Gaussian 09 GINC-KIMIK2031 CBGUSER 000036723 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 191.59209999999996 0 1 AuxInfo=1/0/N:14,13,12,11,10,9,8,6,4,2,7,3,5,1/rA:41ClCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s2;s2;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22349.inp" -scrdir="/scratch/" chk=000036723.chk nprocshared=4 mem=7GB #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 000036723 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 35 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 2 2 3 3 3 4 4 4 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 14 14 14 5 3 4 15 16 5 17 18 6 19 20 7 21 8 22 23 9 24 25 10 26 27 11 28 29 12 30 31 13 32 33 14 34 35 36 37 38 39 40 41 1.7925 1.5334 1.5314 1.0956 1.0957 1.5381 1.0979 1.0979 1.5298 1.0967 1.0968 1.536 1.0961 1.5305 1.0967 1.0968 1.5339 1.0977 1.097 1.5304 1.0965 1.0968 1.5294 1.0968 1.0961 1.5301 1.0972 1.0972 1.5205 1.0962 1.0962 1.5208 1.0965 1.0967 1.0947 1.0947 1.0945 1.0945 1.0946 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A73 A74 A75 A76 A77 A78 3 3 3 4 4 15 2 2 2 5 5 17 2 2 2 6 6 19 1 1 1 3 3 7 4 4 4 8 8 22 5 5 5 9 9 24 6 6 6 10 10 26 7 7 7 11 11 28 8 8 8 12 12 30 9 9 9 13 13 32 10 10 10 14 14 34 11 11 11 36 36 37 12 12 12 39 39 40 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 4 15 16 15 16 16 5 17 18 17 18 18 6 19 20 19 20 20 3 7 21 7 21 21 8 22 23 22 23 23 9 24 25 24 25 25 10 26 27 26 27 27 11 28 29 28 29 29 12 30 31 30 31 31 13 32 33 32 33 33 14 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 111.0331 110.3529 109.9341 109.2371 108.9163 107.2784 115.4187 109.0316 108.7508 109.0476 108.164 106.0177 111.3362 109.6251 109.5159 109.6563 109.4355 107.1785 110.307 110.8328 105.7594 113.04 107.4251 109.1514 111.3178 109.6251 109.505 109.6451 109.4915 107.1632 113.1093 108.938 110.4635 107.7551 109.6823 106.648 111.2069 109.7298 109.6474 109.5915 109.3805 107.197 111.1805 109.4215 110.0932 109.6449 109.252 107.1611 113.347 109.0819 109.4287 109.088 108.9418 106.741 111.4893 109.8543 109.8867 109.2342 109.0392 107.2354 113.5516 109.3192 109.3075 108.964 108.6579 106.8204 111.0049 110.9818 110.2564 108.3125 108.0843 108.0958 110.8874 110.8583 110.3551 108.2918 108.1724 108.1788 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 15 15 15 16 16 16 3 3 3 15 15 15 16 16 16 2 2 2 17 17 17 18 18 18 2 2 2 19 19 19 20 20 20 1 1 1 3 3 3 21 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 9 9 9 32 32 32 33 33 33 10 10 10 34 34 34 35 35 35 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 5 17 18 5 17 18 5 17 18 6 19 20 6 19 20 6 19 20 1 7 21 1 7 21 1 7 21 8 22 23 8 22 23 8 22 23 9 24 25 9 24 25 9 24 25 10 26 27 10 26 27 10 26 27 11 28 29 11 28 29 11 28 29 12 30 31 12 30 31 12 30 31 13 32 33 13 32 33 13 32 33 14 34 35 14 34 35 14 34 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 177.0248 -59.8716 55.301 -61.7001 61.4035 176.5762 56.4329 179.5364 -65.2909 -178.1295 60.3581 -56.9683 59.9426 -61.5698 -178.8962 -56.9376 -178.45 64.2236 65.13 -59.583 179.9438 -57.9651 177.3219 56.8487 -172.8314 62.4556 -58.0175 178.6473 -59.8665 57.4351 -59.8585 61.6277 178.9293 57.4391 178.9253 -63.7731 75.9112 -164.2907 -47.462 -159.6622 -39.8641 76.9646 -40.178 79.6201 -163.5512 -178.6689 59.9146 -57.5728 59.8565 -61.56 -179.0474 -57.4488 -178.8654 63.6473 -179.2571 59.4833 -58.0405 60.269 -60.9906 -178.5143 -55.454 -176.7136 65.7626 178.7489 -59.5014 56.9356 -59.7538 61.9959 178.4329 57.4964 179.2461 -64.3169 -178.1286 60.6345 -57.1157 -56.9999 -178.2367 64.013 60.1632 -61.0736 -178.8239 177.0617 -61.0364 55.562 55.3154 177.2173 -66.1843 -60.8533 61.0486 177.647 60.3234 -60.1882 -179.9321 -178.0793 61.409 -58.3349 -61.1828 178.3055 58.5616 -60.2384 60.0862 179.9185 177.6624 -62.013 57.8193 61.6234 -178.052 -58.2197 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 236 246 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 48579 LenC2= 8292 LenP2D= 25562. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.34D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00100 0.00288 0.00297 0.00326 0.00351 0.00364 0.00367 0.00368 0.00380 0.00441 0.00481 0.00494 0.03016 0.03314 0.03453 0.03456 0.03461 0.03476 0.03516 0.03539 0.03549 0.03565 0.03587 0.04654 0.04752 0.04802 0.04812 0.04813 0.04823 0.04827 0.04849 0.04869 0.04889 0.05485 0.05538 0.05548 0.05595 0.05617 0.08239 0.08329 0.08358 0.08427 0.08429 0.08458 0.08469 0.08486 0.08495 0.08984 0.10477 0.12099 0.12183 0.12252 0.12264 0.12276 0.12289 0.12298 0.12310 0.12459 0.12569 0.15293 0.15945 0.15999 0.16006 0.16008 0.16015 0.16182 0.17917 0.20988 0.21877 0.21906 0.21908 0.21910 0.21968 0.22013 0.22264 0.22704 0.23498 0.24722 0.28396 0.29110 0.29129 0.29313 0.29376 0.29401 0.29430 0.29498 0.29919 0.30323 0.31764 0.32954 0.33853 0.33930 0.33980 0.33986 0.34002 0.34023 0.34038 0.34042 0.34043 0.34046 0.34054 0.34063 0.34066 0.34092 0.34099 0.34114 0.34128 0.34155 0.34224 0.34274 0.34287 0.34292 0.34292 0.34319 0.34329 0.34601 0.39186 RFO step: Lambda=-6.31718322D-09. 1 2 3 0.00162667 0.00000190 0.00000000 0.00000163 0.00000000 0.00000000 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 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 A73 A74 A75 A76 A77 A78 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 3.65634 2.91845 2.92002 2.09351 2.09468 2.90292 2.09213 2.10204 2.91985 2.09791 2.09910 2.89837 2.08683 2.92036 2.09762 2.09819 2.91630 2.10253 2.09056 2.92023 2.09817 2.09851 2.92084 2.09837 2.09282 2.92118 2.09819 2.09832 2.91742 2.09607 2.09693 2.91788 2.09651 2.09630 2.09087 2.09040 2.08907 2.09099 2.09107 2.08944 1.95875 1.90043 1.92131 1.91230 1.90433 1.86432 2.02394 1.90911 1.90733 1.89500 1.86312 1.85803 1.97498 1.90532 1.91235 1.90618 1.90671 1.85441 1.88821 1.89480 1.77240 2.02432 1.92893 1.93705 1.97764 1.90573 1.90811 1.90745 1.90697 1.85387 1.99850 1.86387 1.91142 1.90825 1.91733 1.85871 1.97861 1.90668 1.90747 1.90638 1.90683 1.85372 1.96757 1.91110 1.90193 1.90768 1.91274 1.85970 1.97830 1.90774 1.90857 1.90579 1.90587 1.85341 1.96788 1.90430 1.91050 1.91080 1.91155 1.85541 1.97260 1.90504 1.90485 1.91178 1.91186 1.85392 1.93773 1.93621 1.94589 1.87800 1.88152 1.88175 1.93701 1.93675 1.94709 1.87755 1.88122 1.88141 -3.06603 -0.91655 1.11125 -0.94582 1.20366 -3.05172 1.09250 -3.04121 -1.01341 -3.13826 1.01829 -1.00585 1.03153 -1.09511 -3.11925 -1.00393 -3.13057 1.12848 1.18310 -0.94974 3.10934 -0.97376 -3.10660 0.95249 -2.97057 1.17977 -1.04432 -3.13711 -1.00675 1.01460 -1.01095 1.11941 3.14076 1.01053 3.14088 -1.12095 1.16252 -3.00579 -0.99975 -2.99131 -0.87643 1.12961 -0.77125 1.34363 -2.93352 3.13553 1.00518 -1.01616 1.00613 -1.12422 3.13762 -1.01554 3.13730 1.11595 3.12239 0.99469 -1.03318 1.03212 -1.09557 -3.12344 -1.00169 -3.12938 1.12593 3.14006 -1.01299 1.00920 -1.01262 1.11752 3.13971 1.00821 3.13835 -1.12265 3.13820 1.01116 -1.01256 -1.01536 3.14078 1.11706 1.01669 -1.11035 -3.13407 3.13773 -1.01345 1.00577 1.00650 3.13850 -1.12546 -1.01310 1.11890 3.13812 1.04415 -1.04322 -3.14076 -3.11567 1.08014 -1.01740 -1.08768 3.10813 1.01059 -1.04882 1.03787 3.13615 3.10614 -1.09035 1.00793 1.07921 -3.11729 -1.01901 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00021 0.00010 0.00039 0.00039 0.00036 0.00039 0.00040 0.00037 0.00037 0.00038 0.00035 -0.00013 -0.00014 -0.00018 -0.00019 -0.00020 -0.00024 -0.00009 -0.00011 -0.00015 0.00025 0.00024 0.00026 0.00024 0.00024 0.00026 0.00026 0.00026 0.00028 -0.00007 -0.00010 -0.00010 -0.00005 -0.00008 -0.00008 -0.00004 -0.00007 -0.00008 0.00034 0.00033 0.00034 0.00034 0.00033 0.00034 0.00032 0.00031 0.00032 0.00002 0.00002 0.00002 0.00008 0.00008 0.00008 0.00005 0.00005 0.00005 0.00019 0.00021 0.00020 0.00017 0.00019 0.00018 0.00021 0.00023 0.00022 -0.00006 -0.00007 -0.00007 -0.00005 -0.00005 -0.00006 -0.00006 -0.00007 -0.00007 0.00025 0.00025 0.00024 0.00023 0.00023 0.00023 0.00023 0.00023 0.00023 0.00003 -0.00002 -0.00004 0.00002 0.00001 0.00001 0.00000 0.00001 -0.00006 0.00003 0.00002 0.00006 0.00000 -0.00005 0.00002 0.00002 -0.00007 0.00001 0.00000 -0.00001 0.00003 0.00002 -0.00002 0.00002 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00002 -0.00006 -0.00001 0.00001 0.00006 -0.00002 -0.00003 0.00000 0.00006 -0.00001 -0.00001 0.00002 0.00001 -0.00008 -0.00003 0.00004 0.00001 -0.00006 0.00004 0.00001 0.00003 0.00001 0.00001 0.00001 0.00002 -0.00008 0.00005 -0.00016 -0.00005 0.00007 0.00006 0.00003 0.00008 -0.00003 0.00003 0.00000 -0.00002 -0.00006 0.00001 0.00002 -0.00002 -0.00002 0.00003 -0.00003 -0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00002 0.00003 -0.00006 -0.00003 0.00001 -0.00003 0.00002 0.00003 0.00000 -0.00003 0.00000 0.00003 -0.00003 0.00001 0.00001 -0.00003 -0.00002 0.00005 -0.00001 0.00001 0.00000 0.00061 0.00058 0.00061 0.00062 0.00058 0.00062 0.00056 0.00053 0.00056 0.00042 0.00036 0.00046 0.00041 0.00035 0.00046 0.00047 0.00041 0.00051 0.00017 0.00018 0.00018 0.00018 0.00019 0.00020 0.00021 0.00023 0.00023 0.00109 0.00112 0.00104 0.00113 0.00116 0.00108 0.00105 0.00109 0.00101 -0.00033 -0.00033 -0.00041 -0.00038 -0.00038 -0.00046 -0.00037 -0.00037 -0.00045 0.00071 0.00068 0.00076 0.00067 0.00064 0.00072 0.00075 0.00072 0.00080 -0.00018 -0.00018 -0.00015 -0.00006 -0.00005 -0.00002 -0.00017 -0.00016 -0.00013 0.00066 0.00066 0.00066 0.00068 0.00067 0.00067 0.00059 0.00058 0.00058 -0.00007 -0.00010 -0.00004 -0.00005 -0.00008 -0.00002 -0.00008 -0.00011 -0.00005 0.00031 0.00032 0.00031 0.00029 0.00031 0.00030 0.00032 0.00033 0.00032 -0.00037 -0.00032 -0.00035 -0.00033 -0.00028 -0.00032 -0.00037 -0.00032 -0.00036 0.00042 0.00038 0.00039 0.00041 0.00037 0.00039 0.00038 0.00034 0.00036 3.65638 2.91843 2.91998 2.09354 2.09469 2.90293 2.09213 2.10205 2.91980 2.09794 2.09912 2.89842 2.08684 2.92031 2.09765 2.09821 2.91624 2.10254 2.09056 2.92022 2.09820 2.09853 2.92082 2.09839 2.09282 2.92119 2.09820 2.09833 2.91740 2.09609 2.09695 2.91789 2.09651 2.09630 2.09088 2.09041 2.08907 2.09100 2.09108 2.08943 1.95876 1.90043 1.92134 1.91230 1.90435 1.86427 2.02393 1.90912 1.90739 1.89497 1.86309 1.85803 1.97503 1.90531 1.91234 1.90620 1.90672 1.85434 1.88819 1.89484 1.77241 2.02426 1.92898 1.93706 1.97766 1.90574 1.90812 1.90745 1.90699 1.85379 1.99855 1.86370 1.91136 1.90832 1.91739 1.85874 1.97869 1.90665 1.90750 1.90638 1.90681 1.85365 1.96759 1.91112 1.90191 1.90766 1.91277 1.85967 1.97829 1.90776 1.90858 1.90578 1.90588 1.85340 1.96788 1.90432 1.91048 1.91081 1.91158 1.85535 1.97257 1.90505 1.90482 1.91180 1.91189 1.85392 1.93770 1.93621 1.94592 1.87798 1.88153 1.88177 1.93699 1.93672 1.94714 1.87754 1.88123 1.88141 -3.06542 -0.91597 1.11186 -0.94521 1.20425 -3.05111 1.09306 -3.04068 -1.01284 -3.13784 1.01865 -1.00539 1.03194 -1.09476 -3.11880 -1.00346 -3.13016 1.12899 1.18326 -0.94956 3.10953 -0.97358 -3.10641 0.95268 -2.97036 1.18000 -1.04409 -3.13602 -1.00563 1.01564 -1.00982 1.12057 -3.14135 1.01158 -3.14121 -1.11995 1.16219 -3.00612 -1.00016 -2.99169 -0.87682 1.12915 -0.77162 1.34326 -2.93396 3.13624 1.00586 -1.01541 1.00680 -1.12357 3.13834 -1.01479 3.13802 1.11675 3.12220 0.99451 -1.03333 1.03206 -1.09562 -3.12346 -1.00186 -3.12955 1.12580 3.14072 -1.01233 1.00986 -1.01194 1.11819 3.14038 1.00879 3.13893 -1.12207 3.13813 1.01106 -1.01260 -1.01541 3.14070 1.11704 1.01662 -1.11046 -3.13411 3.13804 -1.01313 1.00608 1.00680 3.13881 -1.12516 -1.01278 1.11923 3.13845 1.04379 -1.04354 -3.14112 -3.11600 1.07986 -1.01771 -1.08805 3.10781 1.01023 -1.04840 1.03825 3.13654 3.10656 -1.08998 1.00831 1.07959 -3.11695 -1.01865 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.008533 0.001627 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.539057e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 2 2 3 3 3 4 4 4 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 14 14 14 5 3 4 15 16 5 17 18 6 19 20 7 21 8 22 23 9 24 25 10 26 27 11 28 29 12 30 31 13 32 33 14 34 35 36 37 38 39 40 41 1.9349 1.5444 1.5452 1.1078 1.1085 1.5362 1.1071 1.1124 1.5451 1.1102 1.1108 1.5337 1.1043 1.5454 1.11 1.1103 1.5432 1.1126 1.1063 1.5453 1.1103 1.1105 1.5456 1.1104 1.1075 1.5458 1.1103 1.1104 1.5438 1.1092 1.1097 1.5441 1.1094 1.1093 1.1064 1.1062 1.1055 1.1065 1.1065 1.1057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A73 A74 A75 A76 A77 A78 3 3 3 4 4 15 2 2 2 5 5 17 2 2 2 6 6 19 1 1 1 3 3 7 4 4 4 8 8 22 5 5 5 9 9 24 6 6 6 10 10 26 7 7 7 11 11 28 8 8 8 12 12 30 9 9 9 13 13 32 10 10 10 14 14 34 11 11 11 36 36 37 12 12 12 39 39 40 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 4 15 16 15 16 16 5 17 18 17 18 18 6 19 20 19 20 20 3 7 21 7 21 21 8 22 23 22 23 23 9 24 25 24 25 25 10 26 27 26 27 27 11 28 29 28 29 29 12 30 31 30 31 31 13 32 33 32 33 33 14 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 112.2283 108.8866 110.0832 109.5666 109.1099 106.8179 115.9633 109.384 109.2821 108.5752 106.749 106.4573 