 24 2 8 24 2 8 24 3 9 25 3 9 25 3 9 25 10 11 10 11 10 11 4 10 26 4 10 26 4 10 26 9 13 9 13 12 16 12 16 8 13 8 13 8 13 14 27 14 27 14 15 14 15 18 29 18 29 13 28 13 28 17 19 17 19 12 28 12 28 18 20 18 20 21 35 21 35 17 34 17 34 16 34 16 34 22 36 22 36 22 37 22 37 21 38 21 38 20 38 20 -60.6571 178.9059 60.3008 -70.3963 166.4113 47.2005 -32.1123 90.1488 -152.1332 -40.0987 84.6615 -156.9069 170.3898 -71.2277 53.002 -72.3676 46.0148 170.2445 48.2701 166.6525 -69.1177 -178.83 59.473 -61.563 60.3305 -61.3665 177.5975 -59.6398 178.6632 57.6272 103.0789 -76.3427 -16.1876 164.3908 -139.294 41.2844 46.8881 -77.0221 161.3231 169.948 46.0378 -75.617 -68.4758 167.6141 45.9592 1.523 -179.7266 -179.0601 -0.3096 -178.6945 1.9587 1.8846 -177.4623 -139.1846 42.044 -16.8428 164.3858 104.7117 -74.0597 -1.3097 178.0352 177.513 -3.1421 -1.8352 178.5791 177.5293 -2.0564 -178.9029 3.2743 1.7423 -176.0806 0.2474 -179.1288 179.8236 0.4473 0.9834 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 280.19019999999983 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13227 0.85950 0.94082 0.90848 1.33280 1.13432 1.00110 0.50710 0.34469 0.25229 1.13234 0.85941 0.94735 0.91572 1.27224 1.10348 1.07912 0.44930 0.29331 0.33062 1.13230 0.85945 0.94511 0.91602 1.26289 1.18144 1.01556 0.43038 0.35930 0.27897 1.13229 0.85949 0.94357 0.90959 1.05821 1.14251 1.26335 0.27423 0.38410 0.45187 1.17439 0.81389 0.73926 0.61850 0.91386 0.93431 0.72763 0.08932 0.18711 0.10052 1.17436 0.81386 0.73521 0.65953 0.90517 0.90754 0.77142 0.07649 0.21355 0.03576 1.17434 0.81397 0.73912 0.58416 0.94753 0.90213 0.73630 0.22467 0.08529 -0.02535 1.17431 0.81366 0.74545 0.47135 0.90479 0.89920 0.79643 -0.10209 -0.05951 0.21798 1.17431 0.81395 0.73923 0.57814 0.90366 0.79220 0.90471 0.13132 0.06460 0.11843 1.17432 0.81372 0.75724 0.41479 0.90607 0.93655 0.76954 -0.11133 -0.20926 0.21050 1.17427 0.81369 0.75239 0.45398 0.92500 0.93156 0.78246 -0.15886 -0.13650 0.20940 1.17427 0.81369 0.75183 0.44217 0.92133 0.93200 0.78372 -0.17833 -0.14898 0.21226 1.17431 0.81393 0.74929 0.56432 0.93110 0.95422 0.75773 0.07985 0.17576 0.23517 1.17432 0.81391 0.74878 0.56309 0.93959 0.93741 0.75827 0.15019 0.11529 0.24196 1.17428 0.81369 0.75192 0.44570 0.92325 0.92768 0.78213 -0.08769 -0.09557 0.21229 1.17432 0.81390 0.74885 0.56775 0.94131 0.93638 0.75983 0.09896 0.14631 0.24774 1.17426 0.81373 0.75939 0.38725 0.94217 0.93721 0.77957 -0.11219 -0.36108 0.19717 1.17432 0.81390 0.74907 0.56328 0.93760 0.94049 0.76202 0.21121 0.13862 0.25372 1.17434 0.81397 0.75105 0.53986 0.92534 0.94173 0.76057 0.03379 0.17944 0.24508 1.17434 0.81395 0.75229 0.54680 0.92610 0.94526 0.76212 0.07575 0.20766 0.24927 1.17436 0.81407 0.75397 0.51607 0.93247 0.93833 0.76057 0.06195 0.06916 0.24439 1.17436 0.81408 0.75414 0.52076 0.94826 0.92846 0.75857 0.15064 -0.03615 0.24096 0.52550 0.26327 0.52557 0.27268 0.52499 0.25676 0.51880 0.23471 0.51687 0.22024 0.52278 0.25051 0.52288 0.23192 0.49793 0.15834 0.50338 0.17267 0.50094 0.16806 0.49870 0.15788 0.52025 0.24361 0.52275 0.25160 0.52061 0.23570 0.52056 0.24645 0.52124 0.24415 2.4611 3.8102 2.4867 5.1729 -96.8297 -106.5890 -138.4107 13.0219 3.2054 -1.9598 17.1134 7.3541 -24.4675 13.0219 3.2054 -1.9598 42.2096 29.2976 4.1795 17.1318 26.2768 -17.5605 -2.2594 12.2565 11.9384 -11.7308 -6319.6504 -1483.8075 -452.4259 15.4326 -119.5795 84.2121 -14.9532 -3.0516 17.0127 -1228.7840 -1445.2703 -346.3413 -73.7424 26.0744 47.1884 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 0 280.19019999999983 AuxInfo=1/0/N:22,21,20,19,18,16,14,13,17,15,12,11,10,8,9,6,7,5,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:38OOOOCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s3s5;s6;s4s7;s8s9;s8;s11;s10;s12s13;s12;s11;s15;s16s17;s15;s17;s19;s20s21;s5;s6;s7;s9;s13;s14;s16;s1;s2;s3;s4;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.785378 0.000000 3.726788 2.760670 0.000000 4.234465 4.713047 2.732500 0.000000 1.469498 2.476260 2.492081 3.799925 0.000000 2.497131 1.507591 2.991423 4.261268 1.551284 0.000000 2.394095 3.075712 1.475177 2.445358 1.537339 2.543416 0.000000 3.150078 2.424177 3.389373 3.709140 2.577015 1.517260 2.936879 0.000000 2.845294 3.802500 2.462108 1.468627 2.527629 3.012425 1.543083 2.587763 0.000000 3.271861 3.378863 3.151586 2.477715 2.893097 2.537244 2.560418 1.409031 1.530968 0.000000 4.356951 3.141474 4.666411 4.871188 3.899761 2.557673 4.372219 1.443158 3.904303 2.473857 0.000000 5.363529 4.439988 5.539958 5.100956 5.058413 3.882833 5.252435 2.498202 4.402863 2.874299 1.442523 0.000000 4.518684 4.573987 4.308068 2.883680 4.308939 3.840842 3.853174 2.444805 2.526935 1.424732 2.833330 2.461766 0.000000 5.396723 4.997937 5.354844 4.239848 5.186819 4.351611 5.005382 2.834373 3.826773 2.455482 2.461663 1.428874 1.394870 0.000000 6.650263 5.497673 6.901281 6.525575 6.374521 5.074610 6.681299 3.837887 5.868771 4.340310 