Gaussian 09 GINC-KIMIK2079 CBGUSER 000188030 EM64L-G09RevD.01 26-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 284.1342999999998 0 1 AuxInfo=1/0/N:18,16,17,10,11,9,12,14,13,19,21,20,15,3,5,4,7,8,6,1,2/E:(2,3)(4,5)/CRV:11.3,12.3,18.1,19.1/rA:41OOOOOO1OO1CCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s3;s4s12;s5s12;s1s2s13;s10;s11;s16s17;s1s14;s2s6s9;s7s8s19;s9;s12;s13;s10;s10;s11;s11;s14;s15;s16;s16;s17;s17;s18;s18;s19;s3;s4;s5;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24025.inp" -scrdir="/scratch/" chk=000188030.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000188030 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 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 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 R42 1 1 2 2 3 3 4 4 5 5 6 7 7 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 16 16 16 17 17 17 18 18 19 19 15 19 15 20 12 38 13 39 14 40 20 21 41 21 10 11 20 22 16 25 26 17 27 28 13 14 23 15 24 19 29 30 18 31 32 18 33 34 35 36 21 37 1.4519 1.4329 1.4279 1.411 1.4237 0.9829 1.4344 0.9869 1.417 0.9834 1.1995 1.3742 0.9967 1.2011 1.54 1.5415 1.5147 1.1231 1.5341 1.1084 1.1068 1.5336 1.108 1.1082 1.5498 1.5423 1.12 1.5438 1.1149 1.5495 1.1205 1.1095 1.5345 1.1113 1.1051 1.5346 1.1054 1.1106 1.1062 1.1063 1.5302 1.1155 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 12 13 14 21 10 10 10 11 11 20 9 9 9 16 16 25 9 9 9 17 17 27 3 3 3 13 13 14 4 4 4 12 12 15 5 5 5 12 12 19 1 1 1 2 2 13 10 10 10 18 18 31 11 11 11 18 18 33 16 16 16 17 17 35 1 1 1 14 14 21 2 2 6 7 7 8 1 2 3 4 5 7 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 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 19 20 38 39 40 41 11 20 22 20 22 22 16 25 26 25 26 26 17 27 28 27 28 28 13 14 23 14 23 23 12 15 24 15 24 24 12 19 29 19 29 29 2 13 30 13 30 30 18 31 32 31 32 32 18 33 34 33 34 34 17 35 36 35 36 36 14 21 37 21 37 37 6 9 9 8 19 19 115.0213 119.184 111.8402 109.6575 112.0658 112.8775 111.886 109.9138 108.9059 109.0263 108.6103 108.4264 112.179 108.4026 110.2162 109.7013 110.0946 106.0463 112.1877 110.0859 108.4271 110.19 109.7772 105.967 107.9946 111.9515 102.2378 112.799 109.5158 111.7724 107.5748 102.5898 109.7662 114.5416 111.1847 110.7296 112.0017 110.2273 102.7353 109.2983 112.1409 110.3048 100.2119 112.7341 109.9359 105.3246 112.4862 115.1041 111.2751 109.526 109.9417 109.4311 110.2863 106.2505 111.2893 109.8789 109.6527 110.2683 109.4582 106.1605 110.7387 110.109 109.8341 110.0852 109.8363 106.1346 108.8898 103.2189 110.1151 110.7315 112.7761 110.6734 120.3723 106.1494 133.4702 121.3806 107.717 130.8907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 19 19 19 15 15 15 20 20 20 15 15 38 38 38 39 39 39 40 40 40 41 41 11 11 11 20 20 20 22 22 22 10 10 10 20 20 20 22 22 22 10 10 11 11 22 22 9 9 9 25 25 25 26 26 26 9 9 9 27 27 27 28 28 28 3 3 3 14 14 14 23 23 23 3 3 3 13 13 13 23 23 23 4 4 4 12 12 12 24 24 24 5 5 5 12 12 12 29 29 29 10 10 10 31 31 31 32 32 32 11 11 11 33 33 33 34 34 34 1 1 14 14 37 37 1 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 5 5 5 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 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 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 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 15 15 15 19 19 19 15 15 15 20 20 12 12 12 13 13 13 14 14 14 21 21 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 20 20 20 20 20 20 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 2 13 30 14 21 37 1 13 30 6 9 13 14 23 12 15 24 12 19 29 8 19 16 25 26 16 25 26 16 25 26 17 27 28 17 27 28 17 27 28 2 6 2 6 2 6 18 31 32 18 31 32 18 31 32 18 33 34 18 33 34 18 33 34 4 15 24 4 15 24 4 15 24 5 19 29 5 19 29 5 19 29 1 2 30 1 2 30 1 2 30 1 21 37 1 21 37 1 21 37 17 35 36 17 35 36 17 35 36 16 35 36 16 35 36 16 35 36 7 8 7 8 7 8 -164.4156 -52.9068 76.9821 64.2845 -178.0248 -59.8452 -90.1845 152.653 26.5291 -6.9368 173.9694 86.1505 -38.613 -158.3904 -67.8532 171.0046 53.2527 -47.9813 73.9401 -168.5161 0.7281 179.6148 -51.6553 69.6305 -174.7143 69.6228 -169.0914 -53.4363 -171.7289 -50.4431 65.2121 51.6208 174.7144 -69.7824 -70.1686 52.925 168.4282 171.8672 -65.0392 50.464 125.0405 -53.8821 -111.9825 69.0948 6.0974 -172.8252 54.5044 -66.6183 176.9892 -66.0322 172.845 56.4526 177.632 56.5092 -59.8832 -54.4104 -176.8385 66.8406 -177.4454 60.1265 -56.1944 66.215 -56.2131 -172.534 82.6272 -164.0463 -37.5852 -153.1167 -39.7902 86.6709 -27.9567 85.3698 -148.1691 -65.7196 171.8287 49.1844 172.2264 49.7746 -72.8696 48.3015 -74.1502 163.2055 155.4369 -96.2548 28.239 39.1994 147.5077 -87.9984 -87.4966 20.8118 145.3056 175.4885 62.6623 -61.9712 -61.0038 -173.8299 61.5366 62.7305 -50.0956 -174.7291 -56.8573 65.1266 -178.344 64.3211 -173.6951 -57.1656 -179.1431 -57.1592 59.3702 56.8251 -65.1727 178.3105 179.0282 57.0304 -59.4864 -64.5396 173.4626 56.9458 119.0952 -62.1621 -124.5139 54.2288 1.3062 -179.9511 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 246 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= 13861 NPrTT= 70626 LenC2= 11847 LenP2D= 37295. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 1.71D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00179 0.00388 0.00477 0.00512 0.00528 0.00560 0.00632 0.00843 0.00957 0.01296 0.01369 0.01438 0.01614 0.01798 0.02021 0.02128 0.02832 0.02932 0.03722 0.03809 0.03941 0.04129 0.04306 0.04493 0.04599 0.04637 0.04784 0.04808 0.04824 0.04906 0.05260 0.05366 0.05419 0.05473 0.05646 0.05692 0.06050 0.06141 0.06223 0.06620 0.06721 0.06914 0.07358 0.07995 0.08053 0.08064 0.08094 0.08252 0.08379 0.08443 0.08827 0.09436 0.11116 0.11346 0.12032 0.12170 0.14071 0.14328 0.15538 0.15860 0.15977 0.16137 0.16668 0.16925 0.17075 0.17561 0.18945 0.19393 0.19999 0.21772 0.23581 0.24971 0.25187 0.25616 0.26080 0.27029 0.27348 0.27433 0.27516 0.27639 0.27854 0.28683 0.28849 0.29089 0.29313 0.29554 0.31039 0.31376 0.31507 0.31772 0.32046 0.32246 0.32522 0.32692 0.32763 0.32776 0.32803 0.32836 0.32948 0.32992 0.33014 0.33091 0.33125 0.36130 0.39063 0.40787 0.41053 0.41790 0.42605 0.43546 0.48310 0.50175 0.50597 0.50734 0.50935 0.93316 1.04405 RFO step: Lambda=-1.01897972D-07. 