Gaussian 09 GINC-KIMIK2022 CBGUSER 000080148 EM64L-G09RevD.01 12-Jun-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 208.17059999999992 0 1 AuxInfo=1/0/N:11,9,7,5,3,2,4,17,15,16,6,13,14,8,12,10,1/E:(9,10)(12,13)/CRV:8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.1/rA:41O1CCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s1s8;s9;s10;s12;s12;s13;s14;s15s16;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21657.inp" -scrdir="/scratch/" chk=000080148.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 000080148 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 10 3 4 18 19 5 20 21 6 22 23 7 24 25 8 26 27 9 28 29 10 30 31 11 32 33 12 34 35 36 13 14 15 37 16 38 17 39 17 40 41 1.2287 1.5295 1.5301 1.0967 1.0968 1.5295 1.0968 1.0968 1.532 1.0966 1.0967 1.5295 1.0968 1.0969 1.5306 1.0973 1.0973 1.5284 1.0968 1.0969 1.5221 1.096 1.096 1.5203 1.0962 1.0962 1.4907 1.0945 1.0948 1.0947 1.3771 1.377 1.3949 1.0838 1.395 1.0856 1.3946 1.0862 1.395 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 18 2 2 2 5 5 20 2 2 2 6 6 22 3 3 3 7 7 24 4 4 4 8 8 26 5 5 5 9 9 28 6 6 6 10 10 30 7 7 7 11 11 32 1 1 8 9 9 9 34 34 35 10 10 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 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 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 4 18 19 18 19 19 5 20 21 20 21 21 6 22 23 22 23 23 7 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 10 30 31 30 31 31 11 32 33 32 33 33 8 12 12 34 35 36 35 36 36 13 14 14 15 37 37 16 38 38 17 39 39 17 40 40 16 41 41 111.3125 109.6734 109.4724 109.4686 109.6681 107.1529 111.339 109.473 109.6531 109.5159 109.6181 107.147 111.2349 109.7266 109.5871 109.5678 109.435 107.2008 111.3385 109.64 109.4973 109.6326 109.498 107.1395 112.4141 109.525 109.4741 109.4427 109.2864 106.5242 111.3311 109.6398 109.515 109.6523 109.4837 107.1237 113.3489 108.1165 108.665 108.6232 108.4567 109.5891 111.4998 109.8951 109.8427 109.061 109.2215 107.2181 122.2879 119.0844 118.6208 110.2649 111.0085 110.9988 108.0733 108.0863 108.3025 118.6792 118.6914 122.6294 118.6857 123.9167 117.3973 118.6812 122.5332 118.7856 119.9995 120.0435 119.9569 119.9965 120.0221 119.9814 120.0077 120.0024 119.9899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 18 18 18 19 19 19 3 3 3 18 18 18 19 19 19 2 2 2 20 20 20 21 21 21 2 2 2 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 6 6 30 30 31 31 7 7 7 32 32 32 33 33 33 1 1 8 8 10 10 14 14 10 10 13 13 12 12 37 37 12 12 38 38 13 13 39 39 14 14 40 40 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 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 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 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 5 20 21 5 20 21 5 20 21 6 22 23 6 22 23 6 22 23 7 24 25 7 24 25 7 24 25 8 26 27 8 26 27 8 26 27 9 28 29 9 28 29 9 28 29 10 30 31 10 30 31 10 30 31 11 32 33 11 32 33 11 32 33 1 12 1 12 1 12 34 35 36 34 35 36 34 35 36 13 14 13 14 15 37 15 37 16 38 16 38 17 39 17 39 17 40 17 40 16 41 16 41 15 41 15 41 -178.6374 -57.4021 59.8774 -57.3441 63.8912 -178.8293 59.954 -178.8108 -61.5312 -178.6294 59.9677 -57.4869 59.9578 -61.4451 -178.8997 -57.335 -178.7379 63.8075 178.6389 -59.8669 57.4102 57.4287 178.9229 -63.8 -59.8555 61.6386 178.9157 178.845 -59.2646 57.1894 -59.6594 62.231 178.685 57.6135 179.504 -64.0421 -178.6326 59.8534 -57.4147 59.8688 -61.6452 -178.9132 -57.4043 -178.9183 63.8136 -179.7302 59.7921 -59.0803 58.3326 -62.145 178.9825 -57.9677 -178.4454 62.6821 178.6375 57.5846 -60.1426 -59.8558 179.0914 61.3641 57.4013 -63.6515 178.6212 1.2515 -177.7767 121.4416 -57.5866 -119.5161 61.4557 179.9169 -60.3445 60.1685 -58.5449 61.1937 -178.2934 58.336 178.0746 -61.4125 -179.0628 0.9131 -0.0029 179.973 179.9853 -0.1937 0.0105 179.8315 -179.9853 0.0415 -0.0105 -179.9837 -0.0075 179.9562 -179.8402 0.1235 0.0075 -179.991 179.9817 -0.0168 0.005 179.9824 -179.9588 0.0186 -0.005 -179.9824 179.9935 0.0161 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 232 246 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= 11325 NPrTT= 56374 LenC2= 8709 LenP2D= 27413. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 8.94D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 232 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00342 0.00360 0.00363 0.00373 0.00375 0.00376 0.00389 0.00470 0.00497 0.00887 0.01904 0.02155 0.02157 0.02157 0.02158 0.02204 0.02260 0.02282 0.02344 0.03274 0.03461 0.03463 0.03466 0.03470 0.03487 0.03502 0.03551 0.04094 0.04582 0.04799 0.04814 0.04817 0.04819 0.04823 0.04872 0.05154 0.05540 0.05623 0.08319 0.08393 0.08438 0.08463 0.08467 0.08471 0.08471 0.09443 0.12208 0.12245 0.12271 0.12295 0.12298 0.12302 0.12303 0.13107 0.14466 0.15946 0.16000 0.16000 0.16000 0.16000 0.16013 0.16048 0.21787 0.21863 0.21903 0.21908 0.21909 0.21913 0.21942 0.21987 0.22002 0.22515 0.23394 0.24448 0.25093 0.26276 0.29169 0.29277 0.29426 0.29466 0.29468 0.29565 0.29935 0.30017 0.30887 0.33609 0.33912 0.33983 0.34000 0.34027 0.34031 0.34035 0.34038 0.34041 0.34042 0.34046 0.34048 0.34064 0.34093 0.34102 0.34188 0.34252 0.34275 0.34304 0.34614 0.35257 0.35264 0.35283 0.35329 0.35983 0.42475 0.43351 0.45684 0.46452 0.49285 0.50000 0.87439 RFO step: Lambda=-4.13588279D-07. 1 2 3 0.00203316 0.00000207 0.00000000 0.00000191 0.00000163 0.00000163 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 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 2.39294 2.91986 2.92035 2.09753 2.09750 2.92058 2.09826 2.09830 2.91844 2.09894 2.09899 2.92031 2.09803 2.09802 2.90965 2.09141 2.09142 2.92140 2.09827 2.09824 2.89516 2.09836 2.09849 2.91789 2.09620 2.09619 2.84842 2.08934 2.09099 2.09102 2.68563 2.68658 2.66719 2.06899 2.66188 2.06963 2.67282 2.07022 2.67619 2.07018 2.07078 1.97832 1.90783 1.90790 1.90626 1.90606 1.85330 1.97793 1.90759 1.90773 1.90641 1.90625 1.85382 1.97097 1.90462 1.90438 1.91270 1.91317 1.85432 1.97865 1.90668 1.90676 1.90707 1.90704 1.85346 1.96273 1.91993 1.91999 1.90670 1.90632 1.84435 1.97828 1.90838 1.90835 1.90557 1.90554 1.85358 1.98457 1.92216 1.92166 1.89424 1.89440 1.84098 1.97199 1.90461 1.90467 1.91244 1.91243 1.85393 2.11070 2.09908 2.07341 1.94753 1.93642 1.93641 1.88159 1.88155 1.87756 2.13989 2.06590 2.07740 2.10149 2.10075 2.08095 2.10438 2.05865 2.12015 