Gaussian 09 GINC-KIMIK2075 CBGUSER 000129930 EM64L-G09RevD.01 4-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 309.18190959999976 0 1 AuxInfo=1/0/N:16,17,20,10,11,22,15,13,14,12,9,19,18,21,23,1,2,3,8,7,6,5,4/E:(4,5)(8,9)(16,17,18)/CRV:3.3,6.3,12.3,13.3,14.3,19.2,20.2,23.1/rA:42FFFO1NNN2N2CCCCCCCCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s5s9;s6s10;s6s11;s5;s15;s16;s4s5s17;s6s7;s19;s7s8;s8s20;s1s2s3s21;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12068.inp" -scrdir="/scratch/" chk=000129930.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000129930 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 19 19 19 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 17 17 19 20 20 21 22 23 23 23 18 12 15 18 13 14 19 19 21 21 22 10 11 12 24 13 25 26 14 27 28 29 30 31 32 33 34 16 35 36 17 37 38 18 39 40 20 22 41 23 42 1.3662 1.366 1.3651 1.2219 1.4468 1.4437 1.3929 1.4664 1.4692 1.4 1.365 1.3467 1.3467 1.3493 1.5318 1.5322 1.5268 1.0972 1.5287 1.098 1.0965 1.5278 1.0957 1.0981 1.096 1.0962 1.0972 1.096 1.0973 1.0972 1.5155 1.092 1.0949 1.524 1.0973 1.0935 1.5108 1.0927 1.0945 1.3952 1.3798 1.0838 1.491 1.0848 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A80 A81 A82 A83 12 12 15 13 13 14 19 21 10 10 10 11 11 12 9 9 9 13 13 25 9 9 9 14 14 27 5 5 5 9 9 29 6 6 6 10 10 31 6 6 6 11 11 33 5 5 5 16 16 35 15 15 15 17 17 37 16 16 16 18 18 39 4 4 5 6 6 7 19 19 22 7 7 8 8 8 20 1 1 1 2 2 3 5 5 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 15 18 18 14 19 19 21 22 11 12 24 12 24 24 13 25 26 25 26 26 14 27 28 27 28 28 9 29 30 29 30 30 10 31 32 31 32 32 11 33 34 33 34 34 16 35 36 35 36 36 17 37 38 37 38 38 18 39 40 39 40 40 5 17 17 7 20 20 22 41 41 8 23 23 20 42 42 2 3 21 3 21 21 121.5971 125.4266 112.6828 116.3408 119.4789 117.4132 116.1432 114.9549 109.4707 110.883 107.6235 110.8681 108.3963 109.5089 111.6413 109.6934 110.1066 109.0629 109.2793 106.9363 111.4609 111.1701 109.711 108.1849 109.174 107.0137 111.0413 107.7407 108.9437 110.8575 110.6042 107.5342 110.5748 109.2127 111.7267 110.0633 108.1904 107.0033 110.5566 110.7061 109.6486 108.0017 110.2306 107.6409 103.1206 112.1503 108.283 111.491 111.7964 109.825 103.899 109.736 112.9226 109.3227 112.9841 107.9039 103.3482 111.8681 111.4583 111.0599 108.7497 110.1492 128.281 124.6963 106.9753 120.0378 118.5778 121.3844 116.8185 122.5425 120.6343 126.9475 116.5202 116.5323 123.7515 115.2826 120.9656 105.0886 105.5342 113.6427 105.5411 113.6152 112.6371 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 18 18 18 12 12 12 18 18 18 12 12 15 15 14 14 14 19 19 19 13 13 13 19 19 19 13 13 14 14 21 21 19 19 22 22 21 21 11 11 11 12 12 12 24 24 24 10 10 10 12 12 12 24 24 24 10 10 10 11 11 11 24 24 24 9 9 9 25 25 25 26 26 26 9 9 9 27 27 27 28 28 28 5 5 5 35 35 35 36 36 36 15 15 15 37 37 37 38 38 38 16 16 39 39 40 40 6 6 7 7 19 19 41 41 7 7 7 8 8 8 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 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 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 12 12 12 12 12 12 15 15 15 15 15 15 18 18 18 18 13 13 13 13 13 13 14 14 14 14 14 14 19 19 19 19 19 19 21 21 21 21 22 22 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 22 22 22 22 23 23 23 23 23 23 9 29 30 9 29 30 16 35 36 16 35 36 4 17 4 17 10 31 32 10 31 32 11 33 34 11 33 34 7 20 7 20 6 20 8 23 7 23 20 42 13 25 26 13 25 26 13 25 26 14 27 28 14 27 28 14 27 28 5 29 30 5 29 30 5 29 30 6 31 32 6 31 32 6 31 32 6 33 34 6 33 34 6 33 34 17 37 38 17 37 38 17 37 38 18 39 40 18 39 40 18 39 40 4 5 4 5 4 5 22 41 22 41 8 42 8 42 1 2 3 1 2 3 -67.6429 53.9312 170.3057 119.0435 -119.3824 -3.0079 165.9907 45.9221 -75.4192 -19.9116 -139.9801 98.6786 -2.8213 174.7395 -176.6507 0.91 53.0464 -68.2091 173.6121 -156.4913 82.2531 -35.9256 -53.2906 -172.9342 68.448 155.621 35.9774 -82.6404 -120.001 59.9941 30.1513 -149.8535 179.9947 -0.0003 -0.0138 179.9976 0.008 179.9966 0.0125 179.8212 55.6511 -65.3605 177.2192 178.2853 57.2737 -60.1466 -61.9636 177.0248 59.6045 -55.8081 -176.5952 65.2371 -178.4512 60.7618 -57.4059 61.3214 -59.4657 -177.6334 179.8362 60.1041 -59.0841 -58.3439 -178.076 62.7358 61.219 -58.5132 -177.7013 -53.2922 67.4582 -175.9451 68.0856 -171.1639 -54.5673 -175.3378 -54.5873 62.0093 53.6408 174.9004 -67.7541 176.1598 -62.5806 54.7649 -67.7174 53.5421 170.8877 30.2146 -86.5881 152.9927 150.7349 33.9322 -86.487 -85.8977 157.2996 36.8804 -29.8032 -149.3536 86.8269 87.2878 -32.2625 -156.082 -152.5409 87.9088 -35.9107 -163.9346 18.3942 -43.83 138.4988 77.5369 -100.1343 -179.977 0.8091 0.0181 -179.1958 -0.0249 -179.8232 179.2049 -0.5934 179.9798 -59.9187 60.025 -0.01 120.0915 -119.9648 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 252 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15576 NPrTT= 79941 LenC2= 12592 LenP2D= 39653. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 1.46D-03 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00126 0.00209 0.00415 0.00539 0.00616 0.00684 0.00917 0.01022 0.01077 0.01315 0.01342 0.01665 0.02152 0.02234 0.02250 0.02285 0.02331 0.02372 0.02507 0.02803 0.03115 0.03382 0.03822 0.04134 0.04222 0.04294 0.04561 0.04741 0.04939 0.05014 0.05084 0.05375 0.05496 0.05711 0.05870 0.05936 0.06159 0.06176 0.07054 0.07493 0.07522 0.08070 0.08158 0.08428 0.08548 0.08736 0.08902 0.09248 0.09683 0.09714 0.10189 0.10649 0.11045 0.11112 0.12688 0.13045 0.14008 0.15946 0.16206 0.16707 0.17455 0.21393 0.21617 0.22223 0.22516 0.23410 0.23919 0.24662 0.24805 0.24930 0.25008 0.25144 0.25211 0.26344 0.27475 0.28030 0.28181 0.28468 0.28909 0.29305 0.29424 0.30283 0.30865 0.33433 0.33597 0.33834 0.33914 0.33948 0.33966 0.33999 0.34004 0.34054 0.34086 0.34110 0.34157 0.34171 0.34302 0.34329 0.34412 0.34504 0.34575 0.34647 0.34832 0.35458 0.35694 0.37830 0.38995 0.40749 0.43952 0.44933 0.46609 0.49519 0.50798 0.51229 0.51908 0.53413 0.54394 0.54647 0.55582 0.93552 RFO step: Lambda=-6.66654543D-08. 1 2 3 0.00118710 0.00000130 0.00000000 0.00000118 0.00000024 0.00000024 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 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 A80 A81 A82 A83 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 2.64504 2.67770 2.68140 2.38790 2.76902 2.78964 2.63759 2.79009 2.80808 2.60173 2.60965 2.55268 2.56536 2.60280 2.92669 2.92343 2.92974 2.10460 2.92368 2.09395 2.09380 2.91591 2.08966 2.09205 2.09862 2.09226 2.09992 2.07872 2.07770 2.09976 2.94268 2.08886 2.09903 2.92960 2.08644 2.08277 2.90432 2.08188 2.09099 2.72255 2.64531 2.06229 2.88586 2.06930 2.15265 2.13681 1.98239 1.99265 2.16861 2.12191 2.05288 1.97978 1.91306 1.92499 1.88024 1.95664 1.88922 1.89770 1.94291 1.91010 1.93058 1.90483 1.89802 1.87602 1.94492 1.92394 1.91247 1.90207 1.91397 1.86472 1.98725 1.90835 1.85568 1.91091 1.91124 1.88743 1.93835 1.89441 1.92943 1.90662 1.92124 1.87226 1.93412 1.88109 1.88851 1.94967 1.91680 1.89195 1.80272 1.94248 1.92820 1.95810 1.95119 1.88160 1.82027 1.91371 1.95156 1.91894 1.97462 1.88421 1.82598 1.98798 1.96145 1.92384 1.88991 1.87291 2.18103 2.22462 1.87729 2.04120 2.17213 2.06986 2.05760 2.14423 2.08135 2.24514 1.99187 2.04616 2.16110 2.01988 2.10221 1.86583 1.86489 1.98192 1.85538 1.94635 1.94246 -1.33806 0.80536 2.83916 1.97516 -2.16461 -0.13081 2.98668 0.88234 -1.20738 -0.31285 -2.41719 1.77628 -0.08446 3.03488 -3.06973 0.04960 0.97096 -1.12531 3.10889 -2.17706 2.00986 -0.03914 -0.97284 -3.11106 1.12962 2.17499 0.03677 -2.00573 -3.13551 0.00552 -0.00080 3.14022 -3.13918 0.00295 -0.00011 -3.13636 -0.00121 3.13490 -0.00044 -3.14065 0.94826 -1.15885 3.06058 3.11067 1.00356 -1.06020 -1.10372 3.07235 1.00859 -0.95359 -3.06786 1.16790 -3.09736 1.07155 -0.97587 1.09277 -1.02150 -3.06892 3.09918 0.95716 -1.10946 -1.04700 3.09417 1.02755 1.04110 -1.10092 3.11565 -0.95170 1.13729 -3.09436 1.15850 -3.03569 -0.98416 -3.08298 -0.99398 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0.00010 -0.00002 0.00002 -0.00001 0.00002 -0.00002 0.00002 0.00000 0.00004 0.00003 -0.00013 0.00008 0.00001 -0.00008 0.00004 -0.00001 -0.00006 0.00003 -0.00001 0.00004 -0.00002 0.00002 0.00001 0.00000 0.00003 -0.00001 -0.00005 0.00001 -0.00003 0.00000 -0.00002 -0.00001 0.00000 0.00006 0.00000 0.00005 -0.00005 0.00002 0.00004 -0.00006 0.00008 0.00000 0.00006 -0.00001 -0.00013 0.00000 0.00006 -0.00003 0.00000 0.00003 -0.00007 0.00001 -0.00013 0.00004 0.00000 0.00013 -0.00008 0.00003 -0.00018 -0.00007 0.00013 -0.00011 0.00012 0.00008 -0.00014 0.00011 -0.00012 0.00012 -0.00006 0.00008 0.00002 0.00007 -0.00009 -0.00010 0.00011 -0.00001 -0.00003 0.00006 -0.00003 -0.00002 0.00003 -0.00001 0.00002 0.00003 -0.00005 0.00001 0.00000 0.00000 0.00002 0.00011 -0.00014 0.00061 0.00067 0.00059 0.00114 0.00120 0.00112 -0.00047 -0.00057 -0.00063 -0.00095 -0.00104 -0.00111 -0.00040 -0.00025 0.00007 0.00022 -0.00031 -0.00035 -0.00038 0.00009 0.00005 0.00002 0.00023 0.00018 0.00019 -0.00016 -0.00022 -0.00021 -0.00030 -0.00074 0.00014 -0.00031 -0.00030 0.00011 -0.00014 0.00047 0.00011 -0.00052 -0.00006 -0.00001 0.00009 0.00009 0.00006 0.00012 0.00012 0.00009 0.00016 0.00016 0.00013 -0.00016 -0.00013 -0.00019 -0.00018 -0.00015 -0.00021 -0.00022 -0.00019 -0.00025 -0.00014 -0.00021 -0.00017 -0.00017 -0.00024 -0.00020 -0.00015 -0.00023 -0.00018 0.00012 0.00016 0.00008 0.00012 0.00016 0.00008 0.00010 0.00014 0.00006 0.00001 0.00003 0.00002 -0.00001 0.00001 -0.00001 0.00005 0.00008 0.00006 0.00126 0.00151 0.00136 0.00129 0.00154 0.00140 0.00137 0.00162 0.00148 -0.00114 -0.00125 -0.00135 -0.00136 -0.00148 -0.00158 -0.00125 -0.00136 -0.00146 0.00075 0.00059 0.00086 0.00070 0.00099 0.00083 0.00037 0.00031 -0.00008 -0.00014 0.00005 0.00000 0.00011 0.00006 0.00284 0.00293 0.00294 0.00338 0.00346 0.00347 2.64502 2.67765 2.68150 2.38788 2.76903 2.78970 2.63766 2.79000 2.80808 2.60178 2.60963 2.55262 2.56537 2.60277 2.92668 2.92344 2.92972 2.10460 2.92376 2.09395 2.09380 2.91594 2.08966 2.09204 2.09865 2.09227 2.09992 2.07871 2.07767 2.09975 2.94254 2.08884 2.09906 2.92957 2.08646 2.08276 2.90442 2.08186 2.09101 2.72255 2.64533 2.06227 2.88588 2.06930 2.15269 2.13683 1.98226 1.99273 2.16861 2.12183 2.05292 1.97978 1.91300 1.92502 1.88023 1.95668 1.88920 1.89772 1.94293 1.91009 1.93061 1.90482 1.89797 1.87603 1.94489 1.92394 1.91245 1.90206 1.91397 1.86477 1.98725 1.90840 1.85563 1.91093 1.91128 1.88737 1.93843 1.89441 1.92948 1.90662 1.92111 1.87226 1.93418 1.88106 1.88851 1.94970 1.91673 1.89196 1.80259 1.94252 1.92820 1.95823 1.95111 1.88163 1.82009 1.91364 1.95169 1.91884 1.97474 1.88429 1.82583 1.98809 1.96133 1.92396 1.88985 1.87299 2.18104 2.22470 1.87720 2.04109 2.17225 2.06985 2.05757 2.14429 2.08132 2.24512 1.99190 2.04615 2.16112 2.01990 2.10216 1.86583 1.86489 1.98191 1.85540 1.94646 1.94232 -1.33746 0.80603 2.83975 1.97629 -2.16341 -0.12968 2.98621 0.88178 -1.20801 -0.31380 -2.41823 1.77517 -0.08486 3.03463 -3.06966 0.04983 0.97065 -1.12566 3.10850 -2.17697 2.00991 -0.03911 -0.97261 -3.11088 1.12981 2.17483 0.03655 -2.00594 -3.13581 0.00477 -0.00067 3.13991 -3.13948 0.00306 -0.00025 -3.13590 -0.00110 3.13439 -0.00050 -3.14066 0.94835 -1.15876 3.06064 3.11079 1.00368 -1.06011 -1.10356 3.07251 1.00872 -0.95375 -3.06799 1.16771 -3.09754 1.07140 -0.97608 1.09255 -1.02169 -3.06917 3.09905 0.95695 -1.10963 -1.04716 3.09392 1.02735 1.04095 -1.10115 3.11546 -0.95159 1.13745 -3.09429 1.15862 -3.03552 -0.98408 -3.08288 -0.99383 1.05761 0.95601 3.05384 -1.12955 3.08296 -1.10239 0.99741 -1.16458 0.93326 3.03305 0.43809 -1.61584 2.57795 2.53179 0.47785 -1.61154 -1.63506 2.59420 0.50481 -0.41596 -2.51795 1.63044 1.63439 -0.46760 -2.60240 -2.54066 1.64054 -0.49426 -2.92565 0.23876 -0.78146 2.38295 1.26263 -1.85614 3.13818 -0.00302 -0.00444 3.13754 0.00320 -3.13989 -3.13876 0.00134 -3.11123 -1.00184 1.06686 0.03559 2.14497 -2.06951 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000011 0.006313 0.001187 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.115512e-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 1 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 17 17 19 20 20 21 22 23 23 23 18 12 15 18 13 14 19 19 21 21 22 10 11 12 24 13 25 26 14 27 28 29 30 31 32 33 34 16 35 36 17 37 38 18 39 40 20 22 41 23 42 1.3997 1.417 1.4189 1.2636 1.4653 1.4762 1.3958 1.4765 1.486 1.3768 1.381 1.3508 1.3575 1.3773 1.5487 1.547 1.5504 1.1137 1.5471 1.1081 1.108 1.543 1.1058 1.1071 1.1105 1.1072 1.1112 1.1 1.0995 1.1111 1.5572 1.1054 1.1108 1.5503 1.1041 1.1022 1.5369 1.1017 1.1065 1.4407 1.3998 1.0913 1.5271 1.095 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 12 12 15 13 13 14 19 21 10 10 10 11 11 12 9 9 9 13 13 25 9 9 9 14 14 27 5 5 5 9 9 29 6 6 6 10 10 31 6 6 6 11 11 33 5 5 5 16 16 35 15 15 15 17 17 37 16 16 16 18 18 39 4 4 5 6 6 7 19 19 22 7 7 8 8 8 20 1 1 1 2 2 3 5 5 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 15 18 18 14 19 19 21 22 11 12 24 12 24 24 13 25 26 25 26 26 14 27 28 27 28 28 9 29 30 29 30 30 10 31 32 31 32 32 11 33 34 33 34 34 16 35 36 35 36 36 17 37 38 37 38 38 18 39 40 39 40 40 5 17 17 7 20 20 22 41 41 8 23 23 20 42 42 2 3 21 3 21 21 123.338 122.4301 113.5826 114.1702 124.252 121.5767 117.6214 113.4333 109.6103 110.2939 107.7299 112.107 108.2443 108.7303 111.3207 109.4405 110.6139 109.1384 108.7483 107.4879 111.436 110.2335 109.5765 108.9804 109.6624 106.8403 113.8608 109.3406 106.3227 109.4872 109.5062 108.1418 111.0594 108.5418 110.5479 109.2415 110.0788 107.2728 110.8167 107.7785 108.2036 111.708 109.8245 108.401 103.2881 111.2961 110.4779 112.1907 111.7951 107.8076 104.2936 109.6473 111.8163 109.9474 113.1372 107.9573 104.6207 113.9029 112.3827 110.2277 108.2838 107.3099 124.9637 127.4616 107.5608 116.952 124.454 118.594 117.8919 122.8555 119.2526 128.6373 114.1257 117.2363 123.8217 115.7304 120.4479 106.904 106.8504 113.5554 106.3054 111.5178 111.2945 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 15 15 15 18 18 18 12 12 12 18 18 18 12 12 15 15 14 14 14 19 19 19 13 13 13 19 19 19 13 13 14 14 21 21 19 19 22 22 21 21 11 11 11 12 12 12 24 24 24 10 10 10 12 12 12 24 24 24 10 10 10 11 11 11 24 24 24 9 9 9 25 25 25 26 26 26 9 9 9 27 27 27 28 28 28 5 5 5 35 35 35 36 36 36 15 15 15 37 37 37 38 38 38 16 16 39 39 40 40 6 6 7 7 19 19 41 41 7 7 7 8 8 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 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 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 12 12 12 12 12 12 15 15 15 15 15 15 18 18 18 18 13 13 13 13 13 13 14 14 14 14 14 14 19 19 19 19 19 19 21 21 21 21 22 22 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 22 22 22 22 23 23 23 23 23 9 29 30 9 29 30 16 35 36 16 35 36 4 17 4 17 10 31 32 10 31 32 11 33 34 11 33 34 7 20 7 20 6 20 8 23 7 23 20 42 13 25 26 13 25 26 13 25 26 14 27 28 14 27 28 14 27 28 5 29 30 5 29 30 5 29 30 6 31 32 6 31 32 6 31 32 6 33 34 6 33 34 6 33 34 17 37 38 17 37 38 17 37 38 18 39 40 18 39 40 18 39 40 4 5 4 5 4 5 22 41 22 41 8 42 8 42 1 2 3 1 2 -76.6653 46.1437 162.672 113.1681 -124.0229 -7.4946 171.1242 50.5546 -69.1775 -17.9252 -138.4947 101.7732 -4.8392 173.8857 -175.8828 2.8421 55.632 -64.4752 178.126 -124.7365 115.1563 -2.2425 -55.7395 -178.2506 64.7226 124.618 2.1069 -114.9199 -179.6513 0.316 -0.046 179.9214 -179.8616 0.169 -0.0063 -179.7004 -0.0693 179.6167 -0.0253 -179.946 54.3312 -66.3974 175.3581 178.2283 57.4996 -60.7449 -63.2386 176.0327 57.7882 -54.6369 -175.7757 66.9158 -177.4659 61.3954 -55.9131 62.6109 -58.5279 -175.8364 177.57 54.8412 -63.5674 -59.9886 177.2826 58.874 59.6507 -63.078 178.5134 -54.5287 65.1622 -177.2939 66.3772 -173.9319 -56.388 -176.6415 -56.9507 60.5932 54.7744 174.9702 -64.7193 176.6416 -63.1627 57.1478 -66.7284 53.4673 173.7778 25.0286 -92.6674 147.6276 144.9867 27.2907 -92.4143 -93.7602 148.5439 28.8389 -23.7678 -144.1961 93.4948 93.7214 -26.7069 -149.016 -145.4977 94.074 -28.2352 -167.6702 13.6463 -44.8234 136.4931 72.2868 -106.3967 179.7833 -0.191 -0.2499 179.7759 0.1805 -179.9023 -179.8443 0.0729 -178.4231 -57.5693 60.9582 1.8456 122.6995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 309.18190959999976 AuxInfo=1/0/N:16,17,20,10,11,22,15,13,14,12,9,19,18,21,23,1,2,3,8,7,6,5,4/E:(4,5)(8,9)(16,17,18)/CRV:3.3,6.3,12.3,13.3,14.3,19.2,20.2,23.1/rA:42FFFO1NNN2N2CCCCCCCCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s5s9;s6s10;s6s11;s5;s15;s16;s4s5s17;s6s7;s19;s7s8;s8s20;s1s2s3s21;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.168858 0.000000 2.174649 2.174567 0.000000 11.513957 9.961248 10.622056 0.000000 10.679492 9.225275 9.439958 2.354184 0.000000 5.964916 5.151960 5.133067 6.203832 5.164227 0.000000 3.606316 2.910994 2.894013 8.134809 7.163985 2.395108 0.000000 2.640897 3.390995 3.377850 10.001395 9.256762 4.161623 2.409898 0.000000 8.682541 7.539177 7.505525 4.060133 2.451599 2.895116 5.083694 7.055205 0.000000 8.357162 7.571856 7.358733 5.134621 3.802121 2.462287 4.809821 6.404362 1.531767 0.000000 7.841065 6.475700 6.819861 3.908351 2.926138 2.463499 4.331330 6.384095 1.532150 2.501671 0.000000 10.140792 8.921818 9.005045 2.997079 1.446767 4.307825 6.543628 8.453050 1.526775 2.518857 2.518946 0.000000 6.967821 6.386204 5.978307 6.336654 4.982826 1.466447 3.521703 5.042364 2.531838 1.528657 2.929483 3.882543 0.000000 6.343214 5.044092 5.302752 5.393339 4.350259 1.469186 2.836929 5.019461 2.528702 2.927138 1.527757 3.880115 2.494174 0.000000 10.987094 9.485604 9.513118 3.545565 1.443664 5.777548 7.565781 9.805748 3.127209 4.531788 3.689146 2.523085 5.526117 4.856721 0.000000 11.441878 9.734077 9.989180 3.551781 2.318236 6.642360 8.188273 10.490740 4.267235 5.767300 4.361072 3.702288 6.660402 5.487676 1.515504 0.000000 12.054263 10.324763 10.808549 2.424280 2.334843 7.058838 8.751456 10.931966 4.650304 6.076211 4.620353 3.743440 7.143263 5.955259 2.393497 1.523974 0.000000 11.319624 9.731869 10.218249 1.221909 1.392926 5.995725 7.896705 9.940893 3.569666 4.864701 3.594249 2.523824 6.036045 5.069258 2.361216 2.380765 1.510778 0.000000 4.693860 4.187176 4.168300 7.437870 6.529680 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2.147656 2.157267 2.758535 2.761442 2.843459 4.053680 4.783198 3.992001 4.560963 5.552260 6.475556 6.819558 7.370565 0.000000 8.615707 7.868540 7.867680 4.917110 4.083672 2.769647 5.133647 6.476527 2.164586 1.097993 2.780334 2.737157 2.153779 3.338685 5.081076 6.227797 6.278388 4.913596 3.922175 4.170425 6.223446 5.542487 7.537026 3.051554 0.000000 9.120940 8.457570 8.035576 5.624965 4.103768 3.402609 5.645706 7.145791 2.168736 1.096505 3.460024 2.765815 2.155452 3.920255 4.683091 6.071330 6.437694 5.278545 4.586159 4.988847 6.782244 6.316266 7.996713 2.466945 1.763337 0.000000 8.275070 6.689018 7.152579 3.560333 2.611173 3.394808 4.917148 7.097948 2.181890 3.467218 1.095719 2.786518 3.922072 2.139975 3.184361 3.530934 3.844451 3.080909 4.548436 5.646263 6.211447 6.807663 6.966273 2.493728 3.793185 4.315255 0.000000 8.092238 6.770441 7.342407 3.554168 3.247155 2.768902 4.666555 6.453502 2.165246 2.779691 1.098124 2.738584 3.337697 2.154515 4.313902 4.894383 4.816999 3.599327 3.902838 4.656868 5.860880 5.891848 6.899823 3.059496 2.607354 3.786069 1.763691 0.000000 10.813198 9.711855 9.599361 3.729617 2.064117 4.935816 7.211935 9.064121 2.173414 2.775312 3.477714 1.095967 4.204629 4.693820 2.743573 4.119253 4.255513 3.199848 6.321229 6.970720 8.495194 8.341684 9.564849 2.495197 3.087579 2.570349 3.784138 3.757734 0.000000 10.349788 9.166813 9.420774 2.602424 2.079547 4.492328 6.782194 8.506505 2.170404 2.763435 2.792833 1.096202 4.177138 4.195622 3.413086 4.379110 4.056340 2.612528 5.822133 6.374553 8.017261 7.733846 9.144949 3.071937 2.525304 3.111941 3.174928 2.560149 1.768250 0.000000 6.952959 6.395339 5.674918 6.864892 5.202433 2.100791 3.640111 5.311137 2.839909 2.165982 3.386160 4.239682 1.097217 2.818101 5.459702 6.623433 7.324987 6.382450 2.924234 3.680974 4.748333 4.815665 5.811112 2.620735 3.062217 2.457024 4.205464 4.053491 4.432089 4.768122 0.000000 7.012507 6.750498 6.240898 7.105206 5.880024 2.131084 3.841131 4.840991 3.464305 2.141018 3.901071 4.654224 1.095971 3.435876 6.492866 7.679967 8.094508 6.908614 2.659257 2.719706 4.713392 3.948378 6.055716 3.758425 2.424550 2.475747 4.941298 4.117330 4.856216 4.802211 1.763047 0.000000 5.911868 4.407643 5.097522 5.624770 4.957146 2.121906 2.700860 4.786941 3.461057 3.892381 2.138732 4.651383 3.427392 1.097267 5.516883 5.904829 6.255126 5.430421 2.606176 3.785046 3.882402 4.693863 4.659758 3.768301 4.107707 4.934702 2.459885 2.416673 5.568610 4.825730 3.817650 4.239352 0.000000 6.271777 4.924700 4.894094 5.925849 4.546367 2.108630 2.922986 5.289943 2.840993 3.389440 2.167276 4.239804 2.826864 1.097168 4.719917 5.329874 6.063064 5.392988 2.906378 4.252447 4.249710 5.237231 4.926757 2.628945 4.058637 4.209087 2.442424 3.063865 4.939378 4.787744 2.711357 3.828822 1.771284 0.000000 10.209944 8.764534 8.628766 4.351569 2.113144 5.213007 6.850153 9.135184 2.817003 4.186048 3.409948 2.763580 4.943524 4.302892 1.091989 2.168356 3.324049 3.223314 6.494819 7.603894 8.189016 8.830651 8.855313 2.192503 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-0.0496 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.18190959999976 AuxInfo=1/0/N:16,17,20,10,11,22,15,13,14,12,9,19,18,21,23,1,2,3,8,7,6,5,4/E:(4,5)(8,9)(16,17,18)/CRV:3.3,6.3,12.3,13.3,14.3,19.2,20.2,23.1/rA:42FFFO1NNN2N2CCCCCCCCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s5s9;s6s10;s6s11;s5;s15;s16;s4s5s17;s6s7;s19;s7s8;s8s20;s1s2s3s21;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.262818 0.000000 2.263613 2.269401 0.000000 9.913384 7.872090 9.096324 0.000000 10.292378 8.458260 9.152224 2.359295 0.000000 5.980048 5.023281 5.052165 6.047529 5.308139 0.000000 3.645666 2.875640 2.901217 7.129877 6.990716 2.350761 0.000000 2.709152 3.468828 3.440399 9.126302 9.146697 4.217944 2.440813 0.000000 8.531301 7.050062 7.467648 3.931081 2.527572 2.940509 4.977328 7.001993 0.000000 8.242537 7.073527 7.469645 4.997360 3.870298 2.493032 4.696845 6.312126 1.548735 0.000000 7.340716 5.686304 6.192136 3.761634 3.058748 2.493744 3.949011 6.192143 1.547014 2.529836 0.000000 9.665556 8.014177 8.715049 2.914205 1.465303 4.370063 6.250282 8.216310 1.550354 2.543176 2.569451 0.000000 7.302030 6.450204 6.469852 6.191428 5.081605 1.476451 3.746857 5.239550 2.556293 1.547143 2.944635 3.924062 0.000000 6.292884 4.927088 4.977241 5.260539 4.501139 1.485973 2.781026 5.104801 2.553229 2.947298 1.543031 