Gaussian 09 GINC-KIMIK2020 CBGUSER 000193707 EM64L-G09RevD.01 22-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 320.12179999999984 0 1 AuxInfo=1/0/N:22,23,19,21,20,16,18,14,12,13,17,15,10,11,7,9,8,6,5,3,4,1,2/CRV:2.3,14.1/rA:45OOOOOOOOOOO1CCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s3;s4s12;s5s12;s1s2s13;s1s14;s2;s6s17;s7s16;s8s17;s9s18;s10s21;s11s20;s12;s13;s14;s15;s16;s17;s18;s19;s19;s20;s21;s3;s4;s5;s22;s22;s6;s23;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10131.inp" -scrdir="/scratch/" chk=000193707.chk nprocshared=4 mem=7GB #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 000193707 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 16 16 16 16 16 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R43 R44 R45 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 12 13 13 14 14 15 16 16 17 17 17 18 18 19 19 20 20 21 21 22 22 23 15 16 15 17 12 35 13 36 14 37 18 40 19 42 20 43 21 44 22 45 23 13 14 24 15 25 16 26 27 19 28 18 20 29 21 30 31 32 23 33 22 34 38 39 41 1.4096 1.459 1.4445 1.4413 1.4214 0.9947 1.4364 0.9822 1.4304 0.9885 1.4213 1.0019 1.4323 0.9831 1.4287 0.9928 1.4337 0.9994 1.4313 0.9852 1.2042 1.5455 1.5481 1.1187 1.5476 1.1151 1.5398 1.1132 1.1149 1.532 1.1166 1.5562 1.5441 1.1161 1.5525 1.1206 1.1037 1.1101 1.5429 1.1191 1.5441 1.1146 1.1124 1.101 1.1016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 12 13 14 18 19 20 21 22 3 3 3 13 13 14 4 4 4 12 12 15 5 5 5 12 12 16 1 1 1 2 2 13 1 1 1 14 14 19 2 2 2 18 18 20 6 6 6 17 17 21 7 7 7 16 16 31 8 8 8 17 17 23 9 9 9 18 18 22 10 10 10 21 21 38 11 11 20 1 2 3 4 5 6 7 8 9 10 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 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 16 17 35 36 37 40 42 43 44 45 13 14 24 14 24 24 12 15 25 15 25 25 12 16 26 16 26 26 2 13 27 13 27 27 14 19 28 19 28 28 18 20 29 20 29 29 17 21 30 21 30 30 16 31 32 31 32 32 17 23 33 23 33 33 18 22 34 22 34 34 21 38 39 38 39 39 20 41 41 116.3964 115.9014 110.3063 110.3595 109.5798 111.2427 109.0894 111.01 110.1569 110.2278 110.1369 109.3229 103.6701 111.3632 111.2046 110.8676 104.3453 107.829 109.8304 114.1757 110.5836 109.8585 110.5503 105.474 108.4529 108.8812 111.1685 112.171 108.9029 116.8494 103.5898 102.2269 111.1855 114.1773 107.03 103.7479 108.5276 113.5007 111.8562 111.6322 109.1273 101.7926 109.2725 115.6819 109.421 111.1738 110.9076 111.9547 102.283 113.0307 109.2884 108.7877 109.3264 109.7054 104.2663 112.4308 110.5727 110.2195 112.4158 107.6561 103.4483 112.2399 110.7954 109.8875 107.2733 109.0346 103.0594 112.5642 111.3657 112.9273 108.1601 102.9422 110.584 112.5712 112.6921 109.4529 122.3304 123.6259 114.0196 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 15 15 15 17 17 17 15 15 15 35 35 35 36 36 36 37 37 37 40 40 40 42 42 42 43 43 43 44 44 44 45 45 45 3 3 3 14 14 14 24 24 24 3 3 3 13 13 13 24 24 24 4 4 4 12 12 12 25 25 25 5 5 5 12 12 12 26 26 26 1 1 1 14 14 14 28 28 28 2 2 2 20 20 20 29 29 29 2 2 2 18 18 18 29 29 29 6 6 6 17 17 17 30 30 30 8 8 17 17 33 33 9 9 9 18 18 18 34 34 34 1 1 1 1 1 1 2 2 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 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 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 15 15 15 16 16 16 15 15 15 17 17 17 12 12 12 13 13 13 14 14 14 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 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 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 22 22 22 22 22 22 22 22 22 2 13 27 14 19 28 1 13 27 18 20 29 13 14 24 12 15 25 12 16 26 17 21 30 16 31 32 17 23 33 18 22 34 21 38 39 4 15 25 4 15 25 4 15 25 5 16 26 5 16 26 5 16 26 1 2 27 1 2 27 1 2 27 1 19 28 1 19 28 1 19 28 7 31 32 7 31 32 7 31 32 6 21 30 6 21 30 6 21 30 8 23 33 8 23 33 8 23 33 9 22 34 9 22 34 9 22 34 11 41 11 41 11 41 10 38 39 10 38 39 10 38 39 71.0276 -44.0757 -170.5628 60.6638 -179.0521 -60.2191 53.34 177.5813 -60.1811 77.786 -159.4626 -41.8241 44.5987 -78.0665 163.6548 156.1722 -82.0724 37.618 42.6891 160.2298 -79.4279 -64.1435 63.1241 179.4289 -68.0916 55.6271 173.6528 -49.0074 75.1145 -168.5793 -94.3804 27.785 147.988 67.9197 -172.7489 -55.9204 -41.6561 -159.1218 76.3831 79.8013 -37.6643 -162.1595 -156.0029 86.5315 -37.9636 -67.2052 177.3685 53.3034 170.8646 55.4382 -68.6268 46.4787 -68.9477 166.9873 -84.1192 157.1147 36.9415 31.3271 -87.4389 152.3878 156.2081 37.442 -82.7312 176.0131 62.1709 -65.2405 -65.3259 -179.1681 53.4205 58.1434 -55.6988 176.8897 62.5921 -59.504 176.8325 178.388 56.2919 -67.3716 -54.084 -176.1801 60.1564 155.0123 28.3365 -92.965 41.0085 -85.6673 153.0312 -85.4694 147.8548 26.5532 -158.6093 79.8481 -43.4104 -40.4567 -161.9994 74.7422 85.1299 -36.4128 -159.6712 140.2307 20.2925 -107.699 -93.6511 146.4107 18.4192 27.9331 -92.0051 140.0034 163.0521 -15.2238 -72.7195 109.0045 51.0472 -127.2287 13.1351 -99.9194 135.6972 132.0494 18.9949 -105.3885 -100.7851 146.1604 21.777 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 257 270 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 45 45 45 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= 16653 NPrTT= 84804 LenC2= 14630 LenP2D= 45780. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 1.57D-03 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00129 0.00225 0.00314 0.00345 0.00381 0.00421 0.00496 0.00602 0.00744 0.00979 0.01135 0.01219 0.01262 0.01282 0.01358 0.01420 0.01731 0.02245 0.02472 0.02842 0.03084 0.04090 0.04173 0.04417 0.04456 0.04561 0.04704 0.04756 0.04782 0.04855 0.05070 0.05119 0.05221 0.05323 0.05349 0.05391 0.05603 0.05852 0.05904 0.05956 0.06393 0.06579 0.06866 0.07227 0.07432 0.07693 0.07889 0.08145 0.08233 0.08828 0.09370 0.10375 0.11057 0.11410 0.11545 0.13771 0.13797 0.14405 0.15156 0.15740 0.15894 0.15985 0.16005 0.16038 0.16060 0.16231 0.16436 0.16609 0.17169 0.17200 0.17613 0.18507 0.18914 0.19494 0.19560 0.19762 0.19966 0.21213 0.21578 0.22192 0.23886 0.25432 0.26151 0.26510 0.27039 0.27427 0.27527 0.28132 0.28313 0.28576 0.29394 0.31205 0.31569 0.31713 0.31762 0.32002 0.32037 0.32074 0.32267 0.32312 0.32502 0.32588 0.33180 0.33411 0.33468 0.33618 0.35384 0.37403 0.38215 0.39434 0.40241 0.40370 0.40509 0.40874 0.41170 0.41756 0.42120 0.42432 0.43151 0.47533 0.47847 0.48769 0.49071 0.49782 0.50482 0.50747 0.50947 0.61939 0.98279 RFO step: Lambda=-2.31135337D-07. 1 2 3 0.00148385 0.00000325 0.00000000 0.00000286 0.00000007 0.00000007 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 R43 R44 R45 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 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 2.73551 2.82949 2.78254 2.77886 2.77467 1.88289 2.78803 1.86804 2.76374 1.87837 2.77629 1.89422 2.77705 1.87505 2.81463 1.87690 2.78925 1.88980 2.80681 1.87104 2.35623 2.90840 2.91711 2.08527 2.92054 2.08787 2.89978 2.10021 2.08278 2.88650 2.09320 2.94666 2.92654 2.10347 2.92583 2.09006 2.09716 2.07831 2.90148 2.08011 2.92105 2.10348 2.08013 2.08436 2.12336 1.98913 2.00658 1.84863 1.91240 1.86059 1.91117 1.86005 1.92188 1.82468 1.91501 1.93863 1.91309 1.84642 1.93886 1.92048 1.90392 1.82974 1.93434 1.93174 1.95308 1.93737 1.87845 1.91979 1.88125 1.93819 1.91068 1.90137 1.91239 1.94139 2.00070 1.84036 1.82197 1.92981 1.93154 1.88825 1.83592 1.90051 2.00813 1.91320 1.91396 1.96994 1.79664 1.91712 1.99288 1.88825 1.89660 1.92815 1.94411 1.84186 1.98940 1.90361 1.84862 1.92666 1.93935 1.85722 1.91803 1.91402 1.90754 1.92771 1.90809 1.83053 1.93029 1.95813 1.90621 1.87905 1.88118 1.89994 1.94841 1.94518 1.90820 1.88560 1.83255 1.95605 1.93096 1.95266 1.90255 2.16689 2.12502 1.99011 1.16354 -0.89824 -3.02709 1.03824 -3.09041 -1.04003 1.17592 -2.94047 -0.86272 1.20195 -2.92435 -0.90678 0.69644 -1.45272 2.77996 2.85923 -1.31370 0.76910 0.77218 2.85429 -1.33398 -0.45614 1.77354 -2.51138 -1.05293 1.07968 -3.12864 -1.31828 0.80953 2.85170 -2.67763 -0.57341 1.49454 1.47504 -2.74698 -0.68407 -0.87148 -2.96931 1.21489 1.26280 -0.83503 -2.93402 -2.91013 1.27522 -0.82377 -1.06340 -3.12745 1.06479 3.07076 1.00671 -1.08424 0.95079 -1.11327 3.07898 -1.25386 2.90113 0.82455 0.78174 -1.34646 2.86015 2.91478 0.78658 -1.28999 3.11661 1.06999 -1.09635 -1.07867 -3.12529 0.99155 1.00549 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0.00000 -0.00001 0.00008 -0.00003 0.00002 0.00013 0.00001 -0.00023 0.00009 0.00001 0.00001 0.00000 -0.00006 -0.00017 -0.00010 0.00007 0.00014 0.00084 -0.00004 0.00034 0.00010 0.00008 -0.00016 0.00018 0.00006 0.00008 -0.00003 -0.00013 0.00009 -0.00019 0.00002 0.00025 -0.00032 0.00015 0.00003 -0.00002 0.00000 -0.00025 0.00019 0.00005 -0.00007 -0.00017 0.00013 0.00021 0.00002 -0.00014 0.00008 -0.00005 -0.00004 0.00023 -0.00006 -0.00016 -0.00001 0.00027 -0.00007 -0.00022 0.00025 -0.00024 0.00040 -0.00076 0.00059 -0.00014 -0.00013 0.00009 -0.00012 -0.00010 0.00012 0.00007 0.00006 -0.00003 -0.00046 0.00006 0.00017 -0.00020 0.00015 0.00030 0.00018 -0.00021 0.00013 0.00019 -0.00025 -0.00003 -0.00021 0.00003 0.00019 0.00016 -0.00017 0.00001 0.00018 0.00002 -0.00021 0.00012 0.00001 0.00020 0.00043 0.00072 0.00048 -0.00048 -0.00059 -0.00062 0.00102 0.00093 0.00076 0.00048 0.00036 0.00039 -0.00158 -0.00133 -0.00126 0.00004 -0.00026 -0.00022 0.00763 0.00718 0.00725 -0.00035 -0.00041 -0.00043 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2.90849 2.91711 2.08531 2.92037 2.08791 2.89985 2.10020 2.08274 2.88648 2.09325 2.94678 2.92636 2.10347 2.92582 2.09014 2.09714 2.07834 2.90161 2.08012 2.92081 2.10357 2.08015 2.08437 2.12336 1.98907 2.00641 1.84853 1.91247 1.86073 1.91201 1.86001 1.92222 1.82478 1.91509 1.93846 1.91326 1.84649 1.93894 1.92045 1.90378 1.82983 1.93416 1.93175 1.95332 1.93705 1.87860 1.91983 1.88124 1.93818 1.91043 1.90156 1.91244 1.94132 2.00053 1.84049 1.82219 1.92983 1.93140 1.88832 1.83587 1.90047 2.00836 1.91314 1.91379 1.96994 1.79692 1.91704 1.99266 1.88849 1.89636 1.92856 1.94335 1.84245 1.98926 1.90347 1.84871 1.92653 1.93925 1.85734 1.91811 1.91408 1.90751 1.92725 1.90815 1.83070 1.93010 1.95828 1.90651 1.87922 1.88097 1.90008 1.94860 1.94493 1.90817 1.88539 1.83258 1.95623 1.93112 1.95250 1.90256 2.16707 2.12504 1.98990 1.16366 -0.89823 -3.02689 1.03867 -3.08969 -1.03954 1.17544 -2.94107 -0.86335 1.20296 -2.92342 -0.90603 0.69692 -1.45236 2.78035 2.85765 -1.31503 0.76784 0.77221 2.85403 -1.33421 -0.44851 1.78072 -2.50413 -1.05328 1.07927 -3.12907 -1.32011 0.80720 2.84983 -2.67834 -0.57391 1.49396 1.47562 -2.74631 -0.68326 -0.87147 -2.96926 1.21481 1.26298 -0.83482 -2.93393 -2.91008 1.27531 -0.82381 -1.06378 -3.12768 1.06455 3.07041 1.00651 -1.08445 0.95050 -1.11339 3.07884 -1.25430 2.90072 0.82407 0.78145 -1.34672 2.85981 2.91434 0.78617 -1.29048 3.11648 1.06973 -1.09652 -1.07892 -3.12567 0.99126 1.00535 -1.04140 3.07553 1.03039 -1.11456 3.07132 3.10658 0.96164 -1.13567 -1.01069 3.12755 1.03023 2.96487 0.76108 -1.30052 0.92057 -1.28322 2.93836 -1.19314 2.88626 0.82465 2.99039 0.87608 -1.25731 -1.15115 3.01772 0.88434 0.95819 -1.15612 2.99368 2.62248 0.56117 -1.57818 -1.46469 2.75718 0.61784 0.62804 -1.43327 2.71057 1.93991 -1.15022 -2.21768 0.97538 -0.05424 3.13881 0.80101 -1.19602 2.96214 2.86128 0.86425 -1.26077 -1.26166 3.02450 0.89947 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000103 0.000021 0.009172 0.001483 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.238641e-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 R43 R44 R45 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 12 13 13 14 14 15 16 16 17 17 17 18 18 19 19 20 20 21 21 22 22 23 15 16 15 17 12 35 13 36 14 37 18 40 19 42 20 43 21 44 22 45 23 13 14 24 15 25 16 26 27 19 28 18 20 29 21 30 31 32 23 33 22 34 38 39 41 1.4476 1.4973 1.4725 1.4705 1.4683 0.9964 1.4754 0.9885 1.4625 0.994 1.4691 1.0024 1.4695 0.9922 1.4894 0.9932 1.476 1.0 1.4853 0.9901 1.2469 1.5391 1.5437 1.1035 1.5455 1.1049 1.5345 1.1114 1.1022 1.5275 1.1077 1.5593 1.5487 1.1131 1.5483 1.106 1.1098 1.0998 1.5354 1.1007 1.5458 1.1131 1.1008 1.103 1.1236 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-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 = -0.0001|-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 15 15 12 13 14 18 19 20 21 22 3 3 3 13 13 14 4 4 4 12 12 15 5 5 5 12 12 16 1 1 1 2 2 13 1 1 1 14 14 19 2 2 2 18 18 20 6 6 6 17 17 21 7 7 7 16 16 31 8 8 8 17 17 23 9 9 9 18 18 22 10 10 10 21 21 38 11 11 20 1 2 3 4 5 6 7 8 9 10 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 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121.7548 114.0249 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-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 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 16 16 16 15 15 15 17 17 17 15 15 15 35 35 35 36 36 36 37 37 37 40 40 40 42 42 42 43 43 43 44 44 44 45 45 45 3 3 3 14 14 14 24 24 24 3 3 3 13 13 13 24 24 24 4 4 4 12 12 12 25 25 25 5 5 5 12 12 12 26 26 26 1 1 1 14 14 14 28 28 28 2 2 2 20 20 20 29 29 29 2 2 2 18 18 18 29 29 29 6 6 6 17 17 17 30 30 30 8 8 17 17 33 33 9 9 9 18 18 18 34 34 1 1 1 1 1 1 2 2 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 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 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 21 21 15 15 15 16 16 16 15 15 15 17 17 17 12 12 12 13 13 13 14 14 14 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 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 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 22 22 22 22 22 22 22 22 2 13 27 14 19 28 1 13 27 18 20 29 13 14 24 12 15 25 12 16 26 17 21 30 16 31 32 17 23 33 18 22 34 21 38 39 4 15 25 4 15 25 4 15 25 5 16 26 5 16 26 5 16 26 1 2 27 1 2 27 1 2 27 1 19 28 1 19 28 1 19 28 7 31 32 7 31 32 7 31 32 6 21 30 6 21 30 6 21 30 8 23 33 8 23 33 8 23 33 9 22 34 9 22 34 9 22 34 11 41 11 41 11 41 10 38 39 10 38 39 10 38 66.6659 -51.4654 -173.4394 59.4867 -177.0673 -59.5891 67.3755 -168.4768 -49.4304 68.8665 -167.5531 -51.9549 39.9032 -83.2347 159.28 163.8219 -75.2695 44.0662 44.2425 163.5389 -76.4317 -26.1348 101.6166 -143.8913 -60.3283 61.8612 -179.2582 -75.5321 46.3826 163.3901 -153.4169 -32.8539 85.631 84.5138 -157.3904 -39.1941 -49.9319 -170.1291 69.6079 72.3533 -47.8439 -168.1068 -166.7383 73.0645 -47.1985 -60.9285 -179.1899 61.008 175.9414 57.68 -62.1221 54.476 -63.7854 176.4125 -71.8408 166.2223 47.2435 44.7905 -77.1464 163.8747 167.0045 45.0676 -73.9112 178.5686 61.3059 -62.8164 -61.8034 -179.0662 56.8115 57.6104 -59.6524 176.2253 59.1088 -63.7966 176.039 178.055 55.1497 -65.0148 -57.8456 179.249 59.0846 170.0183 43.7047 -74.4204 52.9 -73.4136 168.4613 -68.2223 165.4641 47.339 171.4335 50.2717 -71.9422 -65.8623 172.9759 50.7619 54.9943 -66.1675 171.6185 150.2151 32.1082 -90.472 -83.9513 157.9418 35.3616 35.9638 -82.1431 155.2767 111.0697 -66.0039 -127.1047 55.8218 -3.1642 179.7623 45.8761 -68.5447 169.701 163.9098 49.489 -72.2653 -72.3052 173.274 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 320.12179999999984 AuxInfo=1/0/N:22,23,19,21,20,16,18,14,12,13,17,15,10,11,7,9,8,6,5,3,4,1,2/CRV:2.3,14.1/rA:45OOOOOOOOOOO1CCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s3;s4s12;s5s12;s1s2s13;s1s14;s2;s6s17;s7s16;s8s17;s9s18;s10s21;s11s20;s12;s13;s14;s15;s16;s17;s18;s19;s19;s20;s21;s3;s4;s5;s22;s22;s6;s23;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.322222 0.000000 4.167768 4.452845 0.000000 3.159849 3.560804 2.580298 0.000000 3.633065 4.746821 2.924690 4.353252 0.000000 4.885536 3.650256 8.069884 6.642845 8.042016 0.000000 2.758102 4.333134 6.160733 5.801464 4.206706 5.742474 0.000000 5.119415 3.589766 7.787516 7.139739 7.362077 2.447167 5.445664 0.000000 4.083670 3.028776 6.078266 3.995573 7.168414 3.561448 6.388275 5.088665 0.000000 6.460946 5.059343 8.304399 6.304363 9.540792 3.977655 8.496789 5.814019 2.477297 0.000000 3.936773 3.072735 5.353592 5.821985 4.352621 5.200478 4.137458 3.522033 6.035457 7.737559 0.000000 2.911460 3.159982 1.421406 2.356243 2.448868 6.781461 4.928664 6.447754 5.193427 7.486775 4.101851 0.000000 2.520407 2.329932 2.433393 1.436431 3.807925 5.766996 5.112251 5.903768 3.701242 6.011960 4.442130 1.545473 0.000000 2.411485 3.671848 2.423446 3.063062 1.430352 7.003961 3.807979 6.681796 5.821812 8.237992 4.187357 1.548061 2.555004 0.000000 1.409562 1.444503 3.796940 