2.517648 1.466114 3.811078 2.532979 0.000000 4.983187 3.228237 5.443073 6.150778 4.464129 2.946155 5.258766 2.521091 5.108634 3.803912 1.447899 2.486303 4.280465 3.780887 2.868377 0.000000 7.033903 5.518675 7.418461 7.505287 6.695019 5.246088 7.257240 4.332578 6.700719 5.190589 2.889520 2.508851 4.970263 3.830915 1.442064 2.462926 0.000000 6.277706 4.503812 6.748943 7.309539 5.839144 4.326768 6.611093 3.787265 6.346924 4.942856 2.469190 2.864050 5.128374 4.291780 2.489531 1.381531 1.443117 0.000000 7.788052 6.822847 7.966649 7.211586 7.594051 6.385267 7.745825 5.041906 6.746230 5.265107 3.844964 2.544703 4.397716 3.003006 1.429978 4.297013 2.459286 3.780489 0.000000 8.406162 6.839914 8.814113 8.872307 8.099295 6.635555 8.685708 5.761823 8.110487 6.591785 4.318840 3.819642 6.260992 5.018579 2.486748 3.763769 1.429402 2.496661 2.823851 0.000000 9.020284 7.903408 9.254567 8.603869 8.829835 7.541996 9.071948 6.288299 8.124694 6.628164 4.986253 3.825711 5.798860 4.404311 2.469226 5.131725 2.833694 4.276791 1.401619 2.439121 0.000000 9.301858 7.916923 9.640041 9.359462 9.059497 7.656434 9.497410 6.599198 8.736913 7.207814 5.184999 4.334472 6.612004 5.254948 2.868797 4.922827 2.460294 3.779016 2.453602 1.399013 1.424961 0.000000 2.132923 2.606277 2.749612 4.614046 1.112907 2.178737 2.181104 3.501920 3.495189 3.948135 4.721964 5.984166 5.372323 6.218044 7.236038 5.040001 7.406034 6.401259 8.514834 8.778020 9.703699 9.827245 0.000000 2.687753 2.135689 4.039997 5.279806 2.178052 1.110822 3.489354 2.175065 3.943581 3.367849 2.751304 4.145383 4.555216 4.853756 5.137258 2.690223 5.067022 3.987582 6.506112 6.381610 7.548513 7.500974 2.558454 0.000000 2.651710 4.023297 2.066636 2.757945 2.180541 3.503596 1.101554 3.988387 2.173985 3.492809 5.431007 6.275129 4.682320 5.925018 7.717502 6.308202 8.320441 7.668097 8.743409 9.749755 10.086877 10.547648 2.505570 4.331314 0.000000 2.625524 4.635441 3.390891 2.058762 2.891340 3.590296 2.171202 3.196490 1.103627 2.162867 4.442343 4.852659 2.911213 4.194415 6.287130 5.650320 7.159386 6.855437 7.091888 8.546793 8.467450 9.125579 3.866176 4.330349 2.412090 0.000000 5.023353 5.409490 4.617264 2.548723 4.901264 4.701663 4.160049 3.423746 2.674920 2.166386 3.927009 3.456599 1.094253 2.169766 4.700211 5.373769 5.951494 6.200234 5.056277 7.182609 6.444374 7.398150 5.957844 5.483827 4.804936 2.895603 0.000000 6.380313 6.055384 6.279640 4.863217 6.238416 5.444978 5.958972 3.927749 4.671500 3.434888 3.460733 2.192094 2.145063 1.093782 2.771672 4.672171 4.201871 4.954568 2.677657 5.171353 4.024081 5.110661 7.283467 5.930491 6.823669 4.951719 2.479078 0.000000 4.697388 2.672045 5.201679 6.357585 4.064236 2.565177 5.061183 2.750111 5.232812 4.150785 2.200602 3.475071 4.917852 4.656437 3.960794 1.093236 3.446887 2.138445 5.389034 4.633726 6.191548 5.881582 4.425866 2.095772 6.061727 5.796597 5.991324 5.621457 0.000000 0.990364 4.005548 4.490945 5.179009 2.031529 2.695696 3.276484 3.504098 3.753747 3.924202 4.494364 5.585377 5.131262 5.824284 6.742489 4.869105 6.953556 6.096267 7.934536 8.267299 9.081380 9.235809 2.412145 2.463266 3.561795 3.533971 5.744124 6.818861 4.481026 0.000000 4.027334 0.992975 3.242233 5.483578 2.741833 2.064764 3.561562 3.286299 4.539832 4.273676 3.948853 5.312358 5.523736 5.947787 6.288384 3.769498 6.145404 4.983120 7.654334 7.406061 8.672009 8.568551 2.464009 2.333318 4.348750 5.295385 6.349234 7.013696 2.969505 4.096265 0.000000 3.885263 1.872819 1.003931 3.348087 2.491668 2.474194 2.029903 2.947398 2.887440 3.086405 4.065107 5.045487 4.257833 5.090009 6.318051 4.676226 6.699753 5.953930 7.458812 8.069056 8.683894 8.960675 2.714902 3.500825 2.861898 3.882958 4.770116 6.062177 4.385532 4.497986 2.435519 0.000000 4.581137 4.338666 2.130901 0.998637 3.832007 4.213579 2.414974 3.817458 1.978376 2.815824 4.967345 5.307749 3.351397 4.592803 6.702512 6.139484 7.589519 7.311112 7.453484 8.953004 8.815952 9.499048 4.493017 5.302055 2.800137 2.834671 3.177598 5.260173 6.264723 5.501236 5.080509 2.746475 0.000000 6.928445 4.987811 7.457680 8.264894 6.466696 4.953854 7.369751 4.673451 7.259958 5.917538 3.464628 3.960574 6.198092 5.388162 3.473445 2.154148 2.188107 1.096683 4.644990 2.706823 4.894619 4.101626 6.886893 4.456381 8.408318 7.774201 7.276817 6.035625 2.466831 6.632536 5.284387 6.605846 8.215093 0.000000 7.845963 7.154718 7.922653 6.810104 7.706447 6.649640 7.669056 5.199144 6.509646 5.123996 4.221724 2.790781 4.024076 2.686688 2.193341 4.966015 3.459252 4.675899 1.093911 3.917390 2.150517 3.434545 8.694365 6.902840 8.607993 6.797098 4.476221 1.997673 6.047131 8.102290 8.050619 7.532558 7.124873 5.616308 0.000000 8.868371 7.140815 9.343155 9.654674 8.530553 7.030083 9.248129 6.354511 8.818989 7.329362 4.934592 4.687174 7.148761 5.974195 3.472104 4.085874 2.180110 2.708256 3.920366 1.096577 3.439258 2.170636 9.104304 6.650744 10.312591 9.273954 