Gaussian 09 GINC-KIMIK2078 CBGUSER 000291108 EM64L-G09RevD.01 27-Apr-2018 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 332.08409999999975 0 1 AuxInfo=1/0/N:12,10,11,8,9,6,7,17,18,19,20,14,16,5,21,15,13,1,4,3,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,13.3,15.3,16.3,17.3,19.1,20.1/rA:42BrOO1O1CCCCCCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10s11;s2s3s5;s2;s4s14;s15;s16;s16;s17;s18;s1s19s20;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13240.inp" -scrdir="/scratch/" chk=000291108.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000291108 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 79 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 14 14 14 15 16 16 17 17 18 18 19 19 20 20 21 13 14 13 15 6 7 13 22 8 23 24 9 25 26 10 27 28 11 29 30 12 31 32 12 33 34 35 36 15 37 38 16 17 18 19 39 20 40 21 41 21 42 1.9576 1.4195 1.4649 1.2712 1.2657 1.5496 1.5743 1.5207 1.1066 1.5459 1.1092 1.1049 1.5551 1.1064 1.1049 1.5546 1.1099 1.1096 1.5519 1.1077 1.1078 1.557 1.1065 1.1084 1.553 1.1098 1.111 1.1091 1.1084 1.5402 1.1017 1.1096 1.4993 1.421 1.4214 1.4107 1.0949 1.4074 1.0949 1.4112 1.0934 1.4132 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 6 6 6 7 7 13 5 5 5 8 8 23 5 5 5 9 9 25 6 6 6 10 10 27 7 7 7 11 11 29 8 8 8 12 12 31 9 9 9 12 12 33 10 10 10 11 11 35 2 2 3 2 2 2 15 15 37 4 4 14 15 15 17 16 16 19 16 16 20 17 17 21 18 18 21 1 1 19 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 14 7 13 22 13 22 22 8 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 11 29 30 29 30 30 12 31 32 31 32 32 12 33 34 33 34 34 11 35 36 35 36 36 3 5 5 15 37 38 37 38 38 14 16 16 17 18 18 19 39 39 20 40 40 21 41 41 21 42 42 19 20 20 115.7837 116.0846 109.2993 109.9894 106.7006 107.2505 107.1191 116.5158 107.8412 108.8434 107.5913 110.0642 105.385 115.9082 106.9894 108.1175 109.4965 109.7696 106.0874 117.5459 109.5126 106.5289 108.9151 107.7396 105.9675 115.5803 110.1177 107.9719 110.2813 107.0341 105.2743 115.4458 110.3597 106.9316 109.0592 109.1904 105.355 118.3449 107.6813 108.27 107.8196 108.0827 105.9959 115.5398 109.8611 108.6515 109.7008 106.9158 105.6697 122.3001 110.3942 127.2882 110.3551 106.038 109.6588 111.8793 108.7917 110.086 120.4541 121.6243 117.9114 122.7925 118.2297 118.9742 120.7457 120.942 118.3095 120.9555 118.2828 120.7616 118.9207 120.6173 120.462 118.8063 120.6986 120.4951 119.1595 119.2438 121.5966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 13 13 13 7 7 7 13 13 13 22 22 22 6 6 6 13 13 13 22 22 22 6 6 7 7 22 22 5 5 5 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 9 9 9 33 33 33 34 34 34 2 2 37 37 38 38 4 4 14 14 15 15 18 18 15 15 17 17 16 16 39 39 16 16 40 40 17 17 41 41 18 18 42 42 2 2 2 2 2 5 5 5 5 5 5 5 5 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 13 13 14 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 3 5 15 37 38 8 23 24 8 23 24 8 23 24 9 25 26 9 25 26 9 25 26 2 3 2 3 2 3 10 27 28 10 27 