113.1579 109.1668 109.5694 109.216 109.2464 106.2501 108.1867 108.5642 101.5511 115.985 110.5198 110.9848 113.3102 109.1903 109.3265 109.2886 109.2614 106.2187 114.5058 106.7917 109.5161 109.3349 109.855 106.4962 113.3661 109.2446 109.2899 109.2277 109.2531 106.2103 112.7337 109.4981 108.9724 109.302 109.5918 106.553 113.3482 109.3055 109.3527 109.1937 109.1985 106.1928 112.7513 109.1084 109.4633 109.4807 109.5239 106.3069 113.0218 109.1509 109.1396 109.5369 109.5415 106.2217 111.0238 110.9364 111.4914 107.6016 107.8029 107.8166 110.9826 110.9674 111.5603 107.5758 107.786 107.7967 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 15 15 15 16 16 16 3 3 3 15 15 15 16 16 16 2 2 2 17 17 17 18 18 18 2 2 2 19 19 19 20 20 20 1 1 1 3 3 3 21 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 9 9 9 32 32 32 33 33 33 10 10 10 34 34 34 35 35 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 5 17 18 5 17 18 5 17 18 6 19 20 6 19 20 6 19 20 1 7 21 1 7 21 1 7 21 8 22 23 8 22 23 8 22 23 9 24 25 9 24 25 9 24 25 10 26 27 10 26 27 10 26 27 11 28 29 11 28 29 11 28 29 12 30 31 12 30 31 12 30 31 13 32 33 13 32 33 13 32 33 14 34 35 14 34 35 14 34 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 -175.6706 -52.5143 63.6701 -54.1916 68.9648 -174.8508 62.5954 -174.2483 -58.0638 -179.8092 58.3436 -57.6312 59.102 -62.7452 -178.72 -57.5209 -179.3682 64.657 67.7866 -54.4164 178.1523 -55.7922 -177.9951 54.5735 -170.201 67.596 -59.8353 -179.7429 -57.6824 58.1324 -57.9232 64.1373 -180.0479 57.8989 -180.0406 -64.2257 66.6076 -172.219 -57.2814 -171.3893 -50.2159 64.7217 -44.1891 76.9843 -168.0781 179.6526 57.5929 -58.2218 57.647 -64.4128 179.7726 -58.1864 179.7538 63.9392 178.8995 56.9918 -59.1967 59.1362 -62.7715 -178.96 -57.3927 -179.3004 64.5111 179.912 -58.0398 57.823 -58.0188 64.0294 179.8922 57.7659 179.8141 -64.3231 179.8056 57.9352 -58.0156 -58.176 179.9536 64.0028 58.2522 -63.6181 -179.5689 179.7788 -58.0666 57.6264 57.6683 179.8229 -64.4841 -58.0464 64.1083 179.8012 59.8254 -59.7724 -179.9525 -178.5147 61.8875 -58.2926 -62.3193 178.0829 57.9027 -60.0929 59.4657 179.688 177.9689 -62.4724 57.7499 61.8341 -178.6073 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 191.59209999999996 AuxInfo=1/0/N:14,13,12,11,10,9,8,6,4,2,7,3,5,1/rA:41ClCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s2;s2;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 0.74380 1.22407 0.97370 1.01187 1.07639 0.93277 1.80261 1.79834 1.78799 0.22754 0.22788 0.22856 0.91923 0.86510 0.73559 0.97184 0.88402 0.63304 1.17424 0.81420 0.72381 0.60751 0.86526 0.91335 0.90153 0.04565 0.18318 0.15661 1.17428 0.81415 0.72384 0.61039 0.85292 0.92270 0.89295 0.01608 0.21301 0.16701 1.17426 0.81419 0.72435 0.60768 0.87066 0.91100 0.89264 0.04875 0.18720 0.15819 1.17442 0.81393 0.72026 0.77636 0.93095 0.87727 0.77236 0.15229 0.14649 0.06212 1.17426 0.81419 0.72495 0.60392 0.87105 0.90913 0.89374 0.05860 0.18730 0.16083 1.17427 0.81419 0.72556 0.59647 0.88514 0.85695 0.93162 0.08707 0.06029 0.24598 1.17427 0.81420 0.72554 0.60135 0.87150 0.90891 0.89348 0.05886 0.18373 0.15852 1.17426 0.81419 0.72474 0.60659 0.86611 0.88236 0.92675 0.07593 0.09018 0.19423 1.17427 0.81421 0.72629 0.59617 0.87100 0.90778 0.89308 0.04654 0.17648 0.15532 1.17426 0.81426 0.72600 0.58970 0.87521 0.87670 0.92371 0.06482 0.12249 0.19879 1.17426 0.81425 0.72604 0.58813 0.86700 0.91256 0.89475 0.06364 0.17681 0.15300 1.17422 0.81433 0.72668 0.67011 0.87579 0.92384 0.92374 0.13312 0.22808 0.23142 1.17422 0.81433 0.72676 0.66926 0.90121 0.91358 0.90789 0.18332 0.21187 0.19820 0.51710 0.25954 0.52141 0.26399 0.51721 0.24929 0.51705 0.28003 0.51932 0.27791 0.51975 0.28542 0.51879 0.20777 0.51917 0.27614 0.51934 0.28241 0.51685 0.28527 0.51540 0.24723 0.51929 0.28054 0.51936 0.28412 0.51881 0.29385 0.51691 0.26604 0.51902 0.28837 0.51917 0.28762 0.51907 0.27576 0.51974 0.28488 0.51968 0.28109 0.51959 0.28160 0.51562 0.27342 0.51535 0.26944 0.51613 0.26585 0.51563 0.27259 0.51571 0.27334 0.51601 0.26683 0.3580 -1.2137 -1.7161 2.1322 -100.8493 -100.7506 -98.6627 4.8508 4.3059 -2.5943 -0.7617 -0.6631 1.4248 4.8508 4.3059 -2.5943 36.6526 -35.5477 -24.6103 24.6740 -11.8367 -23.4447 12.4089 -10.8292 -14.2162 12.9913 -10983.6156 -1112.2167 -394.2415 150.0260 41.2406 120.6413 -55.8825 57.8755 -33.2841 -2007.5994 -1851.2404 -253.6979 -19.9236 30.0502 36.4179 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 191.59209999999996 AuxInfo=1/0/N:14,13,12,11,10,9,8,6,4,2,7,3,5,1/rA:41ClCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s2;s2;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.362725 0.000000 2.821135 1.544380 0.000000 4.674926 1.545208 2.564821 0.000000 1.934854 2.611926 1.536159 3.967539 0.000000 5.655000 2.579329 3.951637 1.545121 5.189077 0.000000 2.825882 3.149592 2.603217 4.615984 1.533750 5.587033 0.000000 7.012629 3.963173 5.146529 2.581737 6.521032 1.545386 7.020505 0.000000 3.327793 4.642844 3.977174 6.134237 2.587959 7.085000 1.543241 8.541551 0.000000 8.120987 5.162041 6.496083 3.965224 7.770889 2.582734 8.117496 1.545321 9.603601 0.000000 4.702098 5.575164 5.169769 7.035990 3.958333 7.793008 2.571810 9.265483 1.545645 10.188188 0.000000 9.477925 6.509499 7.729340 5.164564 9.091647 3.966268 9.520355 2.582831 11.030048 1.545819 11.644141 0.000000 5.638918 7.023373 6.510476 8.511170 5.160266 9.290712 3.950729 10.776264 2.572564 11.693306 1.543831 13.161066 0.000000 10.635837 7.738965 9.057018 6.506535 10.347389 5.159675 10.667009 3.961589 12.142895 2.576945 12.651012 1.544076 14.152965 0.000000 2.870602 1.107838 2.172568 2.182102 2.818764 2.820413 3.386934 4.259041 4.721118 5.290873 5.686598 6.697454 7.053668 7.827468 0.000000 3.867817 1.108455 2.188479 2.176652 2.900840 2.801089 2.863451 4.245953 4.365899 5.275204 5.022277 6.684303 6.534056 7.813996 1.779485 0.000000 2.919748 2.178477 1.107110 2.747794 2.160784 4.206997 3.528721 5.213031 4.745269 6.631994 6.068948 7.754685 7.315565 9.138853 2.560935 3.097310 0.000000 3.798284 2.181053 1.112350 2.836792 2.140551 4.264646 2.882761 5.307718 4.236044 6.708343 5.298315 7.852002 6.658409 9.223672 3.089920 2.506900 1.777858 0.000000 4.667869 2.178661 2.790975 1.110167 4.215386 2.179223 5.162548 2.809564 6.614976 4.250128 7.681275 5.280436 9.095137 6.682560 2.527522 3.091556 2.513093 3.187071 0.000000 5.335022 2.184342 2.791885 1.110795 4.262176 2.180084 4.833216 2.810101 6.363240 4.254353 7.204313 5.283034 