Gaussian 09 GINC-KIMIK2078 CBGUSER 000015449 EM64L-G09RevD.01 22-Apr-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 172.13849999999996 0 1 AuxInfo=1/0/N:14,13,12,10,8,6,4,2,3,5,7,9,11,1/rA:42OCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s1s9;s10;s11;s12;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19151.inp" -scrdir="/scratch/" chk=000015449.chk nprocshared=4 mem=3GB #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 000015449 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 16 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 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 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 1.0078250 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 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 11 42 3 4 15 16 5 17 18 6 19 20 7 21 22 8 23 24 9 25 26 10 27 28 11 29 30 12 31 32 13 33 14 34 35 36 37 38 39 40 41 1.4247 0.9724 1.5305 1.5303 1.0966 1.0967 1.5297 1.0967 1.0968 1.5314 1.0971 1.0972 1.5308 1.0969 1.0968 1.5303 1.0972 1.0971 1.5332 1.0967 1.0964 1.5305 1.0966 1.0966 1.533 1.097 1.0977 1.5286 1.0968 1.0969 1.5226 1.0964 1.5203 1.0963 1.0962 1.0955 1.094 1.0953 1.0947 1.0945 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A79 11 3 3 3 4 4 15 2 2 2 5 5 17 2 2 2 6 6 19 3 3 3 7 7 21 4 4 4 8 8 23 5 5 5 9 9 25 6 6 6 10 10 27 7 7 7 11 11 29 8 8 8 12 12 31 1 1 1 9 9 13 10 10 10 14 14 34 11 11 11 36 36 37 12 12 12 39 39 40 1 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 42 4 15 16 15 16 16 5 17 18 17 18 18 6 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 11 29 30 29 30 30 12 31 32 31 32 32 9 13 33 13 33 33 14 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 107.6208 111.201 109.7306 109.6518 109.5942 109.3822 107.1933 111.3259 109.644 109.5057 109.6272 109.4894 107.1547 113.4336 109.4161 109.0617 108.9088 109.0563 106.7476 111.3312 109.4756 109.6275 109.515 109.6372 107.1606 113.449 108.9781 108.9702 109.08 109.395 106.7507 111.1536 109.5826 109.5947 109.3254 109.8804 107.2191 111.1941 109.5475 109.4315 109.6791 109.7042 107.1972 114.3276 109.1298 108.1883 108.8826 108.9619 107.1098 111.338 109.6575 109.4989 109.4724 109.6461 107.1331 109.2073 109.3424 107.2127 113.5129 108.7269 108.6457 111.491 109.86 109.8603 109.0832 109.2183 107.2263 110.7606 111.2512 110.6049 108.7223 106.7553 108.6074 110.9935 110.2566 111.0011 108.0884 108.3191 108.0765 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 42 42 42 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 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 1 1 1 9 9 9 33 33 33 10 10 10 34 34 34 35 35 35 1 1 1 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 11 11 11 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 9 13 33 5 17 18 5 17 18 5 17 18 6 19 20 6 19 20 6 19 20 7 21 22 7 21 22 7 21 22 8 23 24 8 23 24 8 23 24 9 25 26 9 25 26 9 25 26 10 27 28 10 27 28 10 27 28 11 29 30 11 29 30 11 29 30 12 31 32 12 31 32 12 31 32 1 13 33 1 13 33 1 13 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 41 177.6052 -57.6421 59.9694 178.6517 -59.8664 57.4363 -59.9317 61.5502 178.8529 57.5544 179.0363 -63.661 -178.7318 -56.911 59.5154 59.772 -178.4073 -61.9809 -57.4765 64.3443 -179.2293 -178.6419 -57.4111 59.8715 59.8665 -178.9027 -61.6202 -57.4169 63.8139 -178.9036 -176.9649 -55.2317 60.9036 60.9318 -177.335 -61.1996 -55.209 66.5242 -177.3405 178.6558 57.7065 -59.6903 57.448 -63.5013 179.1019 -59.8632 179.1875 61.7907 -179.4894 -58.0937 59.1611 58.8343 -179.77 -62.5152 -57.5943 63.8014 -178.9438 -176.947 -54.7561 61.4589 -55.8466 66.3442 -177.4408 61.5659 -176.2432 -60.0282 -178.4622 -57.1582 60.1222 60.219 -178.477 -61.1966 -57.2724 64.0316 -178.688 -60.8597 176.8596 55.8188 176.8146 54.5338 -66.507 60.3082 -61.9726 176.9866 -178.6173 -57.566 60.1608 59.9707 -178.978 -61.2512 -57.2876 63.7638 -178.5094 -60.0191 178.9339 58.1383 62.1867 -58.8603 -179.6559 -176.7269 62.2261 -58.5695 -60.2041 -179.9465 60.3213 178.2924 58.5501 -61.1822 61.3909 -58.3515 -178.0837 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 241 252 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 42 42 42 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= 9870 NPrTT= 47964 LenC2= 7656 LenP2D= 24068. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.10D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00266 0.00330 0.00340 0.00349 0.00361 0.00362 0.00365 0.00367 0.00374 0.00387 0.00448 0.00494 0.00783 0.03446 0.03449 0.03451 0.03452 0.03454 0.03461 0.03474 0.03487 0.03503 0.03548 0.04179 0.04760 0.04800 0.04806 0.04810 0.04811 0.04812 0.04816 0.04821 0.04832 0.04879 0.05269 0.05540 0.05573 0.05623 0.05654 0.07586 0.08344 0.08424 0.08435 0.08450 0.08466 0.08470 0.08471 0.08476 0.08477 0.08486 0.12232 0.12271 0.12276 0.12301 0.12303 0.12303 0.12306 0.12307 0.12316 0.12407 0.15690 0.15881 0.16000 0.16003 0.16009 0.16095 0.16375 0.17216 0.19415 0.21616 0.21752 0.21904 0.21910 0.21910 0.21912 0.21926 0.21983 0.21990 0.24558 0.28984 0.29168 0.29323 0.29332 0.29375 0.29384 0.29399 0.29448 0.29556 0.29790 0.30037 0.31010 0.33342 0.33965 0.33993 0.34000 0.34002 0.34016 0.34029 0.34031 0.34034 0.34039 0.34045 0.34046 0.34051 0.34055 0.34059 0.34061 0.34078 0.34090 0.34096 0.34112 0.34166 0.34257 0.34277 0.34292 0.34391 0.34419 0.35423 0.42385 0.52640 RFO step: Lambda=-1.52078701D-07. 