28 10 27 28 11 29 30 11 29 30 11 29 30 12 31 32 12 31 32 12 31 32 12 33 34 12 33 34 12 33 34 11 35 36 11 35 36 11 35 36 10 35 36 10 35 36 10 35 36 4 16 4 16 4 16 17 18 17 18 19 39 19 39 20 40 20 40 21 41 21 41 21 42 21 42 1 20 1 20 1 19 1 19 8.3385 -170.2389 89.2631 -149.39 -30.5642 -66.111 172.8648 59.0156 173.1954 52.1712 -61.678 55.8559 -65.1682 -179.0175 -42.6379 -165.0757 81.0439 79.4399 -42.9979 -156.8783 -166.0433 71.5189 -42.3615 -140.2453 41.2662 93.4941 -84.9944 -21.1116 160.3999 65.6801 -59.2601 -173.4396 -173.1634 61.8965 -52.283 -58.8265 176.2334 62.0539 100.9109 -24.8648 -139.3065 -137.9858 96.2386 -18.2031 -21.906 -147.6816 97.8767 43.8734 -80.3412 165.5662 169.11 44.8954 -69.1972 -76.3749 159.4105 45.3179 -66.2512 171.2748 57.0808 59.4408 -63.0332 -177.2272 173.4547 50.9807 -63.2133 -100.3318 24.4079 139.5598 24.5594 149.2991 -95.549 139.1974 -96.0629 19.089 65.6428 -59.1799 -173.3066 -171.9528 63.2244 -50.9023 -57.7825 177.3947 63.2681 -16.0234 165.1157 -133.833 47.3061 104.3258 -74.5351 -174.8146 4.4859 4.0323 -176.6672 179.4106 0.0214 0.115 -179.2742 -179.6649 0.1887 -0.3371 179.5165 0.1677 -179.7573 179.5726 -0.3523 0.2679 -179.8195 -179.5821 0.3305 179.8748 -0.2406 -0.2001 179.6845 179.9092 0.0247 -0.0035 -179.888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 249 252 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= 14028 NPrTT= 70240 LenC2= 11702 LenP2D= 36563. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 253 RedAO= T EigKep= 8.32D-04 NBF= 253 NBsUse= 253 1.00D-06 EigRej= -1.00D+00 NBFU= 253 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 249 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00171 0.00232 0.00384 0.00443 0.00478 0.00536 0.00766 0.00810 0.00911 0.01527 0.01810 0.01856 0.01878 0.01903 0.01925 0.01929 0.01940 0.01942 0.01948 0.01959 0.02596 0.03089 0.03175 0.03316 0.03420 0.03652 0.03861 0.04335 0.04398 0.04448 0.04508 0.04571 0.04696 0.04754 0.05265 0.05405 0.05975 0.06035 0.06724 0.06902 0.07096 0.07308 0.08068 0.08785 0.08802 0.08807 0.08853 0.08955 0.09136 0.09214 0.11528 0.12567 0.12582 0.12775 0.12838 0.14155 0.14452 0.15703 0.15808 0.15999 0.16000 0.16002 0.16015 0.16850 0.18745 0.21601 0.21731 0.21999 0.22986 0.23714 0.23849 0.24028 0.24909 0.25001 0.25005 0.25021 0.25398 0.25995 0.26340 0.26590 0.27022 0.27210 0.27416 0.27599 0.27987 0.28529 0.28639 0.31536 0.32470 0.32499 0.32617 0.32628 0.32641 0.32683 0.32691 0.32722 0.32769 0.32775 0.32841 0.32843 0.32968 0.32988 0.33064 0.33172 0.33484 0.33624 0.34260 0.34266 0.34419 0.34423 0.35941 0.39623 0.39870 0.42701 0.42903 0.43105 0.43828 0.44218 0.67813 0.77697 RFO step: Lambda=-2.68068072D-07. 