8.117041 6.212468 4.764864 8.633726 7.582549 8.537343 9.686199 2.454646 5.013961 0.000000 9.899085 8.896264 10.088919 9.228741 9.750881 8.516735 9.902399 7.202448 8.858474 7.402865 5.962381 4.707869 6.432560 5.052287 3.457476 6.202797 3.929253 5.372349 2.165548 3.430032 1.095559 2.186541 10.661204 8.566470 10.891081 9.159602 6.942090 4.464284 7.270966 9.997969 9.694469 9.566377 9.476427 5.972777 2.467680 4.344005 0.000000 10.347295 8.915220 10.705373 10.445483 10.114117 8.693177 10.581582 7.676209 9.832177 8.303042 6.252918 5.429784 7.693006 6.326473 3.964069 5.894302 3.455300 4.665152 3.442775 2.170732 2.189227 1.095312 10.857086 8.490390 11.634548 10.213556 8.455294 6.119850 6.799227 10.242988 9.528276 10.004879 10.576467 4.801793 4.330894 2.509466 2.517164 0.000000 0.6660435 0.1668816 0.1458009 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= 243 244 244 244 244 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= 13530 NPrTT= 69888 LenC2= 11867 LenP2D= 38444. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.78D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 243 244 244 244 244 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -994.747363880169 -994.817463836038 -0.070099955869 -995.083361898864 -0.265898062826 -995.101198076799 -0.017836177935 -995.105388096292 -0.004190019492 -995.106496821210 -0.001108724919 -995.106540887333 -0.000044066123 -995.106550366691 -0.000009479358 -995.106723017223 -0.000172650532 -995.106723083672 -0.000000066449 -995.106723338177 -0.000000254505 -995.106723610981 -0.000000272803 -995.106723619756 -0.000000008775 -995.106723620548 -0.000000000792 -995.106723620672 -0.000000000125 -995.106723620692 -0.000000000020 -995.106723620707 -0.000000000015 -995.106723621 17 9.916630739086e+02 -5.869286061692e+03 2.110145400352e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516429059. IVT= 212666 IEndB= 212666 NGot= 2818572288 MDV= 2310240242 LenX= 2310240242 LenY= 2310176297 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.68271789e-01 1.49905204e+00 9.78362281e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 8 8 8 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 0.009244318 -0.018581917 0.021110224 -0.014040745 0.003088444 -0.027244165 -0.010283902 -0.015609018 -0.019701611 -0.015133981 -0.023018842 -0.014877408 -0.006124447 -0.003373362 -0.003591389 -0.006074279 -0.014759813 0.003868274 0.000382332 0.002372216 0.016769737 0.009818561 -0.003608633 -0.000250648 -0.003457433 0.014016276 0.001702148 0.007766084 0.017196144 -0.002056860 0.014907378 -0.007214331 0.001988832 0.002661316 -0.010301501 -0.000252065 -0.013820166 -0.013548982 0.000747852 0.002624997 -0.013552766 0.001153865 -0.007094566 -0.012281802 0.000138909 -0.016975787 0.030933698 -0.000019381 -0.015998469 -0.003088094 -0.000816732 0.040496613 0.023072872 0.000930599 0.000692895 -0.011520133 0.000580922 -0.018012770 0.001631512 -0.000596016 0.010992438 -0.021627034 0.001220785 -0.012010851 0.022256222 -0.001189529 0.004961718 0.010593252 -0.010285146 -0.003298350 0.007550099 0.012617473 0.009332091 -0.000710898 0.012512271 0.003779405 0.007218492 0.011492721 0.004808756 -0.002819375 -0.001920802 -0.006209620 -0.002363427 -0.000017952 0.006475276 0.001416480 -0.001533817 -0.004410252 0.011123260 0.011851299 0.008293963 0.017599749 -0.004642733 0.007094976 0.012270407 -0.008136626 0.015602512 -0.005586700 -0.001026615 -0.004028608 0.003699166 -0.000291304 0.005136705 -0.004548786 0.000224059 0.001771130 0.006157327 -0.000221706 -0.003053524 -0.005690456 0.000075429 -0.006815712 0.001610253 -0.000312891 0.040496613 0.011023108 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -995.154032618672 -995.154137623454 -0.000105004782 -995.154132267634 0.000005355821 -995.154139775287 -0.000007507653 -995.154238888785 -0.000099113498 -995.154238706762 0.000000182023 -995.154239301803 -0.000000595041 -995.154239516275 -0.000000214472 -995.154239526339 -0.000000010064 -995.154239526747 -0.000000000408 -995.154239526767 -0.000000000020 -995.154239526826 -0.000000000059 -995.154239527 12 9.903282553301e+02 -5.843204188295e+03 2.097487973191e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516429059. IVT= 212666 IEndB= 212666 NGot= 2818572288 MDV= 2310240242 LenX= 2310240242 LenY= 2310176297 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= 31878 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.799624 -18.785155 -18.758443 -18.745058 -9.983823 -9.977164 -9.956519 -9.947693 -9.924375 -9.923619 -9.923095 -9.922715 -9.920260 -9.917670 -9.911813 -9.911103 -9.910876 -9.910670 -9.910075 -9.909674 -9.909072 -9.903284 -0.966808 -0.950595 -0.934457 -0.906494 -0.808529 -0.781580 -0.743967 -0.733991 -0.701179 -0.697322 -0.668363 -0.662346 -0.647242 -0.590045 -0.580640 -0.571862 -0.551891 -0.543292 -0.516161 -0.498159 -0.488138 -0.480819 -0.472485 -0.463881 -0.439768 -0.434433 -0.428472 -0.417908 -0.410602 -0.397792 -0.387876 -0.386284 -0.380061 -0.375924 -0.368266 -0.362291 -0.359086 -0.352686 -0.340729 -0.323469 -0.321624 -0.319259 -0.310609 -0.300602 -0.297657 -0.286832 -0.283525 -0.267088 -0.259165 -0.253999 -0.242342 -0.236914 -0.231211 -0.211635 -0.205057 -0.197522 -0.078333 -0.069244 -0.038569 -0.018916 0.001363 0.019239 0.026705 0.059091 0.077359 0.088126 0.096677 0.097842 0.101581 0.112605 0.115093 0.125436 0.128015 0.129517 0.134089 0.136635 0.144511 0.145830 0.153765 0.165793 0.166522 0.171748 0.180254 0.188023 0.192256 0.204001 0.210269 0.218341 0.223075 0.228271 0.231865 0.236144 0.239222 0.248277 0.259085 0.266033 0.278430 0.284672 0.288573 0.296146 0.308040 0.308662 0.321031 0.323497 0.330137 0.336739 0.339980 0.340527 0.347799 0.351465 0.362469 0.362995 0.366071 0.373146 0.378882 0.381484 0.383366 0.392688 0.393436 0.397863 0.402172 0.403828 0.407174 0.420992 0.421247 0.427758 0.435384 0.437202 0.455351 0.457410 0.467339 0.478317 0.494946 0.500939 0.506390 0.513404 0.529185 0.535896 0.543542 0.557725 0.569832 0.579445 0.592413 0.600717 0.605105 0.622506 0.627105 0.637054 0.638740 0.655799 0.657388 0.665391 0.675982 0.691607 0.706837 0.718652 0.741756 0.771081 0.790518 0.805188 0.825536 0.828071 0.831626 0.841875 0.859918 0.878573 0.886122 0.896966 0.914769 0.935195 0.942935 0.952194 0.958334 0.960190 0.977714 0.986615 0.993753 1.001537 1.012615 1.025581 1.029745 1.041917 1.054628 1.069717 1.098465 1.118614 1.136761 1.140682 1.154814 1.168338 1.193443 1.214649 1.222863 1.259995 1.263085 1.274818 1.300687 1.330973 1.368319 1.380502 1.421082 1.444958 1.464365 1.520480 1.673504 1.710630 1.749680 1.766402 22.263188 22.453086 22.501165 22.521623 22.569222 22.584484 22.596096 22.613796 22.638453 22.645741 22.669927 22.685645 22.711834 22.757124 22.767011 22.785906 22.786940 22.838403 41.474114 41.498348 41.532994 41.542806 29.118394 29.118176 29.118173 29.118177 15.958052 15.958310 15.957929 15.957733 15.953188 15.952239 15.953529 15.952839 15.953253 15.952790 15.953402 15.955279 15.953586 15.955220 15.954588 15.954236 15.953407 15.953327 2.389808 2.587769 2.448603 2.643042 1.491372 1.540638 1.599125 1.611027 1.653172 1.659382 1.698916 1.699792 1.668617 1.621253 1.498478 1.504153 1.474088 1.604240 1.571803 1.509876 1.465629 1.357121 1.393490 1.299827 1.430915 1.500414 1.458481 1.471171 1.479862 1.394484 1.308435 1.436707 1.617292 1.496229 1.427859 1.139936 1.288798 1.360406 1.853965 1.463113 1.553959 1.262782 2.051014 1.726051 1.983657 1.648782 1.114244 2.160443 1.620227 1.801146 1.553681 1.881557 2.258755 1.864652 1.580478 1.327588 1.462973 1.426177 1.491132 1.548150 1.774422 1.381306 1.569908 1.912822 1.721996 1.295538 1.778160 1.337671 1.949059 1.269691 1.438369 1.885874 1.376583 1.448380 1.561328 1.415837 1.496903 1.557652 1.879224 1.590626 1.733694 1.638645 1.501655 1.568761 1.829586 1.499348 1.471686 1.336911 1.472810 1.598353 1.127260 1.805829 1.338513 1.760986 1.416532 1.964612 1.529982 1.343932 1.353781 1.402859 1.668458 1.717412 1.980433 1.646419 1.545534 1.810194 1.546586 1.568936 1.894197 2.006169 1.699260 1.833233 1.777546 1.738872 1.868402 1.527614 1.773629 2.109844 1.883145 1.932740 1.864837 1.989324 2.072650 1.944679 1.863805 2.180455 1.920569 2.056373 1.956032 2.107119 1.959792 2.117767 1.972914 1.896389 1.647941 2.340164 1.848076 2.149180 2.239129 1.972946 1.977118 2.103973 2.317522 2.813955 2.220795 2.553527 2.637635 2.205245 2.429935 3.168473 2.527952 2.467876 2.454113 3.087470 2.365085 2.340743 2.192163 2.232926 2.685828 2.333246 2.955705 2.562026 2.753964 2.533591 2.775900 2.590406 2.796256 2.681251 2.699163 2.855991 2.858557 2.914225 2.815872 3.024907 2.814285 2.775543 2.915501 2.921889 2.929582 2.938810 2.839368 2.923650 2.818111 2.958342 2.883492 2.720370 2.761588 2.880659 2.776565 2.793837 2.904331 3.036689 2.797066 3.132006 2.804079 2.972261 3.171519 3.152793 2.993143 3.001444 3.101711 3.047501 2.953348 2.952205 4.976440 4.836358 4.952238 4.818558 57.413185 57.409670 57.414199 57.407298 57.401808 57.409991 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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 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13236 0.85944 0.94493 0.92533 1.32243 1.14269 0.96976 0.50934 0.37414 0.25308 1.13240 0.85942 0.94458 0.93418 1.29682 1.08094 1.04486 0.50417 0.31165 0.34619 1.13233 0.85949 0.93995 0.92335 1.20702 1.24917 0.98574 0.41911 0.47718 0.28863 1.13236 0.85944 0.94614 0.91509 1.31262 1.09979 1.02235 0.52015 0.40119 0.23743 1.17444 0.81396 0.73547 0.62538 0.90182 0.93285 0.71054 0.10021 0.18169 0.04149 1.17446 0.81384 0.73297 0.69382 0.91275 0.91649 0.71250 0.11759 0.22423 0.06648 1.17442 0.81397 0.73995 0.59367 0.96134 0.88248 0.70914 0.23706 0.06089 0.03446 1.17430 0.81368 0.74418 0.44585 0.90367 0.89896 0.80652 -0.09068 -0.08914 0.21193 1.17438 0.81396 0.73676 