2.412408 4.219501 4.481901 4.062709 4.863521 2.979061 5.382789 4.015405 2.596657 1.547609 2.893859 0.000000 1.458955 2.965740 3.762936 3.737475 2.364736 5.841067 2.418871 5.486767 5.353961 7.699481 3.330877 2.511989 2.936589 1.539762 2.438022 0.000000 2.792747 1.441323 5.805585 4.801575 5.615715 2.453664 4.020280 2.471455 3.296635 4.961974 3.145502 4.448297 3.695427 4.634156 2.446003 3.516870 0.000000 3.688089 2.443200 6.748389 5.223705 6.926051 1.421257 5.095928 2.920384 2.405710 3.633622 4.656745 5.500038 4.396157 5.785715 3.116067 4.763529 1.556237 0.000000 2.353279 4.248743 4.987980 4.925696 2.911752 6.484434 1.432310 6.178432 6.406801 8.719783 4.200919 3.907148 4.364466 2.568885 3.683327 1.531999 4.417449 5.578159 0.000000 3.982067 2.317613 6.365960 5.868746 6.033983 2.894467 4.695930 1.428750 4.460272 5.704661 2.412009 5.030486 4.568736 5.334281 3.654251 4.254367 1.544102 2.624674 5.157056 0.000000 4.366161 2.723701 6.560632 4.886644 7.379704 2.465752 6.316187 3.843189 1.433714 2.410458 5.357603 5.513252 4.188670 6.160884 3.330374 5.472505 2.592752 1.552452 6.538166 3.420798 0.000000 5.859888 4.224223 8.004679 6.261454 8.917897 2.721678 7.643543 4.413278 2.425624 1.431285 6.605428 7.016449 5.665001 7.704486 4.863515 6.989607 3.881989 2.575626 7.992471 4.429041 1.544064 0.000000 4.090603 3.031325 6.232349 6.269894 5.303987 4.244240 4.123034 2.399793 5.719175 7.198672 1.204188 4.896911 4.911370 4.946603 4.152772 3.831911 2.562835 3.958564 4.552474 1.542882 4.852662 5.957689 0.000000 3.458906 3.146797 2.005869 3.315734 2.637084 6.752811 5.154077 6.043047 5.565352 7.697305 3.396478 1.118710 2.211495 2.209478 3.095092 2.845762 4.387196 5.589245 4.268265 4.617277 5.616807 7.077641 4.328284 0.000000 3.415339 2.392732 2.846824 2.096093 4.605218 5.693218 5.953860 5.762174 3.510194 5.550690 4.555417 2.200858 1.115122 3.505827 2.193416 3.831230 3.809831 4.380099 5.320471 4.464246 3.851239 5.217999 4.984847 2.438539 0.000000 2.681246 4.326444 2.659105 2.860551 2.071962 7.502261 4.143709 7.478068 5.993620 8.462346 5.235855 2.209125 2.894029 1.113175 3.237877 2.214425 5.264423 6.228068 2.830703 6.170467 6.559863 8.083659 5.904804 3.130560 3.951330 0.000000 1.992105 2.119839 4.566228 2.579634 5.175907 4.232652 4.559235 5.175065 2.210588 4.671663 4.969731 3.538166 2.247566 3.788107 1.114934 3.325596 2.748991 2.833887 4.330975 4.167375 2.919174 4.348755 4.920124 4.141004 2.746550 3.878741 0.000000 2.100143 2.652558 4.069734 4.314563 2.690629 5.498673 2.665201 4.723751 5.462482 7.648476 2.220827 2.728404 3.202387 2.213079 2.709765 1.116583 3.103047 4.554184 2.203405 3.463311 5.299761 6.778028 2.821365 2.608593 3.838839 3.148531 3.714868 0.000000 2.335933 2.094062 5.958481 4.992058 5.287006 2.928649 2.990806 2.967270 3.944171 5.750864 3.231831 4.559373 3.997413 4.362713 2.591360 3.013828 1.116129 2.196069 3.585273 2.207937 3.481482 4.741183 2.671591 4.611579 4.390173 4.920950 2.901703 2.739832 0.000000 3.496513 2.979197 6.941770 5.156376 7.019260 1.988285 4.848866 3.805817 2.429936 3.834951 5.312376 5.721288 4.574246 5.803693 3.157417 4.756934 2.197643 1.120569 5.367956 3.523576 2.187766 3.089266 4.663637 6.004046 4.767970 6.065720 2.590621 4.786432 2.348071 0.000000 2.621286 4.830812 5.159627 4.845373 3.304328 6.995337 2.082265 7.007831 6.572065 8.937437 5.238091 4.254081 4.606265 2.833018 3.971839 2.203550 5.059315 6.020777 1.103729 6.003059 6.916768 8.357514 5.559092 4.845561 5.659656 2.643488 4.419090 3.134241 4.216158 5.629402 0.000000 3.343237 4.999209 5.247006 5.668107 2.662676 7.320161 2.016806 6.705237 7.390901 9.691438 4.296544 4.288040 5.051914 2.894212 4.573551 2.185083 5.195293 6.480802 1.110109 5.688301 7.443007 8.904802 4.808565 4.484176 5.963631 3.262779 5.332001 2.555398 4.400098 6.366061 1.815903 0.000000 4.521298 2.437248 6.203900 5.819468 6.300920 3.368378 5.620810 2.009332 4.401716 5.456222 2.718243 4.990951 4.483203 5.602854 3.881492 4.776785 2.205362 3.021909 5.888019 1.119097 3.297542 4.217632 2.192619 4.459485 4.113094 6.474018 4.414616 3.965428 3.117174 4.058406 6.719240 6.390089 0.000000 4.383995 2.343875 5.943100 4.601579 6.945060 3.137950 6.447362 3.797390 2.005030 3.050174 4.829433 4.951845 3.722561 5.810784 3.192312 5.278165 2.626613 2.216611 6.518015 3.131835 1.114634 2.228783 4.487841 4.904781 3.158451 6.328696 3.102271 4.979143 3.669193 3.044653 6.992969 7.325521 2.692409 0.000000 4.264523 4.773223 0.994672 2.085152 3.477935 8.269363 6.430022 8.267650 5.941958 8.189642 6.093701 1.997769 2.516307 2.762940 3.871240 4.106666 6.118210 6.891015 5.236955 6.872461 6.630824 8.045854 6.877031 2.850055 3.029256 2.602774 4.434568 4.613889 6.241482 6.955464 5.210192 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.13228 0.85942 0.93509 0.90463 1.09157 1.19555 1.16900 0.25478 0.36755 0.36710 1.13232 0.85937 0.93675 0.92148 1.20832 1.07808 1.15843 0.36185 0.25783 0.36650 1.13226 0.85954 0.93928 0.90107 1.25525 1.02225 1.19129 0.47704 0.24376 0.41701 1.13225 0.85959 0.93420 0.91617 1.13965 1.05705 1.27469 0.39371 0.29784 0.47382 1.13228 0.85952 0.93937 0.91497 1.13158 1.17071 1.16139 0.36606 0.41842 0.35968 1.13225 0.85954 0.93599 0.90875 1.15902 1.16725 1.14740 0.38684 0.40288 0.35750 1.13230 0.85953 0.94317 0.89553 1.10069 1.12934 1.22866 0.31465 0.40557 0.42728 1.13226 0.85954 0.93763 0.90873 1.15701 1.16907 1.14426 0.41709 0.38333 0.35219 1.13226 0.85957 0.93643 0.90571 1.20074 1.13351 1.13337 0.44829 0.38699 0.34171 1.13230 0.85953 0.94376 0.89667 1.32527 0.97607 1.15729 0.53982 0.20984 0.40229 1.13249 0.85915 0.98065 0.83628 1.12830 1.29986 0.96372 0.25664 0.38193 0.29796 1.17440 0.81397 0.74213 0.55666 0.84040 0.81104 0.91508 0.07672 0.08007 0.21693 1.17441 0.81398 0.74317 0.59248 0.92991 0.76246 0.86970 0.16274 0.08347 0.04269 1.17440 0.81401 0.74280 0.55245 0.79630 0.89276 0.87747 0.08773 0.13068 0.06634 1.17453 0.81382 0.76605 0.52558 0.80383 0.81526 0.88172 0.03351 0.03784 0.16944 1.17442 0.81381 0.74720 0.56363 0.78705 0.89146 0.88151 0.05268 0.02975 0.07724 1.17440 0.81389 0.74017 0.58717 0.88825 0.79041 0.88475 0.09931 0.04377 0.04951 1.17445 0.81393 0.74447 0.56935 0.80176 0.80987 0.94169 0.04331 0.04760 0.22183 1.17436 0.81415 0.74501 0.61949 0.86639 0.83922 0.89998 0.11536 0.15737 0.17892 1.17442 0.81391 0.74797 0.57767 0.80888 0.83538 0.92312 0.08777 0.09360 0.14565 1.17441 0.81407 0.74529 0.54112 0.87645 0.77966 0.90706 0.03419 0.06532 0.16732 1.17435 0.81420 0.74139 0.62646 0.89445 0.75096 0.96577 0.11149 0.08445 0.25601 1.17465 0.81382 0.80834 0.46179 0.83467 0.95250 0.70220 0.07936 0.13494 0.12408 0.50698 0.20599 0.51053 0.25662 0.51229 0.24892 0.50660 0.21660 0.50684 0.19578 0.50941 0.23739 0.51043 0.23909 0.51622 0.28392 0.50936 0.23752 0.50486 0.21772 0.51296 0.23178 0.47118 0.16409 0.48547 0.14453 0.48113 0.15727 0.50700 0.22007 0.51867 0.26971 0.46812 0.16017 0.51427 0.29497 0.49058 0.16611 0.47699 0.16023 0.46783 0.16711 0.48821 0.15831 -4.3967 2.8477 0.4276 5.2558 -146.7970 -129.5033 -142.6001 4.6081 10.6758 -0.3028 -7.1635 10.1301 -2.9666 4.6081 10.6758 -0.3028 16.6505 27.6826 0.0023 -35.7608 28.6928 -48.0261 -6.5838 -1.0086 -3.9438 23.4925 -6000.4120 -2383.8809 -1076.6224 85.1687 528.5725 -49.5546 33.5291 340.9432 38.7253 -1461.3182 -1219.8834 -716.6060 -52.1793 106.4973 -42.2621 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.12179999999984 AuxInfo=1/0/N:22,23,19,21,20,16,18,14,12,13,17,15,10,11,7,9,8,6,5,3,4,1,2/CRV:2.3,14.1/rA:45OOOOOOOOOOO1CCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s3;s4s12;s5s12;s1s2s13;s1s14;s2;s6s17;s7s16;s8s17;s9s18;s10s21;s11s20;s12;s13;s14;s15;s16;s17;s18;s19;s19;s20;s21;s3;s4;s5;s22;s22;s6;s23;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.409879 0.000000 4.256489 4.396454 0.000000 3.106317 3.700053 2.715275 0.000000 3.730866 4.708371 2.896362 4.305681 0.000000 5.013722 3.794428 8.110510 6.695675 8.239593 0.000000 2.802712 4.441894 6.252642 5.745585 4.325448 6.084257 0.000000 5.207752 3.702584 7.882162 7.355073 7.458152 2.731058 5.531608 0.000000 4.332777 2.984938 5.758976 4.029399 7.093453 3.687740 