1 2 0.00103210 0.00000085 0.00000034 0.00000016 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 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 3.69950 2.67648 2.76517 2.36376 2.38347 2.92670 2.97471 2.87173 2.09176 2.92197 2.09597 2.08813 2.93838 2.09029 2.08769 2.93890 2.09761 2.09670 2.93320 2.09339 2.09318 2.94193 2.09110 2.09447 2.93532 2.09714 2.09960 2.09578 2.09478 2.91181 2.08379 2.09468 2.83223 2.68543 2.68592 2.66544 2.06911 2.65966 2.06903 2.66696 2.06620 2.67054 2.06625 2.01843 2.02562 1.91254 1.91708 1.86425 1.87131 1.86601 2.03012 1.88251 1.90299 1.87800 1.92172 1.83836 2.02148 1.86831 1.88595 1.91206 1.91512 1.85317 2.05218 1.91019 1.86022 1.90071 1.88038 1.84933 2.01539 1.92191 1.88565 1.92356 1.87014 1.83754 2.01476 1.92671 1.86639 1.90248 1.90527 1.83985 2.06419 1.88054 1.88941 1.88248 1.88602 1.85029 2.01764 1.91715 1.89632 1.91494 1.86550 1.84354 2.12892 1.92733 2.22676 1.93407 1.84319 1.92135 1.93779 1.90703 1.91982 2.10661 2.12342 2.05314 2.14243 2.06382 2.07694 2.10701 2.11095 2.06521 2.11098 2.06425 2.10795 2.07564 2.10527 2.10227 2.07332 2.10666 2.10321 2.07944 2.08129 2.12246 0.15287 -2.97009 1.47595 -2.70734 -0.63566 -1.15393 3.01884 1.03108 3.01663 0.90622 -1.08154 0.97163 -1.13878 -3.12654 -0.74948 -2.88746 1.40631 1.38877 -0.74921 -2.73863 -2.89915 1.24606 -0.74336 -2.47831 0.68323 1.59735 -1.52430 -0.40150 2.76003 1.15874 -1.02103 -3.01358 -3.01163 1.09178 -0.90077 -1.01674 3.08668 1.09412 1.76268 -0.42938 -2.42761 -2.40584 1.68529 -0.31294 -0.37778 -2.56984 1.71511 0.75000 -1.41702 2.87330 2.93447 0.76746 -1.22540 -1.35036 2.76581 0.77295 -1.15717 2.98753 0.99366 1.03405 -1.10443 -3.09831 3.02466 0.88617 -1.10770 -1.74832 0.42981 2.43855 0.43131 2.60944 -1.66501 2.43261 -1.67245 0.33628 1.15258 -1.02668 -3.01757 -2.99310 1.11082 -0.88006 -0.99993 3.10399 1.11310 -0.15240 2.99197 -2.19499 0.94938 1.96766 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-0.00064 -0.00062 -0.00064 -0.00062 -0.00061 -0.00062 -0.00011 -0.00020 -0.00021 -0.00029 -0.00054 -0.00062 0.00037 0.00023 0.00045 0.00031 -0.00013 0.00001 0.00001 0.00015 0.00008 0.00004 -0.00006 -0.00009 0.00004 0.00010 -0.00010 -0.00004 0.00006 0.00003 0.00010 0.00007 0.00006 -0.00004 0.00000 -0.00010 -0.00011 -0.00001 -0.00008 0.00001 3.69949 2.67623 2.76531 2.36349 2.38347 2.92674 2.97478 2.87167 2.09180 2.92191 2.09596 2.08811 2.93836 2.09030 2.08773 2.93897 2.09759 2.09671 2.93313 2.09340 2.09320 2.94197 2.09114 2.09446 2.93527 2.09715 2.09960 2.09576 2.09477 2.91176 2.08369 2.09477 2.83220 2.68545 2.68593 2.66545 2.06911 2.65965 2.06902 2.66693 2.06620 2.67055 2.06625 2.01877 2.02555 1.91255 1.91695 1.86434 1.87107 1.86638 2.03006 1.88250 1.90283 1.87808 1.92180 1.83843 2.02153 1.86826 1.88598 1.91206 1.91510 1.85315 2.05216 1.91009 1.86026 1.90065 1.88055 1.84931 2.01541 1.92188 1.88564 1.92360 1.87007 1.83758 2.01484 1.92666 1.86644 1.90244 1.90523 1.83984 2.06415 1.88061 1.88933 1.88261 1.88595 1.85028 2.01748 1.91720 1.89640 1.91499 1.86551 1.84353 2.12936 1.92729 2.22633 1.93386 1.84310 1.92119 1.93834 1.90691 1.91987 2.10652 2.12339 2.05327 2.14238 2.06389 2.07691 2.10704 2.11091 2.06521 2.11097 2.06425 2.10797 2.07562 2.10528 