1 2 3 0.00110744 0.00000207 0.00000000 0.00000164 0.00000023 0.00000023 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 A79 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 2.80394 1.87244 2.92000 2.92013 2.09832 2.09842 2.91999 2.09761 2.09852 2.92032 2.09841 2.09805 2.91909 2.09933 2.09823 2.92036 2.09827 2.09823 2.91709 2.09954 2.09068 2.92026 2.09849 2.09822 2.90480 2.09593 2.09500 2.92113 2.09842 2.09828 2.90911 2.10602 2.91809 2.09644 2.09632 2.08827 2.09014 2.09279 2.09111 2.08948 2.09093 1.89955 1.97921 1.90654 1.90667 1.90683 1.90687 1.85352 1.97959 1.90748 1.90643 1.90568 1.90692 1.85351 1.97883 1.90691 1.90702 1.90647 1.90687 1.85355 1.97521 1.90650 1.90618 1.91195 1.90618 1.85389 1.97948 1.90664 1.90619 1.90691 1.90690 1.85349 1.97202 1.90555 1.91937 1.90748 1.89542 1.86067 1.97896 1.90672 1.90725 1.90644 1.90685 1.85343 1.97857 1.91767 1.91532 1.89398 1.88432 1.87059 1.97927 1.90807 1.90745 1.90576 1.90577 1.85330 1.84422 1.93180 1.90365 1.97187 1.90159 1.90885 1.97233 1.90488 1.90528 1.91172 1.91202 1.85383 1.92292 1.93658 1.94519 1.89247 1.88778 1.87708 1.93657 1.94753 1.93623 1.88138 1.87768 1.88167 -3.11754 -0.97715 1.12375 -3.14124 -1.01054 1.01043 -1.01001 1.12069 -3.14153 1.01057 3.14127 -1.12094 -3.13895 -1.00817 1.01286 1.01317 -3.13923 -1.11821 -1.00769 1.12310 -3.13906 3.13663 -1.01151 1.00923 1.00493 3.13998 -1.12247 -1.01530 1.11974 3.14047 3.13982 -1.01178 1.00857 1.00878 3.14037 -1.12246 -1.01191 1.11968 3.14003 3.13492 1.00846 -1.02732 1.00292 -1.12355 3.12386 -1.02086 3.13586 1.10008 -3.13587 -1.00519 1.01571 1.01587 -3.13663 -1.11573 -1.00502 1.12567 -3.13662 3.09771 -1.06311 0.98946 -1.06010 1.06227 3.11484 0.96330 3.08567 -1.14494 3.14033 -1.01185 1.00977 1.00949 3.14049 -1.12108 -1.01103 1.11998 3.14159 -1.10634 3.06225 0.93695 3.04127 0.92667 -1.19862 1.01933 -1.09527 3.06262 -3.13606 -1.00443 1.01483 1.01483 -3.13672 -1.11746 -1.00456 1.12707 -3.13685 -1.02654 -3.12257 1.06921 1.03766 -1.05837 3.13341 -3.12432 1.06283 -1.02857 -1.04149 -3.13991 1.04474 3.11390 1.01549 -1.08305 1.08702 -1.01139 -3.10994 -0.00011 -0.00003 0.00004 0.00003 -0.00001 -0.00001 0.00004 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00004 -0.00001 0.00000 0.00003 0.00001 0.00000 0.00003 -0.00001 -0.00001 0.00005 -0.00001 0.00000 -0.00005 0.00001 0.00001 0.00003 0.00000 -0.00001 -0.00001 0.00003 0.00002 0.00000 0.00000 0.00003 -0.00001 0.00003 0.00001 0.00002 0.00001 -0.00001 -0.00003 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00001 0.00001 0.00002 0.00000 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0.00009 -0.00004 -0.00005 0.00000 -0.00007 0.00006 0.00001 0.00005 0.00307 0.00317 0.00315 -0.00011 -0.00015 -0.00012 -0.00006 -0.00010 -0.00007 -0.00008 -0.00012 -0.00009 0.00053 0.00048 0.00046 0.00053 0.00047 0.00046 0.00052 0.00047 0.00045 -0.00035 -0.00038 -0.00026 -0.00031 -0.00034 -0.00023 -0.00035 -0.00038 -0.00026 0.00004 0.00016 0.00013 0.00012 0.00024 0.00021 0.00010 0.00022 0.00020 0.00054 0.00046 0.00053 0.00055 0.00047 0.00054 0.00046 0.00039 0.00045 0.00049 0.00040 0.00042 0.00036 0.00027 0.00029 0.00042 0.00033 0.00035 0.00020 0.00022 0.00031 0.00026 0.00028 0.00038 0.00018 0.00020 0.00029 -0.00021 -0.00012 -0.00012 -0.00012 -0.00003 -0.00003 -0.00010 0.00000 0.00000 0.00104 0.00083 0.00102 0.00103 0.00082 0.00101 0.00099 0.00078 0.00097 0.00026 0.00024 0.00025 0.00017 0.00016 0.00017 0.00016 0.00014 0.00016 -0.00034 -0.00035 -0.00019 -0.00024 -0.00025 -0.00009 -0.00040 -0.00040 -0.00025 -0.00025 -0.00029 -0.00031 -0.00021 -0.00026 -0.00027 -0.00024 -0.00029 -0.00031 0.00009 -0.00011 0.00021 0.00014 -0.00008 -0.00008 0.00020 -0.00006 -0.00008 0.00010 -0.00002 0.00000 0.00023 -0.00007 -0.00007 0.00015 -0.00001 -0.00003 0.00020 -0.00009 -0.00004 0.00022 -0.00008 -0.00006 -0.00032 0.00000 0.00000 0.00014 -0.00006 -0.00008 -0.00021 0.00004 0.00011 -0.00006 -0.00005 0.00011 -0.00007 0.00013 -0.00001 0.00006 0.00000 -0.00012 -0.00025 0.00001 -0.00002 -0.00001 0.00007 0.00024 0.00001 -0.00011 -0.00002 -0.00007 -0.00008 0.00028 0.00009 -0.00009 -0.00003 -0.00003 -0.00004 0.00009 -0.00024 0.00003 -0.00003 0.00007 -0.00012 0.00032 0.00004 0.00002 -0.00005 -0.00004 -0.00006 0.00009 -0.00010 0.00006 -0.00017 0.00012 -0.00004 0.00014 -0.00020 0.00003 0.00000 -0.00006 0.00002 0.00025 -0.00014 -0.00009 -0.00014 0.00019 0.00018 0.00003 -0.00005 -0.00005 -0.00006 -0.00001 -0.00007 0.00027 -0.00016 0.00010 -0.00017 0.00034 -0.00006 -0.00005 -0.00003 0.00001 -0.00003 -0.00010 -0.00008 0.00024 0.00033 0.00025 -0.00013 -0.00009 -0.00032 -0.00007 0.00005 -0.00005 0.00001 -0.00004 0.00009 -0.00005 0.00595 0.00632 0.00620 -0.00026 -0.00042 -0.00015 -0.00044 -0.00060 -0.00033 -0.00016 -0.00032 -0.00005 0.00057 0.00053 0.00058 0.00074 0.00070 0.00075 0.00042 0.00038 0.00043 -0.00004 -0.00009 0.00030 0.00014 0.00009 0.00048 -0.00012 -0.00016 0.00022 0.00115 0.00114 0.00123 0.00121 0.00121 0.00130 0.00114 0.00113 0.00122 -0.00103 -0.00116 -0.00127 -0.00096 -0.00109 -0.00120 -0.00132 -0.00145 -0.00156 -0.00009 -0.00029 0.00002 -0.00012 -0.00032 0.00000 -0.00017 -0.00037 -0.00006 0.00072 0.00080 0.00069 0.00081 0.00089 0.00078 0.00103 0.00110 0.00100 0.00021 0.00012 0.00038 0.00035 0.00026 0.00052 0.00008 -0.00001 0.00025 0.00064 0.00043 0.00032 0.00072 0.00051 0.00039 0.00050 0.00029 0.00017 0.00012 -0.00002 0.00027 0.00023 0.00010 0.00038 -0.00004 -0.00018 0.00010 -0.00117 -0.00144 -0.00143 -0.00108 -0.00135 -0.00135 -0.00098 -0.00125 -0.00125 -0.00071 -0.00065 -0.00056 -0.00063 -0.00058 -0.00048 -0.00082 -0.00077 -0.00068 2.80403 1.87233 2.92021 2.92027 2.09824 2.09834 2.92019 2.09755 2.09844 2.92042 2.09838 2.09804 2.91932 2.09926 2.09815 2.92051 2.09827 2.09820 2.91729 2.09945 2.09064 2.92048 2.09841 2.09816 2.90447 2.09593 2.09500 2.92127 2.09836 2.09820 2.90890 2.10606 2.91820 2.09638 2.09627 2.08838 2.09007 2.09292 2.09109 2.08955 2.09093 1.89943 1.97896 1.90655 1.90665 1.90682 1.90693 1.85376 1.97960 1.90737 1.90641 1.90561 1.90684 1.85380 1.97893 1.90682 1.90699 1.90645 1.90682 1.85364 1.97497 1.90653 1.90615 1.91202 1.90605 1.85422 1.97951 1.90667 1.90614 