2.09613 2.09333 2.09373 2.09459 2.09441 2.09418 2.09239 2.09468 2.09612 3.14059 -1.01201 1.01012 -1.01177 1.11882 3.14094 1.00997 3.14055 -1.12051 3.13983 1.00806 -1.01116 1.00812 -1.12365 3.14032 -1.01171 3.13971 1.12049 3.14044 -1.01149 1.00916 1.00920 3.14046 -1.12208 -1.01145 1.11981 3.14046 3.13732 -1.01643 1.00832 -1.01864 1.11080 3.13555 1.01006 3.13950 -1.11894 3.14105 1.01073 -1.01189 1.01001 -1.12031 3.14026 -1.01102 -3.14133 1.11923 3.13673 1.00652 -1.01642 0.99980 -1.13041 3.12984 -1.00973 -3.13993 1.12031 3.14061 1.00848 -1.01042 -1.01069 3.14037 1.12146 1.00880 -1.12333 3.14095 -0.00442 3.13845 2.14117 -0.99915 -2.14949 0.99338 3.14136 -1.04324 1.04284 -1.01409 1.08449 -3.11261 1.01357 3.11215 -1.08495 3.13620 -0.00458 -0.00667 3.13574 -3.14035 0.00080 0.00042 3.14157 3.14078 -0.00036 -0.00003 -3.14117 -0.00042 3.14114 -3.14157 -0.00002 -0.00037 3.14147 3.14076 -0.00059 0.00002 -3.14153 -3.14154 0.00010 0.00037 -3.14126 -3.14146 0.00009 0.00039 0.00000 0.00000 0.00003 0.00003 0.00001 0.00003 0.00003 0.00001 0.00003 0.00003 0.00000 0.00003 0.00003 0.00000 0.00002 0.00005 0.00003 0.00003 0.00003 -0.00002 0.00007 0.00002 0.00002 0.00003 0.00002 -0.00015 0.00002 0.00003 0.00003 0.00006 0.00013 0.00011 0.00003 0.00002 0.00001 0.00007 0.00002 0.00012 0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00004 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00005 0.00005 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00003 -0.00002 0.00002 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 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0.00013 0.00005 0.00026 0.00006 0.00004 0.00006 0.00003 -0.00004 -0.00003 -0.00003 0.00001 0.00004 0.00003 -0.00003 -0.00006 0.00000 0.00001 -0.00009 -0.00002 0.00000 0.00011 0.00001 0.00000 0.00013 -0.00003 -0.00007 -0.00003 -0.00003 0.00003 0.00001 0.00007 -0.00013 0.00013 0.00015 -0.00024 0.00007 0.00002 -0.00002 -0.00007 -0.00005 0.00004 0.00010 -0.00026 -0.00011 -0.00008 0.00050 -0.00017 0.00005 -0.00003 -0.00003 -0.00003 0.00000 0.00003 -0.00011 0.00009 0.00002 0.00005 0.00007 0.00013 -0.00013 -0.00011 -0.00003 -0.00038 0.00027 0.00010 0.00000 0.00017 -0.00017 -0.00010 0.00004 0.00007 -0.00007 0.00014 -0.00007 0.00006 0.00012 -0.00018 0.00001 0.00005 -0.00006 -0.00077 -0.00080 -0.00079 -0.00075 -0.00078 -0.00077 -0.00075 -0.00077 -0.00076 -0.00036 -0.00043 -0.00042 -0.00041 -0.00048 -0.00047 -0.00039 -0.00046 -0.00045 -0.00009 -0.00007 -0.00009 -0.00012 -0.00009 -0.00011 -0.00010 -0.00007 -0.00009 -0.00026 -0.00004 -0.00036 -0.00026 -0.00004 -0.00037 -0.00019 0.00003 -0.00030 0.00001 0.00003 -0.00002 -0.00002 0.00001 -0.00005 -0.00002 0.00001 -0.00005 -0.00032 -0.00009 0.00032 -0.00051 -0.00028 0.00014 -0.00037 -0.00014 0.00027 0.00020 0.00022 0.00022 0.00023 0.00025 0.00025 0.00021 0.00023 0.00023 -0.00146 -0.00147 -0.00178 -0.00179 -0.00176 -0.00177 0.00024 0.00015 0.00025 0.00021 0.00013 0.00023 0.00023 0.00015 0.00025 0.00132 0.00127 0.00133 0.00128 -0.00009 0.00001 -0.00003 0.00007 0.00006 0.00005 0.00000 -0.00001 0.00004 0.00006 -0.00006 -0.00004 0.00003 0.00000 0.00003 0.00001 -0.00002 -0.00004 -0.00003 -0.00006 -0.00002 0.00001 0.00001 0.00003 0.00053 -0.00005 -0.00004 0.00008 0.00009 -0.00001 0.00009 0.00008 -0.00005 0.00010 0.00009 -0.00006 0.00008 0.00010 -0.00010 0.00006 0.00013 0.00005 0.00008 0.00009 -0.00019 0.00026 0.00007 0.00003 0.00008 0.00007 -0.00065 0.00004 0.00007 0.00007 0.00015 0.00034 0.00017 0.00008 -0.00004 0.00004 0.00011 0.00005 0.00025 0.00007 0.00005 0.00008 0.00005 -0.00001 -0.00001 -0.00001 -0.00012 0.00004 0.00006 0.00001 -0.00002 0.00002 -0.00011 -0.00003 -0.00001 -0.00001 0.00012 0.00004 -0.00011 0.00013 -0.00001 -0.00003 0.00000 0.00001 -0.00010 0.00001 0.00012 -0.00005 0.00009 0.00009 -0.00028 0.00006 0.00005 0.00003 -0.00004 -0.00002 -0.00008 0.00017 -0.00006 0.00005 -0.00011 0.00047 -0.00057 0.00003 -0.00002 -0.00003 0.00003 0.00006 -0.00007 -0.00015 0.00004 0.00011 0.00005 0.00004 0.00009 -0.00007 -0.00006 -0.00006 -0.00014 0.00021 -0.00006 0.00006 -0.00013 0.00007 0.00000 -0.00038 0.00038 -0.00005 0.00009 -0.00004 0.00003 0.00011 -0.00014 0.00002 0.00003 -0.00005 -0.00102 -0.00098 -0.00108 -0.00093 -0.00089 -0.00099 -0.00106 -0.00102 -0.00112 -0.00063 -0.00075 -0.00061 -0.00074 -0.00087 -0.00072 -0.00059 -0.00071 -0.00057 0.00016 0.00023 0.00008 0.00007 0.00015 0.00000 0.00021 0.00029 0.00014 -0.00011 0.00011 -0.00020 -0.00006 0.00016 -0.00015 -0.00010 0.00011 -0.00019 -0.00028 -0.00030 -0.00025 -0.00035 -0.00037 -0.00032 -0.00023 -0.00026 -0.00020 -0.00044 -0.00037 0.00033 -0.00067 -0.00060 0.00011 -0.00043 -0.00036 0.00034 0.00045 0.00040 0.00052 0.00052 0.00048 0.00060 0.00039 0.00034 0.00046 -0.00137 -0.00222 -0.00143 -0.00227 -0.00191 -0.00276 0.00023 0.00020 0.00021 0.00024 0.00022 0.00022 0.00021 0.00018 0.00018 0.00063 0.00059 0.00147 0.00143 -0.00008 0.00004 -0.00003 0.00009 0.00005 0.00004 0.00000 -0.00001 0.00004 0.00006 -0.00007 -0.00006 0.00001 0.00000 0.00002 0.00001 -0.00003 -0.00004 -0.00004 -0.00005 0.00000 0.00001 0.00002 0.00003 2.39346 2.91981 2.92031 2.09761 2.09759 2.92057 2.09835 2.09838 2.91839 2.09904 2.09908 2.92025 2.09812 2.09812 2.90955 2.09147 2.09155 2.92145 2.09835 2.09832 2.89497 2.09863 2.09856 2.91791 2.09628 2.09626 2.84776 2.08938 2.09106 2.09108 2.68577 2.68693 2.66736 2.06907 2.66184 2.06967 2.67293 2.07028 2.67644 2.07025 2.07082 1.97840 1.90788 1.90789 1.90625 1.90606 1.85318 1.97796 1.90765 1.90774 1.90639 1.90627 1.85370 1.97094 1.90461 1.90437 1.91282 1.91321 1.85421 1.97877 1.90666 1.90673 1.90707 1.90705 1.85336 1.96274 1.92005 1.91994 1.90680 1.90642 1.84406 1.97833 1.90843 1.90838 1.90553 1.90551 1.85349 1.98473 1.92210 1.92172 1.89413 1.89487 1.84041 1.97202 1.90458 1.90463 1.91248 1.91249 1.85386 2.11054 2.09912 2.07352 1.94758 1.93646 1.93650 1.88152 1.88150 1.87749 2.13974 2.06611 2.07734 2.10155 2.10062 2.08101 2.10438 2.05827 2.12053 2.09608 2.09342 2.09369 2.09462 2.09452 2.09404 2.09241 2.09472 2.09606 3.13957 -1.01299 1.00904 -1.01270 1.11793 3.13995 1.00891 3.13953 -1.12163 3.13920 1.00731 -1.01176 1.00738 -1.12451 3.13960 -1.01230 3.13899 1.11992 3.14060 -1.01126 1.00925 1.00927 3.14060 -1.12208 -1.01123 1.12010 3.14060 3.13721 -1.01632 1.00812 -1.01869 1.11096 3.13541 1.00996 3.13961 -1.11913 3.14077 1.01043 -1.01214 1.00966 -1.12068 3.13994 -1.01125 -3.14159 1.11903 3.13628 1.00615 -1.01608 0.99913 -1.13100 3.12995 -1.01016 -3.14029 1.12066 3.14106 1.00889 -1.00990 -1.01017 3.14084 1.12206 1.00918 -1.12299 3.14141 -0.00580 3.13623 2.13974 -1.00142 -2.15140 0.99063 -3.14159 -1.04304 1.04305 -1.01385 1.08470 -3.11239 1.01378 3.11233 -1.08477 3.13683 -0.00400 -0.00519 3.13717 -3.14043 0.00084 0.00039 -3.14153 3.14083 -0.00032 -0.00002 -3.14118 -0.00037 3.14119 3.14154 -0.00008 -0.00036 3.14146 3.14078 -0.00058 -0.00001 -3.14157 -3.14157 0.00005 0.00037 -3.14125 -3.14145 0.00011 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000386 0.000035 0.009976 0.002033 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.740885e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 10 3 4 18 19 5 20 21 6 22 23 7 24 25 8 26 27 9 28 29 10 30 31 11 32 33 12 34 35 36 13 14 15 37 16 38 17 39 17 40 41 1.2663 1.5451 1.5454 1.11 1.11 1.5455 1.1103 1.1104 1.5444 1.1107 1.1107 1.5454 1.1102 1.1102 1.5397 1.1067 1.1067 1.5459 1.1104 1.1103 1.5321 1.1104 1.1105 1.5441 1.1093 1.1093 1.5073 1.1056 1.1065 1.1065 1.4212 1.4217 1.4114 1.0949 1.4086 1.0952 1.4144 1.0955 1.4162 1.0955 1.0958 -DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A71 A72 A73 A74 A75 3 3 3 4 4 18 2 2 2 5 5 20 2 2 2 6 6 22 3 3 3 7 7 24 4 4 4 8 8 26 5 5 5 9 9 28 6 6 6 10 10 30 7 7 7 11 11 32 1 1 8 9 9 9 34 34 35 10 10 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 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 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 4 18 19 18 19 19 5 20 21 20 21 21 6 22 23 22 23 23 7 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 10 30 31 30 31 31 11 32 33 32 33 33 8 12 12 34 35 36 35 36 36 13 14 14 15 37 37 16 38 38 17 39 39 17 40 40 16 41 41 113.3494 109.3107 109.3148 109.2206 109.2092 106.1863 113.3268 109.297 109.3049 109.2295 109.2202 106.216 112.9285 109.1267 109.1127 109.5896 109.6167 106.2449 113.368 109.2446 109.2494 109.2673 109.2655 106.1957 112.4562 110.0041 110.0074 109.2459 109.2242 105.6734 113.3469 109.3422 109.3404 109.1812 109.1792 106.2022 113.7072 110.1319 110.1033 108.5319 108.541 105.4804 112.9869 109.1261 109.1295 109.575 109.5744 106.2226 120.934 120.2685 118.7975 111.585 110.9487 110.9481 107.8073 107.8051 107.576 122.6064 118.3673 119.0262 120.4064 120.3641 119.2296 120.572 117.9521 121.4758 120.0992 119.9392 119.9616 120.0112 120.0009 119.9879 119.8849 120.0165 120.0985 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 18 18 18 19 19 19 3 3 3 18 18 18 19 19 19 2 2 2 20 20 20 21 21 21 2 2 2 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 6 6 30 30 31 31 7 7 7 32 32 32 33 33 33 1 1 8 8 10 10 14 14 10 10 13 13 12 12 37 37 12 12 38 38 13 13 39 39 14 14 40 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 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 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 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 5 20 21 5 20 21 5 20 21 6 22 23 6 22 23 6 22 23 7 24 25 7 24 25 7 24 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-179.9758 -0.0239 179.9739 180.001 -0.0012 -0.021 179.9929 179.9522 -0.0338 0.001 -179.9965 -179.9967 0.0057 0.0213 -179.9811 -179.9926 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 208.17059999999992 AuxInfo=1/0/N:11,9,7,5,3,2,4,17,15,16,6,13,14,8,12,10,1/E:(9,10)(12,13)/CRV:8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.1/rA:41O1CCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s1s8;s9;s10;s12;s12;s13;s14;s15s16;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.200433 0.000000 6.653347 1.529526 0.000000 4.330369 1.530066 2.526207 0.000000 7.678032 2.526177 1.529546 3.886298 0.000000 2.809212 2.527060 3.887400 1.531977 5.053237 0.000000 9.086130 3.886029 2.526155 5.051908 1.529509 6.374952 0.000000 2.413409 3.898601 5.070913 2.545179 6.388964 1.530618 7.596876 0.000000 10.178389 5.050835 3.884930 6.372131 2.525113 7.577745 1.528419 8.897817 0.000000 1.228708 5.077675 6.399362 3.912082 7.603809 2.550739 8.908821 1.522098 10.128459 0.000000 11.550708 6.365822 5.045727 7.570572 3.878161 8.876298 2.520033 10.115616 1.520290 11.417844 0.000000 2.347863 6.432309 7.659635 5.134604 8.947874 3.929787 10.185104 2.590857 11.466260 1.490662 12.703242 0.000000 3.572477 6.739181 7.770898 5.289752 9.175998 4.404191 10.273321 2.883464 11.648672 2.467513 12.778058 1.377065 0.000000 2.752345 7.544639 8.855915 6.349538 10.070743 5.017705 11.371164 3.843349 12.595198 2.467602 13.882433 1.376986 2.416044 0.000000 4.730512 8.116359 9.101371 6.648248 10.530173 5.799017 11.585019 4.277446 12.984334 3.746620 14.076915 2.384567 1.394913 2.789839 0.000000 4.146171 8.796599 10.043655 7.518915 11.318362 6.277656 12.568793 4.975265 13.839804 3.746669 15.086496 2.384480 2.789728 1.394956 2.415953 0.000000 4.958928 9.047317 10.152596 7.646746 11.525344 6.605492 12.665881 5.149201 14.018275 4.243885 15.176148 2.753222 2.415821 2.416088 1.394643 1.394952 0.000000 5.182456 1.096734 2.161424 2.159283 2.745375 2.763085 4.162563 4.193398 5.147914 5.209733 6.520240 6.603028 7.024123 7.630113 8.402844 8.915610 9.256325 0.000000 5.140628 1.096837 2.158933 2.161907 2.763115 2.745250 4.187255 4.170646 5.189938 5.178615 6.570767 6.584613 7.020447 7.606423 8.404316 8.899637 9.251380 1.765056 0.000000 6.952730 2.158940 1.096835 2.742578 2.159507 4.175354 2.743625 5.190272 4.159251 6.582916 5.142069 7.749721 7.736078 8.992231 9.020165 10.118114 10.130352 2.514636 3.064017 0.000000 6.931649 2.161222 1.096810 2.765074 2.160793 4.176927 2.764522 5.192505 4.188075 6.574620 5.187419 7.753998 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1.110472 9.199972 2.159237 10.375655 2.855467 2.910196 4.194794 4.253416 5.216075 5.242191 4.780318 4.435914 5.457132 5.157140 3.133260 2.576468 6.804797 7.034372 3.095973 2.540769 7.741530 7.944634 1.767594 0.000000 10.325819 5.279315 4.251031 6.687984 2.808097 7.814941 2.178097 9.186327 1.109260 10.369225 2.182279 11.750454 12.100040 12.869730 13.476584 14.169474 14.452398 5.162413 5.457818 4.443949 4.785025 6.810330 7.037654 3.130742 2.579960 7.746679 7.941813 3.093269 2.533541 9.289179 9.455596 0.000000 10.331169 5.280584 4.251338 6.688418 2.809016 7.816578 2.178139 9.186123 1.109257 