2.10228 2.07335 2.10665 2.10319 2.07944 2.08129 2.12246 0.15139 -2.97027 1.47736 -2.70545 -0.63384 -1.15285 3.01985 1.03209 3.01764 0.90715 -1.08061 0.97225 -1.13823 -3.12599 -0.75066 -2.88864 1.40516 1.38762 -0.75035 -2.73974 -2.89994 1.24527 -0.74411 -2.47917 0.68375 1.59650 -1.52377 -0.40230 2.76062 1.15797 -1.02161 -3.01411 -3.01238 1.09123 -0.90128 -1.01731 3.08630 1.09379 1.76318 -0.42893 -2.42719 -2.40537 1.68571 -0.31255 -0.37734 -2.56946 1.71547 0.75084 -1.41614 2.87419 2.93511 0.76813 -1.22472 -1.34968 2.76653 0.77367 -1.15624 2.98825 0.99439 1.03500 -1.10370 -3.09756 3.02563 0.88693 -1.10692 -1.74887 0.42924 2.43804 0.43072 2.60883 -1.66556 2.43197 -1.67311 0.33569 1.15176 -1.02749 -3.01839 -2.99373 1.11020 -0.88070 -1.00056 3.10338 1.11248 -0.15251 2.99178 -2.19520 0.94909 1.96712 -1.17178 -3.08667 0.05415 0.05220 -3.09016 -3.13984 0.00867 0.00253 -3.13214 3.13758 -0.00426 -0.00475 3.13659 0.00163 -3.13881 3.13648 -0.00396 0.00273 -3.13903 -3.13861 0.00282 3.13840 -0.00374 -0.00435 3.13670 -3.14056 0.00158 0.00120 -3.13985 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000226 0.000024 0.003304 0.001032 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.984986e-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 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 14 14 14 15 16 16 17 17 18 18 19 19 20 20 21 13 14 13 15 6 7 13 22 8 23 24 9 25 26 10 27 28 11 29 30 12 31 32 12 33 34 35 36 15 37 38 16 17 18 19 39 20 40 21 41 21 42 1.9577 1.4163 1.4633 1.2508 1.2613 1.5487 1.5741 1.5197 1.1069 1.5462 1.1091 1.105 1.5549 1.1061 1.1048 1.5552 1.11 1.1095 1.5522 1.1078 1.1077 1.5568 1.1066 1.1083 1.5533 1.1098 1.1111 1.109 1.1085 1.5409 1.1027 1.1085 1.4988 1.4211 1.4213 1.4105 1.0949 1.4074 1.0949 1.4113 1.0934 1.4132 1.0934 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 6 6 6 7 7 13 5 5 5 8 8 23 5 5 5 9 9 25 6 6 6 10 10 27 7 7 7 11 11 29 8 8 8 12 12 31 9 9 9 12 12 33 10 10 10 11 11 35 2 2 3 2 2 2 15 15 37 4 4 14 15 15 17 16 16 19 16 16 20 17 17 21 18 18 21 1 1 19 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 14 7 13 22 13 22 22 8 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 11 29 30 29 30 30 12 31 32 31 32 32 12 33 34 33 34 34 11 35 36 35 36 36 3 5 5 15 37 38 37 38 38 14 16 16 17 18 18 19 39 39 20 40 40 21 41 41 21 42 42 19 20 20 115.6474 116.0592 109.5807 109.8404 106.8135 107.2182 106.9143 116.3171 107.8597 109.0335 107.6014 110.1062 105.3301 115.8223 107.0463 108.0573 109.553 109.7282 106.1788 117.581 109.4459 106.5828 108.9024 107.7378 105.9586 115.4734 110.1176 108.04 110.2116 107.1514 105.2835 115.4375 110.3923 106.936 109.0042 109.1637 105.4154 118.2693 107.7468 108.255 107.8579 108.0612 106.0138 115.6021 109.8445 108.6514 109.7181 106.8854 105.6273 121.978 110.4279 127.584 110.8143 105.6069 110.0855 111.0274 109.2647 109.9976 120.7001 121.6632 117.6365 122.7521 118.248 118.9999 120.7228 120.9483 118.3278 120.9504 118.2729 120.7768 