1.90687 1.90684 1.85358 1.97192 1.90560 1.91920 1.90760 1.89538 1.86082 1.97876 1.90675 1.90725 1.90638 1.90686 1.85368 1.97843 1.91758 1.91518 1.89417 1.88450 1.87061 1.97921 1.90802 1.90739 1.90575 1.90570 1.85357 1.84406 1.93190 1.90347 1.97221 1.90152 1.90880 1.97230 1.90489 1.90525 1.91163 1.91194 1.85407 1.92325 1.93683 1.94506 1.89238 1.88746 1.87701 1.93662 1.94747 1.93624 1.88134 1.87777 1.88162 -3.11159 -0.97083 1.12995 -3.14150 -1.01096 1.01027 -1.01045 1.12009 3.14132 1.01042 3.14095 -1.12100 -3.13838 -1.00763 1.01344 1.01391 -3.13853 -1.11746 -1.00727 1.12348 -3.13864 3.13659 -1.01160 1.00953 1.00507 3.14007 -1.12199 -1.01542 1.11958 3.14070 3.14096 -1.01064 1.00980 1.01000 3.14158 -1.12116 -1.01077 1.12081 3.14125 3.13389 1.00730 -1.02859 1.00196 -1.12463 3.12266 -1.02217 3.13442 1.09853 -3.13597 -1.00548 1.01574 1.01575 -3.13694 -1.11573 -1.00519 1.12530 -3.13667 3.09843 -1.06232 0.99015 -1.05929 1.06316 3.11562 0.96433 3.08678 -1.14395 3.14054 -1.01173 1.01014 1.00984 3.14076 -1.12055 -1.01095 1.11996 -3.14135 -1.10570 3.06268 0.93727 3.04199 0.92718 -1.19823 1.01982 -1.09498 3.06279 -3.13594 -1.00445 1.01510 1.01507 -3.13663 -1.11708 -1.00460 1.12689 -3.13675 -1.02770 -3.12401 1.06778 1.03658 -1.05973 3.13206 -3.12530 1.06158 -1.02982 -1.04220 -3.14056 1.04418 3.11327 1.01491 -1.08354 1.08620 -1.01216 -3.11061 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000113 0.000014 0.004441 0.001107 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.113048e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 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 10 10 11 11 12 12 12 13 13 13 14 14 14 11 42 3 4 15 16 5 17 18 6 19 20 7 21 22 8 23 24 9 25 26 10 27 28 11 29 30 12 31 32 13 33 14 34 35 36 37 38 39 40 41 1.4838 0.9909 1.5452 1.5453 1.1104 1.1104 1.5452 1.11 1.1105 1.5454 1.1104 1.1102 1.5447 1.1109 1.1103 1.5454 1.1104 1.1103 1.5437 1.111 1.1063 1.5453 1.1105 1.1103 1.5372 1.1091 1.1086 1.5458 1.1104 1.1104 1.5394 1.1145 1.5442 1.1094 1.1093 1.1051 1.1061 1.1075 1.1066 1.1057 1.1065 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 A79 11 3 3 3 4 4 15 2 2 2 5 5 17 2 2 2 6 6 19 3 3 3 7 7 21 4 4 4 8 8 23 5 5 5 9 9 25 6 6 6 10 10 27 7 7 7 11 11 29 8 8 8 12 12 31 1 1 1 9 9 13 10 10 10 14 14 34 11 11 11 36 36 37 12 12 12 39 39 40 1 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 42 4 15 16 15 16 16 5 17 18 17 18 18 6 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 11 29 30 29 30 30 12 31 32 31 32 32 9 13 33 13 33 33 14 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 108.8365 113.4005 109.2364 109.2442 109.2533 109.2553 106.1989 113.4223 109.2907 109.2302 109.1874 109.2582 106.1985 113.3788 109.258 109.2644 109.233 109.2554 106.2005 113.1712 109.2343 109.216 109.5466 109.2159 106.2201 113.4157 109.2427 109.2168 109.2578 109.2573 106.1974 112.9885 109.1797 109.9718 109.2903 108.5996 106.6088 113.3862 109.247 109.2773 109.2308 109.2542 106.1936 113.3636 109.8746 109.74 108.5172 107.9637 107.1769 113.4036 109.3243 109.2888 109.1919 109.1925 106.1864 105.6663 110.6839 109.0711 112.98 108.9528 109.3693 113.0063 109.1417 109.1645 109.5338 109.5505 106.2164 110.1753 110.958 111.4511 108.4305 108.1621 107.5487 110.9574 111.585 110.938 107.7952 107.5833 107.8115 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 42 42 42 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 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 1 1 1 9 9 9 33 33 33 10 10 10 34 34 34 35 35 1 1 1 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 11 11 11 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 9 13 33 5 17 18 5 17 18 5 17 18 6 19 20 6 19 20 6 19 20 7 21 22 7 21 22 7 21 22 8 23 24 8 23 24 8 23 24 9 25 26 9 25 26 9 25 26 10 27 28 10 27 28 10 27 28 11 29 30 11 29 30 11 29 30 12 31 32 12 31 32 12 31 32 1 13 33 1 13 33 1 13 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 -178.622 -55.9864 64.3859 -179.9798 -57.8998 57.8932 -57.8695 64.2106 180.0036 57.9016 179.9816 -64.2254 -179.8488 -57.7637 58.0325 58.0502 -179.8646 -64.0684 -57.7364 64.3487 -179.8551 179.7159 -57.9551 57.8244 57.5784 179.9074 -64.313 -58.1727 64.1564 179.9359 179.8982 -57.9708 57.7867 57.7991 179.9302 -64.3124 -57.9782 64.1529 179.9103 179.6177 57.7803 -58.8613 57.463 -64.3744 178.984 -58.4908 179.6718 63.0302 -179.6723 -57.5929 58.1962 58.2051 -179.7156 -63.9265 -57.5833 64.4961 -179.7148 177.4855 -60.9118 56.6917 -60.7393 60.8634 178.4669 55.1933 176.796 -65.6005 179.9278 -57.9746 57.8554 57.8394 179.937 -64.233 -57.9278 64.1698 -180.0002 -63.3884 175.4542 53.6835 174.252 53.0946 -68.6761 58.4032 -62.7543 175.4751 -179.6831 -57.5497 58.1456 58.1456 -179.7209 -64.0257 -57.5571 64.5764 -179.7284 -58.8162 -178.9101 61.2614 59.4535 -60.6404 179.5312 -179.0106 60.8955 -58.9329 -59.6731 -179.9033 59.859 178.4134 58.1832 -62.0544 62.2817 -57.9486 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 172.13849999999996 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1.108627 10.381861 2.154773 11.748676 2.811243 12.947615 5.155523 5.445105 4.448078 4.781582 7.034746 6.814554 3.112023 2.573526 7.740163 7.932455 3.098072 2.538038 9.456783 9.300074 1.784784 0.000000 11.792030 5.287411 6.696785 4.257579 7.832806 2.813413 9.211182 2.181017 10.389189 1.110436 11.742348 2.179701 12.945455 2.805114 5.172478 5.461841 6.825009 7.045923 4.789395 4.453165 7.952372 7.754568 2.587798 3.132696 9.466181 9.317041 3.096230 2.536379 10.517802 10.327859 0.000000 11.988135 5.282237 6.689399 4.252944 7.825631 2.811893 9.204040 2.180501 10.380589 1.110362 11.743280 2.179653 12.929037 2.800469 5.464882 5.160908 7.044320 6.810325 4.442787 4.789324 7.744829 7.948886 3.138579 2.580874 9.290959 9.478085 2.535963 3.095930 10.353607 10.467665 