10.371116 2.182269 11.750500 12.095841 12.872348 13.471431 14.170599 14.449898 5.460825 5.163198 4.785121 4.443239 7.037681 6.809620 2.580501 3.132866 7.948908 7.745122 2.532901 3.093262 9.454724 9.286495 1.774376 0.000000 12.556856 7.362023 6.099922 8.672640 4.781778 9.936777 3.540398 11.231049 2.205148 12.507360 1.105630 13.837866 14.059594 15.023185 15.404173 16.286239 16.466648 7.466145 7.466112 6.265913 6.266598 8.787877 8.788799 4.939687 4.939687 10.023592 10.021020 3.819355 3.818807 11.331836 11.333249 2.531331 2.531132 0.000000 11.955769 6.722786 5.317138 7.861143 4.283165 9.235075 2.842795 10.405874 2.197780 11.765576 1.106502 13.013477 13.106618 14.263219 14.408761 15.466233 15.536721 6.844919 7.073573 5.198914 5.497050 7.779098 7.982576 4.814214 4.472161 9.333554 9.500162 3.164808 2.614932 10.354978 10.510290 2.548121 3.108296 1.787464 0.000000 11.960239 6.723597 5.317148 7.861272 4.283622 9.236259 2.842613 10.405446 2.197783 11.767032 1.106518 13.013274 13.102435 14.265371 14.403617 15.467028 15.534106 7.073956 6.847222 5.494929 5.200061 7.979866 7.780727 4.473644 4.814347 9.502942 9.335136 2.615677 3.163141 10.504403 10.357189 3.108316 2.548283 1.787451 1.785546 0.000000 4.061299 6.307954 7.216020 4.778506 8.700317 4.161031 9.729381 2.647064 11.178647 2.805753 12.264306 2.188959 1.094864 3.447554 2.167949 3.922649 3.435050 6.692761 6.681756 7.128831 7.117513 4.646343 4.630549 8.975021 8.983725 4.718364 4.708711 9.657774 9.666491 2.375054 2.359271 11.397692 11.390927 13.269086 12.255385 12.248754 0.000000 2.458170 7.649301 9.073720 6.576466 10.210659 5.113269 11.608593 4.199556 12.781081 2.675375 14.155441 2.163397 3.431194 1.095200 3.920356 2.189668 3.449160 7.628065 7.635121 9.281675 9.287163 6.862605 6.868780 10.200719 10.194648 5.074682 5.084869 11.777885 11.772937 4.627594 4.632371 12.765163 12.770832 14.986006 14.326482 14.331369 4.339401 0.000000 5.836744 8.800751 9.675828 7.269755 11.175605 6.594888 12.155356 5.057014 13.627312 4.742244 14.662977 3.449572 2.176151 3.920977 1.095515 3.442798 2.179071 9.162725 9.151559 9.535781 9.524010 7.083018 7.068655 11.453876 11.463452 7.063707 7.055343 12.035992 12.045772 4.763415 4.752583 13.861491 13.853565 15.687931 14.613590 14.605709 2.492807 5.015850 0.000000 4.884316 9.836633 11.160018 8.587445 12.418718 7.261219 13.736739 6.041470 15.001660 4.689572 16.309392 3.449702 3.923343 2.174267 3.442673 1.095494 2.180944 9.896600 9.899384 11.265447 11.267378 8.725952 8.727830 12.469015 12.466392 7.334465 7.340014 13.825689 13.823731 6.224680 6.226346 15.038061 15.040854 17.196736 16.420438 16.422783 5.018135 2.528257 4.348011 0.000000 6.151862 10.299757 11.402127 8.855258 12.819673 7.829912 13.962761 6.355550 15.361346 5.442390 16.523311 3.935839 3.440878 3.439424 2.179904 2.182393 1.095808 10.520985 10.516051 11.362764 11.357373 8.805916 8.799438 12.994320 12.998517 8.110761 8.108780 13.927582 13.932060 6.269204 6.264776 15.507930 15.504670 17.498346 16.537484 16.534125 4.337397 4.358611 2.509693 2.513261 0.000000 2.1155453 0.0877035 0.0846153 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= 200 200 201 202 204 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 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= 11325 NPrTT= 56374 LenC2= 8581 LenP2D= 27009. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.01D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 199 199 200 200 200 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -697.920354360528 -698.078948987670 -0.158594627142 -698.259677647345 -0.180728659675 -695.405495709007 2.854181938337 -697.988784439330 -2.583288730323 -698.338320098168 -0.349535658838 -698.356723713487 -0.018403615319 -698.358107889947 -0.001384176460 -698.358317976216 -0.000210086268 -698.358320732317 -0.000002756101 -698.358626249694 -0.000305517377 -698.358626125793 0.000000123901 -698.358626482358 -0.000000356565 -698.358626531417 -0.000000049060 -698.358626537340 -0.000000005923 -698.358626537478 -0.000000000138 -698.358626537488 -0.000000000009 -698.358626537508 -0.000000000020 -698.358626538 18 6.956901055258e+02 -3.756912807285e+03 1.295866117397e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339696. IVT= 163820 IEndB= 163820 NGot= 939524096 MDV= 654436021 LenX= 654436021 LenY= 654388056 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.84369654e-01 1.13976850e+00 1.09549942e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010868916 -0.053683802 0.000083825 -0.001583773 0.011115839 0.000656762 0.000228163 -0.011373579 -0.000957814 -0.004797317 -0.009610201 0.000326180 -0.000641543 0.011340798 0.000606241 -0.002510675 0.001620889 0.000955695 0.000518115 -0.011455449 -0.000730682 0.006170583 -0.010608583 -0.000907874 0.000801606 0.006018767 0.000402516 -0.004002056 0.034281921 -0.001530657 0.006826131 -0.001731521 -0.000097452 0.043233940 -0.010606899 0.001197050 -0.011251174 0.030328322 0.000244397 -0.028171358 -0.014723724 -0.000312532 -0.001190165 0.014103010 -0.000004117 -0.009029427 -0.009229800 -0.000169647 -0.012049689 0.006642570 -0.000146476 0.000436276 -0.004954790 -0.005974649 -0.000190007 -0.005369287 0.005464549 -0.000087410 0.005575036 -0.005668737 -0.000304944 0.004903639 0.006175536 0.000538292 0.005928409 -0.006074835 0.000405332 0.005637085 0.006360618 0.000314346 -0.005497579 0.005587714 0.000208478 -0.004876109 -0.006058150 -0.000253885 -0.004591207 -0.004162255 0.000058150 -0.004863406 0.003767554 0.000153473 0.005003275 0.006227628 -0.000253260 0.005560733 -0.005685491 -0.002212011 0.008869955 -0.002921638 -0.001562614 0.008693374 0.003739304 -0.001565266 -0.005474212 -0.005782879 -0.000862648 -0.005961942 0.005379590 0.008245307 -0.001523254 -0.000349937 0.000419297 0.005137572 -0.005181775 0.000900138 0.004813929 0.005583681 0.007544056 -0.000468149 0.000055492 0.007276359 -0.004808867 0.000053472 -0.001058737 0.006509662 -0.000015073 -0.005503200 -0.003582916 -0.000061371 -0.006065799 0.002910491 -0.000073766 0.053683802 0.009519372 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -698.371515775291 -698.372632338286 -0.001116562995 -698.372510036246 0.000122302040 -698.372649301675 -0.000139265430 -698.372654437934 -0.000005136258 -698.373076033180 -0.000421595246 -698.373076177822 -0.000000144642 -698.373076156485 0.000000021337 -698.373076265753 -0.000000109268 -698.373076271073 -0.000000005320 -698.373076271859 -0.000000000786 -698.373076271912 -0.000000000052 -698.373076271932 -0.000000000020 -698.373076272 13 6.945386815961e+02 -3.719854990168e+03 1.278011578987e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339696. IVT= 163820 IEndB= 163820 NGot= 939524096 MDV= 654436021 LenX= 654436021 LenY= 654388056 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= 23871 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.751276 -9.986909 -9.923329 -9.921837 -9.921817 -9.919394 -9.917336 -9.914412 -9.904589 -9.887038 -9.886918 -9.884328 -9.883337 -9.883033 -9.882033 -9.881873 -9.876342 -0.946133 -0.788086 -0.730734 -0.717081 -0.701152 -0.687308 -0.684142 -0.652684 -0.612830 -0.578626 -0.559564 -0.547636 -0.521361 -0.509320 -0.505536 -0.492542 -0.460529 -0.429302 -0.421832 -0.416373 -0.409652 -0.398183 -0.395255 -0.384346 -0.377007 -0.368358 -0.366742 -0.354992 -0.348351 -0.345738 -0.328205 -0.324629 -0.322872 -0.310759 -0.308330 -0.301885 -0.296440 -0.295871 -0.282218 -0.279480 -0.273916 -0.271082 -0.268257 -0.255380 -0.239443 -0.235878 -0.200232 -0.094593 -0.048626 -0.008260 0.081221 0.082037 0.089124 0.092291 0.099990 0.100296 0.109459 0.121586 0.122242 0.125792 0.132174 0.140568 0.140969 0.148603 0.156163 0.158441 0.158874 0.164475 0.172183 0.175575 0.180031 0.182774 0.183835 0.191719 0.197630 0.199986 0.200266 0.210130 0.211990 0.222540 0.224631 0.228591 0.233075 0.240046 0.245720 0.251085 0.253325 0.265319 0.269540 0.277004 0.279917 0.281838 0.284318 0.294346 0.306199 0.311189 0.317545 0.321285 0.321523 0.322517 0.335781 0.339729 0.340285 0.346439 0.357018 0.364436 0.370970 0.373384 0.379858 0.382276 0.382507 0.399840 0.407964 0.411850 0.416003 0.427204 0.429177 0.450747 0.455637 0.459747 0.472022 0.473563 0.488659 0.493619 0.499098 0.514825 0.523533 0.525549 0.536150 0.555162 0.556739 0.581192 0.590044 0.610214 0.617596 0.626514 0.663405 0.702717 0.720618 0.724366 0.798613 0.799793 0.837161 0.843303 0.876138 0.884838 0.905911 0.914680 0.938858 0.945889 0.959456 0.968934 0.977544 0.978170 0.982900 0.990877 1.019890 1.020574 1.036169 1.044977 1.053333 1.081729 1.087210 1.119177 1.121183 1.123929 1.128393 1.148292 1.160278 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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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 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 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 1.13254 0.85915 0.97607 0.86982 1.35075 1.06234 0.95117 0.45088 0.21248 0.35377 1.17431 0.81421 0.72342 0.62020 0.85766 0.87826 0.91629 0.04729 0.13949 0.21295 1.17431 0.81421 0.72339 0.61908 0.85982 0.87732 0.91370 0.04968 0.14486 0.20485 1.17431 0.81421 0.72246 0.62227 0.86148 0.87776 0.91239 0.05026 0.14403 0.19146 1.17431 0.81422 0.72383 0.61815 0.85908 0.87767 0.91453 0.04722 0.14167 0.20242 1.17428 0.81421 0.72198 0.62829 0.84330 0.88687 0.93160 0.04154 0.10979 0.23615 1.17432 0.81423 0.72484 0.61181 0.85884 0.87667 0.91348 0.03964 0.14035 0.19903 1.17425 0.81412 0.72302 0.65646 0.87077 0.89836 0.91373 0.09556 0.16975 0.21492 1.17431 0.81428 0.72447 0.60714 0.85290 0.87925 0.91654 0.05023 0.13908 0.19880 1.17466 0.81372 0.79054 0.37082 0.93528 0.86022 0.65272 0.04842 0.05287 0.18556 1.17427 0.81436 0.72499 0.68403 0.88656 0.89629 0.91558 0.17382 0.19368 0.23320 1.17438 0.81385 0.75373 0.47329 0.90543 0.91530 0.77869 -0.09238 -0.24146 0.23484 1.17439 0.81399 0.75322 0.57117 0.93956 0.92406 0.74397 0.09468 0.08620 0.24276 1.17441 0.81400 0.75577 0.55838 0.91452 0.96226 0.72470 0.03291 0.19678 0.21553 1.17441 0.81410 0.75369 0.53250 0.91195 0.94057 0.75421 -0.03019 0.15328 0.24486 1.17441 0.81413 0.75500 0.53253 0.93524 0.91987 0.75046 0.09403 0.00972 0.24555 1.17445 0.81413 0.75927 0.53069 0.93798 0.91842 0.73617 0.12399 -0.00863 0.23858 0.51364 0.29079 0.51365 0.29086 0.51383 0.29549 0.51383 0.29556 0.51393 0.29864 0.51393 0.29891 0.51363 0.29615 0.51363 0.29613 0.51197 0.26973 0.51204 0.27035 0.51359 0.29915 0.51360 0.29915 0.50772 0.25699 0.50779 0.25761 0.51418 0.29065 0.51418 0.29063 0.51144 0.27334 0.51099 0.27957 0.51099 0.27959 0.51829 0.23472 0.50971 0.21232 0.51567 0.25444 0.51538 0.25168 0.51542 0.25157 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 O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.218971 -0.384073 -0.381218 -0.370630 -0.373096 -0.387989 -0.353219 -0.530943 -0.356984 0.115206 -0.696760 0.284344 -0.344005 -0.349260 -0.249374 -0.230949 -0.225048 0.195571 0.195494 0.190675 0.190616 0.187437 0.187164 0.190223 0.190236 0.218302 0.217611 0.187254 0.187252 0.235285 0.234604 0.195169 0.195184 0.215225 0.209438 0.209421 0.246995 0.277970 0.229886 0.232947 0.233013 0.00000 -3.27140955e-01 1.19680215e+00 2.89146760e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8315 3.0420 0.0735 3.1544 -91.2838 -107.5351 -106.7322 -8.2744 -0.1886 0.0511 10.5665 -5.6847 -4.8818 -8.2744 -0.1886 0.0511 -267.4074 14.9418 0.4627 -47.4627 9.0557 0.5941 -9.6089 -5.3317 1.0089 -1.0493 -15168.5023 -726.6508 -173.0770 -152.5469 5.2298 -76.8461 -6.1761 8.3452 -7.0692 -2716.3782 -2812.4309 -148.6722 4.4373 -0.3518 16.2236 0 -698.3730763 5.667E-9 7.192E-5 7.8559559,-4.2264453,-3.6295106,-6.1517775,-0.1401874,0.0380138 C01 [X(C16H24O1)] -0.327141 1.1968021 0.0289147 @ 0.000038215 -0.000384362 0.000013006 -0.000002857 0.000039101 -0.000002470 -0.000014246 -0.000045896 0.000003557 -0.000015668 -0.000030609 0.000008322 0.000013729 0.000050065 0.000007553 -0.000013451 0.000062904 -0.000023927 -0.000027784 -0.000039214 0.000002594 -0.000044817 -0.000130598 0.000139210 0.000015047 0.000014858 0.000002708 -0.000142132 0.000492923 -0.000125998 -0.000028137 -0.000018260 0.000006988 0.000230636 -0.000101477 0.000041983 0.000089552 -0.000017657 0.000000057 -0.000128221 -0.000067304 0.000011923 -0.000035576 0.000081623 -0.000002573 0.000035606 -0.000097138 -0.000003760 -0.000049410 0.000075936 -0.000000110 -0.000004568 -0.000020039 -0.000015785 0.000004444 -0.000020601 0.000020732 0.000007130 0.000019370 -0.000025673 -0.000004900 0.000023044 0.000013680 0.000009483 0.000028112 -0.000019425 -0.000000170 0.000022647 0.000019931 0.000000548 -0.000017352 0.000020216 -0.000001545 -0.000021920 -0.000024325 0.000000847 -0.000037033 0.000000887 0.000016237 -0.000043831 0.000024363 0.000005287 0.000020427 0.000015635 0.000000858 0.000017377 -0.000025350 -0.000001968 0.000057569 -0.000048325 0.000026563 0.000060735 -0.000023342 -0.000000770 -0.000018973 -0.000019624 -0.000004397 -0.000016233 0.000017697 0.000023420 -0.000004529 -0.000002941 0.000007860 0.000018836 -0.000022572 0.000012384 0.000019650 0.000017095 0.000021178 0.000016407 -0.000002387 0.000029619 -0.000007472 0.000002114 -0.000011958 0.000021281 -0.000004017 -0.000033495 -0.000002436 0.000001747 -0.000022574 0.000000068 0.000000608 208.17059999999992 AuxInfo=1/0/N:11,9,7,5,3,2,4,17,15,16,6,13,14,8,12,10,1/E:(9,10)(12,13)/CRV:8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.1/rA:41O1CCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s1s8;s9;s10;s12;s12;s13;s14;s15s16;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000080148 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C16H24O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 208.17059999999992 0 1 AuxInfo=1/0/N:11,9,7,5,3,2,4,17,15,16,6,13,14,8,12,10,1/E:(9,10)(12,13)/CRV:8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.1/rA:41O1CCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s1s8;s9;s10;s12;s12;s13;s14;s15s16;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23453.inp" -scrdir="/scratch/" chk=000080148-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000080148 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000494 0.000072 0.065881 0.016788 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.792623e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1048.9316247371 218 504 218 64 64 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 0 208.17059999999992 AuxInfo=1/0/N:11,9,7,5,3,2,4,17,15,16,6,13,14,8,12,10,1/E:(9,10)(12,13)/CRV:8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.1/rA:41O1CCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s1s8;s9;s10;s12;s12;s13;s14;s15s16;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.261167 0.000000 6.736157 1.545125 0.000000 4.355697 1.545382 2.582319 0.000000 7.794089 2.582087 1.545505 3.965466 0.000000 2.820683 2.575435 3.960478 1.544369 5.157513 0.000000 9.226099 3.965540 2.582897 5.165217 1.545364 6.505961 0.000000 2.438279 3.947014 5.145990 2.563672 6.492677 1.539720 7.728886 0.000000 10.352001 5.165031 3.966524 6.512267 2.582944 7.740452 1.545936 9.059976 0.000000 1.266289 5.147186 6.490736 3.943020 7.729255 2.571925 9.058521 1.532052 10.312193 0.000000 11.751129 6.506560 5.159417 7.741736 3.961362 9.066900 2.576524 10.305406 1.544079 11.627110 0.000000 2.408248 6.512330 7.760871 5.178878 9.082212 3.966738 10.343591 2.616109 11.658442 1.507317 12.920056 0.000000 3.704626 6.913980 7.966587 5.436598 9.401082 4.544801 10.522777 3.014670 11.929736 2.569125 13.082442 1.421173 0.000000 2.825451 7.662536 8.996004 6.430779 10.244611 5.087102 11.569310 3.906082 12.827543 2.515844 14.140158 1.421677 2.449813 0.000000 4.866257 8.313267 9.325543 6.821473 10.780125 5.955502 11.864007 4.426038 13.291988 3.856776 14.411043 2.458106 1.411417 2.825462 0.000000 4.233914 8.943520 10.217049 7.635723 11.521063 6.377215 12.799326 5.073969 14.101189 3.820214 15.375541 2.458139 2.827850 1.408605 2.449924 0.000000 5.080337 9.232946 10.366928 7.806492 11.766274 6.745994 12.936767 5.285992 14.318097 4.346649 15.504082 2.840032 2.448446 2.446476 1.414393 1.416179 0.000000 5.216167 1.109964 2.180303 2.179360 2.811735 2.800623 4.253764 4.235530 5.283876 5.266714 6.686910 6.680850 7.208332 7.738032 8.609333 9.055376 9.444001 0.000000 5.223441 1.109952 2.180347 2.179205 2.810988 2.802054 4.253978 4.233840 5.283372 5.268417 6.687338 6.679754 7.201218 7.740723 8.601480 9.055971 9.439838 1.775074 0.000000 7.026418 2.180413 1.110349 2.812132 2.179868 4.250479 2.810489 5.266519 4.253645 6.668424 5.275574 7.850152 7.938293 9.128288 9.257239 10.294040 10.354475 2.535940 3.096057 0.000000 7.031650 2.180533 1.110374 2.811417 2.179766 4.251114 2.811359 5.264541 4.253838 6.669328 5.276708 7.848614 7.930982 9.130084 9.249030 10.293974 10.349901 3.096124 2.536783 1.776065 0.000000 4.794286 2.178698 2.807883 1.110712 4.250751 2.183806 5.280048 2.798629 6.688760 4.230747 7.817130 5.313283 5.396104 6.616417 6.728856 7.740213 7.791381 2.534352 3.094046 2.580188 3.131162 0.000000 4.800311 2.178534 2.809064 1.110739 4.250847 2.184175 5.281369 2.795187 6.689163 4.231461 7.818638 5.310848 5.386189 6.618228 6.718505 7.739791 7.785661 3.094055 2.532747 3.134506 2.580673 1.776983 0.000000 7.769395 2.810774 2.179978 4.252765 1.110232 5.274754 2.180149 6.671193 2.811240 7.810991 4.250703 9.203381 9.614447 10.303742 11.004030 11.609020 11.929574 3.135368 2.582698 3.095324 2.534682 4.785003 4.442333 0.000000 7.763493 2.809806 2.180037 4.252750 1.110227 5.273351 2.180122 6.672110 2.811660 7.809340 4.250383 9.203961 9.620029 10.301265 11.010539 11.608293 11.932981 2.582453 3.132499 2.535763 3.095301 4.443924 4.785079 1.775616 0.000000 2.731314 2.815074 4.257961 2.186163 5.286216 1.106727 6.694834 2.172320 7.829915 2.797875 9.206409 4.230836 4.974452 5.192840 6.354983 6.525418 7.024299 2.584277 3.135163 4.452282 4.793171 2.545387 3.102155 5.464216 5.166722 0.000000 2.741932 2.811510 4.256647 2.186209 5.282766 1.106733 6.693201 2.172043 7.826730 2.801923 9.204772 4.231917 4.969117 5.198356 6.349590 6.528755 7.022857 3.126973 2.581964 4.791427 4.454638 3.101913 2.548977 5.164635 5.456632 1.763944 0.000000 9.445758 4.255265 2.812920 5.284988 2.181214 6.688519 1.110358 7.809832 2.179628 9.188952 2.802738 10.411109 10.497186 11.675473 11.805235 12.862348 12.924510 4.789696 4.449261 3.134458 2.584391 5.459947 5.165064 2.536903 3.096445 7.048916 6.822732 0.000000 9.441161 4.254887 2.813402 5.285433 2.181176 6.687755 1.110338 7.811077 2.179587 9.187930 2.801845 10.412076 10.502866 11.673683 11.811902 12.862138 12.928194 4.447511 4.789543 2.583989 3.136783 5.164177 5.463238 3.096432 2.536417 6.821113 7.046629 1.775883 0.000000 3.154992 4.245685 5.272140 2.800293 6.682071 2.186469 7.816423 1.110406 9.199307 2.159069 10.372966 2.857650 2.919400 4.193118 4.261610 5.216108 5.246305 4.442532 4.778800 5.156068 5.447866 2.575903 3.120564 7.033150 6.809227 2.545381 