6.801560 5.216641 0.000000 6.908431 5.261182 8.175968 6.601026 9.662249 4.240289 9.128900 6.096167 2.690763 0.000000 5.071510 3.396789 5.877753 6.558909 5.477823 5.438288 5.652217 3.395077 5.850047 7.315441 0.000000 2.918554 3.057003 1.468291 2.389195 2.462896 6.796653 4.970161 6.516999 4.888457 7.415080 4.797922 0.000000 2.519692 2.384923 2.479876 1.475362 3.825608 5.794379 5.162581 6.086859 3.464625 6.065841 5.094853 1.539061 0.000000 2.455801 3.635208 2.461768 2.995844 1.462507 7.130108 3.858732 6.758694 5.781194 8.412901 5.275135 1.543669 2.541904 0.000000 1.447571 1.472457 3.846130 2.487332 4.265374 4.495599 4.131233 4.927961 3.031414 5.659503 4.699390 2.555747 1.545484 2.914210 0.000000 1.497300 2.995265 3.807906 3.676668 2.421736 6.050053 2.461064 5.591396 5.477912 8.041004 4.672329 2.513363 2.956436 1.534499 2.469491 0.000000 3.010790 1.470507 5.845186 4.911595 5.807287 2.488473 4.394083 2.495709 3.240668 5.055849 3.563784 4.463066 3.750447 4.783286 2.481635 3.766192 0.000000 3.868537 2.525085 6.706466 5.252764 7.069482 1.469148 5.495281 3.111231 2.441810 3.822328 4.885009 5.436913 4.351696 5.881622 3.121312 4.971961 1.559303 0.000000 2.402835 4.305734 5.042023 4.829634 2.985146 6.769043 1.469549 6.262488 6.703128 9.232285 5.679668 3.915162 4.376354 2.583268 3.741047 1.527471 4.735470 5.895229 0.000000 4.232322 2.362340 6.449835 6.061203 6.290462 2.979202 5.120568 1.489436 4.243138 5.554036 2.462051 5.126916 4.720230 5.545570 3.733978 4.569629 1.548656 2.609266 5.522215 0.000000 4.708769 2.946877 6.604842 5.187029 7.565658 2.492934 6.759057 4.023832 1.476006 2.453000 5.229118 5.553990 4.327877 6.357608 3.560413 5.771011 2.606009 1.548281 6.922890 3.290243 0.000000 6.083864 4.478970 8.037980 6.440404 9.094304 2.765825 8.024634 4.816405 2.441641 1.485298 6.519456 7.052075 5.752662 7.854392 4.999391 7.239409 3.932213 2.559556 8.308951 4.459803 1.545750 0.000000 4.235804 2.708103 5.950607 6.161522 5.369663 4.444913 4.709625 2.467689 5.283866 6.872181 1.246862 4.668742 4.745001 4.947925 4.000727 4.043230 2.535511 3.948036 4.949473 1.535397 4.595461 5.894707 0.000000 3.357752 2.853507 2.062870 3.354611 2.663259 6.636979 5.110638 5.976929 5.039512 7.393167 3.840953 1.103479 2.179463 2.171309 2.912568 2.772181 4.225202 5.362513 4.206978 4.561283 5.458114 6.985084 3.909024 0.000000 3.421633 2.462972 2.832449 2.132772 4.634933 5.692308 6.047166 6.028286 2.963419 5.357228 4.969905 2.192794 1.104855 3.499740 2.154851 3.886793 3.819116 4.246948 5.363362 4.608382 3.853305 5.229391 4.771226 2.456829 0.000000 2.675983 4.286206 2.712074 2.663402 2.131134 7.578776 4.173356 7.532843 6.002484 8.685717 6.323114 2.175272 2.792494 1.111384 3.230709 2.175422 5.392964 6.298618 2.840525 6.354469 6.760694 8.187216 5.915268 3.084145 3.841352 0.000000 2.039602 2.126798 4.631624 2.661114 5.256331 4.113438 4.658090 5.164875 2.420963 5.034277 5.515184 3.496426 2.192203 3.843568 1.102157 3.377562 2.684234 2.737137 4.440493 4.130426 3.126463 4.385563 4.728315 3.943877 2.592123 3.928970 0.000000 2.131391 2.657178 4.079536 4.315696 2.690327 5.743402 2.697146 4.842152 5.500336 7.906871 3.622243 2.721335 3.264751 2.173246 2.723543 1.107674 3.345723 4.760406 2.167643 3.808002 5.556795 7.052854 3.044353 2.518389 3.967281 3.091623 3.727497 0.000000 2.650237 2.124289 6.160797 5.166754 5.647399 2.791452 3.457236 2.693210 4.050784 5.943599 4.001200 4.711017 4.139236 4.664731 2.693653 3.389937 1.113107 2.180365 4.042251 2.177348 3.528068 4.729592 2.816270 4.574152 4.471866 5.214506 2.905197 3.062780 0.000000 3.541770 2.894545 6.702317 4.876628 7.054605 2.061994 5.282240 4.009835 2.444420 4.094534 5.714052 5.459357 4.251207 5.757333 2.943653 4.860996 2.186676 1.106013 5.661320 3.537051 2.135358 2.939703 4.719703 5.602278 4.321137 5.987066 2.246927 4.894000 2.420127 0.000000 2.669006 4.912574 5.182713 4.675365 3.329667 7.295202 2.136880 7.125502 6.959380 9.549445 6.680074 4.224394 4.569612 2.809201 4.043192 2.172204 5.397031 6.369156 1.109771 6.370848 7.356509 8.689922 5.936945 4.759008 5.638822 2.612806 4.574793 3.089061 4.706882 5.956630 0.000000 3.374922 4.997430 5.253976 5.550360 2.704192 7.604010 2.069385 6.763082 7.586141 10.103129 5.777265 4.271605 5.041829 2.877224 4.595370 2.161803 5.478506 6.764824 1.099796 6.037808 7.761589 9.189433 5.208941 4.422208 5.991823 3.262083 5.403974 2.490933 4.823154 6.635157 1.802138 0.000000 4.945261 2.729164 6.594687 6.277554 6.843626 3.210538 6.146212 2.066922 4.023392 4.962360 2.598364 5.406208 4.916207 6.089788 4.164328 5.320029 2.213087 2.829271 6.422955 1.100746 2.972588 4.038149 2.163721 4.775345 4.552357 6.903075 4.492510 4.568199 3.108562 3.879863 7.239722 6.929602 0.000000 5.045928 2.884503 6.423553 5.454141 7.447997 3.028832 7.032259 3.795905 2.116542 2.798668 4.522856 5.425569 4.393010 6.375641 3.835556 5.872491 2.720198 2.212851 7.127986 2.909261 1.113114 2.183465 4.107490 5.129970 3.755849 6.923743 3.697728 5.484673 3.796949 3.050910 7.679022 7.852439 2.273054 0.000000 4.335387 4.721455 0.996382 2.149442 3.466405 8.270720 6.519960 8.352914 5.656324 8.097918 6.650254 1.987752 2.477163 2.794726 3.907275 4.138683 6.144769 6.827569 5.296719 6.937090 6.680108 8.039109 6.606146 2.849223 2.891223 2.654110 4.502270 4.612107 6.439273 6.680566 5.244051 5.633599 7.084748 6.635066 0.000000 3.617723 3.965790 3.542249 0.988525 5.281535 6.516838 6.351765 7.512988 3.531554 5.972263 7.028759 3.253495 2.032487 3.942036 2.796590 4.449503 5.044176 5.086664 5.580849 6.266396 4.847312 5.941211 6.588015 4.112011 2.319027 3.598887 2.592228 5.047973 5.385915 4.631405 5.396966 6.384414 6.390992 5.227992 2.920888 0.000000 4.422994 5.177233 2.390042 4.334007 0.993993 8.855205 5.303145 8.112262 7.357955 9.891731 5.886514 2.490937 3.967339 1.989411 4.727479 3.258750 6.408772 7.613773 3.945902 6.855547 7.935581 9.460358 5.938986 2.713124 4.656276 2.474622 5.700351 3.494454 6.380540 7.619940 4.184948 3.679012 7.284886 7.755830 3.014323 5.312062 0.000000 6.127193 4.909558 8.457425 6.571510 9.410395 2.792080 7.996670 5.269162 2.768248 2.064932 7.249940 7.441390 6.064276 8.098316 5.185685 7.416658 4.269046 2.734791 8.354496 5.037923 2.190964 1.100759 6.489698 7.504667 5.689103 8.313168 4.394526 7.357599 4.864868 2.729843 8.630846 9.306738 4.813879 3.100565 8.364014 6.006453 9.828505 0.000000 6.712874 4.961135 8.767619 7.355836 9.662126 2.644096 8.393363 4.465718 3.413257 2.157317 6.475555 7.723443 6.534303 8.500758 5.704210 7.778556 4.197086 2.934365 8.804868 4.388854 2.208318 1.102997 5.878719 7.527599 6.002700 8.929577 5.202484 7.462589 4.978420 3.539345 9.282580 9.634983 3.887199 2.493956 8.861153 6.928836 10.065209 1.794203 0.000000 5.247741 3.864063 8.258252 7.141842 8.195710 1.002378 6.017787 1.822125 4.320457 4.856819 4.840500 6.909314 6.088222 7.219409 4.806760 6.077149 2.463179 2.036271 6.770809 2.431592 3.021457 3.424827 3.865474 6.602757 5.980182 7.791594 4.639772 5.603389 2.744940 2.839884 7.426505 7.499461 2.716981 3.227754 8.532915 7.073160 8.833915 3.656051 3.081180 0.000000 3.894165 3.048643 6.066572 6.250398 4.963412 4.770707 3.768596 2.834535 5.834246 7.623916 2.071688 4.719345 4.933195 4.636192 4.057548 3.522510 2.814795 4.321408 4.143427 2.241605 5.238815 6.553439 1.123634 4.077621 5.200265 5.578807 4.826618 2.516179 2.641958 4.908344 5.186520 4.335306 3.132728 4.936636 6.705256 6.765416 5.673016 7.005518 6.584707 4.218249 0.000000 2.381083 4.092289 6.323839 5.398931 4.799880 5.384017 0.992232 5.242746 6.139465 8.421028 5.805443 4.992831 4.884045 4.040887 3.673978 2.612723 3.908259 4.803815 1.993972 4.860361 6.112685 7.298776 4.752529 5.222777 5.741310 4.243532 4.000320 2.961660 2.922298 4.464872 2.383336 2.877678 5.867821 6.513957 6.486012 5.878231 5.730948 7.181315 7.706786 5.441965 3.942076 0.000000 5.098668 4.011698 8.055913 7.571055 7.272453 3.235409 4.926290 0.993215 5.838314 6.930600 3.608178 6.642883 6.340264 6.659266 5.099695 5.363274 2.815317 3.623283 5.810889 2.054855 4.757342 5.601638 2.564432 6.134284 6.443772 7.426855 5.398459 4.617054 2.614287 4.345869 6.703508 6.254541 2.893235 4.635471 8.541003 7.811381 8.010817 5.932969 5.309104 2.393039 2.521205 4.714224 0.000000 5.283472 3.921649 6.310732 4.576955 7.911544 4.295660 7.793365 5.960184 1.000040 2.039609 6.591980 5.607928 4.174376 6.607518 3.961036 6.418046 4.172558 3.239467 7.664430 5.041661 1.979932 2.355109 6.120749 5.767296 3.525858 6.780427 3.324456 6.449726 5.015947 3.248467 7.880385 8.544143 4.665370 2.499336 6.142682 3.935119 8.096935 2.710428 3.384010 4.961778 6.747686 7.118870 6.655210 0.000000 7.394492 5.510542 8.344590 7.053459 9.898934 4.650481 9.585511 6.146713 3.237921 0.990109 7.149424 7.634730 6.393167 8.733176 6.093360 8.405912 5.350943 4.284553 9.664267 5.593041 2.836892 2.044252 6.854493 7.489846 5.573752 9.098175 5.612629 8.164032 6.327551 4.752215 10.061019 10.469863 4.837390 2.792825 8.350577 6.487584 10.082365 2.873467 2.329633 5.099046 7.712280 8.943908 7.051563 2.618028 0.000000 0.3187398 0.1700669 0.1401402 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= 266 266 266 266 266 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 16653 NPrTT= 84804 LenC2= 14502 LenP2D= 45064. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 1.75D-03 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 265 265 265 265 265 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1295.84713114708 -1295.99345421062 -0.146323063540 -1296.21301106106 -0.219556850435 -1295.71830533443 0.494705726631 -1296.22505314416 -0.506747809733 -1296.27755488825 -0.052501744085 -1296.27758768927 -0.000032801029 -1296.27761738100 -0.000029691722 -1296.27762083101 -0.000003450014 -1296.27755261674 0.000068214269 -1296.27755315634 -0.000000539599 -1296.27755315995 -0.000000003610 -1296.27755332228 -0.000000162325 -1296.27755333047 -0.000000008192 -1296.27755333113 -0.000000000662 -1296.27755333123 -0.000000000098 -1296.27755333125 -0.000000000022 -1296.27755333 17 1.291873013050e+03 -7.724166287430e+03 2.796715193698e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367106. IVT= 247156 IEndB= 247156 NGot= 939524096 MDV= 229555291 LenX= 229555291 LenY= 229479774 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.72980606e+00 1.12038404e+00 1.68218783e-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 43 44 45 8 8 8 8 8 8 8 8 8 8 8 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 0.005412481 0.002867331 0.024775866 -0.001568667 0.002057775 -0.018006450 0.018550349 0.021967592 -0.017402391 0.010143946 0.022766192 0.010897155 0.017586753 -0.010108731 -0.012156508 -0.030084645 -0.020613156 0.013176639 -0.011540861 -0.023242519 0.009351422 -0.019474538 -0.029080592 -0.003638991 0.017319555 0.026908392 0.012897244 -0.017799570 0.024354768 0.009167925 0.058454730 0.021357954 -0.034825779 -0.007143990 -0.013868638 0.002443958 -0.008368104 -0.004764369 0.000032732 -0.010974847 -0.007698217 -0.003071694 -0.007798824 0.004572425 -0.001551729 0.013291006 0.002909970 0.001039767 0.006430891 0.004203478 0.000732178 0.003104510 0.001736783 0.004870011 0.011217012 -0.004236675 -0.015445838 -0.001794078 0.000298051 -0.007519017 0.008357947 -0.009032233 -0.007899272 -0.009476045 -0.014387380 0.006629332 -0.048380710 -0.002011680 0.022390883 0.000141558 -0.001226656 0.012836013 0.002683315 -0.005909355 0.003542796 -0.008906551 0.001301100 0.002144278 0.002287781 0.002765133 -0.010200324 0.009782821 0.004421501 0.002979076 -0.004459987 -0.001560662 -0.002575263 0.000218454 0.003575914 -0.010849935 0.002948282 0.007289045 -0.002219689 -0.002411874 0.007990970 0.001024841 0.008883491 -0.000414673 0.007855945 -0.004890924 -0.005382562 0.004838060 -0.004766805 -0.003232594 0.001654649 -0.002590740 0.002234097 0.002399904 0.000461271 0.002843568 -0.001037650 0.005530552 -0.000201844 -0.008406713 0.000087688 -0.004955176 -0.003658439 0.006640255 0.000179854 0.005461705 -0.001468192 -0.012447715 0.004567361 -0.004306517 0.003644156 0.002601351 -0.000373489 0.000127376 -0.001385432 -0.001001698 -0.002418233 -0.006291674 0.000047005 0.004420233 -0.002168303 0.058454730 0.012338243 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1296.32651324565 -1296.32655290873 -0.000039663075 -1296.32655130099 0.000001607738 -1296.32655400693 -0.000002705939 -1296.32655401145 -0.000000004520 -1296.32655403081 -0.000000019360 -1296.32655403276 -0.000000001956 -1296.32655403278 -0.000000000015 -1296.32655403275 0.000000000032 -1296.32655403 9 1.290657859742e+03 -7.614281233758e+03 2.742039429154e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367106. IVT= 247156 IEndB= 247156 NGot= 939524096 MDV= 229555291 LenX= 229555291 LenY= 229479774 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 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 O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.823779 -18.801543 -18.797912 -18.794684 -18.792702 -18.792464 -18.771640 -18.769772 -18.767867 -18.761852 -18.760305 -10.017745 -10.016542 -9.996865 -9.990373 -9.975934 -9.975674 -9.969583 -9.963434 -9.962759 -9.962128 -9.957658 -9.944522 -1.001965 -0.993829 -0.981990 -0.965099 -0.963549 -0.947190 -0.941680 -0.937605 -0.929218 -0.923325 -0.921859 -0.752257 -0.726974 -0.710717 -0.703421 -0.657519 -0.636397 -0.604650 -0.589750 -0.578377 -0.569140 -0.555035 -0.534306 -0.500725 -0.493465 -0.492528 -0.481603 -0.475820 -0.472455 -0.465521 -0.459755 -0.448243 -0.446027 -0.427546 -0.426322 -0.418664 -0.414362 -0.401922 -0.398468 -0.397700 -0.389281 -0.386017 -0.371824 -0.366480 -0.365413 -0.362762 -0.350276 -0.344792 -0.330968 -0.324648 -0.311413 -0.307199 -0.305951 -0.301461 -0.293900 -0.285709 -0.280258 -0.273311 -0.264709 -0.256729 -0.251517 -0.245365 -0.241752 -0.236988 -0.230110 -0.228100 -0.222705 -0.215975 -0.113625 -0.011465 -0.001093 0.008068 0.016164 0.028114 0.043649 0.057101 0.063569 0.069997 0.075896 0.081619 0.081925 0.091942 0.096663 0.101505 0.103593 0.107413 0.109317 0.116854 0.120309 0.123146 0.124764 0.131567 0.137986 0.143413 0.146966 0.155072 0.157599 0.163845 0.166239 0.171497 0.176990 0.181164 0.190813 0.192982 0.201291 0.207455 0.210083 0.212822 0.228506 0.236956 0.246812 0.254177 0.263507 0.269270 0.279624 0.297345 0.307562 0.310521 0.317023 0.320319 0.327883 0.333983 0.343827 0.347653 0.356268 0.361607 0.366526 0.381669 0.383954 0.386869 0.395078 0.398498 0.404279 0.414101 0.419121 0.425639 0.439331 0.445429 0.460046 0.461266 0.481976 0.484213 0.495428 0.502052 0.527389 0.537887 0.553506 0.573075 0.573324 0.592246 0.608552 0.628907 0.633057 0.635934 0.644620 0.654951 0.666465 0.674087 0.687129 0.701468 0.719579 0.723523 0.743296 0.765129 0.778421 0.781744 0.795316 0.800376 0.805821 0.809822 0.825099 0.829336 0.832527 0.848225 0.856699 0.864956 0.882729 0.887152 0.899289 0.905124 0.914754 0.927040 0.931969 0.941191 0.945253 0.959271 0.971005 0.984603 0.991829 1.000900 1.012092 1.020599 1.031022 1.048531 1.052278 1.055500 1.065538 1.078438 1.088203 1.091829 1.106007 1.131840 1.139418 1.156196 1.173964 1.184540 1.193314 1.219835 1.226642 1.262589 1.284925 1.298868 1.319013 1.357629 1.392019 1.415858 1.482368 1.591357 1.601005 1.653132 1.658927 1.699845 1.729735 1.755149 1.756369 1.771213 1.798823 1.859102 22.392200 22.413227 22.451214 22.499918 22.540539 22.555353 22.573563 22.600650 22.606075 22.630444 22.646666 22.658113 41.430198 41.446213 41.473844 41.486513 41.494821 41.503359 41.514540 41.534654 41.539388 41.546976 41.578850 29.118474 29.116662 29.116988 29.116720 29.119301 29.118495 29.118568 29.118103 29.117767 29.118044 29.119043 15.955397 15.959063 15.957077 15.957854 15.957672 15.958687 15.959122 15.957410 15.958674 15.956908 15.957724 15.958173 2.335840 2.519416 2.650140 2.430972 2.437694 2.519477 2.525301 2.576401 2.660880 2.626256 2.675206 1.776411 1.790591 1.815860 1.798314 1.708803 1.733631 1.776247 1.705195 1.471156 1.725322 1.604154 1.469623 1.517583 1.431620 1.470837 1.585998 1.562862 1.457831 1.557738 1.579297 1.710864 1.643154 1.624042 1.564899 1.686412 1.750663 1.579209 1.592273 1.829695 1.695357 1.724102 1.631270 1.609029 1.641708 1.760497 1.827003 1.838006 1.939244 2.140814 2.163688 1.978996 2.257294 