3.938011 2.486897 0.000000 11.281033 9.489026 9.928571 3.611688 1.476215 6.113134 7.906060 10.144518 3.340121 4.707424 3.994118 2.589190 5.776584 5.216912 0.000000 11.699872 9.755624 10.253477 3.669982 2.379244 7.063391 8.558452 10.894584 4.515943 5.996583 4.732783 3.798423 6.979254 5.943298 1.557197 0.000000 11.471911 9.406332 10.236309 2.514211 2.367412 7.243398 8.530418 10.786977 4.753818 6.169539 4.774399 3.778614 7.282056 6.161974 2.453621 1.550278 0.000000 10.398238 8.394559 9.344117 1.263624 1.395751 6.048092 7.383241 9.532538 3.575396 4.871427 3.632604 2.507747 6.062778 5.134986 2.403324 2.443004 1.536902 0.000000 4.784993 4.176605 4.190646 6.944102 6.523365 1.376776 1.380969 2.843385 4.235134 3.623940 3.601341 5.569055 2.522620 2.499241 7.419540 8.296063 8.357184 7.119996 0.000000 4.977485 4.913329 4.903789 7.973670 7.559935 2.493093 2.426346 2.450094 5.175408 4.185620 4.823529 6.434337 3.023029 3.852600 8.482274 9.483925 9.529106 8.211796 1.440713 0.000000 2.449435 2.434616 2.432978 8.220803 8.266644 3.577682 1.350818 1.357529 6.268410 5.856031 5.252035 7.493719 4.857585 4.131575 9.231042 9.855755 9.752467 8.584008 2.336990 2.697634 0.000000 4.085777 4.575105 4.549559 8.964149 8.776358 3.727091 2.756610 1.377341 6.472854 5.536095 5.951272 7.691440 4.417711 4.927209 9.752774 10.672777 10.633818 9.312418 2.433536 1.399837 2.286286 0.000000 1.399694 1.416976 1.418935 8.697911 8.965829 4.764674 2.417273 2.464264 7.232009 7.061178 5.999281 8.388428 6.158562 4.936723 9.914409 10.328392 10.153132 9.106381 3.699996 4.224124 1.527133 3.695165 0.000000 9.035197 7.633694 7.758286 4.638132 2.780920 3.308117 5.430527 7.515449 1.113705 2.165513 2.170800 2.180099 2.798253 2.798854 3.074412 4.313634 4.910889 4.011225 4.681507 5.638055 6.757667 6.971794 7.705308 0.000000 7.986060 6.786401 7.486012 4.755897 4.145888 2.792249 4.642927 6.054742 2.183743 1.108070 2.816707 2.757127 2.178433 3.368597 5.230946 6.433122 6.342423 4.906845 3.626469 4.053581 5.679165 5.291224 6.881781 3.085663 0.000000 9.230333 8.152168 8.477746 5.537314 4.159953 3.436415 5.695911 7.156147 2.198753 1.107990 3.500531 2.801658 2.173301 3.944017 4.803819 6.242092 6.525904 5.298141 4.527438 4.878185 6.814871 6.245224 8.081403 2.493423 1.786991 0.000000 7.815340 6.002428 6.473374 3.457528 2.750753 3.439649 4.620741 6.977280 2.190736 3.496127 1.105802 2.833266 3.941312 2.171098 3.512261 3.944850 4.028548 3.140901 4.499461 5.807061 5.911281 6.874443 6.441662 2.497842 3.834814 4.353291 0.000000 7.008896 5.248136 6.148080 3.350632 3.354900 2.800562 3.851321 5.931284 2.183243 2.822355 1.107068 2.780081 3.372264 2.180851 4.561262 5.205382 4.913601 3.602927 3.611096 4.747582 5.028929 5.752878 5.734327 3.089511 2.657514 3.844878 1.776995 0.000000 10.504506 8.964103 9.593436 3.728016 2.111464 4.959120 7.019855 8.858357 2.187610 2.737944 3.523238 1.110544 4.197036 4.734799 2.796615 4.210004 4.345145 3.245302 6.178740 6.880267 8.248217 8.190079 9.251341 2.529806 3.031777 2.534559 3.850539 3.786195 0.000000 9.397484 7.700072 8.670509 2.425739 2.069992 4.528864 6.169123 7.993176 2.185352 2.808455 2.803262 1.107178 4.225157 4.220125 3.442163 4.422527 4.012193 2.531840 5.548821 6.343825 7.316753 7.505542 8.184863 3.096799 2.564610 3.194580 3.177000 2.556581 1.795788 0.000000 7.870491 7.086797 6.798412 6.713872 5.268424 2.111443 4.322127 5.878009 2.836090 2.182115 3.360643 4.260487 1.111229 2.768038 5.685842 6.911800 7.445931 6.385832 3.195129 3.718740 5.457277 5.080285 6.699777 2.620730 3.092551 2.480202 4.172575 4.056516 4.427083 4.802571 0.000000 7.323947 6.749562 6.768230 6.988886 5.993785 2.128386 4.008038 4.981742 3.509462 2.184541 3.939260 4.721127 1.100010 3.434519 6.731475 7.990161 8.241499 6.957399 2.639990 2.564553 4.892703 3.934438 6.326023 3.804201 2.490207 2.511233 4.981093 4.186849 4.858007 4.894072 1.780659 0.000000 5.450912 3.959024 4.040536 5.561106 5.171219 2.101110 2.240882 4.680578 3.517562 3.931368 2.201087 4.759057 3.408275 1.099471 5.935759 6.444344 6.536542 5.570065 2.546061 3.986684 3.521048 4.803246 4.061192 3.822790 4.166559 4.974922 2.550601 2.501011 5.654977 4.899206 3.746642 4.221045 0.000000 6.900229 5.672133 5.329489 5.836707 4.694821 2.115272 3.477534 5.747740 2.838492 3.364081 2.185984 4.279809 2.767013 1.111146 5.099964 5.826409 6.315321 5.482381 3.171164 4.439904 4.790327 5.540422 5.544539 2.627254 4.054632 4.174842 2.489258 3.098559 4.964574 4.803230 2.583333 3.762467 1.792976 0.000000 10.964123 9.295764 9.490372 4.399258 2.141577 5.648719 7.517030 9.773045 3.090328 4.434497 3.782510 2.855798 5.279341 4.749351 1.105378 2.224174 3.373511 3.256484 6.994891 8.064162 8.864389 9.359369 9.582924 2.481576 5.156684 4.518721 3.340391 4.575344 3.037371 3.874350 5.005907 6.267336 5.531411 4.427082 0.000000 12.189843 10.440077 10.904328 4.161521 2.135485 6.817796 8.748967 10.902397 3.934001 5.092735 4.851955 2.967360 6.276675 6.081249 1.110761 2.223300 3.009548 3.022286 8.142663 9.095171 10.068426 10.406027 10.838280 3.659079 5.598932 4.957291 4.514752 5.365089 2.759669 3.787584 6.163214 7.140205 6.878703 5.963267 1.790706 0.000000 11.186961 9.255483 9.603631 4.102675 2.902920 6.819171 8.148246 10.547738 4.596452 6.134184 4.539972 4.226360 6.906726 5.560806 2.190898 1.104094 2.188669 2.974523 8.012221 9.283570 9.436663 10.425364 9.805194 4.298871 6.638408 6.504589 3.601967 5.114353 4.790195 4.882195 6.774551 7.970607 5.951219 5.341613 2.395936 3.074748 0.000000 12.775269 10.836196 11.280747 4.572834 3.303377 8.064051 9.618202 11.959022 5.457228 6.892410 5.791472 4.677232 7.892129 6.963208 2.217034 1.102152 2.227302 3.368382 9.326204 10.494588 10.924951 11.709512 11.398556 5.151687 7.369333 7.020180 5.017598 6.291224 4.903401 5.331149 7.745507 8.888273 7.489179 6.764037 2.804918 2.433605 1.784408 0.000000 11.279220 9.137590 10.019374 2.796509 3.210205 7.565081 8.579942 10.856791 5.362666 6.806446 5.074063 4.561472 7.803690 6.373409 3.380311 2.236317 1.101681 2.178671 8.583560 9.826751 9.747477 10.842818 9.983035 5.557501 6.931238 7.292285 4.204438 5.136270 5.268780 4.687331 7.999571 8.787993 6.568658 6.558219 4.151488 4.056039 2.420062 2.844346 0.000000 12.408970 10.331917 11.259450 2.916331 2.996284 8.122491 9.471425 11.666449 5.502327 6.819592 5.687078 4.311421 8.052099 7.131219 3.010519 2.221288 1.106504 2.157185 9.239388 10.346004 10.678473 11.463303 11.111977 5.692215 6.924140 7.060301 5.036991 5.745277 4.684080 4.447824 8.242427 8.957500 7.545597 7.315215 4.052041 3.191732 3.075575 2.455492 1.778613 0.000000 6.030254 5.976654 5.964399 8.174618 7.585309 2.820160 3.433646 3.418134 5.137796 3.907070 5.114305 6.340515 2.778368 4.298189 8.462416 9.600761 9.703881 8.357685 2.229937 1.091319 3.788013 2.154889 5.314867 5.558928 3.808909 4.380662 6.161448 5.100418 6.614758 6.291623 3.443067 1.970156 4.669850 4.794854 8.033926 8.958302 9.494546 10.566820 10.114822 10.458586 0.000000 4.688477 5.475423 5.439891 9.828765 9.635224 4.648759 3.851138 2.098976 7.298254 6.215207 6.909497 8.471449 5.118323 5.936066 10.619246 11.606878 11.562897 10.202702 3.439017 2.170759 3.272064 1.095026 4.558742 7.797503 5.923903 6.801417 7.873621 6.690445 8.880012 8.257169 5.760486 4.444562 5.877549 6.519656 10.229287 11.210476 11.405639 12.631478 11.813832 12.354668 2.488046 0.000000 0.4800064 0.0991696 0.0886240 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= 257 257 257 257 257 MxSgAt= 42 MxSgA2= 42. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15576 NPrTT= 79941 LenC2= 12603 LenP2D= 39561. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 1.52D-03 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 256 256 256 256 256 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1174.91323483248 -1174.93091422639 -0.017679393909 -1172.84805434476 2.082859881631 -1175.11791787286 -2.269863528097 -1175.24396498085 -0.126047107997 -1175.07783118426 0.166133796590 -1175.31390354966 -0.236072365401 -1175.33447513444 -0.020571584773 -1175.33480390490 -0.000328770465 -1175.33498274855 -0.000178843647 -1175.33502205883 -0.000039310283 -1175.33503266954 -0.000010610713 -1175.33505588751 -0.000023217966 -1175.33507545415 -0.000019566643 -1175.33507962603 -0.000004171881 -1175.33507893816 0.000000687878 -1175.33508187555 -0.000002937390 -1175.33508140576 0.000000469782 -1175.33508195854 -0.000000552776 -1175.33508196720 -0.000000008664 -1175.33508196771 -0.000000000505 -1175.33508196778 -0.000000000072 -1175.33508196789 -0.000000000113 -1175.33508197 23 1.171501436624e+03 -6.650567322189e+03 2.355063740381e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 237322 IEndB= 237322 NGot= 402653184 MDV= 402504595 LenX= 402504595 LenY= 402432330 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. 2.10625394e+00 -1.34065377e+00 -1.57586117e+00 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 9 9 9 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.034353490 -0.010677866 0.007930198 0.021152946 0.026931489 0.028155425 0.008111378 0.009106404 -0.043578014 -0.006750066 -0.034470977 0.049810028 -0.001710587 -0.004982425 0.018021372 -0.012484419 0.007455115 0.012709691 0.007603407 0.010302261 0.000924694 -0.016619485 0.009349881 -0.000784696 -0.004561882 -0.004554689 0.005705289 0.001613654 -0.001116044 -0.001536132 -0.002415568 0.000054073 -0.001181156 0.003464590 0.001409347 -0.000971973 0.006173539 -0.007048330 0.004755496 0.003847828 0.003380590 -0.003053442 0.000197794 -0.001194277 -0.010825177 0.005167003 0.016803996 -0.002789737 -0.000258843 0.011446640 -0.002764064 0.003716045 0.018703685 -0.035480033 0.026229863 0.003520616 -0.010893275 -0.004777083 -0.016046098 -0.000415683 0.005810973 -0.010397641 0.006468767 -0.012002377 -0.018058590 0.005075410 -0.005287969 -0.004979103 0.002720487 -0.000070976 0.004375556 -0.008063892 0.000320223 -0.002757581 0.005953246 0.002100128 -0.004173936 -0.006074948 0.004155020 0.004826472 0.000324999 0.001207055 -0.003488284 0.004889179 0.001072424 -0.008354265 -0.007481671 0.000953237 -0.001145922 0.006696669 -0.000016383 0.004563745 -0.010406000 -0.006929099 -0.001974279 0.001879671 -0.007348673 -0.000135961 0.000399342 0.000210982 0.008191586 -0.006568653 -0.005311393 -0.000689448 -0.006590795 0.005747701 -0.001243665 -0.011553411 -0.003887641 0.003567542 0.000217612 0.002732706 0.003190502 -0.004595401 0.003937857 0.000798894 0.006296066 0.007884436 -0.000641573 0.001975838 0.004444406 -0.003496661 0.001507942 -0.003069260 -0.006350782 0.003190732 0.049810028 0.011245729 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1175.36801883943 -1175.36808336049 -0.000064521058 -1175.36808336355 -0.000000003061 -1175.36808366824 -0.000000304689 -1175.36808382594 -0.000000157699 -1175.36808384337 -0.000000017428 -1175.36808384484 -0.000000001469 -1175.36808384509 -0.000000000250 -1175.36808384511 -0.000000000021 -1175.36808385 9 1.169968701052e+03 -6.621729103630e+03 2.341847521782e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 237322 IEndB= 237322 NGot= 402653184 MDV= 402504595 LenX= 402504595 LenY= 402432330 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 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 -24.291276 -24.287999 -24.287959 -18.732961 -14.052903 -14.036210 -14.018881 -14.013921 -10.140940 -10.009806 -9.997322 -9.996700 -9.962288 -9.961276 -9.952752 -9.943344 -9.939497 -9.937017 -9.925803 -9.922227 -9.921462 -9.914323 -9.906233 -1.176153 -1.099909 -1.095292 -0.947307 -0.936531 -0.894546 -0.871582 -0.826100 -0.769186 -0.746728 -0.726164 -0.712604 -0.664900 -0.664339 -0.661269 -0.620454 -0.603384 -0.579666 -0.571670 -0.561189 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0.363411 0.368432 0.376238 0.378853 0.384793 0.396492 0.400616 0.406904 0.410741 0.415938 0.418455 0.422061 0.436085 0.443307 0.448329 0.458974 0.472316 0.476275 0.486737 0.495028 0.519468 0.521059 0.533657 0.538734 0.545875 0.564238 0.573021 0.589266 0.590972 0.616034 0.624580 0.656875 0.683756 0.687872 0.710504 0.718488 0.724315 0.747157 0.755416 0.776866 0.785971 0.804214 0.808841 0.812555 0.826200 0.838083 0.848787 0.851926 0.862798 0.867339 0.887030 0.904615 0.913072 0.919732 0.933215 0.938021 0.954299 0.971935 0.974277 0.979495 0.991421 1.010754 1.014490 1.022998 1.034475 1.054470 1.067282 1.073954 1.082573 1.092729 1.100743 1.113898 1.149063 1.154818 1.160270 1.166510 1.179769 1.187728 1.200622 1.211859 1.220879 1.230530 1.270541 1.296268 1.347337 1.366763 1.411155 1.438694 1.452991 1.477184 1.530216 1.544978 1.712504 1.781229 1.896134 2.214620 22.273534 22.390527 22.401581 22.464694 22.489922 22.514820 22.519000 22.568710 22.572637 22.592669 22.629909 22.647462 22.659691 22.667656 22.677880 31.495007 31.498119 31.510412 31.559338 41.571129 52.909698 52.954037 53.077400 37.166314 37.166888 37.167143 29.117541 22.045966 22.045933 22.044716 22.045684 15.964822 15.957005 15.957770 15.954568 15.955361 15.957784 15.958877 15.957681 15.957447 15.954089 15.958440 15.957005 15.957938 15.956092 15.956769 3.292669 3.872499 3.877031 2.395847 1.823301 1.862794 2.069941 2.057280 1.479644 1.638270 1.561343 1.472206 1.983234 1.769636 1.607264 1.682570 1.724458 1.811024 1.881241 1.471703 1.466249 1.620766 1.954341 2.690692 1.474110 2.016638 1.635368 1.101493 1.264448 1.294677 1.210458 1.304521 1.181350 1.409059 1.327424 1.276236 1.443684 1.306820 1.345460 1.340056 3.071293 3.020749 1.430233 1.446503 1.971680 2.830220 2.858493 2.092140 2.685101 1.308360 1.326728 3.508514 1.357224 1.376419 1.350879 1.285773 1.449406 1.476850 1.997468 1.946253 1.928250 1.793936 2.312245 1.792398 1.920776 2.099087 2.213694 3.146944 1.213222 1.375132 1.204678 4.064318 1.454481 1.547521 1.279959 1.333024 1.386502 1.170473 1.649000 2.405852 1.393103 1.412749 1.386086 1.164873 1.400820 1.258814 1.496834 1.450900 1.400194 1.592929 1.566646 1.441731 1.343260 1.562309 1.332948 1.430191 1.800218 1.333087 1.190455 1.566480 1.408205 1.440492 1.442621 1.558232 1.597503 1.304163 1.878738 1.835040 1.563379 1.692531 1.344036 1.469505 1.802073 1.800195 1.846088 1.889495 1.707157 1.664849 1.801440 1.779260 1.823550 1.813066 1.694512 1.832748 2.116547 1.733923 2.154327 1.721905 1.296025 2.162495 2.272653 1.690686 1.916123 2.220097 1.879488 2.470680 2.237128 2.162201 3.030786 2.081556 2.390032 2.373775 1.920553 2.086606 2.536530 2.161052 2.074164 3.213723 1.998157 2.638975 2.668037 2.283232 2.197879 2.283444 2.666167 1.869157 2.235065 2.046982 2.101251 2.013405 2.225888 2.554379 2.351974 2.637120 2.531258 2.961449 2.492415 2.750585 2.659629 2.696041 2.608601 2.852775 2.834875 2.692643 2.789602 2.896148 2.909747 3.153394 2.935879 2.962146 2.937871 2.954493 2.977706 2.792347 3.287208 2.928185 2.881860 2.823794 3.050679 3.070174 2.992374 2.823273 2.744814 2.846116 2.767117 2.958915 3.289478 2.665991 3.074788 2.744711 2.785387 2.772324 2.924128 3.115847 2.848381 2.788551 3.004846 2.831781 2.811114 2.807964 3.018766 3.163537 3.568818 3.372066 