1 2 3 0.00146288 0.00000165 0.00000000 0.00000129 0.00000006 0.00000006 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 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 2.79300 2.78870 2.72684 2.70298 2.77948 1.87294 2.75459 1.87821 2.76490 1.87444 2.35763 2.63550 1.88285 2.35263 2.94738 2.95504 2.86603 2.08632 2.92330 2.09627 2.09146 2.92120 2.09130 2.09611 2.92602 2.90636 2.09741 2.89870 2.10026 2.94211 2.08993 2.09761 2.92387 2.09009 2.09273 2.92467 2.09250 2.09143 2.09902 2.09178 2.88516 2.09780 1.94426 2.04373 1.91511 1.86591 1.91436 1.91399 1.92915 1.95061 1.90258 1.92901 1.89362 1.85646 1.98097 1.86116 1.91929 1.90304 1.92994 1.86449 1.97395 1.91846 1.86224 1.93441 1.90515 1.86500 1.90797 1.98873 1.81015 1.95093 1.88275 1.91559 1.91125 1.88522 1.94658 1.91202 1.91055 1.89784 1.97466 1.94932 1.82442 1.88974 1.94085 1.88287 1.83494 1.91374 1.92542 1.90298 1.92796 1.95491 1.94420 1.91163 1.90474 1.90786 1.92295 1.87099 1.94017 1.90664 1.91374 1.92542 1.90637 1.87017 1.93945 1.91017 1.91954 1.90799 1.92047 1.86467 1.91779 1.84699 1.93498 1.92032 1.92831 1.91389 2.12865 1.91171 2.24282 2.15840 1.93318 2.19152 -3.13537 -1.09189 1.06910 1.10160 -3.10900 -1.03499 -1.69370 2.53868 0.38332 -0.03844 3.10366 1.61642 -0.58037 -2.66217 -0.84744 -2.92863 1.27001 -0.77468 1.36293 -2.88892 -0.00506 3.12418 -0.88394 1.21176 -3.05610 1.27236 -2.91512 -0.89980 -2.96378 -0.86807 1.14725 0.89422 3.06644 -1.20065 -1.27451 0.89771 2.91380 2.97947 -1.13150 0.88460 2.17745 -0.96359 -1.94935 1.19279 0.10283 -3.03821 0.93580 -1.17697 3.06288 -1.13598 3.03443 0.99110 3.10219 0.98942 -1.05392 -0.95675 -3.08559 1.15294 -3.12026 1.03409 -1.01056 1.11341 -1.01543 -3.06009 1.04060 3.10519 -1.09845 -3.02424 -0.95966 1.11989 -0.91675 1.14783 -3.05581 -0.98479 3.12795 1.06228 3.12443 0.95399 -1.11169 1.03617 -1.13428 3.08323 3.07637 -1.20650 0.93276 0.99567 2.99598 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0.00038 0.00003 0.00034 0.00001 -0.00033 -0.00003 0.00008 -0.00027 0.00004 -0.00052 -0.00041 -0.00084 -0.00023 -0.00012 -0.00055 -0.00031 -0.00020 -0.00063 0.00016 0.00024 0.00023 0.00026 0.00034 0.00033 0.00009 0.00016 0.00015 0.00057 0.00078 0.00071 0.00067 0.00089 0.00081 0.00099 0.00120 0.00113 0.00008 0.00009 0.00009 0.00005 0.00006 0.00005 0.00004 0.00006 0.00005 -0.00001 -0.00003 -0.00003 0.00003 0.00001 0.00002 -0.00004 -0.00007 -0.00006 -0.00284 -0.00326 -0.00258 -0.00300 -0.00262 -0.00304 2.79308 2.78872 2.72684 2.70312 2.77953 1.87293 2.75472 1.87815 2.76511 1.87445 2.35753 2.63537 1.88285 2.35266 2.94731 2.95516 2.86593 2.08631 2.92331 2.09626 2.09147 2.92119 2.09131 2.09609 2.92613 2.90640 2.09734 2.89878 2.10019 2.94197 2.08990 2.09759 2.92385 2.09009 2.09274 2.92467 2.09250 2.09146 2.09900 2.09179 2.88523 2.09782 1.94448 2.04373 1.91512 1.86599 1.91431 1.91404 1.92907 1.95065 1.90268 1.92890 1.89357 1.85657 1.98095 1.86124 1.91928 1.90307 1.92986 1.86449 1.97385 1.91841 1.86227 1.93445 1.90521 1.86503 1.90802 1.98859 1.81032 1.95064 1.88290 1.91571 1.91130 1.88489 1.94658 1.91207 1.91056 1.89806 1.97472 1.94900 1.82414 1.89010 1.94087 1.88304 1.83494 1.91385 1.92533 1.90301 1.92796 1.95486 1.94421 1.91159 1.90476 1.90787 1.92296 1.87097 1.94019 1.90666 1.91375 1.92542 1.90636 1.87012 1.93943 1.91020 1.91953 1.90799 1.92047 1.86466 1.91820 1.84663 1.93492 1.92028 1.92823 1.91401 2.12862 1.91157 2.24300 2.15839 1.93331 2.19141 -3.13482 -1.09125 1.06969 1.10048 -3.11015 -1.03624 -1.69527 2.53697 0.38164 -0.03851 3.10343 1.61904 -0.57728 -2.65927 -0.84779 -2.92888 1.26970 -0.77789 1.35999 -2.89199 -0.00411 3.12471 -0.88416 1.21163 -3.05620 1.27196 -2.91543 -0.90008 -2.96395 -0.86816 1.14720 0.89447 3.06663 -1.20044 -1.27418 0.89799 2.91410 2.97976 -1.13126 0.88485 2.17893 -0.96228 -1.94804 1.19394 0.10409 -3.03712 0.93588 -1.17689 3.06299 -1.13602 3.03440 0.99109 3.10218 0.98942 -1.05389 -0.95690 -3.08576 1.15282 -3.12030 1.03402 -1.01059 1.11327 -1.01559 -3.06020 1.04098 3.10523 -1.09811 -3.02424 -0.95999 1.11986 -0.91668 1.14757 -3.05577 -0.98531 3.12754 1.06144 3.12420 0.95387 -1.11224 1.03586 -1.13447 3.08261 3.07654 -1.20627 0.93298 0.99594 2.99632 -1.14762 -1.09160 0.90878 3.04803 3.08966 1.06298 -1.05284 -1.00793 -3.03460 1.13276 1.09459 -0.93209 -3.04791 -0.97139 1.13751 -3.10226 1.14355 -3.03073 -0.98731 -3.08792 -0.97902 1.06440 0.98330 -1.12690 3.11362 3.10122 0.99102 -1.05165 -1.13075 3.04223 0.99957 2.04099 -1.11367 -2.17103 0.95750 -0.04671 3.08182 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000013 0.007493 0.001463 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.171257e-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 R42 1 1 2 2 3 3 4 4 5 5 6 7 7 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 16 16 16 17 17 17 18 18 19 19 15 19 15 20 12 38 13 39 14 40 20 21 41 21 10 11 20 22 16 25 26 17 27 28 13 14 23 15 24 19 29 30 18 31 32 18 33 34 35 36 21 37 1.478 1.4757 1.443 1.4304 1.4708 0.9911 1.4577 0.9939 1.4631 0.9919 1.2476 1.3946 0.9964 1.245 1.5597 1.5637 1.5166 1.104 1.5469 1.1093 1.1068 1.5458 1.1067 1.1092 1.5484 1.538 1.1099 1.5339 1.1114 1.5569 1.1059 1.11 1.5472 1.106 1.1074 1.5477 1.1073 1.1067 1.1108 1.1069 1.5268 1.1101 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 15 15 12 13 14 21 10 10 10 11 11 20 9 9 9 16 16 25 9 9 9 17 17 27 3 3 3 13 13 14 4 4 4 12 12 15 5 5 5 12 12 19 1 1 1 2 2 13 10 10 10 18 18 31 11 11 11 18 18 33 16 16 16 17 17 35 1 1 1 14 14 21 2 2 6 7 7 8 1 2 3 4 5 7 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 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 19 20 38 39 40 41 11 20 22 20 22 22 16 25 26 25 26 26 17 27 28 27 28 28 13 14 23 14 23 23 12 15 24 15 24 24 12 19 29 19 29 29 2 13 30 13 30 30 18 31 32 31 32 32 18 33 34 33 34 34 17 35 36 35 36 36 14 21 37 21 37 37 6 9 9 8 19 19 111.3981 117.0969 109.7278 106.909 109.685 109.6633 110.5322 111.7617 109.0095 110.524 108.4967 106.3675 113.5015 106.6364 109.9673 109.036 110.5775 106.8275 113.0991 109.9195 106.6987 110.8334 109.1568 106.8568 109.3188 113.9457 103.7137 111.7803 107.8735 109.7552 109.5063 108.0151 111.5307 109.5505 109.4667 108.738 113.1399 111.688 104.5318 108.2743 111.2027 107.8807 105.1343 109.6494 110.3184 109.0328 110.4641 112.0079 111.3944 109.5286 109.1338 109.3123 110.1767 107.1996 111.1636 109.2422 109.6489 110.3187 109.2269 107.153 111.1221 109.4449 109.9815 109.3196 110.0347 106.8377 109.8813 105.8246 110.8662 110.0262 110.4839 109.6579 121.9629 109.5327 128.5044 123.6675 110.7632 125.5651 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 19 19 19 15 15 15 20 20 20 15 15 38 38 38 39 39 39 40 40 40 41 41 11 11 11 20 20 20 22 22 22 10 10 10 20 20 20 22 22 22 10 10 11 11 22 22 9 9 9 25 25 25 26 26 26 9 9 9 27 27 27 28 28 28 3 3 3 14 14 14 