2.250416 2.156246 2.204013 2.186723 2.245021 2.294211 2.297931 2.377979 2.318267 2.225044 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2.936659 2.675382 2.983132 2.820497 2.862805 3.034995 2.812169 2.919231 2.688516 2.868308 2.898477 2.869414 2.908425 2.802162 2.841032 2.903817 2.742180 2.732338 2.961099 2.844380 2.981079 2.791055 2.890230 2.970990 2.996355 2.857408 2.937963 2.895700 2.830907 2.744995 2.864138 2.889414 2.865283 2.748455 2.941668 3.265521 2.962688 3.115523 3.176184 3.241264 3.291488 3.327031 3.443429 4.693844 4.849307 4.829505 5.014799 4.909472 4.844254 4.828241 4.996953 4.925499 5.106650 5.332027 57.414480 57.414657 57.408958 57.407193 57.410731 57.395317 57.392174 57.388683 57.391421 57.383581 57.378681 57.386599 105.851105 105.851190 105.850978 105.846253 105.848306 105.848486 105.847539 105.844384 105.846022 105.841778 105.842954 1.290657859742D+03 PT11347.100S 2017-10-22T05:41:40.000+02:00 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 43 44 45 O O O O O O O O O O O C C C C C C C C C C C C H H H H H H H H H H 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0.43490 1.13233 0.85946 0.94243 0.92744 1.14900 1.15113 1.14152 0.39593 0.40357 0.35999 1.13231 0.85948 0.93951 0.92704 1.18214 1.04436 1.21917 0.44812 0.26928 0.44926 1.13237 0.85948 0.94741 0.90874 1.10224 1.10679 1.22314 0.32892 0.40691 0.42965 1.13236 0.85948 0.94456 0.92418 1.12379 1.03694 1.27152 0.39261 0.29120 0.47512 1.13233 0.85950 0.93918 0.92858 1.14360 0.96611 1.33117 0.42402 0.23522 0.53427 1.13236 0.85951 0.94529 0.91119 1.28377 1.07597 1.07219 0.50827 0.37848 0.29675 1.13259 0.85908 0.98670 0.85576 1.26231 1.01385 1.07352 0.40954 0.35396 0.19567 1.17441 0.81396 0.73998 0.56335 0.84846 0.81223 0.90047 0.07543 0.08189 0.18779 1.17442 0.81398 0.74081 0.60465 0.92365 0.78830 0.84447 0.15172 0.09762 0.05795 1.17440 0.81402 0.74058 0.54513 0.80140 0.89371 0.86711 0.08694 0.12122 0.05312 1.17458 0.81383 0.76479 0.53974 0.81357 0.80604 0.86097 0.04161 0.03921 0.15859 1.17445 0.81386 0.74859 0.54383 0.79256 0.89356 0.86287 0.06637 0.04428 0.08065 1.17444 0.81393 0.74072 0.59475 0.84343 0.81570 0.88895 0.06207 0.05987 0.03978 1.17444 0.81398 0.74090 0.58816 0.80109 0.81823 0.92730 0.03256 0.03338 0.18489 1.17438 0.81416 0.74271 0.62822 0.87169 0.82665 0.89865 0.10998 0.13747 0.18147 1.17446 0.81390 0.74456 0.60014 0.88278 0.76382 0.90385 0.16147 0.08766 0.09988 1.17446 0.81406 0.74655 0.53602 0.84325 0.76741 0.93070 0.02517 0.03761 0.17588 1.17443 0.81417 0.74594 0.61811 0.88797 0.75103 0.94057 0.13134 0.09652 0.23022 1.17468 0.81389 0.80110 0.45901 0.87654 0.71386 0.86988 0.13652 0.17415 0.04214 0.51259 0.20286 0.51056 0.22952 0.51147 0.25390 0.51349 0.22615 0.51398 0.24497 0.51127 0.25692 0.51503 0.23955 0.51246 0.28867 0.51222 0.23203 0.51251 0.21747 0.51741 0.27673 0.47397 0.16277 0.48349 0.15078 0.47730 0.15888 0.51365 0.23192 0.51230 0.25974 0.46456 0.16723 0.50673 0.32029 0.48533 0.16765 0.47962 0.15845 0.46921 0.16250 0.48631 0.15932 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 43 44 45 O O O O O O O O O O O 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 -0.279919 -0.296748 -0.453469 -0.477742 -0.462809 -0.470685 -0.445650 -0.451755 -0.493985 -0.463776 -0.142969 -0.197969 -0.197571 -0.097632 -0.012924 -0.021015 -0.033645 -0.114927 -0.385365 -0.232507 -0.051116 -0.390291 -0.061780 0.284552 0.259921 0.234635 0.260352 0.241044 0.231812 0.245421 0.198874 0.255758 0.270019 0.205859 0.363256 0.365731 0.363820 0.254433 0.227960 0.368211 0.172984 0.347025 0.361926 0.368285 0.354370 0.00000 -1.44946587e+00 7.73585939e-01 4.41066114e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.6842 1.9663 1.1211 4.3239 -142.0604 -131.4174 -152.1828 5.1816 11.3692 -1.7250 -0.1735 10.4694 -10.2959 5.1816 11.3692 -1.7250 -34.4894 0.7525 34.6077 -9.2579 32.4240 -61.4692 -6.5529 22.4838 3.7894 31.8865 -5978.9025 -2419.1751 -1386.0413 47.9732 453.1338 106.1904 11.4618 194.9538 -47.7268 -1619.7557 -1253.1401 -766.5521 -62.6900 58.1142 -56.8599 0 -1296.326554 3.978E-9 3.415E-5 -0.1289852,7.7837655,-7.6547803,3.8523978,8.4527275,-1.2824815 C01 [X(C12H22O11)] -1.4494659 0.7735859 0.4410661 @ 0.000037576 -0.000021456 -0.000037599 0.000045048 0.000037447 -0.000068337 -0.000037337 -0.000067415 0.000008429 -0.000013630 -0.000005054 -0.000009195 -0.000014683 -0.000001954 -0.000013173 -0.000019243 0.000043382 -0.000059533 -0.000041174 -0.000012493 -0.000002054 0.000086815 0.000113830 0.000045127 -0.000065984 0.000009482 -0.000009413 0.000037237 -0.000053197 0.000018451 -0.000004546 -0.000028873 0.000038227 0.000079610 0.000051780 -0.000062294 -0.000040089 -0.000061231 0.000066386 0.000002916 0.000027914 -0.000011631 0.000016205 0.000037057 0.000027206 -0.000028757 0.000011541 0.000061233 -0.000026997 -0.000119310 0.000059883 -0.000015852 0.000028508 -0.000011391 0.000002489 0.000028226 -0.000035956 -0.000118639 -0.000013403 0.000032317 -0.000002878 0.000015345 0.000027396 0.000038527 0.000081321 0.000023628 0.000049240 0.000029620 -0.000024169 -0.000015788 -0.000024511 0.000000821 0.000019930 0.000011133 -0.000037792 0.000012171 -0.000006240 -0.000016091 -0.000002963 0.000020074 -0.000029132 0.000001954 -0.000015340 -0.000012675 -0.000000798 0.000011492 -0.000006005 0.000013416 -0.000000890 0.000002339 -0.000009323 -0.000003622 0.000000712 0.000009641 -0.000009344 0.000014094 0.000002106 -0.000003720 0.000002163 0.000000938 -0.000024158 -0.000022743 -0.000002258 0.000007866 0.000008720 0.000010460 0.000001191 -0.000008201 0.000010801 -0.000026236 0.000007719 -0.000004047 0.000013536 -0.000008405 0.000000582 -0.000007350 -0.000000924 0.000006406 -0.000054959 0.000035408 -0.000016093 -0.000018446 0.000002271 0.000009378 0.000005206 0.000026818 -0.000033152 -0.000014446 -0.000004491 0.000011616 -0.000006905 0.000002811 0.000009168 0.000014602 -0.000020955 320.12179999999984 AuxInfo=1/0/N:22,23,19,21,20,16,18,14,12,13,17,15,10,11,7,9,8,6,5,3,4,1,2/CRV:2.3,14.1/rA:45OOOOOOOOOOO1CCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s3;s4s12;s5s12;s1s2s13;s1s14;s2;s6s17;s7s16;s8s17;s9s18;s10s21;s11s20;s12;s13;s14;s15;s16;s17;s18;s19;s19;s20;s21;s3;s4;s5;s22;s22;s6;s23;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000193707 EM64L-G09RevD.01 22-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C12H22O11)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 320.12179999999984 0 1 AuxInfo=1/0/N:22,23,19,21,20,16,18,14,12,13,17,15,10,11,7,9,8,6,5,3,4,1,2/CRV:2.3,14.1/rA:45OOOOOOOOOOO1CCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s3;s4s12;s5s12;s1s2s13;s1s14;s2;s6s17;s7s16;s8s17;s9s18;s10s21;s11s20;s12;s13;s14;s15;s16;s17;s18;s19;s19;s20;s21;s3;s4;s5;s22;s22;s6;s23;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17842.inp" -scrdir="/scratch/" chk=000193707-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 000193707 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 16 16 16 16 16 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000347 0.000087 0.095123 0.024582 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.964490e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2285.2573093504 274 640 274 91 91 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 45 45 45 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 0 0 0 320.12179999999984 AuxInfo=1/0/N:22,23,19,21,20,16,18,14,12,13,17,15,10,11,7,9,8,6,5,3,4,1,2/CRV:2.3,14.1/rA:45OOOOOOOOOOO1CCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s3;s4s12;s5s12;s1s2s13;s1s14;s2;s6s17;s7s16;s8s17;s9s18;s10s21;s11s20;s12;s13;s14;s15;s16;s17;s18;s19;s19;s20;s21;s3;s4;s5;s22;s22;s6;s23;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.409879 0.000000 4.256489 4.396455 0.000000 3.106318 3.700053 2.715276 0.000000 3.730865 4.708371 2.896361 4.305681 0.000000 5.013723 3.794428 8.110510 6.695676 8.239594 0.000000 2.802712 4.441893 6.252642 5.745585 4.325448 6.084257 0.000000 5.207752 3.702584 7.882162 7.355073 7.458153 2.731058 5.531609 0.000000 4.332777 2.984938 5.758977 4.029399 7.093453 3.687741 6.801561 5.216642 0.000000 6.908431 