1.775780 0.000000 2.127022 6.664061 5.242489 7.789574 4.229102 9.179781 2.767020 10.354593 2.172010 11.724399 1.114455 12.926555 2.179419 14.276983 7.007490 6.815250 5.388121 5.136710 7.717677 7.890699 4.462680 4.753052 9.433534 9.287520 2.561477 3.029193 10.297444 10.435133 2.545481 3.075967 11.928440 11.806750 0.000000 13.049300 6.686819 7.821910 5.278829 9.203589 4.250363 10.381155 2.807511 11.740778 2.178270 12.947599 1.109387 14.279258 2.181935 7.041222 6.809441 7.945930 7.740303 5.158422 5.458842 9.293520 9.463161 4.786572 4.443500 10.317307 10.491114 2.578278 3.129815 11.836489 11.944445 3.093582 2.535387 12.875572 0.000000 12.874930 6.694877 7.833207 5.287477 9.213992 4.254551 10.392499 2.812503 11.752861 2.178520 12.951778 1.109325 14.298702 2.182105 6.820175 7.043196 7.757956 7.953714 5.465163 5.172589 9.470735 9.304428 4.447195 4.786742 10.480670 10.351450 3.136201 2.584888 11.984315 11.826260 2.531969 3.093677 12.992570 1.774461 0.000000 2.736439 7.837594 6.710900 9.227549 5.290185 10.402516 4.278625 11.773673 2.817866 12.975257 2.182767 14.333722 1.105064 15.545170 7.765685 7.937611 6.858748 7.053796 9.479013 9.337263 5.436870 5.184345 10.349929 10.475726 4.800907 4.490985 11.968959 11.863290 3.073913 2.611570 12.937266 13.032691 3.099516 14.489455 14.407960 0.000000 3.450830 7.837720 6.686795 9.206564 5.296553 10.398911 4.251097 11.753590 2.839599 12.967961 2.193462 14.313018 1.106057 15.534416 7.984477 7.754021 7.042789 6.781483 9.274952 9.470243 5.171127 5.512505 10.511318 10.333466 4.402025 4.779058 11.804646 11.965005 2.562450 3.212208 13.062064 12.913802 2.535215 14.350195 14.487938 1.793703 0.000000 2.776165 8.655612 7.345203 9.927337 6.081785 11.233355 4.768206 12.510288 3.529469 13.813233 2.200745 15.093524 1.107458 16.388110 8.773080 8.774542 7.447229 7.450000 10.004091 10.005158 6.249234 6.249116 11.325676 11.322694 4.929858 4.911199 12.568186 12.576069 3.772913 3.814392 13.892766 13.884136 2.530654 15.136298 15.149132 1.791805 1.785632 0.000000 14.370667 7.864501 9.246836 6.727595 10.429352 5.318482 11.790099 4.285348 12.993692 2.842545 14.335992 2.198031 15.553470 1.106566 7.790306 7.980196 9.342624 9.500579 7.073674 6.855573 10.517613 10.372379 5.205641 5.491593 11.988196 11.878124 4.814216 4.478092 13.101933 12.945617 2.617848 3.159838 14.484120 3.108264 2.548993 15.554750 15.654016 16.495555 0.000000 15.146191 8.673954 9.946231 7.364177 11.252174 6.100454 12.524951 4.782608 13.824074 3.540620 15.098394 2.205299 16.386894 1.105706 8.796120 8.787361 10.028080 10.019403 7.463990 7.471750 11.340436 11.345501 6.270701 6.263800 12.580850 12.604742 4.938802 4.941984 13.927258 13.898776 3.820877 3.818337 15.125870 2.531397 2.530149 16.492749 16.473795 17.285220 1.787440 0.000000 14.529060 7.858956 9.238254 6.721679 10.421462 5.316463 11.781152 4.282686 12.984051 2.843658 14.333353 2.197716 15.536840 1.106475 7.987352 7.775001 9.501061 9.322322 6.838549 7.075973 10.358886 10.517443 5.501892 5.195009 11.845664 12.001716 4.468723 4.815406 12.967515 13.055866 3.169246 2.614165 14.379586 2.546947 3.108071 15.632248 15.527288 16.484926 1.785645 1.787551 0.000000 0.990851 7.660626 6.236090 8.729426 5.295029 10.133168 3.861110 11.264691 3.281477 12.651501 2.032919 13.819074 2.636874 15.187439 7.749666 8.082007 5.986794 6.412083 8.854476 8.555203 5.887792 5.424426 10.202369 10.452932 4.137930 3.435073 11.358238 11.134213 4.142489 3.509805 12.711925 12.907198 2.415436 13.889653 13.714186 2.971067 3.661796 2.506736 15.276615 16.014758 15.436205 0.000000 4.0902570 0.1000453 0.0989659 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= 179 179 179 180 181 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 9870 NPrTT= 47964 LenC2= 7593 LenP2D= 23823. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.15D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 179 179 179 179 180 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -586.109811239549 -586.258145759374 -0.148334519825 -586.570949458489 -0.312803699115 -586.575991423051 -0.005041964562 -586.580199204437 -0.004207781386 -586.580211315346 -0.000012110909 -586.580214941670 -0.000003626325 -586.580341247357 -0.000126305686 -586.580341379166 -0.000000131809 -586.580341378148 0.000000001017 -586.580341389191 -0.000000011043 -586.580341389272 -0.000000000080 -586.580341389293 -0.000000000021 -586.580341389298 -0.000000000006 -586.580341389 14 5.841572667367e+02 -3.069783256222e+03 1.045682675840e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329293. IVT= 136234 IEndB= 136234 NGot= 402653184 MDV= 216146480 LenX= 216146480 LenY= 216107623 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.73607755e-01 -2.08129468e-01 -4.82297057e-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 42 8 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 1 0.013372478 0.020967015 0.024065341 0.002963250 0.009070744 -0.004369359 0.000288089 -0.010771932 0.004474545 0.003674144 -0.004614179 0.002462147 -0.001950016 0.009722324 -0.004409899 -0.003674934 0.005130763 -0.001225268 -0.004320202 -0.005477524 0.003087483 -0.003066907 -0.009638306 0.002841343 -0.003316538 0.007560797 0.001958007 -0.000743758 0.011359281 -0.003451657 0.004042832 -0.018847786 -0.010016437 0.000884658 -0.005962978 0.001211191 -0.000703653 -0.005226851 0.000930911 0.006566957 0.002314884 -0.000391651 -0.000046533 -0.002725527 0.007568837 -0.000366675 -0.007361593 -0.003513427 -0.000138380 0.006918108 0.003480358 0.000046310 0.002660100 -0.007411669 -0.000879094 0.002937093 -0.007633302 -0.000221637 0.007404650 0.003674373 0.000549922 -0.007433287 -0.003576393 -0.000093902 -0.002635272 0.007491301 0.000398309 -0.003287458 0.007586321 0.000655382 -0.007252695 -0.003931950 0.000857660 