118.9257 120.6232 120.4511 118.7926 120.7026 120.5048 119.143 119.2491 121.608 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 13 13 13 7 7 7 13 13 13 22 22 22 6 6 6 13 13 13 22 22 22 6 6 7 7 22 22 5 5 5 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 9 9 9 33 33 33 34 34 34 2 2 37 37 38 38 4 4 14 14 15 15 18 18 15 15 17 17 16 16 39 39 16 16 40 40 17 17 41 41 18 18 42 2 2 2 2 2 5 5 5 5 5 5 5 5 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 13 13 14 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 3 5 15 37 38 8 23 24 8 23 24 8 23 24 9 25 26 9 25 26 9 25 26 2 3 2 3 2 3 10 27 28 10 27 28 10 27 28 11 29 30 11 29 30 11 29 30 12 31 32 12 31 32 12 31 32 12 33 34 12 33 34 12 33 34 11 35 36 11 35 36 11 35 36 10 35 36 10 35 36 10 35 36 4 16 4 16 4 16 17 18 17 18 19 39 19 39 20 40 20 40 21 41 21 41 21 42 21 42 1 20 1 20 1 19 1 8.7588 -170.1739 84.5658 -155.1193 -36.4204 -66.1156 172.9668 59.0765 172.8403 51.9226 -61.9677 55.6704 -65.2473 -179.1375 -42.9422 -165.4393 80.5754 79.5705 -42.9267 -156.912 -166.1091 71.3937 -42.5916 -141.9964 39.146 91.5215 -87.3361 -23.0043 158.1381 66.3911 -58.5007 -172.6655 -172.5537 62.5545 -51.6103 -58.2547 176.8536 62.6887 100.9941 -24.6016 -139.0917 -137.8443 96.56 -17.9301 -21.6454 -147.2411 98.2688 42.9716 -81.1894 164.6281 168.133 43.972 -70.2105 -77.3697 158.4693 44.2867 -66.3007 171.1731 56.9326 59.2467 -63.2794 -177.5199 173.3 50.7739 -63.4666 -100.1712 24.6262 139.7184 24.7123 149.5097 -95.3981 139.3781 -95.8245 19.2677 66.0381 -58.8246 -172.8941 -171.4918 63.6455 -50.424 -57.292 177.8453 63.7758 -8.7316 171.4274 -125.7637 54.3954 112.7386 -67.1023 -176.8742 3.0896 2.9651 -177.0711 -179.892 0.4961 0.1445 -179.4674 179.7657 -0.2463 -0.2692 179.7189 0.0912 -179.8463 179.713 -0.2245 0.1532 -179.855 -179.8346 0.1573 179.8134 -0.2122 -0.249 179.7254 -179.9346 0.0911 0.0735 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 332.08409999999975 AuxInfo=1/0/N:12,10,11,8,9,6,7,17,18,19,20,14,16,5,21,15,13,1,4,3,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,13.3,15.3,16.3,17.3,19.1,20.1/rA:42BrOO1O1CCCCCCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10s11;s2s3s5;s2;s4s14;s15;s16;s16;s17;s18;s1s19s20;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.526477 0.000000 9.202055 2.357860 0.000000 6.992195 2.727495 3.475040 0.000000 10.691439 2.414969 2.504147 4.073141 0.000000 11.883978 3.645482 2.965601 5.442794 1.549571 0.000000 10.724442 3.221562 3.248953 3.758604 1.574271 2.650423 0.000000 13.287086 4.907973 4.497426 6.660604 2.632495 1.545934 3.305288 0.000000 11.145054 4.301549 3.461821 4.321254 2.652529 3.105474 1.555079 3.726520 0.000000 13.836840 5.721068 5.269347 6.949926 3.315135 2.651315 3.232900 1.554582 3.320334 0.000000 12.669929 5.667444 4.784187 5.833482 3.633285 3.597757 2.628856 3.608011 1.551943 2.630788 0.000000 13.687433 6.083550 5.124146 6.847889 3.755914 3.116377 3.325238 2.630772 2.666247 1.557008 