23 23 23 3 3 3 13 13 13 23 23 23 4 4 4 12 12 12 24 24 24 5 5 5 12 12 12 29 29 29 10 10 10 31 31 31 32 32 32 11 11 11 33 33 33 34 34 34 1 1 14 14 37 1 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 5 5 5 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 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 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 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 15 15 15 19 19 19 15 15 15 20 20 12 12 12 13 13 13 14 14 14 21 21 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 20 20 20 20 20 20 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 21 21 21 21 21 2 13 30 14 21 37 1 13 30 6 9 13 14 23 12 15 24 12 19 29 8 19 16 25 26 16 25 26 16 25 26 17 27 28 17 27 28 17 27 28 2 6 2 6 2 6 18 31 32 18 31 32 18 31 32 18 33 34 18 33 34 18 33 34 4 15 24 4 15 24 4 15 24 5 19 29 5 19 29 5 19 29 1 2 30 1 2 30 1 2 30 1 21 37 1 21 37 1 21 37 17 35 36 17 35 36 17 35 36 16 35 36 16 35 36 16 35 36 7 8 7 8 7 -179.6437 -62.5604 61.2548 63.1172 -178.1323 -59.3006 -97.0416 145.4557 21.9624 -2.2023 177.8268 92.614 -33.2526 -152.5312 -48.5548 -167.7981 72.7661 -44.3858 78.0899 -165.5228 -0.2897 179.0021 -50.6462 69.429 -175.1018 72.9007 -167.0242 -51.555 -169.812 -49.7369 65.7323 51.2352 175.6942 -68.7923 -73.0239 51.4351 166.9486 170.7111 -64.8299 50.6836 124.7587 -55.2097 -111.6898 68.3418 5.8917 -174.0767 53.6173 -67.4357 175.4898 -65.0869 173.8601 56.7856 177.7424 56.6894 -60.3851 -54.8178 -176.7913 66.0587 -178.7775 59.249 -57.901 63.7935 -58.18 -175.33 59.6222 177.9144 -62.9366 -173.2765 -54.9843 64.1648 -52.5261 65.766 -175.0849 -56.4242 179.2185 60.864 179.0168 54.6595 -63.6949 59.368 -64.9893 176.6563 176.2632 -69.1275 53.4431 57.0478 171.6572 -65.7722 -62.5495 52.0598 174.6304 176.9922 60.8598 -60.3638 -57.7885 -173.9208 64.8556 62.6588 -53.4736 -174.6972 -55.6611 65.1695 -177.7512 65.5182 -173.6513 -56.5719 -176.9274 -56.0969 60.9825 56.3395 -64.5648 178.3987 177.6851 56.7808 -60.2557 -64.7849 174.3108 57.2743 117.1028 -63.6219 -124.2428 55.0326 -2.5261 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 284.1342999999998 AuxInfo=1/0/N:18,16,17,10,11,9,12,14,13,19,21,20,15,3,5,4,7,8,6,1,2/E:(2,3)(4,5)/CRV:11.3,12.3,18.1,19.1/rA:41OOOOOO1OO1CCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s3;s4s12;s5s12;s1s2s13;s10;s11;s16s17;s1s14;s2s6s9;s7s8s19;s9;s12;s13;s10;s10;s11;s11;s14;s15;s16;s16;s17;s17;s18;s18;s19;s3;s4;s5;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.209592 0.000000 4.149273 4.637172 0.000000 3.606618 3.044093 3.016307 0.000000 3.669675 5.408362 2.971703 4.794105 0.000000 3.270213 2.267428 6.479024 4.289262 6.762585 0.000000 3.258179 5.428261 5.910040 6.233553 3.553401 5.734850 0.000000 2.928930 4.855901 5.418775 6.207063 3.507462 5.819044 2.247242 0.000000 4.146996 2.339713 6.847424 5.090317 7.608704 2.496663 7.031183 6.282228 0.000000 5.461985 3.478529 7.842414 5.685928 8.883366 3.094164 8.361965 7.778880 1.540021 0.000000 4.547044 3.353502 7.785590 6.341445 8.078488 3.171127 6.941185 6.072632 1.541502 2.552982 0.000000 2.899943 3.706517 1.423695 2.408761 2.454412 5.308404 4.734776 4.523944 6.027696 7.081342 6.891482 0.000000 2.494758 2.363788 2.406704 1.434422 3.825705 4.106144 5.254364 4.898442 4.642745 5.589046 5.682646 1.549844 0.000000 2.427292 4.009447 2.459129 3.744253 1.417003 5.510776 3.492518 3.097409 6.212848 7.483899 6.749632 1.542316 2.575514 0.000000 1.451936 1.427948 3.792577 2.325118 4.268561 2.725490 4.504838 4.341472 3.697649 4.753968 4.564574 2.602467 1.543778 2.949928 0.000000 6.077180 4.390984 8.905412 6.558814 9.648863 3.138949 8.634846 8.341541 2.551232 1.534083 2.966330 7.981411 6.545678 8.299128 5.473895 0.000000 5.280133 4.294093 8.856285 7.129032 8.922173 3.214873 7.284513 6.797757 2.552231 2.966555 1.533647 7.815739 6.625322 7.651452 5.312593 2.525297 0.000000 6.381742 5.015682 9.651000 7.583530 10.044098 3.740719 8.601333 8.207438 2.975060 2.533026 2.532982 8.666493 7.330607 8.725881 6.114224 1.534452 1.534577 0.000000 1.432918 3.538025 3.794178 3.999678 2.434546 4.498809 2.347286 2.488021 5.578303 6.871107 5.933878 2.521743 2.920635 1.549475 2.433370 7.447893 6.603635 7.745830 0.000000 3.033750 1.410986 6.002717 4.044107 6.559878 1.199516 5.920409 5.553511 1.514741 2.501037 2.488590 4.985383 3.655542 5.204391 2.448434 3.095314 3.085929 3.692281 4.420745 0.000000 2.323241 4.489922 4.977908 5.492444 2.954676 5.260954 1.374228 1.201091 6.163473 7.576300 6.142925 3.882473 4.319861 2.533945 3.689531 8.058023 6.744477 8.071997 1.530170 5.181140 0.000000 4.176919 2.284263 6.320300 4.888401 7.339595 3.316144 7.214740 6.189654 1.123130 2.180354 2.177767 5.696086 4.324655 5.929468 3.707069 3.507135 3.505450 3.952603 5.561014 2.152056 6.182102 0.000000 3.486138 4.345315 1.989328 2.447497 2.680140 5.592815 4.898572 5.165488 6.677204 7.615287 7.591302 1.120047 2.194615 2.216924 3.070447 8.389649 8.368656 9.154306 2.913726 5.484046 4.330500 6.470237 0.000000 3.001023 2.379529 2.531317 2.093380 4.352148 4.487073 5.921347 5.150874 4.396817 5.355457 5.465892 2.212212 1.114902 3.071653 2.201067 6.513704 6.604067 7.277701 3.606466 3.755473 4.815462 3.827047 3.078072 0.000000 6.262383 4.252956 8.445609 6.470673 9.609740 4.157564 9.188700 8.397138 2.162865 1.108408 2.859876 7.808883 6.317442 8.196144 5.614034 2.174498 3.406060 2.827557 7.683332 3.444432 8.320628 2.427262 8.427163 5.917713 0.000000 5.557142 3.437649 7.441262 5.073870 8.771308 3.232962 8.594041 8.112900 2.185110 1.106804 3.509837 6.760325 5.220868 7.382531 4.591817 2.178336 3.964769 3.493046 6.901355 2.700102 7.802768 2.551468 7.212321 5.005915 1.769686 0.000000 3.907650 3.216115 7.335544 6.254952 7.324712 3.355844 6.068158 5.056402 2.185647 3.509546 1.108006 6.414251 5.386738 6.055790 4.248946 3.964983 2.180072 3.494810 5.212442 2.678248 5.233011 2.545866 7.165815 5.201768 3.868276 4.344564 0.000000 5.425282 4.143533 8.387689 7.089942 8.817697 4.219155 7.824081 6.728695 2.164303 2.861721 1.108168 7.624010 6.404629 7.483447 5.442730 3.408564 2.174910 2.830069 6.797858 3.434654 6.944973 2.424263 8.402694 6.023061 2.724606 3.869615 1.769531 0.000000 2.721654 4.103603 2.695061 4.309755 1.990825 5.856749 3.920472 2.818515 6.121861 7.477525 6.552987 2.221896 2.970699 1.120478 3.380716 8.408530 7.607724 8.737543 2.204832 5.349762 2.715332 5.689798 3.144944 3.067848 8.066284 7.460231 5.791182 7.155383 0.000000 2.106604 2.117079 4.429391 2.430379 4.748006 