0.58803 0.87459 0.79477 0.89956 0.03557 0.07253 0.17988 1.17439 0.81372 0.75494 0.44983 0.91111 0.92469 0.75131 -0.06410 -0.14448 0.20465 1.17433 0.81372 0.74887 0.51101 0.91745 0.91547 0.77507 -0.12841 -0.15141 0.20931 1.17433 0.81373 0.74934 0.48061 0.91130 0.91999 0.77691 -0.15762 -0.16341 0.21678 1.17436 0.81395 0.74983 0.57502 0.92551 0.94806 0.74773 0.04458 0.17601 0.23524 1.17435 0.81394 0.74910 0.57213 0.93824 0.92849 0.75417 0.14039 0.11211 0.24339 1.17434 0.81373 0.74962 0.48699 0.91286 0.91699 0.77421 -0.08540 -0.12057 0.21637 1.17434 0.81394 0.74857 0.56829 0.94025 0.91827 0.76554 0.08653 0.14181 0.25053 1.17434 0.81380 0.75459 0.45544 0.92438 0.91400 0.77146 -0.10185 -0.34729 0.20083 1.17437 0.81394 0.74919 0.57419 0.93225 0.92581 0.75806 0.19823 0.13741 0.25317 1.17436 0.81399 0.75094 0.54714 0.92264 0.93459 0.76115 0.02927 0.16830 0.24636 1.17438 0.81399 0.75225 0.55769 0.91493 0.94032 0.75885 0.07402 0.20272 0.25244 1.17441 0.81410 0.75353 0.53805 0.92739 0.92405 0.75339 0.05866 0.07063 0.24490 1.17441 0.81413 0.75375 0.53919 0.94130 0.91139 0.75449 0.14480 -0.02563 0.24339 0.51465 0.26088 0.51692 0.25346 0.51657 0.21387 0.51363 0.21630 0.51196 0.21596 0.51896 0.25465 0.52007 0.23986 0.48767 0.16625 0.48506 0.16258 0.46221 0.16422 0.47299 0.16712 0.51604 0.25124 0.51919 0.25711 0.51648 0.24170 0.51602 0.25543 0.51598 0.25392 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 O O O O 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 -0.433506 -0.455194 -0.481976 -0.446570 -0.217863 -0.365111 -0.207366 0.180724 -0.170035 0.223959 0.214598 0.278055 -0.390276 -0.426309 0.160857 -0.408072 0.440286 -0.516606 -0.348747 -0.441590 -0.259096 -0.251211 0.224471 0.229621 0.269560 0.270067 0.272084 0.226387 0.240070 0.346086 0.352355 0.373569 0.359899 0.232725 0.223692 0.241823 0.228552 0.230090 0.00000 -7.97796065e-01 1.99940166e+00 5.06805968e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0278 5.0820 1.2882 5.6212 -127.5943 -110.0645 -133.3919 19.3319 4.1709 1.5276 -3.9107 13.6191 -9.7084 19.3319 4.1709 1.5276 -177.0552 53.3702 -6.2794 -21.2238 59.0979 7.2150 1.6840 7.3962 -0.4371 9.1828 -7311.1879 -1532.4983 -472.0067 199.4766 46.7949 196.3340 -1.8731 -49.9312 59.8245 -1405.8351 -1464.9939 -330.7624 1.7235 -12.2657 16.7123 0 -995.1542395 8.412E-9 8.696E-5 -2.9075073,10.1254437,-7.2179364,14.3727629,3.1009574,1.1357326 C01 [X(C18H16O4)] -0.7977961 1.9994017 0.506806 @ -0.000029945 0.000008166 -0.000057126 -0.000212198 0.000004801 -0.000210458 0.000045081 -0.000002451 0.000238432 0.000060152 -0.000057151 0.000328094 -0.000014735 -0.000005670 -0.000013863 0.000062883 -0.000027329 0.000209593 0.000258874 0.000185620 -0.000338314 0.000020518 0.000176006 -0.000022986 -0.000139884 -0.000286013 -0.000049805 -0.000022172 -0.000042481 0.000059379 0.000012717 0.000033768 -0.000010845 0.000006292 -0.000043498 -0.000002372 0.000055017 0.000043493 -0.000005095 -0.000045238 0.000091469 0.000021342 0.000015870 0.000002270 0.000027457 -0.000025645 0.000006979 -0.000009815 0.000025317 -0.000014057 -0.000002312 -0.000018408 0.000022201 -0.000002521 -0.000001165 0.000036948 -0.000007410 0.000035853 -0.000010744 -0.000000863 -0.000017804 0.000025152 -0.000005095 -0.000005091 -0.000051849 0.000005674 -0.000028619 -0.000024617 0.000021785 -0.000094907 -0.000032275 -0.000081030 -0.000005345 0.000000636 -0.000034572 -0.000025321 -0.000064858 -0.000025890 0.000010245 0.000028014 -0.000013045 -0.000031750 -0.000005553 -0.000024121 -0.000041033 -0.000013738 0.000004805 0.000053012 -0.000009492 -0.000008770 0.000070801 0.000063505 0.000042651 -0.000019199 -0.000032059 0.000212415 0.000040186 0.000038120 -0.000255118 -0.000005597 -0.000020757 0.000008048 0.000012427 -0.000005067 -0.000004761 0.000001418 -0.000008987 0.000003900 -0.000003924 0.000002227 -0.000001885 0.000001318 -0.000010729 0.000004496 280.19019999999983 AuxInfo=1/0/N:22,21,20,19,18,16,14,13,17,15,12,11,10,8,9,6,7,5,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:38OOOOCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s3s5;s6;s4s7;s8s9;s8;s11;s10;s12s13;s12;s11;s15;s16s17;s15;s17;s19;s20s21;s5;s6;s7;s9;s13;s14;s16;s1;s2;s3;s4;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2154 CBGUSER 000157508 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C18H16O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 280.19019999999983 0 1 AuxInfo=1/0/N:22,21,20,19,18,16,14,13,17,15,12,11,10,8,9,6,7,5,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:38OOOOCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s3s5;s6;s4s7;s8s9;s8;s11;s10;s12s13;s12;s11;s15;s16s17;s15;s17;s19;s20s21;s5;s6;s7;s9;s13;s14;s16;s1;s2;s3;s4;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24997.inp" -scrdir="/scratch/" chk=000157508-Freq.chk nprocshared=12 mem=21GB #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 000157508 