1.552989 0.000000 9.384679 1.419525 1.271205 3.183894 1.520700 2.504259 2.483301 3.928965 3.251376 4.721442 4.569116 4.892744 0.000000 7.164476 1.464913 2.752357 2.439367 3.764085 4.883032 4.401302 6.257891 5.241586 7.071463 6.721664 7.267956 2.443372 0.000000 6.275592 2.467360 3.439832 1.265725 4.430999 5.718565 4.538241 7.049963 5.203979 7.584919 6.743415 7.589698 3.244392 1.540214 0.000000 4.777205 3.838028 4.690691 2.416665 5.920195 7.167639 6.007943 8.530144 6.581085 9.078461 8.126328 9.032304 4.670724 2.604285 1.499345 0.000000 4.237219 4.423025 5.253638 3.708531 6.691710 7.812277 7.044662 9.226383 7.662385 9.956189 9.211313 9.981527 5.329302 2.995913 2.564192 1.420994 0.000000 4.235603 4.955650 5.697781 2.842180 6.812104 8.123860 6.599100 9.428241 7.034224 9.787267 8.538154 9.623511 5.690652 3.897622 2.506894 1.421397 2.448762 0.000000 2.918172 5.828378 6.586889 4.876534 8.091849 9.211238 8.381302 10.632953 8.939743 11.341509 10.491596 11.321288 6.727032 4.406138 3.852506 2.461443 1.410650 2.830878 0.000000 2.921021 6.242677 6.947972 4.248948 8.190119 9.476811 8.005605 10.807454 8.402390 11.190161 9.900167 11.003055 7.017020 5.065197 3.813016 2.461563 2.833936 1.407440 2.465383 0.000000 1.957629 6.590001 7.312571 5.072220 8.735479 9.944278 8.783610 11.335719 9.248484 11.885003 10.783303 11.767766 7.443249 5.249525 4.318085 2.819576 2.430363 2.427901 1.411161 1.413174 0.000000 10.830054 2.396702 3.317055 4.377933 1.106578 2.190440 2.176247 2.869534 3.550883 3.642541 4.406856 4.438206 2.127844 3.860654 4.634251 6.092554 6.802129 7.024335 8.199896 8.383564 8.883686 0.000000 11.849202 3.638288 3.015350 5.814314 2.164441 1.109234 3.569543 2.157968 4.112670 3.559850 4.685271 4.116315 2.652863 4.770618 5.852420 7.228822 7.679489 8.324643 9.070383 9.624546 9.938031 2.533086 0.000000 11.882583 4.098246 2.743589 5.512867 2.174418 1.104945 2.885025 2.186977 2.766427 2.913154 3.223475 2.801871 2.744606 5.142809 5.844896 7.247296 7.919269 8.139030 9.283341 9.471428 9.966822 3.093471 1.761147 0.000000 9.795098 2.859501 3.344765 2.813964 2.172657 3.543075 1.106436 4.334182 2.188828 4.308854 3.456586 4.371330 2.537120 3.853068 3.712921 5.136246 6.266621 5.626195 7.558629 7.030728 7.868661 2.545858 4.311146 3.780439 0.000000 11.533856 3.964914 4.286084 4.571819 2.186520 3.056213 1.104880 3.193156 2.191195 2.815213 2.663459 3.214984 3.403374 5.245088 5.386918 6.843430 7.899394 7.379376 9.229128 8.782370 9.601328 2.371515 4.016161 3.477405 1.767050 0.000000 13.436080 4.927396 5.011102 6.898692 2.887579 2.183562 3.683925 1.109878 4.456406 2.183388 4.426767 3.556965 4.224969 6.342761 7.218186 8.688562 9.336252 9.627880 10.745663 10.998949 11.487754 2.681769 2.498255 3.099807 4.589360 3.384122 0.000000 14.018083 5.692826 5.004199 7.541605 3.536220 2.144122 4.305239 1.109630 4.505806 2.167763 4.240874 2.992611 4.639272 6.966778 7.854624 9.306376 9.914494 10.259236 11.314818 11.618047 12.081103 