5.261181 8.175968 6.601026 9.662249 4.240289 9.128900 6.096168 2.690762 0.000000 5.071510 3.396789 5.877753 6.558909 5.477823 5.438289 5.652217 3.395078 5.850047 7.315442 0.000000 2.918554 3.057003 1.468291 2.389195 2.462896 6.796653 4.970161 6.517000 4.888458 7.415079 4.797922 0.000000 2.519693 2.384924 2.479876 1.475361 3.825608 5.794380 5.162581 6.086860 3.464626 6.065841 5.094854 1.539061 0.000000 2.455801 3.635208 2.461768 2.995844 1.462506 7.130109 3.858732 6.758695 5.781194 8.412901 5.275136 1.543669 2.541904 0.000000 1.447572 1.472457 3.846130 2.487331 4.265374 4.495600 4.131233 4.927961 3.031414 5.659503 4.699390 2.555746 1.545484 2.914210 0.000000 1.497299 2.995265 3.807906 3.676668 2.421736 6.050054 2.461063 5.591397 5.477912 8.041003 4.672329 2.513363 2.956436 1.534499 2.469491 0.000000 3.010791 1.470506 5.845186 4.911595 5.807288 2.488473 4.394084 2.495710 3.240668 5.055848 3.563785 4.463066 3.750447 4.783286 2.481635 3.766192 0.000000 3.868538 2.525085 6.706466 5.252764 7.069483 1.469149 5.495282 3.111232 2.441809 3.822327 4.885010 5.436914 4.351697 5.881622 3.121313 4.971962 1.559303 0.000000 2.402834 4.305734 5.042023 4.829634 2.985146 6.769044 1.469549 6.262489 6.703129 9.232285 5.679668 3.915162 4.376354 2.583268 3.741047 1.527471 4.735471 5.895230 0.000000 4.232322 2.362340 6.449835 6.061203 6.290462 2.979203 5.120568 1.489436 4.243138 5.554036 2.462052 5.126915 4.720230 5.545571 3.733978 4.569629 1.548657 2.609266 5.522215 0.000000 4.708769 2.946877 6.604843 5.187029 7.565658 2.492934 6.759057 4.023832 1.476006 2.453000 5.229119 5.553990 4.327877 6.357608 3.560413 5.771011 2.606009 1.548280 6.922891 3.290243 0.000000 6.083865 4.478970 8.037980 6.440404 9.094305 2.765825 8.024635 4.816406 2.441640 1.485298 6.519456 7.052075 5.752663 7.854393 4.999392 7.239409 3.932212 2.559555 8.308952 4.459803 1.545750 0.000000 4.235805 2.708103 5.950607 6.161522 5.369664 4.444914 4.709625 2.467690 5.283866 6.872181 1.246862 4.668742 4.745002 4.947926 4.000727 4.043230 2.535512 3.948036 4.949474 1.535398 4.595462 5.894707 0.000000 3.357752 2.853507 2.062871 3.354611 2.663259 6.636979 5.110638 5.976929 5.039513 7.393167 3.840953 1.103479 2.179464 2.171309 2.912568 2.772182 4.225202 5.362513 4.206978 4.561283 5.458115 6.985084 3.909023 0.000000 3.421634 2.462973 2.832449 2.132772 4.634933 5.692309 6.047167 6.028286 2.963419 5.357228 4.969906 2.192793 1.104855 3.499740 2.154851 3.886793 3.819116 4.246948 5.363362 4.608382 3.853306 5.229391 4.771227 2.456829 0.000000 2.675983 4.286207 2.712074 2.663403 2.131134 7.578776 4.173356 7.532843 6.002485 8.685717 6.323114 2.175273 2.792494 1.111384 3.230709 2.175423 5.392964 6.298619 2.840524 6.354470 6.760694 8.187216 5.915269 3.084145 3.841352 0.000000 2.039602 2.126797 4.631624 2.661114 5.256331 4.113438 4.658090 5.164875 2.420963 5.034277 5.515184 3.496426 2.192203 3.843568 1.102157 3.377561 2.684233 2.737137 4.440493 4.130426 3.126463 4.385563 4.728316 3.943877 2.592123 3.928970 0.000000 2.131390 2.657178 4.079536 4.315696 2.690328 5.743402 2.697145 4.842152 5.500336 7.906870 3.622244 2.721335 3.264751 2.173246 2.723543 1.107674 3.345723 4.760406 2.167642 3.808002 5.556795 7.052854 3.044354 2.518389 3.967281 3.091623 3.727496 0.000000 2.650237 2.124288 6.160798 5.166754 5.647400 2.791453 3.457236 2.693210 4.050784 5.943599 4.001200 4.711018 4.139237 4.664731 2.693653 3.389937 1.113107 2.180365 4.042252 2.177348 3.528068 4.729592 2.816271 4.574152 4.471867 5.214506 2.905196 3.062780 0.000000 3.541770 2.894544 6.702317 4.876628 7.054604 2.061994 5.282240 4.009835 2.444420 4.094534 5.714052 5.459357 4.251207 5.757332 2.943653 4.860996 2.186675 1.106013 5.661320 3.537051 2.135359 2.939703 4.719703 5.602278 4.321137 5.987066 2.246926 4.894000 2.420126 0.000000 2.669006 4.912574 5.182713 4.675365 3.329668 7.295202 2.136880 7.125502 6.959380 9.549445 6.680074 4.224395 4.569612 2.809201 4.043192 2.172204 5.397031 6.369157 1.109771 6.370849 7.356510 8.689922 5.936945 4.759008 5.638822 2.612806 4.574793 3.089061 4.706882 5.956629 0.000000 3.374921 4.997430 5.253976 5.550359 2.704191 7.604010 2.069385 6.763082 7.586140 10.103128 5.777265 4.271605 5.041828 2.877224 4.595369 2.161803 5.478506 6.764825 1.099796 6.037808 7.761589 9.189433 5.208941 4.422207 5.991822 3.262082 5.403973 2.490933 4.823154 6.635157 1.802138 0.000000 4.945261 2.729164 6.594687 6.277553 6.843626 3.210539 6.146211 2.066922 4.023392 4.962361 2.598364 5.406208 4.916207 6.089788 4.164328 5.320029 2.213087 2.829271 6.422955 1.100745 2.972589 4.038150 2.163721 4.775345 4.552357 6.903075 4.492510 4.568199 3.108563 3.879864 7.239722 6.929602 0.000000 5.045929 2.884503 6.423554 5.454141 7.447997 3.028832 7.032260 3.795906 2.116542 2.798668 4.522856 5.425569 4.393011 6.375642 3.835556 5.872491 2.720198 2.212851 7.127987 2.909261 1.113114 2.183465 4.107490 5.129970 3.755849 6.923743 3.697728 5.484673 3.796950 3.050910 7.679022 7.852440 2.273055 0.000000 4.335388 4.721456 0.996383 2.149443 3.466404 8.270721 6.519960 8.352914 5.656325 8.097918 6.650254 1.987752 2.477163 2.794726 3.907276 4.138684 6.144769 6.827570 5.296719 6.937091 6.680108 8.039109 6.606146 2.849224 2.891223 2.654111 4.502271 4.612107 6.439274 6.680566 5.244051 5.633599 7.084748 6.635067 0.000000 3.617723 3.965790 3.542249 0.988525 5.281535 6.516838 6.351765 7.512988 3.531553 5.972262 7.028759 3.253495 2.032486 3.942036 2.796589 4.449503 5.044175 5.086663 5.580849 6.266395 4.847312 5.941210 6.588015 4.112011 2.319026 3.598887 2.592228 5.047972 5.385915 4.631404 5.396966 6.384413 6.390991 5.227992 2.920888 0.000000 4.422994 5.177234 2.390042 4.334007 0.993993 8.855206 5.303145 8.112262 7.357956 9.891731 5.886514 2.490937 3.967339 1.989411 4.727479 3.258750 6.408772 7.613774 3.945901 6.855547 7.935581 9.460358 5.938985 2.713123 4.656275 2.474622 5.700351 3.494454 6.380540 7.619940 4.184948 3.679012 7.284886 7.755830 3.014323 5.312062 0.000000 6.127194 4.909558 8.457426 6.571510 9.410395 2.792080 7.996670 5.269163 2.768248 2.064932 7.249940 7.441390 6.064277 8.098316 5.185685 7.416658 4.269046 2.734791 8.354496 5.037923 2.190963 1.100759 6.489699 7.504667 5.689104 8.313168 4.394526 7.357598 4.864868 2.729844 8.630847 9.306738 4.813880 3.100566 8.364015 6.006453 9.828505 0.000000 6.712875 4.961135 8.767620 7.355837 9.662127 2.644095 8.393364 4.465718 3.413257 2.157317 6.475556 7.723443 6.534304 8.500759 5.704211 7.778556 4.197087 2.934365 8.804869 4.388854 2.208318 1.102997 5.878719 7.527600 6.002701 8.929578 5.202485 7.462589 4.978420 3.539346 9.282580 9.634983 3.887200 2.493957 8.861154 6.928836 10.065210 1.794203 0.000000 5.247741 3.864062 8.258252 7.141842 8.195710 1.002378 6.017787 1.822125 4.320457 4.856819 4.840501 6.909314 6.088222 7.219409 4.806760 6.077149 2.463179 2.036271 6.770809 2.431592 3.021457 3.424828 3.865475 6.602757 5.980182 7.791594 4.639772 5.603389 2.744940 2.839884 7.426504 7.499461 2.716981 3.227755 8.532915 7.073159 8.833915 3.656051 3.081180 0.000000 3.894165 3.048643 6.066572 6.250398 4.963412 4.770707 3.768595 2.834536 5.834246 7.623916 2.071688 4.719345 4.933195 4.636193 4.057548 3.522510 2.814796 4.321409 4.143427 2.241605 5.238815 6.553440 1.123635 4.077621 5.200265 5.578807 4.826618 2.516179 2.641958 4.908344 5.186520 4.335306 3.132728 4.936637 6.705257 6.765415 5.673016 7.005518 6.584707 4.218249 0.000000 2.381082 4.092289 6.323839 5.398931 4.799880 5.384017 0.992232 5.242746 6.139465 8.421028 5.805444 4.992832 4.884045 4.040887 3.673978 2.612722 3.908259 4.803816 1.993973 4.860361 6.112685 7.298776 4.752529 5.222777 5.741310 4.243531 4.000320 2.961660 2.922298 4.464872 2.383336 2.877678 5.867821 6.513958 6.486012 5.878231 5.730948 7.181315 7.706786 5.441964 3.942076 0.000000 5.098668 4.011698 8.055914 7.571055 7.272454 3.235409 4.926290 0.993215 5.838314 6.930600 3.608179 6.642883 6.340264 6.659267 5.099695 5.363274 2.815318 3.623283 5.810890 2.054855 4.757342 5.601638 2.564432 6.134284 6.443772 7.426855 5.398459 4.617054 2.614287 4.345869 6.703508 6.254541 2.893236 4.635471 8.541004 7.811380 