2.383353 4.628791 4.958177 4.055327 4.883151 4.938492 3.156651 2.251166 3.598484 1.109537 5.343963 5.394730 6.073283 2.845940 2.600366 4.118976 4.314903 3.248545 3.102176 5.866901 4.648537 4.744166 5.915419 4.247027 0.000000 5.647903 4.151811 8.566451 6.078431 9.176681 2.453905 8.063671 8.041498 2.851271 2.174401 3.377422 7.540936 6.164044 7.880530 5.002037 1.111297 2.800891 2.173498 6.937584 2.808154 7.614058 3.884594 7.824989 6.317731 3.090236 2.490133 4.191652 4.085025 8.129192 4.672719 0.000000 7.095926 5.315799 9.699386 7.213954 10.612760 4.082236 9.687161 9.431497 3.504810 2.175125 3.974261 8.831613 7.356015 9.259072 6.382760 1.105128 3.487934 2.179848 8.453971 4.084350 9.125465 4.332596 9.194353 7.300850 2.487909 2.515139 5.016434 4.243874 9.388662 6.194768 1.773031 0.000000 5.901142 5.178348 9.622038 8.089655 9.459377 4.183348 7.547490 6.989181 3.505665 3.973944 2.174179 8.573938 7.477659 8.246679 6.144919 3.488043 1.105449 2.179969 7.149846 4.072510 7.065044 4.329535 9.162049 7.438826 4.239926 5.015714 2.517587 2.486240 8.132518 6.270662 3.806962 4.333906 0.000000 4.748066 4.049213 8.517075 6.715001 8.382698 2.557705 6.539145 6.360751 2.855431 3.380798 2.175096 7.362378 6.255400 7.171986 4.822083 2.802851 1.110556 2.173404 5.988817 2.801450 6.151652 3.886082 7.805200 6.417969 4.085487 4.195658 2.491404 3.090643 7.268437 4.736503 2.620019 3.807786 1.771649 0.000000 7.108537 5.634257 10.221815 8.265610 10.735269 4.678101 9.405537 8.801291 3.382620 2.825129 2.825248 9.333424 7.968223 9.390201 6.853914 2.178414 2.178219 1.106231 8.503392 4.423456 8.784359 4.155101 9.902305 7.776758 2.669621 3.835127 3.837490 2.672717 9.292979 6.932952 3.091990 2.503245 2.502062 3.091305 0.000000 7.045633 5.849468 10.469608 8.299680 10.710265 4.250811 9.000880 8.816453 3.985047 3.490611 3.490463 9.408991 8.113898 9.439165 6.816602 2.174983 2.175121 1.106346 8.346221 4.467646 8.622058 5.012253 9.813208 8.165322 3.830179 4.330163 4.331952 3.832459 9.526781 6.633723 2.488957 2.513195 2.513981 2.487754 1.768606 0.000000 2.096933 4.002056 4.180850 3.999561 2.765430 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2.623338 2.767631 4.957031 4.845379 5.029018 6.395868 7.181091 7.415379 1.109903 2.164320 2.179728 2.779036 7.833232 8.031577 8.691752 2.781598 5.034127 4.213098 6.383836 0.000000 2.719717 2.603818 2.736215 2.132874 4.190974 4.710247 5.675407 4.655091 4.838480 5.870659 5.869364 2.186256 1.111409 2.833847 2.164136 7.002385 6.989503 7.733245 3.342901 4.012932 4.471477 4.341954 3.086183 0.000000 6.485767 4.315813 8.772550 6.112826 9.942790 4.164015 9.428986 9.084623 2.157279 1.109300 2.839817 7.898218 6.418847 8.531799 5.657514 2.177840 3.401217 2.831761 7.873841 3.461639 8.751452 2.406004 8.077905 6.455808 0.000000 5.749532 3.526016 7.518881 4.721603 8.877085 3.259355 8.746868 8.603003 2.199194 1.106753 3.527412 6.688801 5.277106 7.531088 4.632944 2.195779 3.993732 3.519065 6.990831 2.737451 8.095924 2.560545 6.718640 5.541288 1.779404 0.000000 4.264389 3.307069 7.996186 6.204382 8.034063 3.376290 6.521646 6.080714 2.202089 3.526471 1.106669 6.789597 5.614530 6.703671 4.385156 4.000660 2.197991 3.518340 5.643325 2.714916 5.937772 2.549704 7.140276 5.535769 3.844020 4.368981 0.000000 5.750502 4.214689 9.033110 6.878152 9.501853 4.217187 8.261528 7.751091 2.161581 2.835818 1.109213 7.956391 6.597545 8.106849 5.540513 3.389477 2.178372 2.817658 7.189791 3.451768 7.629889 2.408401 8.299222 6.462031 2.658043 3.844769 1.779605 0.000000 2.728350 4.387345 2.818927 4.209471 2.043492 5.992564 3.935673 2.710940 6.702547 7.958273 7.329676 2.195184 2.851170 1.105943 3.360991 8.845363 8.273486 9.322039 2.168959 5.639006 2.687236 6.392461 3.107281 2.681012 8.640648 7.802938 6.671746 8.051172 0.000000 2.134461 2.105778 4.166478 2.654167 4.525476 2.326832 4.626882 4.946884 4.011173 4.836275 4.938619 2.836703 2.204802 3.379676 1.110008 5.337041 5.413336 6.079795 2.713778 2.531778 4.079900 4.286468 2.642566 3.105725 5.812882 4.598717 4.783346 5.904564 4.058983 0.000000 5.942212 4.324125 8.523334 5.969079 9.182908 2.555479 8.224097 8.663271 2.903925 2.181788 3.412386 7.394626 6.253638 7.978402 5.121815 1.106025 2.833611 2.179259 7.028828 2.958730 7.959494 3.918426 7.179783 6.769993 3.090525 2.507976 4.248812 4.078923 8.448322 4.691211 0.000000 7.375495 5.454846 9.718798 6.979261 10.688370 4.168473 9.880887 10.109116 3.540418 2.177723 3.988556 8.723545 7.436907 9.412448 6.478243 1.107427 3.513768 2.191430 8.572250 4.199544 9.512083 4.338755 8.589178 7.811775 2.480551 2.526237 5.041370 4.202676 9.783815 6.194911 1.781589 0.000000 6.264091 5.300574 10.069912 8.036599 9.971330 4.230544 7.947790 8.052700 3.540688 3.993943 2.178062 8.776135 7.659809 8.739551 6.280174 3.514988 1.107306 2.193529 7.486338 4.166389 7.732854 4.337570 8.893323 7.793705 4.227184 5.041280 2.523292 2.492029 8.887992 6.303579 3.843393 4.358392 0.000000 5.094233 4.191742 8.757830 6.720652 8.668496 2.608726 6.822231 7.220398 2.889099 3.395208 2.182895 7.422389 6.403955 7.487106 4.957798 2.826556 1.106740 2.179055 6.217610 2.916748 6.673073 3.902113 7.393914 6.744054 4.075933 4.221225 2.520677 3.093318 7.809982 4.770081 2.658353 3.840331 1.781533 0.000000 7.427967 5.749725 10.551464 8.051552 11.111662 4.725593 9.723645 9.728945 3.415709 2.839285 2.827688 9.431284 8.104927 9.779643 6.954277 2.184488 2.183235 1.110751 8.756358 4.511740 9.349970 4.155838 9.500571 8.251737 2.663536 3.849830 3.837028 2.639370 9.960985 6.925033 3.093673 2.499659 2.504554 3.093113 0.000000 7.383104 6.002818 10.618676 8.196012 10.911771 4.327754 9.260130 9.690591 4.036363 3.514310 3.511677 9.390618 8.239845 9.700835 6.942515 2.188551 2.189605 1.106924 8.537071 4.599788 9.126713 5.034449 9.273762 8.598424 3.838974 4.359134 4.361537 3.826066 10.055052 6.653778 2.495057 2.537330 2.535896 2.499753 1.780825 0.000000 2.139418 4.008454 4.173353 4.368901 2.777070 4.275470 2.409095 3.334587 6.025954 7.103905 6.530620 2.795898 3.332508 2.205882 2.705924 7.478429 6.922031 7.909663 1.110109 4.595975 2.168793 6.247913 2.609496 4.023530 8.046712 7.025447 6.008274 7.530540 3.096756 2.504770 6.780798 8.422576 7.561898 6.124349 8.796068 8.365083 0.000000 4.455239 5.242079 0.991118 3.551794 2.950944 6.952611 6.072095 5.179024 7.587047 8.530399 8.601579 2.032196 2.915689 2.560441 4.251794 9.552711 9.602529 10.363376 4.036639 6.561815 5.001312 7.160495 2.845504 2.829349 9.182634 8.063134 8.188835 9.258643 2.475694 