3.826606 2.387388 2.488920 5.345328 4.267967 1.772198 0.000000 10.907646 4.178675 2.758178 4.359334 2.701731 2.873332 2.197786 3.798699 1.107715 3.714031 2.197123 2.941057 2.929656 4.971712 5.062508 6.395490 7.357170 6.955973 8.630600 8.287997 9.025385 3.767764 3.728263 2.219942 2.778511 3.053851 4.649979 4.392454 0.000000 10.661588 4.655808 3.921129 3.981225 3.472608 4.150959 2.169903 4.815940 1.107768 4.315233 2.154744 3.563463 3.795770 5.388127 5.027275 6.284690 7.480953 6.524420 8.671510 7.854212 8.817463 4.297251 5.110197 3.790748 2.290320 2.765376 5.491565 5.612375 1.760884 0.000000 13.520272 5.515220 5.452179 6.569212 3.232868 3.086127 2.839619 2.199574 3.226356 1.106542 2.662453 2.184928 4.714275 6.899289 7.288771 8.777220 9.733333 9.404155 11.103357 10.811289 11.573151 3.365203 4.040582 3.516001 3.797689 2.094841 2.433597 3.071427 3.899434 4.080927 0.000000 14.927986 6.728630 6.302619 8.041944 4.341519 3.540962 4.312768 2.156147 4.370171 1.108419 3.463067 2.188024 5.760980 8.104505 8.666309 10.162787 11.019115 10.881306 12.410958 12.285472 12.974132 4.544315 4.292936 3.812111 5.368782 3.780695 2.537893 2.360861 4.753808 5.326846 1.761416 0.000000 12.933593 6.437928 5.274353 6.309389 4.552753 4.440596 3.545906 4.526814 2.164825 3.550077 1.109817 2.167566 5.284674 7.351697 7.254381 8.553424 9.658790 8.864683 10.881660 10.177391 11.098687 5.414485 5.476727 3.847624 4.238175 3.705347 5.429245 5.003770 2.523431 2.393620 3.702047 4.247100 0.000000 12.972796 6.056134 5.549134 6.073766 4.078567 4.263848 2.843508 4.058415 2.173440 2.847337 1.110978 2.171888 5.142096 7.163263 7.080042 8.455164 9.616747 8.768054 10.881337 10.131863 11.094938 4.645239 5.373040 4.112638 3.533537 2.494746 4.678174 4.805419 3.098366 2.485382 2.486891 3.545797 1.773558 0.000000 13.586187 6.056060 4.734121 6.951144 3.824242 2.880419 3.713245 2.675997 2.930851 2.197239 2.191634 1.109131 4.738282 7.144520 7.571986 8.981346 9.830554 9.654117 11.163470 11.006043 11.682229 4.641537 3.728224 2.258291 4.752210 3.880771 3.755736 2.732582 2.772156 3.872914 3.053855 2.774220 2.519870 3.093503 0.000000 14.680615 7.179754 6.197122 7.834560 4.845568 4.165582 4.318802 3.459920 3.562533 2.180996 2.154552 1.108422 5.998638 8.363046 8.632562 10.062093 11.044776 10.590133 12.371222 11.962594 12.773629 5.470235 5.116532 3.833103 5.324497 4.072684 4.307342 3.634426 3.881916 4.300834 2.752269 2.302252 2.394683 2.482396 1.767163 0.000000 6.988107 2.061878 3.711177 3.240454 4.461610 5.558100 5.216571 6.851657 6.208873 7.764108 7.650611 8.119030 3.283414 1.101659 2.202394 2.828418 2.834502 4.177665 4.167891 5.180039 5.156122 4.317157 5.310076 5.955702 4.656639 5.943293 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5.785079 2.163892 1.109138 3.568765 2.158299 4.111524 3.560442 4.682403 4.110079 2.655446 4.786570 5.821050 7.171363 7.622085 8.251910 8.999107 9.540293 9.854632 2.531105 0.000000 11.708165 4.108667 2.750528 