3.096000 7.937260 7.740049 0.000000 3.157677 4.245658 5.275211 2.804327 6.682409 2.186152 7.819165 1.110473 9.199972 2.159237 10.375655 2.855468 2.910196 4.194794 4.253417 5.216075 5.242191 4.780318 4.435913 5.457132 5.157139 3.133260 2.576467 6.804797 7.034372 3.095973 2.540769 7.741530 7.944634 1.767595 0.000000 10.325819 5.279315 4.251031 6.687984 2.808097 7.814940 2.178096 9.186327 1.109259 10.369224 2.182279 11.750454 12.100039 12.869730 13.476584 14.169473 14.452398 5.162412 5.457818 4.443948 4.785024 6.810330 7.037654 3.130742 2.579959 7.746679 7.941813 3.093269 2.533540 9.289178 9.455595 0.000000 10.331169 5.280584 4.251338 6.688419 2.809016 7.816578 2.178139 9.186122 1.109258 10.371115 2.182269 11.750499 12.095840 12.872348 13.471431 14.170598 14.449898 5.460824 5.163198 4.785120 4.443238 7.037680 6.809620 2.580501 3.132866 7.948908 7.745121 2.532901 3.093262 9.454724 9.286494 1.774376 0.000000 12.556856 7.362023 6.099922 8.672640 4.781778 9.936777 3.540398 11.231049 2.205148 12.507360 1.105630 13.837866 14.059594 15.023185 15.404173 16.286238 16.466648 7.466145 7.466112 6.265913 6.266598 8.787878 8.788799 4.939687 4.939687 10.023593 10.021020 3.819355 3.818807 11.331836 11.333248 2.531332 2.531133 0.000000 11.955769 6.722787 5.317138 7.861143 4.283166 9.235075 2.842795 10.405874 2.197780 11.765576 1.106503 13.013477 13.106618 14.263219 14.408761 15.466233 15.536721 6.844919 7.073574 5.198913 5.497050 7.779099 7.982577 4.814214 4.472161 9.333555 9.500162 3.164809 2.614932 10.354978 10.510289 2.548122 3.108297 1.787464 0.000000 11.960239 6.723597 5.317149 7.861272 4.283623 9.236260 2.842613 10.405447 2.197783 11.767032 1.106518 13.013275 13.102435 14.265371 14.403618 15.467028 15.534107 7.073956 6.847223 5.494929 5.200061 7.979866 7.780728 4.473644 4.814347 9.502943 9.335136 2.615678 3.163141 10.504404 10.357189 3.108316 2.548284 1.787451 1.785546 0.000000 4.061299 6.307954 7.216020 4.778506 8.700318 4.161031 9.729381 2.647064 11.178647 2.805753 12.264307 2.188958 1.094863 3.447554 2.167949 3.922648 3.435050 6.692761 6.681757 7.128831 7.117514 4.646343 4.630549 8.975021 8.983725 4.718364 4.708712 9.657774 9.666492 2.375055 2.359272 11.397692 11.390927 13.269087 12.255386 12.248755 0.000000 2.458170 7.649302 9.073720 6.576466 10.210659 5.113270 11.608594 4.199557 12.781081 2.675375 14.155441 2.163397 3.431194 1.095200 3.920355 2.189667 3.449160 7.628066 7.635121 9.281675 9.287164 6.862605 6.868780 10.200720 10.194648 5.074682 5.084869 11.777885 11.772938 4.627595 4.632372 12.765163 12.770832 14.986007 14.326482 14.331370 4.339401 0.000000 5.836744 8.800751 9.675828 7.269754 11.175604 6.594888 12.155356 5.057014 13.627312 4.742244 14.662977 3.449572 2.176151 3.920977 1.095515 3.442799 2.179071 9.162725 9.151559 9.535781 9.524011 7.083018 7.068654 11.453876 11.463452 7.063707 7.055343 12.035992 12.045772 4.763415 4.752583 13.861490 13.853565 15.687931 14.613590 14.605709 2.492806 5.015851 0.000000 4.884316 9.836632 11.160017 8.587444 12.418718 7.261219 13.736740 6.041470 15.001660 4.689572 16.309392 3.449702 3.923344 2.174267 3.442673 1.095494 2.180944 9.896600 9.899384 11.265448 11.267378 8.725951 8.727829 12.469015 12.466392 7.334464 7.340014 13.825689 13.823731 6.224679 6.226347 15.038060 15.040854 17.196736 16.420438 16.422783 5.018135 2.528257 4.348012 0.000000 6.151862 10.299756 11.402126 8.855257 12.819673 7.829912 13.962762 6.355550 15.361347 5.442390 16.523311 3.935839 3.440878 3.439424 2.179903 2.182393 1.095808 10.520985 10.516051 11.362764 11.357374 8.805915 8.799438 12.994320 12.998517 8.110761 8.108780 13.927582 13.932060 6.269204 6.264776 15.507930 15.504670 17.498346 16.537484 16.534125 4.337396 4.358610 2.509693 2.513261 0.000000 C16H24O 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 0 208.17059999999992 AuxInfo=1/0/N:11,9,7,5,3,2,4,17,15,16,6,13,14,8,12,10,1/E:(9,10)(12,13)/CRV:8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.1/rA:41O1CCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s1s8;s9;s10;s12;s12;s13;s14;s15s16;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.1155450 0.0877035 0.0846153 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= 11325 NPrTT= 56374 LenC2= 8581 LenP2D= 27009. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.01D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 199 199 200 200 200 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -697.963046334580 -698.107508511643 -0.144462177063 -698.241116453102 -0.133607941459 -695.551579940389 2.689536512713 -698.018939925727 -2.467359985338 -698.355999339076 -0.337059413349 -698.368250327210 -0.012250988135 -698.372171765522 -0.003921438312 -698.372650951069 -0.000479185547 -698.372654049570 -0.000003098501 -698.373074900931 -0.000420851361 -698.373074344449 0.000000556482 -698.373075250422 -0.000000905973 -698.373075259158 -0.000000008736 -698.373075289207 -0.000000030049 -698.373075294849 -0.000000005642 -698.373075294915 -0.000000000066 -698.373075294950 -0.000000000035 -698.373075295 18 6.945386866242e+02 -3.719854938340e+03 1.278011551683e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340064. IVT= 164188 IEndB= 164188 NGot= 402653184 MDV= 117564741 LenX= 117564741 LenY= 117516776 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= 23871 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= 402652552 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290187930. 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= 23871 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= 9.86D-15 1.00D-09 XBig12= 3.16D+02 1.12D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 9.86D-15 1.00D-09 XBig12= 1.06D+02 2.80D+00. 123 vectors produced by pass 2 Test12= 9.86D-15 1.00D-09 XBig12= 3.30D-01 7.31D-02. 122 vectors produced by pass 3 Test12= 9.86D-15 1.00D-09 XBig12= 9.66D-05 1.47D-03. 56 vectors produced by pass 4 Test12= 9.86D-15 1.00D-09 XBig12= 2.16D-08 1.36D-05. 4 vectors produced by pass 5 Test12= 9.86D-15 1.00D-09 XBig12= 2.16D-12 2.01D-07. 