4.787963 9.149731 10.316550 10.395189 9.192456 10.973566 11.139228 4.561906 0.000000 4.425095 3.836728 2.380892 0.993905 4.951157 5.254139 7.079385 6.635366 5.781999 6.268445 7.147302 2.514317 1.988820 3.993517 3.267609 7.284553 8.037103 8.397381 4.705487 4.862850 6.138028 5.459609 2.722212 2.456224 6.942546 5.545385 7.127299 7.778480 4.327965 3.514812 6.903931 7.848820 9.016431 7.714112 8.986498 9.163634 4.886619 3.078225 0.000000 4.150096 5.878445 3.078725 4.941943 0.991913 6.659394 3.881034 4.252349 8.196038 9.208044 8.919282 2.598530 4.061666 2.025424 4.462169 9.779147 9.492616 10.401942 2.834907 6.812095 3.515722 8.182291 2.448438 4.603604 10.101045 8.907573 8.394652 9.834282 2.873868 4.449624 9.092378 10.639025 10.182146 8.760218 11.244675 10.920466 2.722637 3.305115 4.915368 0.000000 4.130961 6.356104 6.795704 7.483343 4.261272 6.576330 0.996359 2.422066 7.952104 9.289771 7.824641 5.642499 6.182751 4.297922 5.457456 9.541482 8.114837 9.456274 3.279490 6.818397 1.967974 8.159864 5.781268 6.428616 10.100209 9.537116 6.952210 8.723596 4.524619 5.565257 8.967562 10.602630 8.325602 7.352321 10.259988 9.813650 3.399314 6.770086 7.976056 4.611258 0.000000 0.5099099 0.1517186 0.1258903 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= 240 240 240 240 240 MxSgAt= 41 MxSgA2= 41. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 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= 13861 NPrTT= 70626 LenC2= 11720 LenP2D= 36753. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 1.83D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 239 239 239 240 240 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1107.30302003986 -1107.23550215040 0.067517889454 -1107.66392526191 -0.428423111508 -1107.60125821110 0.062667050811 -1107.76954689856 -0.168288687457 -1107.79475943588 -0.025212537325 -1107.79523126181 -0.000471825932 -1107.79540029187 -0.000169030061 -1107.79542227870 -0.000021986821 -1107.79534816632 0.000074112373 -1107.79535083414 -0.000002667813 -1107.79535002138 0.000000812751 -1107.79535119610 -0.000001174712 -1107.79535127704 -0.000000080947 -1107.79535127999 -0.000000002942 -1107.79535128012 -0.000000000134 -1107.79535128017 -0.000000000045 -1107.79535128 17 1.103846756359e+03 -6.291019072789e+03 2.232434579221e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 209132 IEndB= 209132 NGot= 402653184 MDV= 402523443 LenX= 402523443 LenY= 402460502 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.07369007e-01 4.60648435e-01 -5.40352036e-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 8 8 8 8 8 8 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 -0.012866355 -0.005143705 0.007087895 -0.004495759 0.018446995 0.003615481 0.016411974 0.027795697 -0.000534131 -0.007853151 0.014505654 -0.021472878 0.031449763 -0.005347628 0.007090924 -0.009729207 -0.051759543 -0.052864666 0.007846788 -0.021982378 -0.018869561 -0.012231998 0.015610296 0.067487048 0.001389244 0.008594713 0.004320340 -0.005404879 0.006057183 -0.002783823 0.000967772 -0.004814952 0.009531569 -0.009403852 -0.011978780 0.006890999 0.001616797 -0.012129322 -0.008694974 -0.009245272 0.000035475 -0.002640666 0.003201854 0.000912932 0.012711409 -0.002857518 -0.000744724 -0.009510169 0.000969164 -0.008942137 0.000491286 -0.004524292 -0.005468148 -0.003297532 0.001717049 0.002123466 0.006852352 0.008847296 0.050475475 0.048800869 0.014871908 -0.006504815 -0.057898427 -0.000849433 -0.010072809 -0.008568755 -0.008191737 -0.007228671 0.006062528 0.003781032 -0.008955841 0.003135875 -0.000331042 -0.000914238 0.001299540 0.000859221 0.000607523 0.000005420 0.000246240 0.000932844 -0.000325751 -0.001352219 0.001055793 -0.000855030 -0.007225841 -0.002399640 -0.009278517 0.001877510 0.005610205 -0.000744968 -0.001701492 0.000846481 0.002825877 -0.001451023 0.001354317 -0.000061878 -0.000311932 -0.000303748 0.001608307 -0.001714331 0.001465557 0.000843471 -0.000865810 0.001911375 0.002282908 -0.000267991 -0.000628182 -0.000493671 0.006012477 0.000959268 0.004947214 -0.000390074 -0.000157469 0.005588080 0.001327755 0.002684762 -0.000607701 0.001109304 -0.000320792 -0.005603366 -0.001237938 0.003811513 0.001627075 0.067487048 0.014443814 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1107.82358326321 -1107.82361105322 -0.000027790014 -1107.82361055719 0.000000496031 -1107.82361126389 -0.000000706693 -1107.82361133116 -0.000000067272 -1107.82361134978 -0.000000018619 -1107.82361135011 -0.000000000329 -1107.82361135012 -0.000000000009 -1107.82361135012 0.000000000000 -1107.82361135 9 1.102843141465e+03 -6.229052998032e+03 2.201920945390e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 209132 IEndB= 209132 NGot= 402653184 MDV= 402523443 LenX= 402523443 LenY= 402460502 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.828687 -18.813583 -18.798379 -18.793621 -18.791449 -18.784289 -18.773632 -18.770197 -10.055233 -10.033314 -10.021221 -9.992527 -9.987842 -9.985487 -9.975914 -9.918625 -9.898847 -9.897643 -9.884591 -9.884183 -9.882851 -1.035650 -1.023657 -0.980098 -0.968139 -0.957627 -0.954648 -0.939908 -0.933841 -0.758574 -0.743080 -0.730751 -0.685939 -0.667088 -0.649594 -0.619889 -0.587960 -0.566954 -0.553062 -0.545042 -0.528008 -0.509190 -0.501400 -0.488190 -0.476366 -0.457965 -0.442915 -0.441124 -0.436756 -0.432571 -0.425196 -0.416931 -0.407414 -0.401087 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0.81403 0.74041 0.56396 0.73818 0.87471 0.94194 0.04556 0.11890 0.18871 1.17450 0.81395 0.75710 0.55841 0.75299 0.85735 0.88519 -0.02671 0.06737 0.15162 1.17428 0.81428 0.72173 0.63197 0.90827 0.86572 0.88644 0.16846 0.07963 0.15211 1.17428 0.81428 0.72169 0.63257 0.88807 0.87953 0.89263 0.12760 0.14118 0.12741 1.17431 0.81428 0.72336 0.62435 0.87936 0.88864 0.88349 0.14832 0.12723 0.12068 1.17441 0.81397 0.74432 0.58685 0.74850 0.89447 0.92517 0.01606 0.05718 0.13850 1.17475 0.81376 0.81449 0.28243 0.85307 0.75809 0.79312 0.04837 0.10611 0.10182 1.17465 0.81385 0.81009 0.23930 0.73855 0.81820 0.87133 0.17011 0.09940 0.08624 0.51425 0.23383 0.51282 0.24617 0.51017 0.25894 0.51326 0.28103 0.51391 0.27005 0.51384 0.26635 0.51300 0.28115 0.51065 0.21377 0.50602 0.25553 0.51157 0.24898 0.51490 0.29051 0.51471 0.28909 0.51192 0.25467 0.51370 0.30354 0.51536 0.28125 0.50971 0.24569 0.48252 0.15972 0.47825 0.15632 0.48561 0.16944 0.47104 0.14107 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 O O O O O O 