8.698069 6.688540 3.099334 2.540294 3.040867 2.608468 1.776652 0.000000 2.412229 3.553164 2.183700 4.745889 1.104305 6.090872 2.187463 7.326928 2.749563 8.656586 4.217094 9.909338 5.213529 11.224716 3.822022 3.900768 2.468298 2.476243 4.855229 4.903438 0.000000 5.381829 2.804208 4.241395 2.178775 5.300238 1.110014 5.723287 2.180283 7.136450 2.809747 7.869601 4.253639 9.311149 5.274898 2.589677 3.118841 4.426118 4.797839 2.533086 3.094903 6.258293 0.000000 5.970722 2.810002 4.244136 2.180766 5.339322 1.110316 5.429515 2.180154 6.905063 2.813655 7.405755 4.255166 8.924646 5.280119 3.150616 2.574469 4.747899 4.437267 3.095581 2.536659 6.297897 1.775782 0.000000 3.804856 3.309862 2.747888 4.586162 2.139221 5.582797 1.112611 6.924246 2.180934 8.049486 2.809555 9.393492 4.246558 10.566351 3.857928 2.842125 3.766400 2.587032 5.249016 4.551495 2.601616 5.922608 5.316036 0.000000 2.954817 2.870796 2.898632 4.368304 2.170234 5.069363 1.106279 6.573694 2.182923 7.518402 2.801422 8.984083 4.241835 10.028207 2.916901 2.383905 3.865995 3.348392 5.024161 4.739446 3.088474 5.090684 4.810685 1.777854 0.000000 7.006481 4.248294 5.259518 2.807554 6.671869 2.179927 7.388872 1.110303 8.890723 2.179651 9.762436 2.811727 11.241132 4.249486 4.445255 4.778158 5.089654 5.498599 2.577875 3.129205 7.394772 2.537167 3.095560 7.376910 7.025024 0.000000 7.471137 4.255043 5.266088 2.813262 6.706604 2.180649 7.166366 1.110484 8.708572 2.180115 9.394243 2.810219 10.924854 4.250981 4.795648 4.443898 5.376881 5.192029 3.137351 2.584324 7.432647 3.096116 2.534464 6.902343 6.826473 1.776049 0.000000 3.741796 5.179938 4.217478 6.590403 2.820367 7.700347 2.181407 9.088233 1.110411 10.254895 2.180978 11.624711 2.801871 12.814888 5.374133 5.015853 4.861206 4.313344 6.983058 6.703419 2.533413 7.834758 7.588302 2.529996 3.098183 9.373864 9.172087 0.000000 2.850628 4.903760 4.305228 6.433758 2.827803 7.332706 2.172413 8.819772 1.107470 9.841270 2.182537 11.293684 2.805844 12.373652 4.735339 4.768924 4.923290 4.799497 6.805441 6.826652 3.011779 7.221710 7.242716 3.091636 2.536849 9.092625 9.111551 1.777700 0.000000 7.933719 5.279326 6.676831 4.252904 7.846494 2.813184 8.213927 2.180669 9.643742 1.110316 10.249825 2.179656 11.712420 2.801590 5.172828 5.453094 6.772620 7.059941 4.440970 4.788561 8.775685 2.583268 3.140386 8.291022 7.535424 2.534655 3.096153 10.357899 9.760760 0.000000 8.345195 5.283356 6.681241 4.256208 7.874753 2.812261 8.012470 2.181333 9.474009 1.110385 9.897310 2.179771 11.406683 2.804665 5.474934 5.160750 6.990755 6.823547 4.787611 4.451926 8.806702 3.131640 2.586359 7.870159 7.348243 3.096255 2.537867 10.173998 9.776137 1.775777 0.000000 4.769352 5.419298 5.321353 6.874192 4.240068 7.428944 2.795737 8.930815 2.177561 9.716791 1.109192 11.209660 2.180793 12.116991 5.413606 4.764018 6.266528 5.565203 7.585675 7.142190 4.742348 7.418397 6.964723 3.135181 2.568271 9.487926 9.138486 3.093981 2.532606 9.712119 9.368148 0.000000 5.350868 5.667228 5.249308 7.017347 4.235485 7.787285 2.802129 9.191167 2.182501 10.129964 1.109650 11.537574 2.181693 12.561271 5.977510 5.006837 6.217291 5.150339 7.742565 7.020717 4.456011 8.011887 7.317872 2.581195 3.121223 9.753567 9.193889 2.537946 3.097661 10.306714 9.776504 1.775616 0.000000 9.820337 6.689233 7.808076 5.282873 9.223839 4.252134 9.625753 2.810675 11.157090 2.178440 11.743442 1.109426 13.279566 2.181909 7.048835 6.808962 7.865176 7.772954 5.461771 5.165453 9.986318 4.785988 4.443824 9.374633 9.167575 3.136042 2.581133 11.687937 11.520278 3.093632 2.532476 11.372050 11.536268 0.000000 9.470805 6.683308 7.800868 5.276836 9.196705 4.250533 9.791548 2.807010 11.299186 2.178210 12.040040 1.109313 13.541156 2.181885 6.814754 7.030802 7.668166 7.977409 5.156785 5.454218 9.955564 4.445380 4.785962 9.727821 9.316316 2.578913 3.127547 11.845535 11.505108 2.534704 3.093534 11.655540 11.986690 1.774544 0.000000 5.932848 7.424562 6.699079 8.880622 5.321330 9.799811 4.276333 11.246648 2.839470 12.263319 2.198465 13.693352 1.106440 14.761449 7.541616 7.016117 7.432552 6.745396 9.403941 8.984135 5.145894 9.888402 9.491367 4.467793 4.808072 11.661700 11.329335 2.615286 3.168233 12.336740 12.020865 3.107826 2.549604 13.758198 14.032699 0.000000 5.414143 7.235704 6.756794 8.766731 5.326706 9.514602 4.272479 11.032298 2.837610 11.920428 2.197173 13.414739 1.106194 14.380815 7.100509 6.842698 7.475559 7.069354 9.274623 9.079075 5.399837 9.410156 9.218214 4.810366 4.466276 11.438411 11.282570 3.163718 2.618939 11.839941 11.686757 2.544462 3.107565 13.617931 13.747904 1.785526 0.000000 6.620451 7.754166 7.364027 9.211699 6.095283 9.885188 4.769332 11.364368 3.536565 12.196477 2.203646 13.669430 1.105491 14.592555 7.806577 7.146944 8.234101 7.456891 9.876927 9.366111 6.215876 9.922046 9.414436 4.935884 4.927528 11.908061 11.489815 3.818298 3.822041 12.229679 11.820088 2.529321 2.527757 13.770124 14.121577 1.787251 1.787208 0.000000 10.534926 7.859413 9.226790 6.723961 10.445652 5.320462 10.784592 4.284993 12.219333 2.846393 12.746751 2.198209 14.215053 1.106505 7.790968 7.979072 9.277702 9.520352 6.839802 7.075933 11.356618 5.201511 5.505573 10.794688 10.086531 4.470659 4.815889 12.940805 12.354534 2.618260 3.171696 12.160262 12.749627 3.108329 2.546171 14.867889 14.360669 14.667124 0.000000 10.846010 7.858732 9.227991 6.724169 10.464008 5.316086 10.626772 4.283773 12.080358 2.841288 12.457743 2.198047 13.956907 1.106547 7.991443 7.776566 9.438040 9.344256 7.070432 6.850764 11.378598 5.490735 5.202188 10.469324 9.941193 4.813547 4.475938 12.789487 12.361638 3.159049 2.615834 11.879072 12.317276 2.550129 3.108291 14.600315 14.227670 14.319013 1.785568 0.000000 11.584147 8.669668 9.925708 7.361417 11.266533 6.099746 11.638364 4.781489 13.132153 3.540505 13.666280 2.204876 15.177805 1.105685 8.797360 8.783851 9.949388 10.044343 7.462109 7.465652 12.104016 6.266149 6.268375 11.504707 11.040667 4.939516 4.937978 13.767600 13.380584 3.819938 3.819581 13.161031 13.548388 2.528256 2.532269 15.759248 15.423330 15.626365 1.787268 1.787423 0.000000 1.1204516 0.1250163 0.1183024 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= 190 191 191 191 191 MxSgAt= 41 MxSgA2= 41. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 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= 10153 NPrTT= 48579 LenC2= 8204 LenP2D= 25243. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.47D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 190 190 190 190 190 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -970.384047961618 -970.529105439847 -0.145057478229 -970.826421489087 -0.297316049240 -970.826295014035 0.000126475052 -970.827443431574 -0.001148417539 -970.827523403580 -0.000079972005 -970.827528032507 -0.000004628928 -970.827846810336 -0.000318777829 -970.827847017685 -0.000000207349 -970.827847017364 0.000000000321 -970.827847033064 -0.000000015699 -970.827847033352 -0.000000000289 -970.827847033373 -0.000000000021 -970.827847033371 0.000000000002 -970.827847033 14 9.673969854365e+02 -4.218776419153e+03 1.309740635016e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522836. IVT= 143468 IEndB= 143468 NGot= 939524096 MDV= 729183873 LenX= 729183873 LenY= 729142628 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.40847956e-01 -4.77511583e-01 -6.75158915e-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 39 40 41 17 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005149372 0.019637233 0.035458228 -0.001019313 0.003671748 -0.006827609 -0.000871592 0.001416212 0.007384946 -0.003617419 -0.004278340 0.008404557 0.010444884 -0.021011635 -0.036528186 0.002110168 0.005645937 -0.009553385 -0.005766541 0.005972453 0.000750824 0.001099161 -0.005974560 0.007992752 0.007325316 -0.004380791 0.003351200 0.004291612 0.001934819 -0.003739553 -0.002847843 0.003970229 -0.001000754 -0.001818214 0.001571980 -0.000621674 -0.003570856 -0.005174364 0.000815326 0.002729653 -0.001386816 0.000391092 -0.001476166 0.002797329 0.006708303 -0.001727899 -0.007459313 0.001525610 0.001041887 0.006810841 -0.000122246 -0.002064744 -0.003869245 -0.006907563 0.002030628 0.007580241 -0.001560155 0.000198709 -0.002501263 -0.007826975 -0.005357111 0.002959644 -0.002194536 0.000187519 0.002391513 0.007393557 -0.001966826 -0.007481455 0.001563575 0.004720045 -0.002071887 -0.006417407 0.003218318 -0.001401361 0.004987837 0.002049705 0.007600213 -0.001575057 -0.000580550 -0.002222954 -0.007800475 -0.003572490 0.003184493 -0.006568858 -0.002523280 0.004774115 0.005432196 0.000264820 0.002491068 0.007892432 -0.002756423 -0.007549786 0.001767820 0.004506917 -0.002705200 0.005956558 0.004861106 -0.004377318 -0.005336435 -0.001087666 -0.002129246 -0.008019529 0.000972268 0.007904899 -0.002701479 -0.003867923 0.002546715 -0.005729135 -0.003863042 0.003679251 0.004872998 -0.004766065 -0.006515303 0.000648295 0.001357825 0.002236716 0.007133959 -0.000634733 -0.007389209 0.002220561 0.007495529 -0.000897608 -0.001621615 0.036528186 0.006938531 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -970.839214290956 -970.839230084463 -0.000015793507 -970.839230091639 -0.000000007176 -970.839230094745 -0.000000003106 -970.839230095923 -0.000000001178 -970.839230095987 -0.000000000064 -970.839230096002 -0.000000000015 -970.839230096 7 9.665262828391e+02 -4.189219993900e+03 1.295531360471e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522836. IVT= 143468 IEndB= 143468 NGot= 939524096 MDV= 729183873 LenX= 729183873 LenY= 729142628 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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22.663109 22.676375 22.681265 22.692831 22.695103 217.593023 137.017099 15.959408 15.957261 15.957215 15.958952 15.957850 15.957877 15.957989 15.958938 15.958130 15.958170 15.958241 15.957698 15.957729 21.398164 20.480529 20.496629 20.496851 1.803568 1.358429 1.515624 1.676896 1.823104 1.511465 1.448872 1.500530 1.432447 1.413617 1.224231 1.308643 1.201803 1.404986 0.924064 0.879784 0.894557 1.018935 1.024629 1.076839 1.032367 1.035810 1.109774 1.160252 1.077001 1.145692 1.199041 1.227549 1.301263 1.112966 1.280833 1.346330 1.163702 1.270819 1.243626 1.127654 1.271712 1.177987 1.070564 1.010457 1.557543 2.299856 2.252592 2.362911 1.068049 0.971057 1.028859 0.976505 0.994539 0.998306 1.182592 1.043972 1.097343 1.134804 0.837402 1.122767 1.100436 1.161526 1.101802 1.109814 1.156727 1.226854 1.074897 1.179222 0.969653 0.893519 1.048119 1.291167 1.175781 1.236686 1.145605 1.159575 1.142998 1.235015 1.143392 1.289241 1.445550 1.423575 1.592016 1.619905 1.546580 1.492001 1.498226 1.489056 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4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Cl C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.044368 -0.385344 -0.387343 -0.388926 -0.426452 -0.397965 -0.377540 -0.390363 -0.355342 -0.361142 -0.365948 -0.370443 -0.701336 -0.700644 0.223366 0.214601 0.233496 0.202915 0.202768 0.194834 0.273439 0.204687 0.198247 0.197878 0.237375 0.200169 0.196521 0.187336 0.217050 0.192616 0.193212 0.205163 0.195380 0.199233 0.198808 0.210957 0.215201 0.218023 0.211772 0.210954 0.217151 0.00000 -9.88864 -9.88837 -9.88724 -9.88536 -9.88471 -9.88373 -9.88291 -9.87967 -9.87703 -9.14668 -6.97169 -6.95923 -6.95912 -0.77024 -0.72680 -0.71360 -0.70573 -0.67965 -0.66207 -0.63482 -0.59799 -0.56968 -0.54185 -0.51773 -0.51132 -0.50913 -0.49771 -0.43024 -0.42443 -0.41134 -0.40439 -0.38919 -0.38748 -0.37416 -0.36878 -0.36185 -0.35768 -0.34850 -0.33685 -0.32652 -0.32435 -0.31395 -0.30690 -0.30311 -0.29436 -0.28926 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 0.74382 1.22405 0.97395 1.01228 1.07559 0.93805 1.80228 1.79832 1.78699 0.22797 0.22839 0.22930 0.91011 0.85876 0.71463 0.99498 0.92549 0.67423 1.17428 0.81423 0.72294 0.62013 0.85652 0.89941 0.90439 0.05010 0.16541 0.16814 1.17430 0.81417 0.72345 0.62549 0.84983 0.91905 0.88926 0.02112 0.19877 0.16415 1.17431 0.81421 0.72267 0.62562 0.85971 0.90007 0.89235 0.04803 0.17477 0.16396 1.17460 0.81387 0.72890 0.77194 0.92619 0.87209 0.70411 0.11732 0.13793 0.10715 1.17431 0.81421 0.72334 0.62013 0.86043 0.89733 0.89389 0.05527 0.17525 0.17079 1.17429 0.81421 0.72545 0.60810 0.88626 0.85595 0.92110 0.08747 0.06755 0.22604 1.17431 0.81422 0.72393 0.61756 0.86042 0.89864 0.89217 0.05410 0.17133 0.16513 1.17430 0.81422 0.72309 0.62123 0.85474 0.87721 0.92461 0.06669 0.09374 0.18814 1.17432 0.81423 0.72484 0.61201 0.85982 0.89735 0.89211 0.04313 0.17125 0.16433 1.17431 0.81429 0.72416 0.60886 0.86591 0.86944 0.91435 0.07062 0.12833 0.18542 1.17431 0.81428 0.72450 0.60698 0.85511 0.89977 0.89371 0.06213 0.16578 0.16002 1.17426 0.81436 0.72494 0.68518 0.86673 0.91741 0.91565 0.13956 0.22757 0.22995 1.17427 0.81436 0.72497 0.68415 0.89461 0.90213 0.90177 0.18837 0.20657 0.20521 0.51089 0.27078 0.51568 0.27931 0.51173 