2 vectors produced by pass 6 Test12= 9.86D-15 1.00D-09 XBig12= 6.01D-16 3.85D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 553 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 248.953 9.125 168.868 0.065 -0.112 109.273 345.340 25.617 348.542 0.182 -0.469 186.766 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2025S 2017-06-12T02:10:53.000+02:00 -18.75128 -9.98691 -9.92333 -9.92184 -9.92182 -9.91939 -9.91734 -9.91441 -9.90459 -9.88704 -9.88692 -9.88433 -9.88334 -9.88303 -9.88203 -9.88187 -9.87634 -0.94613 -0.78809 -0.73073 -0.71708 -0.70115 -0.68731 -0.68414 -0.65268 -0.61283 -0.57863 -0.55956 -0.54764 -0.52136 -0.50932 -0.50554 -0.49254 -0.46053 -0.42930 -0.42183 -0.41637 -0.40965 -0.39818 -0.39525 -0.38435 -0.37701 -0.36836 -0.36674 -0.35499 -0.34835 -0.34574 -0.32820 -0.32463 -0.32287 -0.31076 -0.30833 -0.30189 -0.29644 -0.29587 -0.28222 -0.27948 -0.27392 -0.27108 -0.26826 -0.25538 -0.23944 -0.23588 -0.20023 -0.09459 -0.04863 -0.00826 0.08122 0.08204 0.08912 0.09229 0.09999 0.10030 0.10946 0.12159 0.12224 0.12579 0.13217 0.14057 0.14097 0.14860 0.15616 0.15844 0.15887 0.16448 0.17218 0.17557 0.18003 0.18277 0.18383 0.19172 0.19763 0.19999 0.20027 0.21013 0.21199 0.22254 0.22463 0.22859 0.23307 0.24005 0.24572 0.25109 0.25333 0.26532 0.26954 0.27700 0.27992 0.28184 0.28432 0.29435 0.30620 0.31119 0.31754 0.32129 0.32152 0.32252 0.33578 0.33973 0.34028 0.34644 0.35702 0.36444 0.37097 0.37338 0.37986 0.38228 0.38251 0.39984 0.40797 0.41185 0.41600 0.42720 0.42918 0.45075 0.45564 0.45975 0.47202 0.47356 0.48866 0.49362 0.49910 0.51482 0.52353 0.52555 0.53615 0.55516 0.55674 0.58119 0.59004 0.61021 0.61760 0.62651 0.66341 0.70271 0.72062 0.72437 0.79860 0.79980 0.83716 0.84330 0.87614 0.88484 0.90591 0.91468 0.93886 0.94589 0.95945 0.96894 0.97754 0.97817 0.98290 0.99088 1.01989 1.02057 1.03617 1.04498 1.05333 1.08173 1.08721 1.11918 1.12118 1.12393 1.12839 1.14829 1.16028 1.17106 1.17517 1.17540 1.18560 1.19849 1.22523 1.27824 1.28043 1.29857 1.34060 1.39951 1.46002 1.49037 1.56303 1.66603 22.31645 22.49376 22.50696 22.54350 22.55521 22.58238 22.59638 22.61935 22.64549 22.66497 22.67408 22.68349 22.68989 22.69509 22.69877 22.76777 41.54525 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 O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.218969 -0.384074 -0.381217 -0.370629 -0.373095 -0.387992 -0.353219 -0.530943 -0.356981 0.115197 -0.696761 0.284368 -0.344021 -0.349264 -0.249379 -0.230954 -0.225043 0.195572 0.195493 0.190673 0.190617 0.187437 0.187164 0.190221 0.190237 0.218303 0.217611 0.187255 0.187251 0.235283 0.234606 0.195169 0.195183 0.215225 0.209438 0.209421 0.246998 0.277973 0.229887 0.232949 0.233011 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 O C C C C C C C C C C C C C C C C -0.218969 0.006992 0.000073 0.003973 0.007363 0.047922 0.021287 -0.061055 0.033371 0.115197 -0.062678 0.284368 -0.097024 -0.071291 -0.019492 0.001996 0.007968 0.00000 3.24923416e-01 1.19775743e+00 1.03020670e-03 2.48953213e+02 9.12494689e+00 1.68868413e+02 6.46452886e-02 -1.12234979e-01 1.09272580e+02 -0.0009 -0.0006 0.0011 2.0802 4.2569 8.1620 20.8483 28.8792 41.4614 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 20.7092 28.8726 41.4011 46.0052 70.4911 80.6927 81.6421 110.3519 121.3098 141.8377 145.1952 154.8563 164.5524 169.4415 228.7564 238.2423 309.9997 325.1122 385.5858 400.5954 415.3885 441.5241 470.3490 503.2263 566.7733 613.4642 647.8295 697.4481 720.5503 723.1390 734.0310 757.8617 778.6666 779.0973 825.5791 859.7210 884.3241 887.6962 940.0460 956.1863 965.8507 989.8589 990.8962 991.5681 1010.2644 1014.8107 1015.4549 1027.5012 1041.3965 1067.4839 1074.7829 1080.3208 1083.6637 1090.5993 1096.8363 1122.5168 1172.6088 1184.3576 1187.2246 1197.2732 1213.5228 1222.7584 1247.9888 1255.6915 1276.0451 1281.6066 1286.9928 1288.1346 1298.1345 1298.6299 1312.1086 1320.9713 1342.4146 1354.3837 1357.5162 1361.1777 1387.5934 1390.0984 1432.9204 1436.5355 1460.8508 1462.1514 1464.6034 1467.3045 1473.3060 1477.2092 1478.6208 1479.8664 1485.6462 1489.5094 1571.8633 1599.6480 1613.2759 2948.0323 2950.8070 2951.6330 2956.4936 2957.9161 2963.4027 2969.2819 2972.2304 2983.8134 2988.1934 2995.8458 2996.1213 3002.7821 3011.3830 3026.8284 3039.9933 3059.3548 3068.8617 3070.7232 3128.0046 3138.2424 3149.6134 3158.6548 3169.0626 3.9638 4.3070 4.5058 1.7053 3.7028 3.4704 1.7030 2.7353 1.7470 4.6406 2.6511 1.9277 2.7997 4.1613 1.1309 3.8391 4.4001 4.0856 3.9476 2.8126 3.2089 4.0169 3.3669 3.6040 2.2477 6.4265 6.3934 1.8329 1.0750 1.0761 1.1362 1.3423 2.5509 1.9187 1.3264 1.2486 1.3151 1.9039 1.3235 1.3253 5.3460 6.0246 4.8151 1.3755 1.2833 1.1980 3.6130 2.0686 3.1641 2.8579 2.3314 2.0848 1.7857 2.0965 1.3861 2.8329 1.0722 1.8144 1.1380 1.5664 1.4853 1.5764 1.3191 1.4687 1.1598 1.0643 1.4704 1.0614 1.0930 1.1319 1.4092 1.4080 1.5351 1.6676 1.6477 1.6875 9.5435 1.2182 1.2132 1.9103 1.0740 1.0722 1.0669 1.0792 1.0825 1.0422 1.9002 1.1649 1.0913 1.0953 6.8228 6.8011 6.6930 1.0589 1.0587 1.0590 1.0594 1.0598 1.0590 1.0584 1.0368 1.0964 1.0982 1.0604 1.1004 1.0974 1.1035 1.1047 1.1046 1.1033 1.1007 1.0993 1.0850 1.0880 1.0923 1.0960 1.1013 0.0010 0.0021 0.0046 0.0021 0.0108 0.0133 0.0067 0.0196 0.0151 0.0550 0.0329 0.0272 0.0447 0.0704 0.0349 0.1284 0.2491 0.2544 0.3458 0.2659 0.3262 0.4614 0.4389 0.5377 0.4254 1.4250 1.5809 0.5253 0.3288 0.3316 0.3607 0.4542 0.9113 0.6862 0.5326 0.5437 0.6060 0.8839 0.6891 0.7139 2.9383 3.4780 2.7855 0.7968 0.7717 0.7269 2.1950 1.2867 2.0218 1.9188 1.5868 1.4336 1.2355 1.4692 0.9825 2.1031 0.8686 1.4995 0.9451 1.3229 1.2888 1.3887 1.2104 1.3644 1.1127 1.0299 1.4349 1.0376 1.0852 1.1246 1.4294 1.4476 1.6299 1.8023 1.7890 1.8422 10.8264 1.3870 1.4677 2.3227 1.3505 1.3506 1.3484 1.3690 1.3845 1.3400 2.4477 1.5031 1.4192 1.4318 9.9321 10.2536 10.2633 5.4221 5.4315 5.4359 5.4560 5.4632 5.4791 5.4980 5.3967 5.7514 5.7778 5.6074 5.8202 5.8297 5.8959 5.9631 6.0147 6.0843 6.1075 6.1071 6.2548 6.3133 6.3841 6.4426 6.5164 0.0061 0.3731 0.9819 0.2005 1.6912 0.2469 0.1003 1.0551 0.0055 0.8648 0.0199 0.0038 0.5630 0.3300 0.0021 4.1585 2.7347 4.6347 0.7028 0.0300 1.0844 0.2667 2.4378 4.0959 5.4888 0.1960 10.2812 45.9450 28.1071 0.9985 16.1854 25.3369 8.5641 12.9338 0.0477 0.6005 0.0222 6.5214 3.1339 0.0092 45.8696 2.2668 0.3122 0.5337 0.1253 0.4524 11.8137 0.4602 2.8881 3.3579 0.3184 0.1384 6.6340 3.8177 0.1517 6.6228 4.2169 0.2924 29.1272 15.4770 0.0021 78.5740 0.0196 47.7454 0.0937 0.0113 45.1305 0.4223 0.0580 0.0027 8.5062 27.2616 18.8994 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