0.002866930 -0.008099096 -0.001931229 0.005475052 0.002398907 0.000351334 0.003350531 -0.007420146 0.000143863 0.007075685 0.004012445 -0.001114593 -0.006176663 -0.003944994 -0.002636162 -0.002402080 0.007035403 -0.000079337 -0.003297938 0.007237113 0.000465330 -0.006769917 -0.004111485 0.002961210 -0.002541510 -0.014455694 -0.001524806 0.003868977 -0.006939066 -0.001529084 0.006978960 0.003821136 0.001135035 -0.002152820 0.006397237 -0.001253313 -0.006530923 -0.003783241 -0.007245427 0.002452648 -0.004265168 0.000991626 -0.003320964 0.006582428 0.008131432 0.002040644 -0.000464281 0.001066768 -0.006216309 -0.003827283 -0.012710408 0.010489327 -0.001075361 0.024065341 0.006140662 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -586.589594666204 -586.589625129318 -0.000030463114 -586.590000361969 -0.000375232651 -586.589999551408 0.000000810561 -586.590000746526 -0.000001195118 -586.590000749072 -0.000000002546 -586.590000753611 -0.000000004539 -586.590000753635 -0.000000000024 -586.590000753639 -0.000000000004 -586.590000754 9 5.832748842990e+02 -3.046828941021e+03 1.034777187681e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329293. IVT= 136234 IEndB= 136234 NGot= 402653184 MDV= 216146480 LenX= 216146480 LenY= 216107623 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= 19306 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.748618 -9.944725 -9.886002 -9.882911 -9.882759 -9.879893 -9.879636 -9.879382 -9.878931 -9.878550 -9.878000 -9.877818 -9.875195 -9.875096 -0.914259 -0.725271 -0.716482 -0.701797 -0.681642 -0.657275 -0.628949 -0.596044 -0.560465 -0.528236 -0.509303 -0.506947 -0.500702 -0.499849 -0.452250 -0.421693 -0.408916 -0.390199 -0.387609 -0.383073 -0.372680 -0.366614 -0.362951 -0.346787 -0.344613 -0.341179 -0.328034 -0.316481 -0.314533 -0.311824 -0.296739 -0.293142 -0.281947 -0.281101 -0.276188 -0.272942 -0.268969 -0.268511 -0.265584 -0.264689 -0.261307 -0.242991 -0.209479 0.048185 0.089718 0.091177 0.093258 0.096537 0.101348 0.108433 0.114458 0.123947 0.125789 0.134583 0.143791 0.146671 0.149062 0.151735 0.156166 0.161168 0.163846 0.167754 0.177209 0.179639 0.182088 0.183411 0.188705 0.192332 0.194161 0.198610 0.202289 0.204821 0.206133 0.213398 0.215903 0.223408 0.230355 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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 42 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 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 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|42 H 1S|2S 1.13238 0.85947 0.94492 0.92532 1.13413 1.09278 1.20211 0.37232 0.34121 0.45922 1.17431 0.81421 0.72348 0.61852 0.85980 0.88244 0.90846 0.05006 0.15299 0.20088 1.17431 0.81421 0.72355 0.61872 0.85906 0.88365 0.90830 0.04974 0.15409 0.20142 1.17431 0.81421 0.72356 0.61845 0.85947 0.88293 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0.30907 0.51143 0.25252 0.51366 0.29768 0.51369 0.29666 0.51280 0.29976 0.51094 0.28069 0.51354 0.29874 0.51358 0.29940 0.51709 0.30233 0.51419 0.29139 0.51420 0.29089 0.50789 0.26092 0.50862 0.27704 0.51068 0.28422 0.51096 0.27939 0.51147 0.27397 0.51101 0.27953 0.49161 0.17253 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 42 O 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 H -0.463863 -0.385141 -0.387041 -0.384762 -0.382278 -0.381631 -0.371779 -0.372906 -0.386152 -0.353098 -0.033674 -0.356908 -0.718362 -0.696872 0.193622 0.191572 0.196718 0.191294 0.191934 0.193614 0.185476 0.195279 0.191997 0.190909 0.177069 0.236054 0.188664 0.189655 0.187431 0.208372 0.187717 0.187016 0.180583 0.194426 0.194908 0.231196 0.214339 0.205105 0.209642 0.214560 0.209457 0.335855 0.00000 -5.70750752e-01 -1.57428147e-01 -4.51493686e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4507 -0.4001 -1.1476 1.8925 -76.7925 -91.7048 -91.7715 0.2066 6.2070 -0.2482 9.9638 -4.9485 -5.0152 0.2066 6.2070 -0.2482 -214.8367 10.2140 -0.1774 -19.4237 27.6902 -35.0395 -0.9074 -0.0496 -0.7594 6.2676 -12783.5283 -360.6013 -211.7542 -267.9974 134.5253 -69.7934 13.7840 -0.3319 -6.8925 -2305.2895 -2384.3974 -95.7311 -4.0287 -4.3253 -2.6638 0 -586.5900008 5.054E-9 3.201E-5 7.4078057,-3.6791039,-3.7287018,0.1536252,4.6147639,-0.1845576 C01 [X(C13H28O1)] -0.5707508 -0.1574281 -0.4514937 @ 0.000040035 -0.000014737 -0.000121652 0.000016473 -0.000086852 0.000034359 -0.000008299 0.000091580 -0.000047976 0.000010505 0.000038692 -0.000017689 0.000005206 -0.000105070 0.000028626 -0.000011628 -0.000039386 0.000018138 -0.000009091 0.000077698 -0.000041233 -0.000018428 0.000078154 -0.000036100 -0.000092553 0.000015891 0.000037935 0.000018675 -0.000085903 0.000029636 -0.000000706 0.000059568 0.000111148 -0.000004957 0.000042576 -0.000032720 0.000056866 0.000006143 -0.000047113 -0.000000453 -0.000035641 0.000010106 -0.000001678 0.000016181 -0.000005755 -0.000005369 0.000011637 -0.000003538 0.000003538 -0.000012947 0.000018274 -0.000000938 -0.000012459 0.000006195 -0.000008419 -0.000008745 -0.000004005 0.000005572 0.000001855 0.000007329 -0.000002540 0.000016972 -0.000007419 -0.000003561 0.000023501 0.000002051 0.000000727 -0.000008023 0.000002951 0.000003155 0.000000944 -0.000013513 0.000000484 0.000014754 0.000015213 0.000006639 -0.000006830 0.000010204 0.000004046 -0.000019306 0.000003932 0.000004440 -0.000013028 0.000007125 0.000007281 -0.000000587 -0.000006794 0.000012561 0.000001862 0.000008380 -0.000005431 0.000005657 -0.000004755 -0.000000625 0.000007673 -0.000015879 0.000016911 0.000002812 -0.000034692 0.000004612 -0.000016605 -0.000001425 0.000004543 -0.000017643 0.000013846 -0.000022717 -0.000009333 0.000028349 -0.000008033 0.000018363 0.000007224 -0.000026771 0.000030555 0.000011254 0.000002847 -0.000006812 0.000001650 0.000014629 