8.010817 5.932969 5.309104 2.393038 2.521206 4.714224 0.000000 5.283472 3.921649 6.310732 4.576954 7.911543 4.295661 7.793365 5.960185 1.000039 2.039609 6.591980 5.607927 4.174376 6.607517 3.961036 6.418046 4.172558 3.239467 7.664430 5.041661 1.979933 2.355110 6.120750 5.767296 3.525857 6.780427 3.324456 6.449726 5.015947 3.248468 7.880384 8.544143 4.665371 2.499336 6.142681 3.935118 8.096935 2.710428 3.384011 4.961778 6.747686 7.118870 6.655210 0.000000 7.394492 5.510542 8.344590 7.053459 9.898933 4.650480 9.585510 6.146713 3.237920 0.990110 7.149424 7.634729 6.393167 8.733176 6.093360 8.405911 5.350942 4.284552 9.664266 5.593040 2.836891 2.044252 6.854493 7.489846 5.573752 9.098175 5.612629 8.164031 6.327550 4.752215 10.061019 10.469862 4.837390 2.792824 8.350577 6.487583 10.082365 2.873467 2.329633 5.099045 7.712280 8.943908 7.051563 2.618028 0.000000 C12H22O11 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 0 0 0 320.12179999999984 AuxInfo=1/0/N:22,23,19,21,20,16,18,14,12,13,17,15,10,11,7,9,8,6,5,3,4,1,2/CRV:2.3,14.1/rA:45OOOOOOOOOOO1CCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s3;s4s12;s5s12;s1s2s13;s1s14;s2;s6s17;s7s16;s8s17;s9s18;s10s21;s11s20;s12;s13;s14;s15;s16;s17;s18;s19;s19;s20;s21;s3;s4;s5;s22;s22;s6;s23;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3187398 0.1700669 0.1401401 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= 16653 NPrTT= 84804 LenC2= 14502 LenP2D= 45064. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 1.75D-03 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 265 265 265 265 265 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1295.91797938980 -1296.05153669678 -0.133557306977 -1296.23671010308 -0.185173406301 -1295.42223674603 0.814473357058 -1296.23108735158 -0.808850605559 -1296.32589423121 -0.094806879625 -1296.32637971067 -0.000485479464 -1296.32663449852 -0.000254787850 -1296.32664653169 -0.000012033170 -1296.32649942833 0.000147103367 -1296.32650070005 -0.000001271723 -1296.32650000288 0.000000697169 -1296.32650129302 -0.000001290136 -1296.32650136263 -0.000000069618 -1296.32650136476 -0.000000002123 -1296.32650136477 -0.000000000017 -1296.32650136482 -0.000000000049 -1296.32650136 17 1.290658009232e+03 -7.614281123282e+03 2.742039303335e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 247612 IEndB= 247612 NGot= 402653184 MDV= 402497563 LenX= 402497563 LenY= 402422046 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. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 402652456 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 138 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.67D-14 1.00D-09 XBig12= 1.59D+02 3.76D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.67D-14 1.00D-09 XBig12= 5.21D+01 9.15D-01. 135 vectors produced by pass 2 Test12= 1.67D-14 1.00D-09 XBig12= 1.65D-01 2.51D-02. 135 vectors produced by pass 3 Test12= 1.67D-14 1.00D-09 XBig12= 1.10D-04 5.89D-04. 94 vectors produced by pass 4 Test12= 1.67D-14 1.00D-09 XBig12= 1.06D-08 5.53D-06. 4 vectors produced by pass 5 Test12= 1.67D-14 1.00D-09 XBig12= 8.49D-13 6.62D-08. 2 vectors produced by pass 6 Test12= 1.67D-14 1.00D-09 XBig12= 8.01D-16 1.59D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 640 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 186.714 1.631 167.970 6.437 -2.041 144.179 265.686 -5.329 267.741 16.191 -2.861 265.649 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7421.700S 2017-10-22T06:12:45.000+02:00 -18.82378 -18.80154 -18.79791 -18.79466 -18.79272 -18.79247 -18.77166 -18.76979 -18.76786 -18.76185 -18.76031 -10.01774 -10.01654 -9.99686 -9.99036 -9.97593 -9.97567 -9.96958 -9.96343 -9.96276 -9.96212 -9.95766 -9.94452 -1.00196 -0.99383 -0.98199 -0.96510 -0.96356 -0.94719 -0.94168 -0.93760 -0.92922 -0.92333 -0.92186 -0.75225 -0.72697 -0.71072 -0.70342 -0.65752 -0.63640 -0.60465 -0.58975 -0.57837 -0.56914 -0.55503 -0.53430 -0.50072 -0.49346 -0.49253 -0.48160 -0.47582 -0.47245 -0.46552 -0.45976 -0.44824 -0.44602 -0.42755 -0.42632 -0.41866 -0.41436 -0.40192 -0.39847 -0.39770 -0.38928 -0.38602 -0.37182 -0.36648 -0.36541 -0.36276 -0.35028 -0.34479 -0.33097 -0.32465 -0.31141 -0.30720 -0.30595 -0.30147 -0.29390 -0.28571 -0.28026 -0.27331 -0.26472 -0.25673 -0.25152 -0.24537 -0.24175 -0.23699 -0.23011 -0.22810 -0.22271 -0.21598 -0.11363 -0.01146 -0.00109 0.00807 0.01616 0.02811 0.04364 0.05710 0.06357 0.07000 0.07589 0.08162 0.08193 0.09195 0.09666 0.10150 0.10359 0.10741 0.10932 0.11685 0.12031 0.12315 0.12476 0.13157 0.13799 0.14341 0.14697 0.15507 0.15759 0.16385 0.16623 0.17150 0.17699 0.18116 0.19081 0.19299 0.20129 0.20746 0.21008 0.21282 0.22850 0.23695 0.24681 0.25418 0.26351 0.26927 0.27963 0.29735 0.30754 0.31052 0.31703 0.32031 0.32788 0.33398 0.34381 0.34765 0.35626 0.36161 0.36652 0.38166 0.38396 0.38687 0.39507 0.39850 0.40428 0.41411 0.41911 0.42564 0.43931 0.44543 0.46005 0.46127 0.48197 0.48420 0.49547 0.50205 0.52739 0.53790 0.55351 0.57308 0.57333 0.59224 0.60855 0.62891 0.63305 0.63593 0.64461 0.65494 0.66646 0.67410 0.68714 0.70147 0.71958 0.72353 0.74330 0.76512 0.77841 0.78174 0.79532 0.80038 0.80582 0.80981 0.82510 0.82934 0.83252 0.84823 0.85670 0.86496 0.88273 0.88715 0.89930 0.90512 0.91476 0.92704 0.93197 0.94118 0.94526 0.95926 0.97101 0.98460 0.99183 1.00090 1.01209 1.02061 1.03104 1.04853 1.05229 1.05550 1.06553 1.07843 1.08821 1.09183 1.10600 1.13183 1.13942 1.15620 1.17396 1.18454 1.19331 1.21983 1.22664 1.26259 1.28492 1.29889 1.31902 1.35763 1.39202 1.41587 1.48237 1.59135 1.60101 1.65313 1.65893 1.69985 1.72973 1.75515 1.75638 1.77121 1.79881 1.85911 22.39220 22.41323 22.45121 22.49992 22.54054 22.55536 22.57357 22.60065 22.60608 22.63045 22.64666 22.65812 41.43019 41.44620 41.47384 41.48651 41.49482 41.50334 41.51453 41.53466 41.53939 41.54698 41.57886 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 43 44 45 O O O O O O O O O O O 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 -0.279991 -0.296824 -0.453451 -0.477727 -0.462806 -0.470686 -0.445635 -0.451760 -0.494010 -0.463801 -0.142970 -0.197824 -0.197773 -0.097762 -0.012623 -0.021043 -0.033657 -0.114953 -0.385359 -0.232466 -0.051017 -0.390290 -0.061885 0.284498 0.259911 0.234687 0.260353 0.241072 0.231836 0.245432 0.198856 0.255747 0.270067 0.205812 0.363266 0.365734 0.363833 0.254425 0.227955 0.368208 0.173002 0.347013 0.361921 0.368303 0.354379 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O O O O O O O O C C C C C C C C C C C C -0.279991 -0.296824 -0.090185 -0.111994 -0.098973 -0.102478 -0.098622 -0.089839 -0.125707 -0.109422 -0.142970 0.086674 0.062138 0.136926 0.247730 0.220029 0.198179 0.130480 0.069244 0.037601 0.154795 0.092090 0.111117 0.00000 -1.45662094e+00 -8.16829507e-01 -3.24609527e-01 1.86713628e+02 1.63093615e+00 1.67970288e+02 6.43740424e+00 -2.04132996e+00 1.44178819e+02 -2.7209 -0.0004 -0.0004 0.0005 6.2612 12.1390 14.7472 31.6909 34.9519 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.8311 31.4482 34.8495 41.1370 47.2618 55.4064 67.7141 84.2842 93.8126 115.2038 121.0704 127.3015 158.2602 160.2848 177.5160 210.8955 211.7367 243.8083 251.5177 267.9880 284.5383 294.5600 299.1405 308.4726 310.6494 315.9462 323.4115 337.5700 354.0616 376.0564 393.7386 407.9517 419.0804 438.8145 448.2890 457.9394 490.3374 513.4803 521.2528 537.1876 560.3730 575.1217 608.5441 615.7394 619.9829 656.8705 663.3147 771.6546 791.8890 841.3203 844.1118 880.6013 891.2232 917.9481 929.4444 938.4409 954.9144 967.2112 978.6245 1002.0306 1007.3273 1013.8276 1018.6538 1030.2608 1040.5272 1043.8768 1054.1670 1055.1196 1069.6929 1088.6761 1098.4333 1115.9194 1133.4041 1141.5718 1177.0108 1177.7459 1192.5640 1215.1711 1234.4700 1248.7889 1257.0901 1272.2726 1273.1827 1281.1078 1287.4916 1289.2186 1296.2194 1299.4508 1310.2626 1317.4940 1322.6749 1326.7677 1338.4292 1345.3753 1353.8333 1362.5177 1369.6013 1375.4191 1381.3818 1385.2556 1389.9918 1393.6691 1406.3355 1434.9463 1448.6548 1462.0799 1659.1155 2847.9911 2939.4344 2955.1644 2971.0575 2977.9410 3014.5818 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