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 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000339 0.000089 0.024489 0.003709 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.045012e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1760.2337037127 252 592 252 78 78 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 0 280.19019999999983 AuxInfo=1/0/N:22,21,20,19,18,16,14,13,17,15,12,11,10,8,9,6,7,5,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:38OOOOCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s3s5;s6;s4s7;s8s9;s8;s11;s10;s12s13;s12;s11;s15;s16s17;s15;s17;s19;s20s21;s5;s6;s7;s9;s13;s14;s16;s1;s2;s3;s4;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.785378 0.000000 3.726788 2.760670 0.000000 4.234465 4.713047 2.732500 0.000000 1.469499 2.476260 2.492081 3.799925 0.000000 2.497131 1.507591 2.991423 4.261269 1.551284 0.000000 2.394096 3.075712 1.475177 2.445358 1.537339 2.543416 0.000000 3.150079 2.424177 3.389373 3.709140 2.577015 1.517261 2.936880 0.000000 2.845294 3.802500 2.462108 1.468626 2.527629 3.012426 1.543084 2.587764 0.000000 3.271862 3.378863 3.151586 2.477715 2.893098 2.537245 2.560418 1.409031 1.530968 0.000000 4.356950 3.141474 4.666410 4.871188 3.899761 2.557673 4.372219 1.443157 3.904302 2.473856 0.000000 5.363529 4.439988 5.539958 5.100957 5.058413 3.882834 5.252435 2.498202 4.402863 2.874299 1.442523 0.000000 4.518684 4.573988 4.308068 2.883680 4.308939 3.840843 3.853174 2.444805 2.526935 1.424731 2.833330 2.461767 0.000000 5.396723 4.997937 5.354843 4.239848 5.186820 4.351611 5.005383 2.834373 3.826774 2.455482 2.461663 1.428874 1.394870 0.000000 6.650263 5.497672 6.901280 6.525575 6.374521 5.074610 6.681299 3.837887 5.868771 4.340309 2.517648 1.466113 3.811078 2.532979 0.000000 4.983187 3.228237 5.443073 6.150778 4.464129 2.946156 5.258766 2.521091 5.108634 3.803912 1.447899 2.486303 4.280466 3.780886 2.868376 0.000000 7.033902 5.518675 7.418460 7.505287 6.695019 5.246088 7.257240 4.332577 6.700719 5.190589 2.889521 2.508851 4.970263 3.830914 1.442064 2.462926 0.000000 6.277706 4.503812 6.748943 7.309540 5.839145 4.326769 6.611094 3.787265 6.346924 4.942857 2.469191 2.864050 5.128375 4.291780 2.489531 1.381532 1.443117 0.000000 7.788051 6.822847 7.966648 7.211587 7.594050 6.385267 7.745825 5.041905 6.746230 5.265107 3.844963 2.544702 4.397717 3.003006 1.429977 4.297012 2.459286 3.780489 0.000000 8.406162 6.839914 8.814113 8.872307 8.099295 6.635555 8.685708 5.761823 8.110487 6.591785 4.318840 3.819641 6.260992 5.018579 2.486748 3.763768 1.429402 2.496661 2.823850 0.000000 9.020283 7.903408 9.254567 8.603870 8.829835 7.541996 9.071949 6.288299 8.124695 6.628164 4.986253 3.825711 5.798860 4.404311 2.469226 5.131725 2.833693 4.276790 1.401619 2.439121 0.000000 9.301857 7.916923 9.640040 9.359462 9.059497 7.656434 9.497410 6.599197 8.736913 7.207814 5.184999 4.334471 6.612004 5.254948 2.868797 4.922826 2.460294 3.779015 2.453602 1.399013 1.424961 0.000000 2.132924 2.606277 2.749612 4.614046 1.112907 2.178737 2.181104 3.501921 3.495189 3.948135 4.721964 5.984167 5.372323 6.218044 7.236038 5.040001 7.406034 6.401259 8.514833 8.778020 9.703699 9.827245 0.000000 2.687754 2.135689 4.039996 5.279806 2.178052 1.110822 3.489354 2.175066 3.943582 3.367850 2.751305 4.145384 4.555217 4.853757 5.137258 2.690224 5.067022 3.987583 6.506112 6.381610 7.548513 7.500974 2.558454 0.000000 2.651710 4.023297 2.066637 2.757945 2.180540 3.503596 1.101554 3.988387 2.173985 3.492809 5.431006 6.275129 4.682320 5.925018 7.717502 6.308202 8.320441 7.668098 8.743409 9.749755 10.086878 10.547648 2.505569 4.331314 0.000000 2.625524 4.635442 3.390892 2.058763 2.891340 3.590297 2.171202 3.196491 1.103628 2.162868 4.442343 4.852660 2.911214 4.194416 6.287131 5.650320 7.159386 6.855437 7.091888 8.546793 8.467450 9.125579 3.866176 4.330349 2.412090 0.000000 5.023353 5.409491 4.617264 2.548723 4.901264 4.701663 4.160050 3.423746 2.674920 2.166386 3.927008 3.456599 1.094253 2.169766 4.700211 5.373769 5.951494 6.200234 5.056277 7.182608 6.444374 7.398150 5.957844 5.483828 4.804937 2.895604 0.000000 6.380313 6.055384 6.279640 4.863218 6.238416 5.444979 5.958973 3.927749 4.671501 3.434888 3.460733 2.192095 2.145063 1.093783 2.771672 4.672171 4.201871 4.954569 2.677657 5.171353 4.024081 5.110661 7.283468 5.930492 6.823669 4.951720 2.479079 0.000000 4.697387 2.672045 5.201678 6.357585 4.064235 2.565177 5.061183 2.750111 5.232812 4.150784 2.200602 3.475072 4.917852 4.656438 3.960794 1.093237 3.446888 2.138446 5.389034 4.633726 6.191548 5.881582 4.425866 2.095771 6.061727 5.796598 5.991324 5.621458 0.000000 0.990364 4.005548 4.490945 5.179010 2.031529 2.695695 3.276485 3.504099 3.753748 3.924202 4.494364 5.585378 5.131262 5.824284 6.742489 4.869104 6.953556 6.096267 7.934535 8.267299 9.081379 9.235809 2.412145 2.463266 3.561795 3.533971 5.744124 6.818861 4.481025 0.000000 4.027334 