0.000002106 -0.000012381 -0.000001822 -0.000014821 -0.000012486 -0.000005724 -0.000050444 0.000053200 172.13849999999996 AuxInfo=1/0/N:14,13,12,10,8,6,4,2,3,5,7,9,11,1/rA:42OCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s1s9;s10;s11;s12;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000015449 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C13H28O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.13849999999996 0 1 AuxInfo=1/0/N:14,13,12,10,8,6,4,2,3,5,7,9,11,1/rA:42OCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s1s9;s10;s11;s12;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23889.inp" -scrdir="/scratch/" chk=000015449-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 000015449 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 16 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 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 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 1.0078250 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 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 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| 0.000142 0.000040 0.054235 0.014768 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.871179e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 842.1868641663 196 448 196 57 57 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 42 42 42 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 0 172.13849999999996 AuxInfo=1/0/N:14,13,12,10,8,6,4,2,3,5,7,9,11,1/rA:42OCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s1s9;s10;s11;s12;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.724081 0.000000 5.335005 1.545197 0.000000 7.843574 1.545267 2.583040 0.000000 4.338342 2.583298 1.545190 3.966529 0.000000 9.217016 2.582862 3.966257 1.545368 5.166159 0.000000 2.955991 3.963793 2.579176 5.162207 1.544718 6.509876 0.000000 10.390085 3.966560 5.166545 2.583509 6.513603 1.545388 7.745715 0.000000 2.407536 5.158479 3.958274 6.505171 2.575182 7.741338 1.543657 9.072864 0.000000 11.750449 5.165896 6.513189 3.966684 7.749185 2.583046 9.077065 1.545337 10.324357 0.000000 1.483782 6.499552 5.153308 7.736199 3.952382 9.066779 2.574428 10.319669 1.537151 11.641245 0.000000 12.952457 6.513722 7.750166 5.167143 9.081321 3.966986 10.329339 2.583643 11.647601 1.545795 12.903310 0.000000 2.486980 7.723339 6.488354 9.055238 5.140143 10.306130 3.947811 11.629614 2.565226 12.889061 1.539435 14.207323 0.000000 14.297221 7.742642 9.075054 6.508331 10.325911 5.159815 11.645590 3.962064 12.901069 2.576785 14.213056 1.544186 15.465669 0.000000 6.785874 1.110382 2.179714 2.179994 2.811619 2.812650 4.250725 4.255405 5.277099 5.286798 6.669220 6.695546 7.808240 7.825734 0.000000 7.137350 1.110434 2.179853 2.180060 2.812012 2.810250 4.253983 4.252784 5.276677 5.280657 6.687224 6.689566 7.795967 7.816109 1.775940 0.000000 5.130463 2.180140 1.110010 2.812198 2.178795 4.255378 2.803349 5.286465 4.245364 6.695600 5.260063 7.832904 6.674973 9.210143 2.535568 3.095533 0.000000 5.587970 2.179714 1.110490 2.811385 2.180071 4.252933 2.809314 5.283392 4.245860 6.689809 5.283917 7.826802 6.661661 9.200993 3.095288 2.535157 1.775682 0.000000 8.016350 2.180090 2.810804 1.110428 4.253698 2.179853 5.279949 2.811187 6.683281 4.252038 7.822745 5.282642 9.179337 6.684263 3.095692 2.536610 3.133637 2.581895 0.000000 7.707874 2.180032 2.812931 1.110239 4.254915 2.180004 5.279720 2.812867 6.685502 4.256661 7.809785 5.287796 9.191818 6.692654 2.534641 3.095648 2.585384 3.136453 1.775840 0.000000 4.954409 2.812464 2.180079 4.254699 1.110918 5.284153 2.183709 6.692323 2.803897 7.826797 4.253312 9.208853 5.248018 10.381752 3.135604 2.583937 3.094920 2.535200 4.447191 4.789591 0.000000 4.434915 2.810923 2.179408 4.253281 1.110334 5.283727 2.178992 6.692402 2.806536 7.829188 4.226897 9.211532 5.268112 10.387225 2.582106 3.134011 2.534387 3.095309 4.787158 4.446333 1.776535 0.000000 9.263860 2.811879 4.254831 2.179927 5.285165 1.110358 6.689830 2.180141 7.822252 2.814152 9.190682 4.256661 10.371389 5.281229 2.584695 3.133430 4.449242 4.788100 3.095420 2.535002 5.463862 5.166799 0.000000 9.520321 2.810023 4.251867 2.179576 5.282105 1.110337 6.688179 2.180117 7.818228 2.809273 9.199751 4.252683 10.358182 5.272786 3.134712 2.580050 4.787522 4.443416 2.535453 3.095203 5.163984 5.460621 1.775825 0.000000 3.389922 4.249813 2.805086 5.277510 2.179038 6.686499 1.111027 7.821631 2.179543 9.202633 2.827738 10.384539 4.228934 11.741971 4.783849 4.446242 3.122688 2.577028 5.158894 5.455314 2.540028 3.094712 7.039308 6.810547 0.000000 2.558582 4.264141 2.824079 5.296214 2.185765 6.703386 1.106338 7.841478 2.167090 9.222607 2.771661 10.406623 4.234005 11.765100 4.452640 4.798357 2.593519 3.151148 5.476178 5.178875 3.101240 2.535102 6.826377 7.053012 1.777933 0.000000 10.517626 4.252311 5.281280 2.809822 6.689834 2.180086 7.821663 1.110472 9.198632 2.179831 10.381595 2.811487 11.723602 4.249087 4.787803 4.445099 5.460836 5.162043 2.580151 3.132626 6.814389 7.041382 3.095736 2.537559 7.739040 7.960705 0.000000 10.291890 4.256940 5.288878 2.814958 6.696487 2.180373 7.828372 1.110330 9.206639 2.180029 10.378878 2.812490 11.740037 4.253170 4.449339 4.789567 5.173092 5.467483 3.138043 2.587712 7.047697 6.819498 2.534080 3.095863 7.946925 7.766581 1.775867 0.000000 3.373644 5.309660 4.268240 6.711508 2.835235 7.853690 2.185664 9.230816 1.109119 10.415987 2.162379 11.777206 2.743487 12.979127 5.498179 5.192948 4.799086 4.447171 6.826294 7.062727 2.609296 3.175242 7.983545 7.772872 2.521173 3.088789 9.312247 9.492796 0.000000 2.602240 5.272795 4.247715 6.684130 2.799769 7.817394 2.183564 9.201706 1.108627 10.381861 2.154773 11.748676 2.811243 12.947615 5.155524 5.445104 4.448078 