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 -0.234474 -0.259105 -0.436066 -0.439785 -0.412102 -0.230026 -0.407367 -0.203345 -0.208738 -0.431370 -0.426707 -0.224111 -0.076603 -0.200827 0.008246 -0.402898 -0.399232 -0.384032 -0.099419 0.254001 0.178270 0.251919 0.241008 0.230884 0.205711 0.216045 0.219810 0.205846 0.275576 0.238446 0.239458 0.194590 0.196194 0.233417 0.182762 0.203388 0.244601 0.357759 0.365433 0.344948 0.387893 0.00000 2.02954562e-01 1.11394370e-01 -1.60316306e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5159 0.2831 -0.4075 0.7158 -115.2456 -115.0161 -130.6991 -2.8236 -9.6586 2.3264 5.0747 5.3041 -10.3788 -2.8236 -9.6586 2.3264 -70.7340 -45.5507 -86.6972 46.0595 -12.2537 -32.4607 -13.5039 -5.2181 15.4833 11.7723 -8333.2527 -1522.8424 -921.1178 -266.4781 -288.3828 -264.1803 204.0344 -257.5041 325.2206 -1475.6413 -1510.6370 -409.5005 145.8244 77.9234 -57.0167 0 -1107.8236114 6.11E-9 2.585E-5 3.7728986,3.9435015,-7.7164001,-2.0992786,-7.180899,1.7296408 C01 [X(C13H20O8)] 0.2029546 0.1113944 -0.1603163 @ -0.000038347 0.000026088 -0.000007984 -0.000055018 -0.000063185 -0.000007293 -0.000016707 0.000005340 0.000052990 0.000070600 0.000002643 0.000018621 0.000034088 0.000012883 -0.000020916 -0.000001770 0.000024837 0.000022332 0.000006436 0.000063708 0.000035402 0.000018044 0.000008058 0.000004791 0.000037054 0.000010061 -0.000005519 -0.000012549 -0.000005894 0.000019208 -0.000026984 -0.000014409 0.000005927 0.000053600 0.000014873 -0.000073014 -0.000042487 0.000060812 0.000040455 -0.000082870 0.000003813 0.000022451 -0.000003533 -0.000032439 0.000014049 0.000004588 0.000005840 0.000008866 0.000003510 0.000020767 -0.000000140 -0.000001658 0.000002056 0.000003484 0.000081074 -0.000036667 -0.000015196 0.000012833 0.000020982 -0.000022673 -0.000031424 -0.000077190 -0.000053649 -0.000003035 -0.000003952 0.000007028 0.000004904 0.000009915 0.000010224 0.000009583 0.000001828 -0.000018839 0.000002395 0.000000685 -0.000001040 0.000002290 0.000005515 0.000003528 0.000004936 -0.000003334 -0.000000475 0.000004850 -0.000008287 0.000000792 0.000008841 -0.000002941 0.000002084 0.000003607 0.000007725 0.000002802 0.000001027 0.000006453 -0.000002759 0.000000943 0.000005246 -0.000003072 0.000003030 -0.000009592 -0.000009768 0.000002467 -0.000004807 -0.000008686 0.000001924 -0.000004345 -0.000004036 -0.000003941 0.000003055 -0.000005961 -0.000007331 0.000011509 -0.000004398 0.000027225 -0.000017615 -0.000011758 -0.000061953 -0.000019698 0.000014835 -0.000004350 -0.000024067 0.000012259 -0.000005890 -0.000006270 -0.000024952 284.1342999999998 AuxInfo=1/0/N:18,16,17,10,11,9,12,14,13,19,21,20,15,3,5,4,7,8,6,1,2/E:(2,3)(4,5)/CRV:11.3,12.3,18.1,19.1/rA:41OOOOOO1OO1CCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s3;s4s12;s5s12;s1s2s13;s10;s11;s16s17;s1s14;s2s6s9;s7s8s19;s9;s12;s13;s10;s10;s11;s11;s14;s15;s16;s16;s17;s17;s18;s18;s19;s3;s4;s5;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000188030 EM64L-G09RevD.01 26-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C13H20O8)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 284.1342999999998 0 1 AuxInfo=1/0/N:18,16,17,10,11,9,12,14,13,19,21,20,15,3,5,4,7,8,6,1,2/E:(2,3)(4,5)/CRV:11.3,12.3,18.1,19.1/rA:41OOOOOO1OO1CCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s3;s4s12;s5s12;s1s2s13;s10;s11;s16s17;s1s14;s2s6s9;s7s8s19;s9;s12;s13;s10;s10;s11;s11;s14;s15;s16;s16;s17;s17;s18;s18;s19;s3;s4;s5;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14238.inp" -scrdir="/scratch/" chk=000188030-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000188030 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 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 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| 0.000376 0.000102 0.072176 0.026874 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.118709e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1816.4652722511 250 584 250 81 81 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 0 284.1342999999998 AuxInfo=1/0/N:18,16,17,10,11,9,12,14,13,19,21,20,15,3,5,4,7,8,6,1,2/E:(2,3)(4,5)/CRV:11.3,12.3,18.1,19.1/rA:41OOOOOO1OO1CCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s3;s4s12;s5s12;s1s2s13;s10;s11;s16s17;s1s14;s2s6s9;s7s8s19;s9;s12;s13;s10;s10;s11;s11;s14;s15;s16;s16;s17;s17;s18;s18;s19;s3;s4;s5;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.319544 0.000000 4.257025 4.884684 0.000000 3.724085 2.909196 2.871337 0.000000 3.781489 5.641463 2.993391 4.956311 0.000000 3.441839 2.343451 6.385596 4.269829 6.687040 0.000000 3.358161 5.584396 5.997781 6.574341 3.617756 5.781070 0.000000 2.967096 5.133703 5.439323 6.220646 3.491993 6.193637 2.328099 0.000000 4.390689 2.407637 7.219632 4.849924 7.986917 2.492536 7.290170 6.958334 0.000000 5.698812 3.572525 8.051494 5.380970 9.113706 3.111877 8.573268 8.416320 1.559687 0.000000 4.871697 3.447985 8.317901 6.203262 8.641366 3.180767 7.314852 7.005172 1.563741 2.566856 0.000000 2.890463 3.780492 1.470835 2.455519 2.504935 5.102781 4.778097 4.445822 6.164152 7.095841 7.151829 0.000000 2.462134 2.424617 2.463269 1.457668 3.868913 4.116147 5.323900 4.776466 4.764677 5.679798 5.867419 1.548382 0.000000 2.482810 4.221751 2.522894 3.823006 1.463120 5.492556 3.537179 3.036130 6.583835 7.741105 7.280248 1.537981 2.555403 0.000000 1.477994 1.442981 3.810491 2.420898 4.303117 2.757724 4.589486 4.376138 3.754385 4.810935 4.672063 2.517940 1.533927 2.947766 0.000000 6.366807 4.535286 8.995079 6.360625 9.782785 3.207538 8.841523 9.043494 2.598065 1.546944 2.991335 7.919375 6.643722 8.496243 5.573323 0.000000 5.627657 4.426048 9.219010 7.053771 9.330793 3.257804 7.618378 7.741291 2.594533 2.989625 1.545833 7.954408 6.790500 8.065600 5.439790 2.552467 0.000000 6.711806 5.157519 9.889390 7.435467 10.328002 3.801635 8.883223 9.081385 3.024517 2.556021 2.551936 8.708106 7.466285 9.046756 6.230943 1.547246 1.547669 0.000000 1.475719 3.658269 3.853270 4.214412 2.499656 4.475003 2.405355 2.468195 5.800317 7.026740 6.273656 2.508182 2.925320 1.556899 2.440029 7.588599 6.884975 7.965552 0.000000 3.202297 1.430355 6.106659 3.876570 6.688434 1.247602 6.063412 5.994109 1.516639 2.546922 2.531495 4.925045 3.674040 5.345645 2.451199 3.212910 3.187535 3.808447 4.498959 0.000000 2.395316 4.707998 5.041504 5.667951 2.978825 5.438097 1.394646 1.244958 6.606800 7.967420 6.758005 3.862705 4.300407 2.526449 3.742076 8.466385 7.330819 8.595004 1.526761 5.449799 0.000000 4.403203 