0.992975 3.242233 5.483578 2.741833 2.064764 3.561562 3.286299 4.539832 4.273676 3.948853 5.312359 5.523736 5.947787 6.288384 3.769498 6.145404 4.983120 7.654334 7.406061 8.672009 8.568551 2.464009 2.333318 4.348750 5.295385 6.349234 7.013696 2.969504 4.096265 0.000000 3.885263 1.872819 1.003931 3.348087 2.491667 2.474193 2.029903 2.947398 2.887439 3.086405 4.065106 5.045488 4.257833 5.090009 6.318051 4.676226 6.699752 5.953930 7.458812 8.069056 8.683894 8.960675 2.714901 3.500824 2.861898 3.882958 4.770117 6.062177 4.385531 4.497985 2.435518 0.000000 4.581137 4.338666 2.130901 0.998637 3.832006 4.213579 2.414973 3.817458 1.978375 2.815824 4.967344 5.307749 3.351397 4.592803 6.702511 6.139484 7.589518 7.311112 7.453484 8.953003 8.815952 9.499048 4.493017 5.302054 2.800137 2.834670 3.177598 5.260173 6.264723 5.501236 5.080509 2.746475 0.000000 6.928445 4.987811 7.457680 8.264895 6.466696 4.953855 7.369751 4.673450 7.259958 5.917538 3.464628 3.960574 6.198093 5.388161 3.473445 2.154148 2.188107 1.096683 4.644989 2.706822 4.894618 4.101625 6.886893 4.456381 8.408318 7.774202 7.276818 6.035625 2.466832 6.632536 5.284388 6.605846 8.215092 0.000000 7.845964 7.154718 7.922654 6.810105 7.706448 6.649641 7.669057 5.199144 6.509647 5.123996 4.221725 2.790781 4.024076 2.686688 2.193342 4.966015 3.459252 4.675899 1.093911 3.917390 2.150517 3.434544 8.694366 6.902841 8.607993 6.797099 4.476221 1.997674 6.047132 8.102290 8.050620 7.532558 7.124873 5.616308 0.000000 8.868371 7.140814 9.343154 9.654674 8.530553 7.030082 9.248129 6.354510 8.818989 7.329361 4.934592 4.687173 7.148762 5.974194 3.472104 4.085874 2.180110 2.708255 3.920366 1.096577 3.439258 2.170636 9.104304 6.650744 10.312590 9.273955 8.117041 6.212467 4.764864 8.633726 7.582548 8.537342 9.686198 2.454645 5.013961 0.000000 9.899085 8.896264 10.088919 9.228742 9.750882 8.516736 9.902399 7.202448 8.858475 7.402865 5.962381 4.707869 6.432561 5.052287 3.457476 6.202797 3.929253 5.372349 2.165548 3.430032 1.095560 2.186541 10.661204 8.566470 10.891081 9.159603 6.942090 4.464284 7.270967 9.997969 9.694470 9.566378 9.476427 5.972777 2.467680 4.344005 0.000000 10.347295 8.915220 10.705372 10.445484 10.114118 8.693177 10.581583 7.676208 9.832178 8.303041 6.252918 5.429784 7.693007 6.326473 3.964070 5.894301 3.455300 4.665152 3.442775 2.170732 2.189227 1.095313 10.857087 8.490390 11.634548 10.213556 8.455294 6.119850 6.799227 10.242987 9.528276 10.004879 10.576467 4.801792 4.330894 2.509466 2.517164 0.000000 C18H16O4 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 0 280.19019999999983 AuxInfo=1/0/N:22,21,20,19,18,16,14,13,17,15,12,11,10,8,9,6,7,5,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:38OOOOCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s3s5;s6;s4s7;s8s9;s8;s11;s10;s12s13;s12;s11;s15;s16s17;s15;s17;s19;s20s21;s5;s6;s7;s9;s13;s14;s16;s1;s2;s3;s4;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6660435 0.1668816 0.1458009 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= 13530 NPrTT= 69888 LenC2= 11867 LenP2D= 38444. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.78D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 243 244 244 244 244 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -994.848426007690 -994.914607132647 -0.066181124957 -995.126099922441 -0.211492789794 -995.145998134347 -0.019898211906 -995.151568441714 -0.005570307367 -995.154140252403 -0.002571810689 -995.154170844880 -0.000030592477 -995.154179633998 -0.000008789118 -995.154245807866 -0.000066173868 -995.154245594292 0.000000213574 -995.154246230932 -0.000000636640 -995.154246416585 -0.000000185652 -995.154246429199 -0.000000012614 -995.154246430108 -0.000000000909 -995.154246430215 -0.000000000107 -995.154246430253 -0.000000000038 -995.154246430257 -0.000000000005 -995.154246430 17 9.903282241731e+02 -5.843204081685e+03 2.097487907369e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516430483. IVT= 214090 IEndB= 214090 NGot= 2818572288 MDV= 2310238818 LenX= 2310238818 LenY= 2310174873 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= 31878 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= 2818571652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516227698. 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= 31878 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= 1.36D-14 1.00D-09 XBig12= 8.84D+02 2.00D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.36D-14 1.00D-09 XBig12= 1.67D+02 1.61D+00. 114 vectors produced by pass 2 Test12= 1.36D-14 1.00D-09 XBig12= 8.59D-01 6.60D-02. 114 vectors produced by pass 3 Test12= 1.36D-14 1.00D-09 XBig12= 6.31D-04 1.50D-03. 89 vectors produced by pass 4 Test12= 1.36D-14 1.00D-09 XBig12= 1.13D-07 2.35D-05. 10 vectors produced by pass 5 Test12= 1.36D-14 1.00D-09 XBig12= 1.15D-11 2.47D-07. 