4.781581 7.034746 6.814554 3.112023 2.573527 7.740162 7.932456 3.098072 2.538037 9.456783 9.300074 1.784784 0.000000 11.792030 5.287411 6.696785 4.257579 7.832806 2.813414 9.211182 2.181017 10.389189 1.110436 11.742348 2.179700 12.945456 2.805114 5.172478 5.461842 6.825009 7.045923 4.789395 4.453166 7.952372 7.754567 2.587799 3.132696 9.466181 9.317041 3.096230 2.536379 10.517802 10.327859 0.000000 11.988136 5.282238 6.689400 4.252944 7.825631 2.811894 9.204040 2.180501 10.380589 1.110362 11.743280 2.179653 12.929037 2.800469 5.464882 5.160908 7.044321 6.810326 4.442787 4.789324 7.744829 7.948886 3.138580 2.580874 9.290959 9.478085 2.535963 3.095930 10.353608 10.467665 1.775780 0.000000 2.127022 6.664061 5.242489 7.789574 4.229102 9.179780 2.767021 10.354593 2.172011 11.724399 1.114456 12.926555 2.179420 14.276983 7.007490 6.815249 5.388121 5.136709 7.717677 7.890698 4.462680 4.753052 9.433533 9.287520 2.561477 3.029193 10.297443 10.435133 2.545481 3.075967 11.928440 11.806751 0.000000 13.049301 6.686819 7.821910 5.278829 9.203589 4.250363 10.381155 2.807511 11.740778 2.178270 12.947599 1.109387 14.279258 2.181935 7.041222 6.809442 7.945931 7.740304 5.158422 5.458843 9.293520 9.463161 4.786572 4.443500 10.317307 10.491115 2.578279 3.129815 11.836490 11.944445 3.093582 2.535387 12.875572 0.000000 12.874930 6.694878 7.833207 5.287476 9.213991 4.254551 10.392499 2.812503 11.752860 2.178520 12.951778 1.109325 14.298702 2.182105 6.820174 7.043196 7.757956 7.953714 5.465163 5.172589 9.470735 9.304428 4.447195 4.786742 10.480670 10.351450 3.136201 2.584888 11.984315 11.826260 2.531969 3.093677 12.992570 1.774462 0.000000 2.736439 7.837594 6.710900 9.227549 5.290185 10.402516 4.278625 11.773673 2.817866 12.975256 2.182767 14.333722 1.105063 15.545170 7.765685 7.937610 6.858747 7.053796 9.479013 9.337263 5.436870 5.184345 10.349929 10.475726 4.800907 4.490984 11.968959 11.863290 3.073912 2.611570 12.937266 13.032691 3.099516 14.489455 14.407959 0.000000 3.450830 7.837720 6.686795 9.206565 5.296553 10.398911 4.251097 11.753590 2.839600 12.967961 2.193462 14.313018 1.106057 15.534417 7.984478 7.754020 7.042789 6.781483 9.274953 9.470243 5.171128 5.512505 10.511318 10.333466 4.402025 4.779058 11.804646 11.965005 2.562450 3.212209 13.062065 12.913802 2.535216 14.350196 14.487938 1.793704 0.000000 2.776165 8.655612 7.345203 9.927337 6.081785 11.233354 4.768206 12.510288 3.529470 13.813233 2.200745 15.093524 1.107457 16.388110 8.773081 8.774542 7.447229 7.450000 10.004091 10.005158 6.249234 6.249116 11.325676 11.322694 4.929858 4.911199 12.568186 12.576070 3.772913 3.814392 13.892766 13.884136 2.530654 15.136298 15.149132 1.791806 1.785632 0.000000 14.370668 7.864502 9.246836 6.727595 10.429352 5.318483 11.790099 4.285347 12.993692 2.842545 14.335991 2.198031 15.553470 1.106565 7.790306 7.980196 9.342624 9.500579 7.073674 6.855573 10.517613 10.372379 5.205642 5.491593 11.988196 11.878124 4.814216 4.478092 13.101933 12.945617 2.617848 3.159838 14.484120 3.108263 2.548992 15.554750 15.654016 16.495555 0.000000 15.146192 8.673955 9.946232 7.364177 11.252174 6.100454 12.524951 4.782608 13.824074 3.540621 15.098394 2.205299 16.386894 1.105707 8.796120 8.787362 10.028080 10.019404 7.463990 7.471751 11.340437 11.345501 6.270702 6.263800 12.580849 12.604742 4.938802 4.941984 13.927258 13.898776 3.820878 3.818337 15.125870 2.531397 2.530149 16.492749 16.473796 17.285221 1.787440 0.000000 14.529060 7.858956 9.238254 6.721679 10.421462 5.316464 11.781152 4.282685 12.984050 2.843657 14.333352 2.197716 15.536840 1.106474 7.987352 7.775002 9.501061 9.322322 6.838548 7.075973 10.358886 10.517443 5.501892 5.195009 11.845664 12.001715 4.468723 4.815406 12.967515 13.055866 3.169246 2.614165 14.379586 2.546947 3.108071 15.632247 15.527289 16.484926 1.785645 1.787551 0.000000 0.990851 7.660626 6.236090 8.729426 5.295029 10.133167 3.861110 11.264692 3.281477 12.651502 2.032919 13.819074 2.636873 15.187439 7.749667 8.082007 5.986794 6.412083 8.854477 8.555203 5.887792 5.424426 10.202368 10.452933 4.137930 3.435073 11.358238 11.134213 4.142488 3.509805 12.711925 12.907199 2.415436 13.889654 13.714186 2.971067 3.661795 2.506736 15.276616 16.014759 15.436205 0.000000 C13H28O 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 0 172.13849999999996 AuxInfo=1/0/N:14,13,12,10,8,6,4,2,3,5,7,9,11,1/rA:42OCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s1s9;s10;s11;s12;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 4.0902574 0.1000453 0.0989659 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= 9870 NPrTT= 47964 LenC2= 7593 LenP2D= 23823. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.15D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 179 180 181 181 181 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -586.150170731520 -586.282203964829 -0.132033233309 -586.576970777232 -0.294766812404 -586.584342841271 -0.007372064038 -586.589589049557 -0.005246208286 -586.589605482114 -0.000016432557 -586.589610019837 -0.000004537723 -586.589991505175 -0.000381485338 -586.589991593102 -0.000000087928 -586.589991592967 0.000000000135 -586.589991607665 -0.000000014697 -586.589991608280 -0.000000000616 -586.589991608301 -0.000000000020 -586.589991608308 -0.000000000007 -586.589991608 14 5.832749149123e+02 -3.046828981529e+03 1.034777210842e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329629. IVT= 136570 IEndB= 136570 NGot= 402653184 MDV= 216146144 LenX= 216146144 LenY= 216107287 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= 19306 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 402652564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190205262. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 7.92D-15 1.00D-09 XBig12= 1.20D+02 2.36D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 7.92D-15 1.00D-09 XBig12= 3.45D+00 2.38D-01. 126 vectors produced by pass 2 Test12= 7.92D-15 1.00D-09 XBig12= 8.39D-03 8.86D-03. 123 vectors produced by pass 3 Test12= 7.92D-15 1.00D-09 XBig12= 1.21D-06 1.19D-04. 42 vectors produced by pass 4 Test12= 7.92D-15 1.00D-09 XBig12= 3.39D-11 6.01D-07. 3 vectors produced by pass 5 Test12= 7.92D-15 1.00D-09 XBig12= 1.22D-15 3.30D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 546 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 194.339 0.244 128.121 1.100 0.377 120.462 219.567 1.861 214.618 1.532 -4.584 212.427 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1666S 2017-04-22T04:10:24.000+02:00 -18.74862 -9.94473 -9.88600 -9.88291 -9.88276 -9.87989 -9.87964 -9.87938 -9.87893 -9.87855 -9.87800 -9.87782 -9.87519 -9.87510 -0.91426 -0.72527 -0.71648 -0.70180 -0.68164 -0.65727 -0.62895 -0.59604 -0.56047 -0.52824 -0.50930 -0.50695 -0.50070 -0.49985 -0.45225 -0.42169 -0.40891 -0.39020 -0.38761 -0.38307 -0.37268 -0.36661 -0.36295 -0.34679 -0.34461 -0.34118 -0.32803 -0.31648 -0.31453 -0.31182 -0.29674 -0.29314 -0.28195 -0.28110 -0.27619 -0.27294 -0.26897 -0.26851 -0.26558 -0.26469 -0.26131 -0.24299 -0.20948 0.04818 0.08972 0.09118 0.09326 0.09653 0.10135 0.10843 0.11446 0.12395 0.12579 0.13458 0.14379 0.14667 0.14906 0.15173 0.15616 0.16116 0.16384 0.16775 0.17721 0.17964 0.18209 0.18341 0.18871 0.19233 0.19416 0.19861 0.20229 0.20482 0.20613 0.21340 0.21590 0.22341 0.23035 0.23922 0.24131 0.24411 0.24717 0.25734 0.26192 0.27543 0.27628 0.28328 0.28595 0.29657 0.31125 0.31340 0.31468 0.31738 0.32090 0.33199 0.33667 0.34494 0.35742 0.36441 0.37513 0.37710 0.38310 0.39315 0.39713 0.41342 0.42451 0.42653 0.44210 0.46498 0.46949 0.48150 0.49307 0.49698 0.50833 0.51897 0.52526 0.53259 0.54554 0.55186 0.56218 0.58118 0.63414 0.64385 0.67573 0.76433 0.78997 0.82244 0.84235 0.85947 0.88531 0.89920 0.91245 0.94379 0.95895 0.97095 0.97597 0.98007 0.99577 1.00365 1.00960 1.01812 1.02939 1.03128 1.04210 1.05874 1.07119 1.08602 1.08785 1.11015 1.11893 1.12414 1.14611 1.15643 1.16946 1.18015 1.18057 1.18492 1.18860 1.19832 1.20932 1.23033 1.27193 1.28690 1.34513 1.36239 1.42975 1.50228 1.57474 1.66742 22.47660 22.51831 22.55899 22.58578 22.60925 22.62814 22.63751 22.65467 22.67155 22.68659 22.69844 22.70116 22.70311 41.49985 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 42 O 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 H -0.463871 -0.385151 -0.387053 -0.384774 -0.382287 -0.381640 -0.371787 -0.372919 -0.386111 -0.353109 -0.033694 -0.356906 -0.718365 -0.696879 0.193627 0.191577 0.196723 0.191299 0.191939 0.193619 0.185480 0.195284 0.192003 0.190913 0.177070 0.236054 0.188669 0.189660 0.187422 0.208365 0.187722 0.187021 0.180597 0.194429 0.194911 0.231197 0.214338 0.205102 0.209644 0.214559 0.209459 0.335860 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 O C C C C C C C C C C C C C -0.128010 0.000053 0.000970 0.000784 -0.001523 0.001276 0.041337 0.005411 0.009676 0.021634 0.146903 0.032434 -0.067729 -0.063217 0.00000 5.70729113e-01 -1.74143189e-01 4.45354370e-01 1.94339339e+02 2.43821209e-01 1.28121052e+02 1.09992616e+00 3.77246240e-01 1.20461853e+02 -8.0077 -0.0010 -0.0006 0.0013 6.9910 16.6323 18.9801 31.3731 34.2866 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.0332 31.1868 33.9835 48.4341 67.1589 79.4168 85.9732 103.4037 123.3053 134.8897 147.1388 152.1455 156.7648 162.8955 218.4661 230.1231 231.6291 289.4604 298.4494 316.7705 388.6426 395.8699 451.7321 458.8573 492.0164 507.5318 720.1890 721.9748 727.0821 739.7724 764.8142 796.3475 820.7537 860.8016 888.1852 909.2800 919.1643 966.4359 979.6747 995.5723 1005.2862 1012.1249 1032.5477 1044.0271 1050.1720 1069.1416 1076.9615 1080.3467 1082.1756 1083.9212 1105.3404 1128.2831 1134.6389 1181.7828 1202.7732 1206.1414 1227.5320 1235.6706 1249.1492 1262.3109 1268.5944 1279.2385 1283.2295 1287.4830 1288.8185 1293.3845 1297.7370 1298.9882 1311.4381 1324.3848 1339.7583 1352.4246 1355.0186 1357.8532 1359.4815 1383.5865 1385.7123 1387.7836 1444.5159 1458.9453 1459.0640 1462.6285 1462.6986 1466.4023 1466.8912 1469.9379 1471.3850 1476.7756 1477.0498 1481.8775 1485.9113 1488.1782 2925.2655 2947.0179 2948.1804 2949.0098 2950.2019 2952.2885 2956.2582 2959.7159 2962.9591 2967.5324 2970.0841 2971.3807 2973.9130 2981.2436 2984.3653 2989.5227 2997.0266 3007.5441 3018.9616 3024.8002 3032.0431 3040.9877 3054.4182 3061.2795 3068.0625 3070.1864 3083.1052 3557.7048 3.1504 2.9804 2.5503 3.2099 1.7147 3.6138 2.8607 1.7095 2.5201 1.8448 3.2129 2.1539 2.3931 2.9644 1.2752 1.1529 2.0583 1.3754 2.1086 2.9996 3.1611 2.8985 2.4664 3.1692 2.6546 2.9821 1.0581 1.0679 1.0910 1.1434 1.2434 1.6373 1.6249 1.2644 1.9034 1.5167 1.4977 1.2584 5.3908 3.4113 1.4092 3.5143 1.1744 3.0691 2.6795 2.6528 1.7126 2.1211 2.1615 2.1911 2.2671 2.8766 1.7569 1.8644 1.5084 1.3178 1.3825 1.3057 1.3057 1.2840 1.2612 1.0173 1.1500 1.0780 1.2753 1.1026 1.1293 1.1108 1.3096 1.3108 1.3958 1.5066 1.6972 1.6447 1.6027 1.4585 1.4084 1.2180 1.0863 1.0733 1.0741 1.0683 1.0695 1.0768 1.0532 1.0682 1.0819 1.0844 1.0431 1.0898 1.0939 1.0923 1.0837 1.0588 1.0585 1.0590 1.0591 1.0596 1.0606 1.0632 1.0599 1.0586 1.0424 1.0364 1.0547 1.0959 1.0966 1.0982 1.1005 1.1024 1.1018 1.1000 1.1049 1.1046 1.1020 1.0982 1.1006 1.0993 1.0997 1.0661 0.0006 0.0017 0.0017 0.0044 0.0046 0.0134 0.0125 0.0108 0.0226 0.0198 0.0410 0.0294 0.0347 0.0463 0.0359 0.0360 0.0651 0.0679 0.1107 0.1773 0.2813 0.2676 0.2965 0.3932 0.3786 0.4526 0.3234 0.3280 0.3398 0.3687 0.4285 0.6118 0.6449 0.5520 0.8847 0.7388 0.7455 0.6925 3.0484 1.9921 0.8391 2.1211 0.7377 1.9710 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