0.25587 0.50991 0.29041 0.51361 0.29189 0.51382 0.29789 0.51400 0.22136 0.51351 0.29064 0.51372 0.29562 0.50943 0.29820 0.51175 0.24996 0.51358 0.29620 0.51369 0.29791 0.51313 0.30685 0.51061 0.27335 0.51346 0.29765 0.51355 0.29914 0.51388 0.28806 0.51426 0.29537 0.51419 0.29154 0.51415 0.29064 0.51090 0.27984 0.51065 0.27489 0.51133 0.27296 0.51093 0.27884 0.51096 0.27965 0.51141 0.27353 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Cl C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.119193 -0.375553 -0.379594 -0.375692 -0.354103 -0.384959 -0.366410 -0.371819 -0.337959 -0.353394 -0.355678 -0.356602 -0.695600 -0.696402 0.218337 0.205012 0.232406 0.199680 0.194498 0.188287 0.264645 0.195856 0.190663 0.192373 0.238288 0.190224 0.188396 0.180019 0.216038 0.188893 0.187311 0.198062 0.190363 0.194273 0.195212 0.209264 0.214458 0.215703 0.210235 0.209396 0.215061 0.00000 1.42040688e-01 -5.43999785e-01 -8.23407877e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3610 -1.3827 -2.0929 2.5343 -99.6596 -101.5107 -98.4469 5.0190 5.4552 -3.1454 0.2128 -1.6383 1.4255 5.0190 5.4552 -3.1454 31.6402 -32.3855 -19.9047 23.5831 -15.0651 -24.2895 12.3332 -9.1031 -13.4912 13.7190 -11390.6242 -1031.7764 -415.5220 124.7704 54.5743 92.5415 -19.7969 37.0879 1.2312 -2075.9703 -1939.3626 -246.5179 -14.0429 26.2174 23.5184 0 -970.8392301 4.125E-9 8.048E-6 0.158209,-1.2180648,1.0598558,3.7314701,4.0558145,-2.3385358 C01 [X(C13H27Cl1)] 0.1420407 -0.5439998 -0.8234079 @ 0.000000380 0.000006105 0.000011383 0.000006878 0.000014556 -0.000016610 0.000010961 -0.000006772 0.000013670 -0.000001669 -0.000020194 0.000028223 0.000005184 0.000009406 -0.000016685 0.000004593 0.000022845 -0.000025367 -0.000029997 -0.000019741 0.000013366 -0.000010255 -0.000017921 0.000021209 0.000016442 -0.000005487 -0.000002013 -0.000008486 0.000002246 -0.000003954 -0.000010559 0.000013458 -0.000001291 0.000008875 0.000001821 -0.000001797 0.000005169 -0.000005123 -0.000002877 0.000003202 -0.000002167 -0.000004138 -0.000002466 -0.000004549 0.000006167 -0.000000014 -0.000001796 0.000003067 0.000000773 0.000000103 0.000001380 -0.000003516 0.000003500 -0.000002765 0.000003767 0.000005847 -0.000004743 -0.000001564 0.000002459 -0.000004037 -0.000000305 0.000001889 0.000003834 -0.000004051 -0.000007013 0.000005942 0.000000873 -0.000004762 0.000004098 0.000005683 0.000009788 -0.000006690 0.000003164 0.000003311 -0.000003573 0.000002611 0.000004202 -0.000000792 0.000001406 0.000003103 -0.000004193 -0.000003157 0.000002776 -0.000000526 0.000000608 0.000001977 -0.000000810 0.000000314 -0.000005059 0.000000628 0.000002224 -0.000001324 0.000000167 0.000001119 -0.000002773 -0.000003337 0.000003844 -0.000000717 -0.000002594 -0.000002796 -0.000000179 0.000001130 -0.000001385 -0.000003871 0.000001354 0.000000190 0.000004331 -0.000001616 -0.000001253 0.000001264 -0.000002448 -0.000000649 0.000005177 -0.000004151 -0.000003023 -0.000004869 0.000000564 -0.000000705 -0.000002416 -0.000003075 -0.000002411 -0.000003429 0.000003900 191.59209999999996 AuxInfo=1/0/N:14,13,12,11,10,9,8,6,4,2,7,3,5,1/rA:41ClCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s2;s2;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000036723 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C13H27Cl)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 191.59209999999996 0 1 AuxInfo=1/0/N:14,13,12,11,10,9,8,6,4,2,7,3,5,1/rA:41ClCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s2;s2;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7516.inp" -scrdir="/scratch/" chk=000036723-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 000036723 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 35 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000022 0.049884 0.015150 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.338898e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 956.3231300226 202 456 202 61 61 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 191.59209999999996 AuxInfo=1/0/N:14,13,12,11,10,9,8,6,4,2,7,3,5,1/rA:41ClCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s2;s2;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.362724 0.000000 2.821135 1.544379 0.000000 4.674926 1.545208 2.564820 0.000000 1.934853 2.611926 1.536159 3.967539 0.000000 5.654999 2.579329 3.951636 1.545121 5.189077 0.000000 2.825882 3.149592 2.603217 4.615984 1.533750 5.587033 0.000000 7.012628 3.963172 5.146529 2.581737 6.521032 1.545386 7.020505 0.000000 3.327793 4.642844 3.977174 6.134238 2.587959 7.085000 1.543241 8.541551 0.000000 8.120986 5.162041 6.496083 3.965224 7.770889 2.582734 8.117496 1.545321 9.603600 0.000000 4.702098 5.575164 5.169768 7.035990 3.958333 7.793008 2.571809 9.265482 1.545644 10.188188 0.000000 9.477925 6.509499 7.729339 5.164564 9.091647 3.966268 9.520355 2.582831 11.030048 1.545820 11.644141 0.000000 5.638918 7.023373 6.510476 8.511171 5.160266 9.290712 3.950729 10.776263 2.572564 11.693306 1.543832 13.161066 0.000000 10.635837 7.738965 9.057018 6.506535 10.347390 5.159675 10.667010 3.961590 12.142895 2.576946 12.651012 1.544077 14.152965 0.000000 2.870601 1.107838 2.172568 2.182103 2.818764 2.820413 3.386934 4.259040 4.721118 5.290872 5.686597 6.697454 7.053669 7.827468 0.000000 3.867817 1.108456 2.188479 2.176652 2.900840 2.801089 2.863451 4.245953 4.365899 5.275204 5.022277 6.684303 6.534057 7.813996 1.779486 0.000000 2.919748 2.178476 1.107110 2.747795 2.160784 4.206997 3.528721 5.213031 4.745269 6.631994 6.068948 7.754685 7.315565 9.138854 2.560935 3.097310 0.000000 3.798284 2.181054 1.112351 2.836792 2.140551 4.264647 2.882761 5.307718 4.236044 6.708343 5.298315 7.852002 6.658409 9.223673 3.089920 2.506901 1.777858 0.000000 4.667869 2.178661 2.790975 1.110168 4.215386 2.179223 5.162548 2.809563 6.614976 4.250127 7.681275 5.280436 9.095137 6.682560 2.527522 3.091556 2.513094 3.187072 0.000000 5.335022 2.184342 2.791885 1.110794 4.262176 2.180083 4.833216 2.810100 6.363240 4.254352 7.204313 5.283034 8.698070 6.688540 3.099334 2.540294 3.040867 2.608469 1.776652 0.000000 2.412229 3.553163 2.183700 4.745889 1.104304 6.090871 2.187463 7.326927 2.749564 8.656585 4.217094 9.909337 5.213529 11.224716 3.822021 3.900768 2.468298 2.476242 4.855229 4.903438 0.000000 5.381829 2.804208 4.241395 2.178776 5.300238 1.110014 5.723287 2.180282 7.136451 2.809746 7.869601 4.253639 9.311149 5.274898 2.589677 3.118841 4.426119 4.797840 2.533086 