2.327236 6.895206 4.612672 7.879324 3.303937 7.517741 6.851231 1.104033 2.184782 2.181648 5.984633 4.500914 6.429520 3.770129 3.528336 3.522663 3.972481 5.850344 2.112529 6.654107 0.000000 3.315015 4.127631 2.041879 2.623338 2.767631 4.957030 4.845379 5.029019 6.395868 7.181091 7.415379 1.109903 2.164319 2.179728 2.779036 7.833232 8.031576 8.691752 2.781598 5.034127 4.213097 6.383837 0.000000 2.719717 2.603818 2.736215 2.132874 4.190974 4.710247 5.675407 4.655091 4.838480 5.870659 5.869364 2.186256 1.111409 2.833846 2.164135 7.002385 6.989502 7.733246 3.342901 4.012932 4.471476 4.341954 3.086183 0.000000 6.485767 4.315813 8.772550 6.112826 9.942790 4.164015 9.428986 9.084623 2.157279 1.109300 2.839817 7.898218 6.418847 8.531798 5.657514 2.177840 3.401218 2.831762 7.873841 3.461639 8.751451 2.406003 8.077905 6.455808 0.000000 5.749532 3.526016 7.518882 4.721603 8.877085 3.259355 8.746869 8.603004 2.199194 1.106752 3.527412 6.688801 5.277107 7.531088 4.632944 2.195779 3.993731 3.519065 6.990831 2.737451 8.095924 2.560545 6.718640 5.541288 1.779404 0.000000 4.264389 3.307070 7.996186 6.204382 8.034063 3.376291 6.521647 6.080714 2.202089 3.526471 1.106669 6.789598 5.614530 6.703671 4.385156 4.000660 2.197991 3.518340 5.643325 2.714917 5.937772 2.549704 7.140277 5.535769 3.844020 4.368981 0.000000 5.750501 4.214689 9.033110 6.878152 9.501853 4.217187 8.261528 7.751092 2.161580 2.835817 1.109213 7.956391 6.597545 8.106848 5.540512 3.389477 2.178372 2.817658 7.189791 3.451768 7.629889 2.408401 8.299222 6.462031 2.658043 3.844768 1.779605 0.000000 2.728351 4.387345 2.818926 4.209471 2.043493 5.992564 3.935673 2.710940 6.702547 7.958273 7.329676 2.195185 2.851169 1.105943 3.360992 8.845363 8.273486 9.322040 2.168960 5.639007 2.687235 6.392462 3.107281 2.681011 8.640648 7.802938 6.671746 8.051172 0.000000 2.134462 2.105778 4.166478 2.654167 4.525476 2.326831 4.626882 4.946885 4.011173 4.836275 4.938619 2.836703 2.204802 3.379676 1.110008 5.337041 5.413336 6.079795 2.713777 2.531778 4.079900 4.286469 2.642566 3.105725 5.812882 4.598717 4.783347 5.904564 4.058983 0.000000 5.942212 4.324125 8.523334 5.969079 9.182908 2.555480 8.224097 8.663271 2.903925 2.181788 3.412387 7.394626 6.253638 7.978402 5.121815 1.106026 2.833611 2.179260 7.028828 2.958729 7.959494 3.918426 7.179783 6.769993 3.090526 2.507976 4.248813 4.078923 8.448322 4.691211 0.000000 7.375495 5.454847 9.718798 6.979262 10.688370 4.168474 9.880888 10.109117 3.540419 2.177723 3.988556 8.723545 7.436907 9.412448 6.478244 1.107428 3.513768 2.191431 8.572250 4.199544 9.512083 4.338755 8.589179 7.811776 2.480551 2.526237 5.041371 4.202676 9.783815 6.194912 1.781590 0.000000 6.264091 5.300574 10.069912 8.036600 9.971330 4.230544 7.947790 8.052700 3.540688 3.993943 2.178062 8.776135 7.659810 8.739551 6.280174 3.514988 1.107306 2.193529 7.486339 4.166389 7.732854 4.337571 8.893323 7.793705 4.227185 5.041280 2.523293 2.492029 8.887992 6.303579 3.843393 4.358392 0.000000 5.094232 4.191742 8.757830 6.720652 8.668496 2.608727 6.822231 7.220398 2.889099 3.395208 2.182896 7.422388 6.403955 7.487105 4.957797 2.826556 1.106740 2.179055 6.217609 2.916748 6.673073 3.902114 7.393914 6.744054 4.075934 4.221225 2.520677 3.093318 7.809982 4.770080 2.658353 3.840331 1.781533 0.000000 7.427967 5.749725 10.551464 8.051552 11.111662 4.725593 9.723646 9.728945 3.415709 2.839285 2.827688 9.431284 8.104927 9.779642 6.954277 2.184488 2.183236 1.110752 8.756358 4.511739 9.349970 4.155838 9.500571 8.251737 2.663536 3.849829 3.837028 2.639370 9.960986 6.925033 3.093673 2.499659 2.504554 3.093114 0.000000 7.383104 6.002819 10.618677 8.196013 10.911771 4.327755 9.260131 9.690591 4.036363 3.514311 3.511677 9.390618 8.239846 9.700835 6.942516 2.188552 2.189606 1.106924 8.537072 4.599788 9.126713 5.034450 9.273763 8.598425 3.838974 4.359134 4.361538 3.826066 10.055052 6.653778 2.495058 2.537330 2.535895 2.499754 1.780825 0.000000 2.139418 4.008454 4.173352 4.368901 2.777070 4.275469 2.409096 3.334588 6.025953 7.103905 6.530620 2.795898 3.332508 2.205882 2.705924 7.478428 6.922030 7.909663 1.110109 4.595975 2.168793 6.247913 2.609496 4.023530 8.046712 7.025447 6.008274 7.530539 3.096756 2.504770 6.780798 8.422576 7.561898 6.124349 8.796068 8.365083 0.000000 4.455239 5.242078 0.991117 3.551794 2.950945 6.952610 6.072096 5.179025 7.587047 8.530399 8.601579 2.032195 2.915689 2.560441 4.251794 9.552711 9.602528 10.363376 4.036639 6.561815 5.001312 7.160495 2.845504 2.829349 9.182634 8.063134 8.188835 9.258642 2.475694 4.787963 9.149730 10.316550 10.395190 9.192455 10.973566 11.139229 4.561905 0.000000 4.425095 3.836728 2.380892 0.993904 4.951157 5.254139 7.079385 6.635367 5.781999 6.268445 7.147303 2.514317 1.988820 3.993516 3.267609 7.284552 8.037103 8.397381 4.705487 4.862850 6.138027 5.459609 2.722211 2.456224 6.942546 5.545386 7.127299 7.778480 4.327965 3.514812 6.903931 7.848821 9.016432 7.714112 8.986498 9.163634 4.886618 3.078224 0.000000 4.150096 5.878445 3.078724 4.941943 0.991913 6.659394 3.881034 4.252350 8.196038 9.208043 8.919282 2.598529 4.061665 2.025424 4.462168 9.779147 9.492616 10.401942 2.834907 6.812095 3.515721 8.182291 2.448438 4.603603 10.101045 8.907572 8.394652 9.834282 2.873868 4.449624 9.092378 10.639025 10.182146 8.760217 11.244675 10.920466 2.722637 3.305115 4.915367 0.000000 4.130961 6.356104 6.795703 7.483343 4.261272 6.576329 0.996359 2.422065 7.952104 9.289771 7.824640 5.642500 6.182751 4.297922 5.457456 9.541482 8.114837 9.456274 3.279490 6.818398 1.967975 8.159865 5.781268 6.428615 10.100208 9.537116 6.952210 8.723596 4.524620 5.565257 8.967562 10.602630 8.325601 7.352320 10.259988 9.813650 3.399315 6.770086 7.976056 4.611259 0.000000 C13H20O8 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 0 284.1342999999998 AuxInfo=1/0/N:18,16,17,10,11,9,12,14,13,19,21,20,15,3,5,4,7,8,6,1,2/E:(2,3)(4,5)/CRV:11.3,12.3,18.1,19.1/rA:41OOOOOO1OO1CCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s3;s4s12;s5s12;s1s2s13;s10;s11;s16s17;s1s14;s2s6s9;s7s8s19;s9;s12;s13;s10;s10;s11;s11;s14;s15;s16;s16;s17;s17;s18;s18;s19;s3;s4;s5;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5099099 0.1517186 0.1258903 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= 13861 NPrTT= 70626 LenC2= 11720 LenP2D= 36753. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 1.83D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 238 238 238 238 239 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1107.33845232468 -1107.18118686136 0.157265463315 -1107.64212979599 -0.460942934629 -1107.51794854058 0.124181255412 -1107.76969054187 -0.251742001291 -1107.82188156410 -0.052191022224 -1107.82270939172 -0.000827827620 -1107.82300944200 -0.000300050283 -1107.82308910229 -0.000079660292 -1107.82309485792 -0.000005755629 -1107.82342807988 -0.000333221956 -1107.82342892495 -0.000000845074 -1107.82342882107 0.000000103877 -1107.82342905304 -0.000000231965 -1107.82342906148 -0.000000008442 -1107.82342906454 -0.000000003056 -1107.82342906464 -0.000000000102 -1107.82342906467 -0.000000000027 -1107.82342906 18 1.102844037447e+03 -6.229053832178e+03 2.201921093416e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=500327048. IVT= 209548 IEndB= 209548 NGot= 939524096 MDV= 447103549 LenX= 447103549 LenY= 447040608 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= 31375 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= 939523432 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=500129618. 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= 31375 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= 1.37D-14 1.00D-09 XBig12= 1.79D+02 5.12D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.37D-14 1.00D-09 XBig12= 1.18D+02 2.59D+00. 123 vectors produced by pass 2 Test12= 1.37D-14 1.00D-09 XBig12= 3.84D-01 5.49D-02. 123 vectors produced by pass 3 Test12= 1.37D-14 1.00D-09 XBig12= 2.24D-04 8.50D-04. 81 vectors produced by pass 4 Test12= 1.37D-14 1.00D-09 XBig12= 2.52D-08 1.15D-05. 4 vectors produced by pass 5 Test12= 1.37D-14 1.00D-09 XBig12= 1.80D-12 9.93D-08. 1 vectors produced by pass 6 Test12= 1.37D-14 1.00D-09 XBig12= 8.08D-16 1.65D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 578 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 196.847 -1.646 161.085 -3.128 -1.524 137.517 266.659 -4.303 246.025 -8.605 -8.033 283.609 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3515.200S 2017-10-26T06:09:03.000+02:00 -18.82868 -18.81358 -18.79838 -18.79362 -18.79146 -18.78428 -18.77363 -18.77020 -10.05522 -10.03332 -10.02122 -9.99253 -9.98785 -9.98549 -9.97591 -9.91862 -9.89883 -9.89762 -9.88457 -9.88416 -9.88282 -1.03564 -1.02366 -0.98010 -0.96814 -0.95763 -0.95465 -0.93991 -0.93385 -0.75855 -0.74308 -0.73075 -0.68594 -0.66708 -0.64960 -0.61989 -0.58796 -0.56695 -0.55306 -0.54504 -0.52801 -0.50919 -0.50140 -0.48819 -0.47637 -0.45796 -0.44292 -0.44112 -0.43676 -0.43254 -0.42519 -0.41690 -0.40741 -0.40109 -0.39326 -0.38872 -0.38321 -0.36713 -0.36263 -0.35624 -0.33594 -0.33278 -0.33103 -0.33008 -0.32891 -0.32046 -0.30984 -0.30788 -0.29608 -0.29487 -0.29147 -0.27848 -0.27614 -0.26476 -0.25984 -0.25948 -0.25889 -0.24993 -0.23482 -0.23260 -0.22794 -0.07959 -0.05477 0.00058 0.01435 0.02691 0.04240 0.05494 0.06665 0.08085 0.09295 0.09421 0.10184 0.10813 0.11163 0.11327 0.11439 0.11949 0.12602 0.12770 0.13187 0.13876 0.14406 0.14958 0.15985 0.16767 0.16958 0.17533 0.18237 0.18645 0.18859 0.19026 0.19930 0.20233 0.20626 0.21061 0.21485 0.22119 0.22244 0.23510 0.24105 0.24255 0.24428 0.26480 0.27537 0.28295 0.28874 0.30251 0.30791 0.31145 0.32290 0.32483 0.32803 0.33910 0.34268 0.34677 0.36033 0.36809 0.37654 0.38002 0.38337 0.39604 0.40245 0.41524 0.42511 0.43472 0.43561 0.44360 0.45002 0.45543 0.46607 0.47313 0.48237 0.48640 0.49243 0.50868 0.51154 0.52064 0.53124 0.53900 0.57149 0.58110 0.58991 0.61254 0.63302 0.65552 0.66198 0.67304 0.68614 0.70650 0.71305 0.73128 0.74257 0.75632 0.76779 0.77354 0.79713 0.80547 0.81309 0.82135 0.85449 0.85783 0.86056 0.86494 0.88270 0.89814 0.90078 0.90943 0.91502 0.93164 0.95019 0.95676 0.96115 0.98174 0.99497 1.00768 1.02164 1.03396 1.04546 1.05737 1.07616 1.07958 1.09371 1.11257 1.12248 1.12660 1.14557 1.14993 1.15314 1.17274 1.17660 1.18769 1.22118 1.23418 1.26337 1.30554 1.34849 1.39293 1.42539 1.42995 1.44636 1.58728 1.61042 1.67223 1.67760 1.74725 1.76065 1.79546 1.82390 22.35889 22.40522 22.45318 22.50975 22.51370 22.55515 22.60477 22.60845 22.62533 22.62721 22.67108 22.67396 22.67744 41.42926 41.45098 41.48891 41.50855 41.52290 41.54999 41.55454 41.56573 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 O O O O O O 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 -0.234528 -0.259131 -0.436072 -0.439799 -0.412082 -0.230023 -0.407394 -0.203351 -0.208441 -0.431394 -0.426609 -0.223898 -0.076497 -0.201095 0.008254 -0.402786 -0.399403 -0.383776 -0.099342 0.253754 0.178315 0.251978 0.240956 0.230831 0.205647 0.216013 0.219817 0.205785 0.275672 0.238415 0.239403 0.194564 0.196161 0.233416 0.182675 0.203359 0.244581 0.357753 0.365430 0.344946 0.387897 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O O O O O C C C C C C C C C C C C C -0.234528 -0.259131 -0.078319 -0.074369 -0.067136 -0.230023 -0.019498 -0.203351 0.043536 -0.009734 -0.001007 0.017058 0.154334 0.074578 0.246669 0.031181 0.030175 0.002258 0.145239 0.253754 0.178315 0.00000 -2.01164254e-01 -1.64878932e-01 -1.08285250e-01 1.96847414e+02 -1.64584540e+00 1.61085166e+02 -3.12766393e+00 -1.52391154e+00 1.37517278e+02 -38.5837 -5.0654 -2.9501 -0.0010 -0.0006 -0.0002 6.6875 27.1362 31.7357 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 -35.6849 27.0845 31.6795 35.6098 45.3853 69.3591 93.7588 101.0248 121.5900 128.4391 156.8887 177.9069 184.3641 220.2500 235.2500 257.4627 260.6286 267.4831 275.0490 313.6783 324.1519 340.1136 358.7560 393.3099 409.3293 428.1059 442.0860 453.4527 474.8711 494.0047 525.5162 531.6282 560.4306 605.4156 627.8654 636.4924 708.1330 716.9254 728.5425 787.0011 788.1409 816.5396 862.2900 866.3790 886.5775 890.3739 928.0370 938.1598 939.7175 958.9457 977.0163 1001.0187 1016.2932 1029.5389 1045.2951 1049.2503 1049.8738 1063.8243 1070.6496 1080.3010 1093.2099 1096.8754 1106.5571 1118.7812 1127.4167 1146.5306 1177.0064 1205.2468 1212.6365 1237.9098 1240.7853 1251.6665 1260.1716 1271.1350 1284.2020 1285.4705 1302.7514 1317.4515 1328.7600 1331.1452 1339.3118 1347.1316 1347.3197 1354.1498 1355.7953 1362.1544 1377.3893 1380.0918 1384.1623 1395.2545 1461.5180 1464.1797 1469.1772 1476.3830 1480.8707 1659.5836 1679.7164 2960.3941 2971.5005 2973.5567 2973.9765 2983.5707 2988.1541 2990.1911 2990.4220 3000.8427 3029.4260 3034.2473 3037.3091 3043.0469 3046.4842 3049.4518 3057.4805 3509.4759 3525.7216 3549.3343 3563.9311 3.9578 7.9513 8.5053 4.8279 5.0472 5.1932 3.2948 4.5623 1.5348 5.4665 5.1055 4.3406 4.0984 3.1556 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