2 vectors produced by pass 6 Test12= 1.36D-14 1.00D-09 XBig12= 4.57D-15 6.58D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 557 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 220.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 334.960 -4.964 214.218 -2.573 3.924 110.934 621.555 -23.983 473.863 -8.632 16.320 189.843 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3257.600S 2017-08-31T02:28:44.000+02:00 -18.79963 -18.78516 -18.75844 -18.74506 -9.98383 -9.97717 -9.95652 -9.94769 -9.92438 -9.92362 -9.92309 -9.92272 -9.92026 -9.91767 -9.91181 -9.91110 -9.91088 -9.91067 -9.91007 -9.90967 -9.90907 -9.90328 -0.96681 -0.95060 -0.93446 -0.90649 -0.80853 -0.78158 -0.74397 -0.73399 -0.70118 -0.69732 -0.66836 -0.66235 -0.64724 -0.59005 -0.58064 -0.57186 -0.55189 -0.54329 -0.51616 -0.49816 -0.48814 -0.48082 -0.47249 -0.46388 -0.43977 -0.43443 -0.42847 -0.41791 -0.41060 -0.39779 -0.38788 -0.38628 -0.38006 -0.37592 -0.36827 -0.36229 -0.35909 -0.35269 -0.34073 -0.32347 -0.32162 -0.31926 -0.31061 -0.30060 -0.29766 -0.28683 -0.28352 -0.26709 -0.25917 -0.25400 -0.24234 -0.23692 -0.23121 -0.21163 -0.20506 -0.19752 -0.07833 -0.06925 -0.03857 -0.01892 0.00136 0.01924 0.02670 0.05909 0.07736 0.08812 0.09668 0.09784 0.10158 0.11260 0.11509 0.12544 0.12802 0.12952 0.13409 0.13663 0.14451 0.14583 0.15376 0.16579 0.16652 0.17175 0.18026 0.18802 0.19225 0.20400 0.21027 0.21834 0.22307 0.22827 0.23186 0.23614 0.23922 0.24828 0.25907 0.26603 0.27843 0.28467 0.28857 0.29613 0.30804 0.30866 0.32103 0.32350 0.33014 0.33675 0.33998 0.34052 0.34780 0.35146 0.36247 0.36300 0.36607 0.37315 0.37888 0.38148 0.38336 0.39269 0.39344 0.39786 0.40217 0.40382 0.40718 0.42100 0.42124 0.42776 0.43538 0.43721 0.45535 0.45741 0.46734 0.47832 0.49494 0.50093 0.50639 0.51340 0.52919 0.53590 0.54354 0.55772 0.56983 0.57945 0.59242 0.60072 0.60511 0.62251 0.62711 0.63705 0.63874 0.65580 0.65739 0.66539 0.67598 0.69161 0.70684 0.71865 0.74176 0.77108 0.79052 0.80519 0.82553 0.82805 0.83162 0.84188 0.85991 0.87856 0.88611 0.89696 0.91477 0.93517 0.94294 0.95219 0.95833 0.96018 0.97770 0.98662 0.99374 1.00152 1.01261 1.02558 1.02974 1.04191 1.05463 1.06972 1.09846 1.11861 1.13676 1.14065 1.15480 1.16834 1.19343 1.21465 1.22286 1.26000 1.26309 1.27481 1.30069 1.33096 1.36832 1.38049 1.42108 1.44496 1.46436 1.52049 1.67350 1.71063 1.74967 1.76640 22.26319 22.45309 22.50116 22.52162 22.56922 22.58448 22.59610 22.61379 22.63845 22.64574 22.66993 22.68564 22.71183 22.75712 22.76701 22.78591 22.78694 22.83840 41.47411 41.49834 41.53300 41.54281 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 O O O O 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 -0.433509 -0.455175 -0.481952 -0.446558 -0.217877 -0.365201 -0.207393 0.180792 -0.170103 0.223958 0.214571 0.278054 -0.390263 -0.426315 0.160809 -0.408054 0.440332 -0.516592 -0.348754 -0.441585 -0.259091 -0.251209 0.224504 0.229634 0.269566 0.270088 0.272071 0.226379 0.240073 0.346087 0.352357 0.373564 0.359898 0.232730 0.223700 0.241823 0.228548 0.230092 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 O O O O C C C C C C C C C C C C C C C C C C -0.087422 -0.102818 -0.108388 -0.086660 0.006627 -0.135567 0.062173 0.180792 0.099985 0.223958 0.214571 0.278054 -0.118192 -0.199936 0.160809 -0.167981 0.440332 -0.283862 -0.125055 -0.199762 -0.030544 -0.021116 0.00000 7.83417121e-01 -1.98583105e+00 5.77715026e-01 3.34959655e+02 -4.96390420e+00 2.14218138e+02 -2.57287968e+00 3.92384427e+00 1.10933522e+02 -9.4578 -2.3635 -0.0009 -0.0006 -0.0003 11.0517 43.7930 54.2724 81.3144 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 43.6971 54.2504 81.3132 111.7185 136.7213 140.9421 173.5419 201.6280 219.4455 226.5456 240.1252 266.1618 279.7886 283.0655 310.9048 330.7241 354.3721 385.5992 409.9017 433.0282 451.8297 480.0583 490.4544 492.1435 525.5828 534.1557 538.8797 546.1711 567.2871 583.0421 604.5716 645.1585 668.8624 694.6468 726.7388 747.5779 759.1861 764.1334 800.6294 815.6088 825.2735 845.3247 853.1781 862.5547 876.6658 888.7616 909.2807 930.5975 954.8415 969.6310 974.6841 982.0714 992.6552 1006.4492 1014.0341 1036.7720 1046.4043 1069.6357 1091.3990 1131.0564 1157.3128 1171.6622 1177.9264 1180.6136 1205.9617 1207.7662 1226.8516 1237.9210 1241.5757 1248.6844 1268.8904 1289.7610 1292.7049 1301.6737 1324.0988 1350.2243 1351.8932 1368.4762 1385.1455 1390.6461 1400.0412 1405.2145 1419.9019 1426.8996 1448.1579 1463.8042 1500.5143 1532.1599 1580.2977 1602.2679 1619.2147 1629.0627 2944.7740 2959.6322 3043.8209 3076.1879 3121.9301 3124.7641 3133.9451 3144.1056 3153.2371 3164.2148 3165.0888 3170.1822 3321.5567 3449.3697 3531.5709 3563.9572 5.6450 4.8729 6.0391 3.9463 5.9370 6.1171 5.4927 6.3977 3.5403 3.4980 1.4247 5.1120 5.9851 4.9660 1.0787 5.0944 4.5836 6.2066 3.4735 4.6585 4.7449 4.3388 4.7994 4.4966 4.2065 2.2537 4.4844 2.1061 3.7084 3.2775 4.8034 3.2285 4.5468 1.5032 2.3712 3.1900 3.4324 1.5583 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