3.094902 6.258293 0.000000 5.970722 2.810002 4.244135 2.180766 5.339323 1.110315 5.429515 2.180154 6.905063 2.813654 7.405754 4.255166 8.924646 5.280119 3.150616 2.574469 4.747900 4.437268 3.095581 2.536658 6.297897 1.775782 0.000000 3.804856 3.309862 2.747888 4.586163 2.139221 5.582797 1.112610 6.924246 2.180934 8.049486 2.809555 9.393492 4.246558 10.566352 3.857928 2.842125 3.766400 2.587033 5.249017 4.551495 2.601616 5.922608 5.316036 0.000000 2.954817 2.870796 2.898631 4.368304 2.170234 5.069362 1.106279 6.573694 2.182923 7.518402 2.801422 8.984083 4.241835 10.028207 2.916902 2.383906 3.865996 3.348392 5.024162 4.739446 3.088474 5.090684 4.810685 1.777854 0.000000 7.006481 4.248293 5.259518 2.807554 6.671869 2.179927 7.388872 1.110303 8.890723 2.179650 9.762436 2.811727 11.241132 4.249487 4.445254 4.778159 5.089654 5.498600 2.577875 3.129205 7.394772 2.537167 3.095560 7.376911 7.025024 0.000000 7.471137 4.255043 5.266087 2.813262 6.706604 2.180650 7.166366 1.110484 8.708573 2.180114 9.394243 2.810219 10.924854 4.250981 4.795648 4.443898 5.376881 5.192030 3.137351 2.584324 7.432647 3.096116 2.534464 6.902344 6.826473 1.776049 0.000000 3.741796 5.179939 4.217478 6.590404 2.820367 7.700347 2.181408 9.088233 1.110410 10.254895 2.180978 11.624711 2.801871 12.814888 5.374133 5.015853 4.861205 4.313344 6.983058 6.703420 2.533413 7.834758 7.588302 2.529995 3.098183 9.373864 9.172087 0.000000 2.850628 4.903760 4.305228 6.433759 2.827803 7.332706 2.172414 8.819772 1.107471 9.841270 2.182537 11.293684 2.805844 12.373653 4.735340 4.768925 4.923290 4.799497 6.805442 6.826652 3.011779 7.221711 7.242716 3.091636 2.536849 9.092625 9.111552 1.777700 0.000000 7.933719 5.279326 6.676830 4.252904 7.846494 2.813184 8.213927 2.180669 9.643742 1.110315 10.249825 2.179656 11.712420 2.801590 5.172828 5.453094 6.772620 7.059942 4.440969 4.788561 8.775684 2.583267 3.140386 8.291022 7.535424 2.534655 3.096153 10.357899 9.760760 0.000000 8.345194 5.283356 6.681240 4.256207 7.874753 2.812261 8.012470 2.181333 9.474009 1.110385 9.897310 2.179770 11.406683 2.804665 5.474934 5.160750 6.990755 6.823547 4.787610 4.451925 8.806701 3.131639 2.586359 7.870159 7.348243 3.096255 2.537867 10.173997 9.776137 1.775776 0.000000 4.769352 5.419298 5.321352 6.874192 4.240068 7.428944 2.795738 8.930814 2.177561 9.716791 1.109192 11.209659 2.180793 12.116991 5.413606 4.764018 6.266529 5.565203 7.585675 7.142190 4.742348 7.418397 6.964723 3.135181 2.568271 9.487926 9.138486 3.093982 2.532606 9.712119 9.368147 0.000000 5.350868 5.667229 5.249308 7.017348 4.235486 7.787285 2.802129 9.191167 2.182501 10.129964 1.109650 11.537574 2.181692 12.561271 5.977511 5.006837 6.217291 5.150340 7.742566 7.020718 4.456011 8.011887 7.317872 2.581195 3.121223 9.753568 9.193890 2.537946 3.097661 10.306714 9.776505 1.775616 0.000000 9.820336 6.689233 7.808076 5.282872 9.223839 4.252134 9.625752 2.810675 11.157089 2.178440 11.743441 1.109425 13.279566 2.181909 7.048835 6.808961 7.865176 7.772954 5.461770 5.165452 9.986317 4.785987 4.443823 9.374633 9.167575 3.136041 2.581132 11.687936 11.520278 3.093631 2.532475 11.372050 11.536268 0.000000 9.470805 6.683308 7.800868 5.276837 9.196705 4.250534 9.791549 2.807010 11.299186 2.178210 12.040040 1.109314 13.541157 2.181885 6.814754 7.030802 7.668167 7.977409 5.156785 5.454218 9.955564 4.445380 4.785963 9.727822 9.316317 2.578913 3.127546 11.845535 11.505109 2.534705 3.093535 11.655540 11.986690 1.774544 0.000000 5.932849 7.424562 6.699079 8.880622 5.321330 9.799811 4.276333 11.246648 2.839470 12.263319 2.198465 13.693352 1.106439 14.761449 7.541617 7.016117 7.432552 6.745396 9.403942 8.984136 5.145895 9.888402 9.491367 4.467793 4.808072 11.661700 11.329335 2.615286 3.168232 12.336740 12.020864 3.107826 2.549604 13.758197 14.032700 0.000000 5.414143 7.235705 6.756794 8.766732 5.326707 9.514602 4.272480 11.032299 2.837610 11.920428 2.197173 13.414739 1.106194 14.380815 7.100510 6.842698 7.475559 7.069355 9.274624 9.079076 5.399838 9.410157 9.218214 4.810366 4.466277 11.438412 11.282570 3.163718 2.618939 11.839941 11.686757 2.544463 3.107564 13.617931 13.747905 1.785526 0.000000 6.620451 7.754167 7.364027 9.211699 6.095283 9.885187 4.769332 11.364367 3.536565 12.196477 2.203646 13.669429 1.105491 14.592555 7.806577 7.146943 8.234101 7.456891 9.876927 9.366111 6.215876 9.922046 9.414436 4.935883 4.927527 11.908061 11.489816 3.818298 3.822041 12.229679 11.820088 2.529321 2.527757 13.770123 14.121577 1.787251 1.787208 0.000000 10.534926 7.859414 9.226789 6.723961 10.445652 5.320462 10.784592 4.284994 12.219333 2.846394 12.746751 2.198209 14.215054 1.106505 7.790969 7.979072 9.277703 9.520353 6.839802 7.075933 11.356617 5.201511 5.505573 10.794688 10.086531 4.470660 4.815889 12.940805 12.354535 2.618260 3.171696 12.160262 12.749627 3.108329 2.546171 14.867889 14.360670 14.667124 0.000000 10.846010 7.858732 9.227991 6.724169 10.464009 5.316086 10.626772 4.283773 12.080358 2.841288 12.457742 2.198047 13.956908 1.106547 7.991443 7.776566 9.438041 9.344257 7.070432 6.850763 11.378598 5.490734 5.202188 10.469324 9.941193 4.813547 4.475938 12.789487 12.361638 3.159049 2.615834 11.879071 12.317276 2.550129 3.108292 14.600315 14.227671 14.319013 1.785568 0.000000 11.584146 8.669668 9.925708 7.361417 11.266534 6.099747 11.638364 4.781490 13.132154 3.540506 13.666280 2.204876 15.177805 1.105685 8.797360 8.783851 9.949389 10.044343 7.462109 7.465651 12.104016 6.266149 6.268375 11.504707 11.040668 4.939516 4.937978 13.767600 13.380584 3.819938 3.819581 13.161031 13.548389 2.528256 2.532269 15.759249 15.423331 15.626365 1.787268 1.787424 0.000000 C13H27Cl C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 191.59209999999996 AuxInfo=1/0/N:14,13,12,11,10,9,8,6,4,2,7,3,5,1/rA:41ClCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s2;s2;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1204517 0.1250163 0.1183025 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= 10153 NPrTT= 48579 LenC2= 8204 LenP2D= 25243. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.47D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 188 189 189 189 189 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -970.428849231025 -970.558815850024 -0.129966618999 -970.836794312536 -0.277978462512 -970.835054607948 0.001739704587 -970.839088764203 -0.004034156255 -970.839246018440 -0.000157254238 -970.839252768889 -0.000006750449 -970.839220216624 0.000032552265 -970.839220363772 -0.000000147147 -970.839220345161 0.000000018611 -970.839220386015 -0.000000040854 -970.839220386954 -0.000000000939 -970.839220386988 -0.000000000034 -970.839220386975 0.000000000013 -970.839220387 14 9.665263611073e+02 -4.189220102061e+03 1.295531390544e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523180. IVT= 143812 IEndB= 143812 NGot= 939524096 MDV= 729183529 LenX= 729183529 LenY= 729142284 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523480 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214391313. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 8.60D-15 1.00D-09 XBig12= 1.32D+02 2.33D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 8.60D-15 1.00D-09 XBig12= 8.93D+00 4.91D-01. 123 vectors produced by pass 2 Test12= 8.60D-15 1.00D-09 XBig12= 2.55D-02 1.53D-02. 120 vectors produced by pass 3 Test12= 8.60D-15 1.00D-09 XBig12= 3.12D-06 1.39D-04. 43 vectors produced by pass 4 Test12= 8.60D-15 1.00D-09 XBig12= 1.02D-10 8.90D-07. 3 vectors produced by pass 5 Test12= 8.60D-15 1.00D-09 XBig12= 4.19D-15 6.45D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 535 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 185.454 -1.784 135.486 1.577 3.429 133.492 218.336 0.672 222.495 4.172 18.438 239.641 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1901.100S Thu May 4 21:47:06 2017 -100.66787 -9.95738 -9.90228 -9.90129 -9.89043 -9.88864 -9.88837 -9.88724 -9.88536 -9.88471 -9.88373 -9.88291 -9.87966 -9.87703 -9.14668 -6.97169 -6.95923 -6.95912 -0.77024 -0.72680 -0.71360 -0.70573 -0.67965 -0.66207 -0.63482 -0.59799 -0.56968 -0.54185 -0.51773 -0.51132 -0.50913 -0.49771 -0.43024 -0.42443 -0.41134 -0.40439 -0.38919 -0.38748 -0.37416 -0.36878 -0.36184 -0.35768 -0.34850 -0.33685 -0.32652 -0.32435 -0.31395 -0.30690 -0.30311 -0.29436 -0.28926 -0.28672 -0.28397 -0.27812 -0.27708 -0.27541 -0.27337 -0.26963 -0.25870 -0.23879 -0.23638 -0.02168 0.08032 0.08438 0.08881 0.09251 0.09541 0.09982 0.10989 0.11601 0.12423 0.13294 0.13852 0.14262 0.14568 0.14859 0.15220 0.15650 0.16199 0.16489 0.16931 0.17751 0.17925 0.18090 0.18179 0.18240 0.18797 0.19460 0.19720 0.19962 0.20856 0.21212 0.21860 0.22515 0.22983 0.23204 0.24065 0.24266 0.24647 0.25414 0.26901 0.27554 0.27775 0.27862 0.28216 0.30292 0.30775 0.30952 0.31183 0.31613 0.32108 0.32325 0.33082 0.33796 0.35757 0.36234 0.37053 0.37876 0.38532 0.39546 0.40015 0.41757 0.42395 0.42901 0.44316 0.44678 0.46588 0.48425 0.49069 0.49339 0.49747 0.50803 0.51628 0.53192 0.54725 0.55683 0.57571 0.61867 0.64594 0.68076 0.73514 0.75654 0.78328 0.81878 0.84053 0.85534 0.88422 0.90585 0.93129 0.93997 0.95389 0.96821 0.97941 0.98394 0.99975 1.00647 1.01220 1.02283 1.03119 1.04430 1.04954 1.07583 1.08401 1.08702 1.09447 1.11346 1.12126 1.13869 1.14420 1.15960 1.16988 1.17739 1.18280 1.18878 1.20152 1.22051 1.23119 1.25309 1.27564 1.29125 1.34103 1.43088 1.46319 1.53802 5.93257 5.95103 5.96129 8.71716 22.46333 22.51415 22.55410 22.57244 22.60270 22.62043 22.63883 22.65415 22.66311 22.67638 22.68127 22.69283 22.69510 217.59302 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Cl C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.119229 -0.375546 -0.379577 -0.375708 -0.354069 -0.384947 -0.366328 -0.371803 -0.337953 -0.353387 -0.355672 -0.356591 -0.695594 -0.696403 0.218333 0.205007 0.232406 0.199674 0.194496 0.188290 0.264633 0.195852 0.190655 0.192345 0.238270 0.190216 0.188392 0.180010 0.216034 0.188890 0.187304 0.198055 0.190358 0.194271 0.195208 0.209263 0.214452 0.215703 0.210234 0.209394 0.215062 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 Cl C C C C C C C C C C C C C -0.119229 0.047794 0.052503 0.007079 -0.089436 0.001560 0.064287 0.006804 0.058092 0.022808 0.032740 0.032887 -0.056178 -0.061713 0.00000 1.56019917e-01 5.74043341e-01 8.00207309e-01 1.85453724e+02 -1.78393275e+00 1.35486040e+02 1.57746289e+00 3.42941762e+00 1.33492019e+02 -12.7326 -3.4499 -0.0031 -0.0030 -0.0019 5.1061 20.9545 26.3330 33.5289 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.5931 26.2489 33.5179 50.9333 60.3758 69.5236 84.0812 89.0588 113.3254 130.7768 137.5674 144.2453 149.9043 172.5186 224.5098 229.9875 249.7348 272.5135 286.4813 317.3617 392.9250 404.8990 451.5232 462.6903 532.7276 614.3061 719.5468 726.7706 729.4809 743.7746 780.2611 792.1810 847.6264 885.2246 890.1602 910.6622 914.0333 935.7089 990.0312 999.3654 1012.7067 1031.4066 1040.4159 1050.9753 1073.3571 1077.7181 1079.3997 1081.6453 1093.2919 1113.0828 1128.3103 1161.7316 1187.2229 1194.6789 1206.9554 1224.6988 1231.6998 1242.4163 1261.0093 1264.0447 1279.9323 1280.5783 1285.5483 1290.4201 1292.2716 1294.2575 1297.6296 1310.8866 1332.1997 1348.3378 1353.0942 1354.8744 1360.7674 1370.4083 1388.8146 1391.6808 1444.3469 1447.0741 1461.3289 1461.6948 1466.3014 1467.3121 1471.4060 1475.7668 1476.0471 1478.5081 1478.5537 1485.0692 1487.2334 1488.9120 2947.5907 2948.7441 2949.7162 2951.9336 2954.6976 2959.2322 2960.9888 2967.0849 2968.4067 2971.2213 2973.8483 2975.4871 2982.6298 2989.4774 3001.2953 3005.6687 3016.3414 3022.8106 3026.2145 3035.5488 3042.6649 3049.6528 3055.6884 3067.5669 3069.9579 3070.5305 3072.8933 4.1004 1.7274 2.7768 2.4857 2.6324 2.4703 2.6717 2.0684 3.1182 2.0463 2.4463 2.5418 2.2960 3.5130 1.1223 1.1783 2.9160 3.1521 2.6585 3.3352 3.0381 3.1445 3.0512 3.0683 3.7627 3.3010 1.0622 1.0820 1.0876 1.1287 1.2110 1.2212 1.2732 2.2355 1.9484 1.3735 1.8652 1.3460 1.8586 3.3114 1.5905 2.5653 2.4314 2.6978 2.1578 2.0838 2.0268 1.9092 1.5515 1.9879 2.6603 2.1387 1.6795 1.4371 1.4036 1.3897 1.3342 1.2926 1.2947 1.2725 1.1397 1.0890 1.1524 1.0677 1.0917 1.2203 1.2232 1.2826 1.4327 1.5393 1.5890 1.6890 1.6708 1.5005 1.2172 1.2165 1.0783 1.0788 1.0739 1.0713 1.0693 1.0689 1.0778 1.0687 1.0428 1.0548 1.0654 1.0882 1.0802 1.0935 1.0610 1.0618 1.0601 1.0596 1.0639 1.0592 1.0600 1.0589 1.0624 1.0364 1.0362 1.0610 1.0957 1.0981 1.1012 1.0963 1.0996 1.0977 1.0949 1.1040 1.0959 1.1033 1.0941 1.1006 1.0993 1.1004 1.0996 0.0010 0.0007 0.0018 0.0038 0.0057 0.0070 0.0111 0.0097 0.0236 0.0206 0.0273 0.0312 0.0304 0.0616 0.0333 0.0367 0.1072 0.1379 0.1286 0.1979 0.2764 0.3037 0.3665 0.3870 0.6292 0.7339 0.3240 0.3367 0.3410 0.3679 0.4344 0.4515 0.5390 1.0321 0.9096 0.6711 0.9181 0.6944 1.0733 1.9485 0.9611 1.6078 1.5507 1.7557 1.4647 1.4260 1.3913 1.3160 1.0926 1.4511 1.9955 1.7007 1.3947 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