3.562714 3.204405 3.470546 4.182303 5.158016 6.288669 6.379962 6.476435 57.402565 57.410568 57.407292 57.414428 57.386668 57.399359 57.408995 57.412302 57.402093 57.396371 57.392453 57.373924 57.379115 57.384363 57.390049 80.072882 80.073310 80.070344 80.070533 105.843630 135.443412 135.436510 135.432036 1.169968701052D+03 PT8060S Wed Jul 5 00:33:00 2017 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 F F F O N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.126800 -0.141128 -0.141732 -0.219445 -0.124812 -0.145516 0.015336 0.021920 -0.004895 -0.456246 -0.426433 -0.457856 -0.440730 -0.425282 -0.382589 -0.456327 -0.532994 0.162436 0.278137 -0.296596 -0.173915 -0.291267 0.327850 0.214928 0.220921 0.207680 0.222905 0.224337 0.220076 0.260879 0.230444 0.229232 0.243527 0.220123 0.229169 0.229565 0.230123 0.236565 0.256401 0.246057 0.255658 0.260294 0.00000 -14.03621 -14.01888 -14.01392 -10.14094 -10.00981 -9.99732 -9.99670 -9.96229 -9.96128 -9.95275 -9.94334 -9.93950 -9.93702 -9.92580 -9.92223 -9.92146 -9.91432 -9.90623 -1.17615 -1.09991 -1.09529 -0.94731 -0.93653 -0.89455 -0.87158 -0.82610 -0.76919 -0.74673 -0.72616 -0.71260 -0.66490 -0.66434 -0.66127 -0.62045 -0.60338 -0.57967 -0.57167 -0.56119 -0.53710 -0.51395 -0.50593 -0.50332 -0.49601 -0.48237 -0.47545 -0.45943 -0.45200 -0.44153 -0.42869 -0.42774 -0.42453 -0.40646 -0.39877 -0.39643 -0.39120 -0.38724 -0.38352 -0.37700 -0.37367 -0.37322 -0.35599 -0.35203 -0.34693 -0.34345 -0.34268 -0.33812 -0.33660 -0.32999 -0.32991 -0.32814 -0.32190 -0.30556 -0.30336 -0.29723 -0.29501 -0.28068 -0.26031 -0.21491 -0.21109 -0.20740 -0.20316 -0.08987 -0.06601 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1.03448 1.05447 1.06728 1.07395 1.08257 1.09273 1.10074 1.11390 1.14906 1.15482 1.16027 1.16651 1.17977 1.18773 1.20062 1.21186 1.22088 1.23053 1.27054 1.29627 1.34734 1.36676 1.41115 1.43869 1.45299 1.47718 1.53022 1.54498 1.71250 1.78123 1.89613 2.21462 22.27353 22.39053 22.40158 22.46469 22.48992 22.51482 22.51900 22.56871 22.57264 22.59267 22.62991 22.64746 22.65969 22.66766 22.67788 31.49501 31.49812 31.51041 31.55934 41.57113 52.90970 52.95404 53.07740 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 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6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 1.13103 0.86121 1.03364 0.90536 1.13520 1.42100 1.35430 0.33866 0.48993 0.46666 1.13104 0.86124 1.03131 0.91334 1.30228 1.35612 1.24849 0.44208 0.46207 0.41214 1.13104 0.86124 1.03108 0.91374 1.40745 1.26551 1.23373 0.50304 0.41234 0.40437 1.13251 0.85919 0.97245 0.85643 1.11747 1.19875 1.06412 0.37886 0.42037 0.25994 1.15922 0.83107 0.82316 0.68187 1.07480 1.03284 0.96864 0.29091 0.20953 0.07827 1.15914 0.83110 0.81544 0.71290 0.98276 0.96568 1.13804 0.11489 0.08187 0.32169 1.15966 0.83037 0.87971 0.74004 0.97498 1.08919 0.88992 0.04548 0.23554 0.22798 1.15981 0.83024 0.89398 0.75488 1.10351 0.90987 0.90141 0.26391 -0.08694 0.27803 1.17434 0.81412 0.72405 0.55325 0.85681 0.86180 0.89464 -0.00052 -0.00103 0.11458 1.17428 0.81419 0.72184 0.64170 0.86103 0.88869 0.91368 0.06666 0.14630 0.19750 1.17426 0.81420 0.72287 0.63389 0.86190 0.90115 0.90758 0.05472 0.16755 0.16833 1.17430 0.81418 0.72803 0.66616 0.85564 0.82107 0.96639 0.09870 0.10384 0.20177 1.17430 0.81417 0.72902 0.66048 0.87940 0.84889 0.91197 0.08907 0.12394 0.18317 1.17429 0.81417 0.72917 0.66959 0.88935 0.81211 0.94101 0.09157 0.11540 0.19797 1.17433 0.81429 0.73404 0.62516 0.88839 0.89652 0.84429 0.15811 0.12046 0.11030 1.17428 0.81427 0.72426 0.63037 0.92949 0.86870 0.86466 0.23396 0.11313 0.09130 1.17424 0.81421 0.72430 0.65197 0.90695 0.91293 0.86483 0.19276 0.20875 0.07059 1.17459 0.81415 0.79257 0.24062 0.80441 0.82672 0.84065 0.12530 0.12161 0.06444 1.17440 0.81416 0.77864 0.23482 0.85262 0.90518 0.79538 -0.02586 0.02495 0.12677 1.17430 0.81417 0.75050 0.48377 0.89931 0.91461 0.82868 0.04360 0.13497 0.23305 1.17434 0.81425 0.78010 0.33597 0.86821 0.88760 0.81946 0.22287 0.02075 0.20896 1.17446 0.81410 0.77320 0.48626 0.90564 0.90716 0.75851 0.16031 0.10734 0.19836 1.17490 0.81369 0.81959 0.33855 0.71085 0.85693 0.70880 0.07003 0.10452 0.06624 0.51626 0.28827 0.51103 0.26804 0.51258 0.28065 0.51185 0.26789 0.50995 0.25955 0.51338 0.27552 0.50575 0.23836 0.51199 0.26365 0.51846 0.27260 0.50610 0.20120 0.51284 0.28144 0.51672 0.25911 0.51410 0.26138 0.51442 0.25298 0.51357 0.25488 0.50955 0.23565 0.50813 0.24840 0.51357 0.26465 0.51499 0.23407 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 F F F O N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.136988 -0.160115 -0.163545 -0.260086 -0.150298 -0.123515 -0.072867 -0.008699 0.007952 -0.425859 -0.406452 -0.430077 -0.414406 -0.434625 -0.365902 -0.444430 -0.521552 0.194953 0.318932 -0.276948 -0.132510 -0.285336 0.335899 0.195469 0.220933 0.206770 0.220263 0.230497 0.211099 0.255893 0.224365 0.208940 0.292698 0.205722 0.224171 0.224521 0.232594 0.231546 0.254802 0.243470 0.221780 0.250939 0.00000 2.98752880e+00 -1.90884262e+00 -2.79261299e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.5935 -4.8518 -7.0981 11.4710 -146.9449 -124.3434 -144.4899 16.0100 -8.6437 -2.0484 -8.3522 14.2493 -5.8971 16.0100 -8.6437 -2.0484 236.7409 -36.0458 -84.7125 -3.9557 -23.0148 -130.3601 -35.5347 -11.7434 -26.9174 -2.8426 -11682.3106 -1773.7228 -1073.1444 72.3303 395.3288 -161.7101 -234.0672 326.3192 -282.0441 -2136.6580 -2330.5076 -490.8686 -132.8442 154.8571 -125.2948 0 -1175.3680838 8.44E-9 2.101E-5 -6.2096311,10.5940044,-4.3843733,11.9030628,-6.4263429,-1.5229696 C01 [X(C15H19F3N4O1)] 2.9875288 -1.9088426 -2.792613 @ -0.000045578 0.000002262 0.000034208 0.000002744 0.000006226 -0.000006570 -0.000014069 0.000046910 -0.000055619 -0.000033977 -0.000015210 0.000073937 -0.000015567 -0.000017237 -0.000000609 -0.000035456 0.000059178 0.000027830 -0.000028533 0.000006563 0.000000767 -0.000008614 0.000021899 -0.000008612 -0.000013816 0.000020785 -0.000022997 0.000010427 -0.000023632 0.000012239 0.000021064 0.000000450 0.000013412 0.000021182 -0.000010585 0.000004694 -0.000000276 -0.000018442 -0.000030127 -0.000003150 -0.000019214 0.000029486 0.000000026 0.000017468 -0.000005937 0.000015530 0.000004778 0.000017282 -0.000011450 -0.000003493 -0.000034889 0.000050276 -0.000005579 -0.000069434 0.000038021 -0.000032521 -0.000005430 0.000001450 -0.000010228 -0.000005985 0.000004509 0.000001401 0.000018272 0.000004124 0.000014467 -0.000009524 0.000076597 -0.000037420 0.000037037 0.000002725 0.000002427 0.000008217 -0.000004890 0.000003675 -0.000005448 -0.000009410 0.000006930 -0.000009112 -0.000005979 -0.000005609 0.000001080 -0.000003861 -0.000006488 -0.000012528 -0.000001747 -0.000005021 0.000004164 -0.000007004 0.000001922 -0.000004251 -0.000019722 0.000018986 0.000003715 0.000017918 0.000003716 0.000004148 0.000013693 0.000001705 -0.000020144 -0.000010297 0.000010233 -0.000002629 0.000002363 -0.000008881 0.000000518 0.000006281 -0.000001631 0.000003676 -0.000003490 -0.000010473 0.000007917 -0.000002593 -0.000012338 0.000000880 0.000013373 -0.000008940 0.000013843 0.000005084 -0.000011551 0.000002681 -0.000032401 0.000010802 -0.000009478 0.000004492 0.000001711 -0.000000682 309.18190959999976 AuxInfo=1/0/N:16,17,20,10,11,22,15,13,14,12,9,19,18,21,23,1,2,3,8,7,6,5,4/E:(4,5)(8,9)(16,17,18)/CRV:3.3,6.3,12.3,13.3,14.3,19.2,20.2,23.1/rA:42FFFO1NNN2N2CCCCCCCCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s5s9;s6s10;s6s11;s5;s15;s16;s4s5s17;s6s7;s19;s7s8;s8s20;s1s2s3s21;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000129930 EM64L-G09RevD.01 5-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C15H19F3N4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 309.18190959999976 0 1 AuxInfo=1/0/N:16,17,20,10,11,22,15,13,14,12,9,19,18,21,23,1,2,3,8,7,6,5,4/E:(4,5)(8,9)(16,17,18)/CRV:3.3,6.3,12.3,13.3,14.3,19.2,20.2,23.1/rA:42FFFO1NNN2N2CCCCCCCCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s5s9;s6s10;s6s11;s5;s15;s16;s4s5s17;s6s7;s19;s7s8;s8s20;s1s2s3s21;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13009.inp" -scrdir="/scratch/" chk=000129930-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 000129930 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 19 19 19 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000711 0.000113 0.079753 0.026414 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.608461e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1934.5448097332 268 628 268 86 86 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.18190959999976 AuxInfo=1/0/N:16,17,20,10,11,22,15,13,14,12,9,19,18,21,23,1,2,3,8,7,6,5,4/E:(4,5)(8,9)(16,17,18)/CRV:3.3,6.3,12.3,13.3,14.3,19.2,20.2,23.1/rA:42FFFO1NNN2N2CCCCCCCCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s5s9;s6s10;s6s11;s5;s15;s16;s4s5s17;s6s7;s19;s7s8;s8s20;s1s2s3s21;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.262819 0.000000 2.263612 2.269400 0.000000 9.913384 7.872090 9.096324 0.000000 10.292378 8.458260 9.152224 2.359295 0.000000 5.980047 5.023281 5.052164 6.047530 5.308139 0.000000 3.645666 2.875640 2.901217 7.129877 6.990716 2.350761 0.000000 2.709152 3.468828 3.440398 9.126303 9.146698 4.217944 2.440813 0.000000 8.531301 7.050062 7.467649 3.931081 2.527572 2.940509 4.977329 7.001993 0.000000 8.242537 7.073527 7.469646 4.997360 3.870298 2.493032 4.696846 6.312126 1.548735 0.000000 7.340715 5.686304 6.192136 3.761634 3.058747 2.493745 3.949011 6.192143 1.547014 2.529837 0.000000 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2.170801 2.180098 2.798252 2.798853 3.074412 4.313635 4.910889 4.011225 4.681507 5.638055 6.757666 6.971793 7.705307 0.000000 7.986060 6.786401 7.486013 4.755898 4.145888 2.792250 4.642927 6.054743 2.183743 1.108070 2.816707 2.757127 2.178433 3.368596 5.230946 6.433122 6.342423 4.906846 3.626469 4.053582 5.679165 5.291224 6.881781 3.085662 0.000000 9.230333 8.152168 8.477746 5.537314 4.159953 3.436416 5.695911 7.156147 2.198753 1.107990 3.500531 2.801658 2.173300 3.944016 4.803819 6.242092 6.525904 5.298141 4.527438 4.878185 6.814871 6.245224 8.081403 2.493422 1.786992 0.000000 7.815340 6.002428 6.473375 3.457527 2.750752 3.439649 4.620742 6.977280 2.190736 3.496127 1.105801 2.833266 3.941312 2.171097 3.512261 3.944851 4.028548 3.140901 4.499461 5.807061 5.911280 6.874443 6.441662 2.497842 3.834813 4.353291 0.000000 7.008896 5.248136 6.148081 3.350632 3.354900 2.800563 3.851321 5.931285 2.183242 2.822355 1.107067 2.780081 3.372263 2.180851 4.561262 5.205382 4.913601 3.602928 3.611096 4.747582 5.028928 5.752878 5.734327 3.089510 2.657514 3.844878 1.776994 0.000000 10.504506 8.964102 9.593436 3.728016 2.111464 4.959120 7.019854 8.858358 2.187609 2.737944 3.523238 1.110544 4.197035 4.734799 2.796615 4.210004 4.345145 3.245303 6.178739 6.880267 8.248216 8.190079 9.251341 2.529806 3.031777 2.534559 3.850538 3.786195 0.000000 9.397484 7.700072 8.670509 2.425739 2.069992 4.528864 6.169123 7.993177 2.185351 2.808455 2.803261 1.107178 4.225156 4.220124 3.442163 4.422527 4.012193 2.531841 5.548821 6.343826 7.316753 7.505542 8.184863 3.096799 2.564610 3.194580 3.176999 2.556580 1.795788 0.000000 7.870491 7.086796 6.798412 6.713872 5.268424 2.111443 4.322127 5.878009 2.836090 2.182115 3.360643 4.260487 1.111228 2.768037 5.685842 6.911801 7.445931 6.385833 3.195129 3.718740 5.457277 5.080285 6.699776 2.620730 3.092551 2.480202 4.172575 4.056515 4.427082 4.802571 0.000000 7.323947 6.749563 6.768231 6.988886 5.993785 2.128386 4.008038 4.981743 3.509462 2.184542 3.939260 4.721127 1.100010 3.434519 6.731475 7.990161 8.241499 6.957400 2.639990 2.564553 4.892704 3.934438 6.326023 3.804200 2.490206 2.511233 4.981092 4.186849 4.858007 4.894072 1.780658 0.000000 5.450912 3.959023 4.040536 5.561106 5.171219 2.101110 2.240883 4.680578 3.517562 3.931368 2.201087 4.759057 3.408275 1.099471 5.935759 6.444344 6.536541 5.570066 2.546061 3.986684 3.521048 4.803246 4.061192 3.822790 4.166559 4.974922 2.550601 2.501011 5.654977 4.899206 3.746642 4.221045 0.000000 6.900228 5.672133 5.329490 5.836706 4.694820 2.115271 3.477533 5.747740 2.838492 3.364080 2.185984 4.279809 2.767013 1.111146 5.099964 5.826409 6.315321 5.482381 3.171164 4.439904 4.790326 5.540422 5.544539 2.627254 4.054632 4.174842 2.489259 3.098559 4.964574 4.803229 2.583334 3.762467 1.792976 0.000000 10.964123 9.295764 9.490372 4.399258 2.141577 5.648719 7.517030 9.773045 3.090329 4.434496 3.782510 2.855798 5.279341 4.749351 1.105378 2.224175 3.373512 3.256485 6.994891 8.064162 8.864388 9.359369 9.582924 2.481576 5.156684 4.518721 3.340391 4.575344 3.037370 3.874350 5.005906 6.267336 5.531411 4.427082 0.000000 12.189842 10.440076 10.904329 4.161521 2.135485 6.817796 8.748967 10.902397 3.934001 5.092735 4.851955 2.967360 6.276674 6.081249 1.110761 2.223300 3.009548 3.022286 8.142663 9.095171 10.068426 10.406027 10.838280 3.659079 5.598932 4.957292 4.514752 5.365089 2.759669 3.787584 6.163214 7.140205 6.878703 5.963267 1.790707 0.000000 11.186961 9.255482 9.603632 4.102674 2.902919 6.819171 8.148246 10.547739 4.596453 6.134183 4.539972 4.226360 6.906725 5.560806 2.190898 1.104094 2.188670 2.974523 8.012221 9.283571 9.436663 10.425364 9.805194 4.298872 6.638408 6.504589 3.601968 5.114353 4.790194 4.882194 6.774551 7.970606 5.951219 5.341613 2.395936 3.074748 0.000000 12.775269 10.836196 11.280747 4.572833 3.303377 8.064051 9.618203 11.959022 5.457228 6.892410 5.791472 4.677232 7.892129 6.963208 2.217034 1.102152 2.227302 3.368381 9.326204 10.494589 10.924950 11.709512 11.398556 5.151688 7.369333 7.020180 5.017598 6.291224 4.903401 5.331149 7.745508 8.888273 7.489179 6.764038 2.804919 2.433605 1.784408 0.000000 11.279220 9.137590 10.019374 2.796509 3.210204 7.565081 8.579942 10.856792 5.362666 6.806446 5.074063 4.561472 7.803689 6.373409 3.380311 2.236317 1.101681 2.178670 8.583560 9.826751 9.747476 10.842818 9.983035 5.557502 6.931237 7.292285 4.204438 5.136270 5.268780 4.687330 7.999571 8.787993 6.568658 6.558219 4.151488 4.056039 2.420062 2.844346 0.000000 12.408970 10.331916 11.259450 2.916331 2.996284 8.122491 9.471425 11.666449 5.502326 6.819591 5.687077 4.311421 8.052099 7.131219 3.010518 2.221288 1.106503 2.157184 9.239388 10.346004 10.678472 11.463303 11.111977 5.692215 6.924140 7.060301 5.036991 5.745277 4.684080 4.447824 8.242427 8.957500 7.545596 7.315214 4.052042 3.191732 3.075574 2.455491 1.778612 0.000000 6.030254 5.976654 5.964398 8.174619 7.585309 2.820160 3.433646 3.418134 5.137796 3.907071 5.114306 6.340515 2.778369 4.298189 8.462417 9.600761 9.703881 8.357686 2.229937 1.091319 3.788013 2.154888 5.314866 5.558928 3.808909 4.380663 6.161448 5.100418 6.614758 6.291623 3.443067 1.970157 4.669850 4.794854 8.033926 8.958303 9.494546 10.566820 10.114822 10.458586 0.000000 4.688476 5.475423 5.439891 9.828765 9.635224 4.648759 3.851138 2.098976 7.298254 6.215207 6.909498 8.471449 5.118324 5.936066 10.619247 11.606879 11.562897 10.202702 3.439017 2.170759 3.272065 1.095026 4.558742 7.797502 5.923903 6.801417 7.873621 6.690446 8.880012 8.257169 5.760486 4.444562 5.877549 6.519656 10.229287 11.210477 11.405639 12.631478 11.813832 12.354668 2.488046 0.000000 C15H19F3N4O 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 0 309.18190959999976 AuxInfo=1/0/N:16,17,20,10,11,22,15,13,14,12,9,19,18,21,23,1,2,3,8,7,6,5,4/E:(4,5)(8,9)(16,17,18)/CRV:3.3,6.3,12.3,13.3,14.3,19.2,20.2,23.1/rA:42FFFO1NNN2N2CCCCCCCCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s5s9;s6s10;s6s11;s5;s15;s16;s4s5s17;s6s7;s19;s7s8;s8s20;s1s2s3s21;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4800064 0.0991696 0.0886240 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= 15576 NPrTT= 79941 LenC2= 12603 LenP2D= 39561. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 1.52D-03 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 256 256 256 256 256 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1174.95209235870 -1174.33595912194 0.616133236767 -1175.02747155516 -0.691512433222 -1175.27319462078 -0.245723065625 -1175.30354281285 -0.030348192066 -1175.36523188834 -0.061689075492 -1175.36746428561 -0.002232397272 -1175.36783560372 -0.000371318101 -1175.36794546508 -0.000109861365 -1175.36795477234 -0.000009307261 -1175.36795885883 -0.000004086485 -1175.36796016235 -0.000001303526 -1175.36795947731 0.000000685046 -1175.36796228366 -0.000002806352 -1175.36796238901 -0.000000105350 -1175.36796239278 -0.000000003768 -1175.36796239303 -0.000000000255 -1175.36796239310 -0.000000000070 -1175.36796239311 -0.000000000012 -1175.36796239 19 1.169969306766e+03 -6.621730541205e+03 2.341848462313e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 237766 IEndB= 237766 NGot= 402653184 MDV= 402504151 LenX= 402504151 LenY= 402431886 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652492 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= 690000000 NMat= 129 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= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.57D-14 1.00D-09 XBig12= 3.94D+02 1.29D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.57D-14 1.00D-09 XBig12= 2.25D+02 3.12D+00. 126 vectors produced by pass 2 Test12= 1.57D-14 1.00D-09 XBig12= 7.86D-01 1.08D-01. 126 vectors produced by pass 3 Test12= 1.57D-14 1.00D-09 XBig12= 1.21D-03 3.08D-03. 78 vectors produced by pass 4 Test12= 1.57D-14 1.00D-09 XBig12= 2.32D-07 4.84D-05. 12 vectors produced by pass 5 Test12= 1.57D-14 1.00D-09 XBig12= 1.64D-11 4.58D-07. 3 vectors produced by pass 6 Test12= 1.57D-14 1.00D-09 XBig12= 3.88D-15 9.35D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 597 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 252.624 4.718 185.636 22.480 1.730 141.090 405.372 -10.272 334.768 66.036 -6.346 268.392 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5418.300S Wed Jul 5 00:55:52 2017 -24.29127 -24.28800 -24.28795 -18.73295 -14.05289 -14.03617 -14.01887 -14.01391 -10.14094 -10.00979 -9.99730 -9.99668 -9.96227 -9.96128 -9.95275 -9.94334 -9.93950 -9.93701 -9.92579 -9.92223 -9.92146 -9.91432 -9.90623 -1.17615 -1.09990 -1.09529 -0.94730 -0.93652 -0.89454 -0.87157 -0.82609 -0.76918 -0.74672 -0.72616 -0.71260 -0.66490 -0.66434 -0.66127 -0.62045 -0.60338 -0.57966 -0.57167 -0.56118 -0.53710 -0.51395 -0.50592 -0.50332 -0.49601 -0.48236 -0.47544 -0.45943 -0.45199 -0.44153 -0.42868 -0.42774 -0.42453 -0.40646 -0.39875 -0.39643 -0.39120 -0.38724 -0.38351 -0.37700 -0.37367 -0.37321 -0.35599 -0.35203 -0.34693 -0.34344 -0.34267 -0.33811 -0.33660 -0.32999 -0.32991 -0.32813 -0.32190 -0.30556 -0.30336 -0.29723 -0.29501 -0.28068 -0.26029 -0.21490 -0.21107 -0.20739 -0.20315 -0.08986 -0.06600 -0.02193 0.03963 0.04772 0.05363 0.05992 0.06190 0.06456 0.06802 0.07608 0.08079 0.08573 0.09134 0.10156 0.10624 0.10820 0.11292 0.11850 0.12112 0.12540 0.12934 0.13497 0.14079 0.14630 0.15002 0.15266 0.16086 0.16354 0.16940 0.17383 0.18157 0.18742 0.18921 0.19591 0.20024 0.20561 0.21129 0.22027 0.22590 0.22685 0.23399 0.23952 0.24493 0.25412 0.25754 0.26194 0.26411 0.27446 0.27564 0.28250 0.29157 0.29446 0.30091 0.30881 0.31171 0.31816 0.32578 0.33046 0.33162 0.33480 0.34463 0.34702 0.36342 0.36848 0.37626 0.37886 0.38481 0.39653 0.40063 0.40691 0.41081 0.41599 0.41848 0.42209 0.43611 0.44330 0.44833 0.45902 0.47233 0.47630 0.48675 0.49502 0.51949 0.52108 0.53366 0.53875 0.54590 0.56427 0.57304 0.58927 0.59097 0.61605 0.62461 0.65689 0.68377 0.68790 0.71053 0.71850 0.72436 0.74718 0.75544 0.77690 0.78597 0.80424 0.80886 0.81259 0.82626 0.83809 0.84881 0.85195 0.86280 0.86735 0.88705 0.90464 0.91310 0.91975 0.93322 0.93803 0.95430 0.97195 0.97431 0.97954 0.99143 1.01080 1.01447 1.02299 1.03447 1.05447 1.06730 1.07397 1.08257 1.09275 1.10075 1.11391 1.14907 1.15482 1.16029 1.16651 1.17976 1.18773 1.20062 1.21187 1.22089 1.23053 1.27054 1.29627 1.34736 1.36682 1.41123 1.43873 1.45302 1.47719 1.53021 1.54501 1.71250 1.78120 1.89613 2.21461 22.27354 22.39054 22.40159 22.46470 22.48994 22.51483 22.51901 22.56871 22.57264 22.59267 22.62991 22.64747 22.65970 22.66767 22.67788 31.49503 31.49815 31.51043 31.55935 41.57114 52.90970 52.95404 53.07740 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 F F F O N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.136992 -0.160115 -0.163548 -0.260120 -0.150051 -0.123621 -0.073218 -0.008853 0.008585 -0.426157 -0.406524 -0.430388 -0.414330 -0.434820 -0.366198 -0.444480 -0.521358 0.194926 0.319231 -0.276967 -0.132161 -0.285245 0.335845 0.195312 0.221006 0.206820 0.220265 0.230460 0.211137 0.255966 0.224360 0.208921 0.292768 0.205786 0.224217 0.224580 0.232601 0.231554 0.254754 0.243408 0.221737 0.250910 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 F F F O N N N N C C C C C C C C C C C C C C C -0.136992 -0.160115 -0.163548 -0.260120 -0.150051 -0.123621 -0.073218 -0.008853 0.203896 0.001670 0.044201 0.036715 0.018951 0.063734 0.082599 0.019675 -0.023196 0.194926 0.319231 -0.055231 -0.132161 -0.034335 0.335845 0.00000 -3.15911641e+00 2.88825081e+00 -1.43122130e+00 2.52624170e+02 4.71770449e+00 1.85636251e+02 2.24800206e+01 1.72984770e+00 1.41090324e+02 -14.4344 -13.2054 0.0002 0.0004 0.0010 2.2975 6.5423 14.5359 16.4305 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -14.1053 7.3190 16.1623 30.5210 39.7361 66.7456 94.5675 114.9812 132.3471 138.8550 150.5193 155.9105 181.2428 224.3199 243.3398 262.7232 293.5982 297.3907 315.5623 349.0944 355.7546 376.7552 424.9263 436.3303 452.8277 475.3950 481.3816 490.0896 519.0575 544.1811 553.7783 602.2201 623.5849 630.2198 648.1954 672.4828 684.3271 746.4320 777.2347 778.8858 803.6604 805.1033 825.7597 844.6244 884.0571 900.9677 926.2984 930.1737 936.8569 950.9460 963.3402 973.6024 984.3326 1001.2804 1017.5579 1034.2707 1042.6627 1047.0792 1074.0209 1087.4637 1093.6456 1107.5234 1119.5258 1127.8579 1155.1017 1157.9502 1171.0982 1192.6004 1195.6780 1210.6045 1244.6904 1252.3668 1260.5322 1269.9854 1273.3581 1277.6489 1289.0920 1295.2150 1311.5206 1319.7087 1324.8798 1339.7888 1347.4685 1355.9158 1365.7274 1369.6810 1382.7109 1399.8164 1407.0419 1449.0169 1452.1801 1454.3842 1457.1052 1464.7728 1470.5071 1477.0294 1480.1306 1499.9300 1517.1374 1583.1689 1639.7283 2932.5540 2949.8446 2954.7399 2956.4857 2958.2307 2979.5486 2996.5621 3011.6330 3017.8827 3033.2925 3035.5222 3043.1762 3060.4969 3085.2928 3098.1648 3098.7750 3106.6635 3148.0007 3188.1876 16.3888 5.0801 6.4642 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