5.450524 2.176194 1.104992 2.887201 2.187821 2.768075 2.910989 3.220569 2.792717 2.753899 5.148689 5.775827 7.133606 7.812377 7.993381 9.152328 9.306918 9.809504 3.093630 1.760464 0.000000 9.776944 2.828231 3.358009 2.790369 2.173091 3.542926 1.106131 4.328403 2.189196 4.309954 3.455108 4.368727 2.539242 3.826400 3.685306 5.112426 6.237966 5.611323 7.532505 7.016668 7.848748 2.545217 4.311817 3.785317 0.000000 11.531644 3.945831 4.288924 4.553010 2.185527 3.050326 1.104758 3.180843 2.190435 2.811359 2.659386 3.208541 3.403223 5.227587 5.369420 6.832051 7.883112 7.377379 9.216643 8.782690 9.596232 2.371206 4.011248 3.473411 1.767769 0.000000 13.421481 4.924986 4.986778 6.872703 2.876947 2.183068 3.668418 1.110009 4.447989 2.183860 4.420123 3.555745 4.216497 6.338035 7.200252 8.672001 9.318776 9.612623 10.728861 10.984443 11.472323 2.664483 2.502201 3.100185 4.570740 3.360872 0.000000 13.914403 5.701053 4.996898 7.501048 3.533587 2.145034 4.304675 1.109525 4.514160 2.168199 4.249666 3.001158 4.641620 6.972412 7.814858 9.242042 9.852157 10.176789 11.237757 11.523416 11.989302 3.815852 2.384257 2.494973 5.343656 4.258149 1.772116 0.000000 10.678811 4.161263 2.788653 4.255711 2.698592 2.871244 2.197694 3.799321 1.107774 3.715942 2.196483 2.937646 2.931679 4.950547 4.951395 6.231127 7.208640 6.747169 8.454383 8.060633 8.813529 3.765191 3.725490 2.221025 2.781094 3.051817 4.643730 4.402224 0.000000 10.474989 4.624237 3.951098 3.878379 3.471005 4.149936 2.170590 4.815887 1.107664 4.319423 2.156435 3.564192 3.795682 5.353006 4.923937 6.142851 7.354276 6.344855 8.524635 7.663311 8.642142 4.296678 5.108663 3.792416 2.291558 2.768131 5.481781 5.620665 1.760957 0.000000 13.499625 5.518769 5.463049 6.548107 3.246083 3.094618 2.849452 2.200547 3.234437 1.106560 2.663402 2.184047 4.727231 6.900877 7.273235 8.759513 9.715463 9.385009 11.084190 10.791393 11.553112 3.377775 4.048955 3.521122 3.805142 2.098828 2.429513 3.069978 3.906436 4.089164 0.000000 14.855863 6.731465 6.301508 8.003686 4.345612 3.540271 4.316679 2.156688 4.373800 1.108344 3.464421 2.187441 5.765181 8.103635 8.632153 10.114372 10.972695 10.820903 12.355644 12.217918 12.909186 4.548793 4.290998 3.805448 5.371814 3.780874 2.545616 2.355383 4.753735 5.331694 1.762078 0.000000 12.695011 6.417966 5.305051 6.207616 4.551768 4.439841 3.545349 4.528998 2.165855 3.550530 1.109759 2.168305 5.287802 7.327697 7.149510 8.395969 9.516003 8.656272 10.707602 9.944716 10.883992 5.413501 5.475566 3.846853 4.238018 3.701900 5.425354 5.017009 2.525278 2.395411 3.700894 4.246413 0.000000 12.848202 6.030958 5.567257 6.003150 4.075086 4.258981 2.840280 4.052973 2.173511 2.844573 1.111061 2.171941 5.141047 7.136244 7.010254 8.363213 9.531140 8.655110 10.782717 10.009458 10.979708 4.641570 5.368070 4.108232 3.529719 2.489168 4.664685 4.807427 3.097990 2.488916 2.481627 3.546169 1.773787 0.000000 13.360307 6.043167 4.738504 6.859563 3.814772 2.870172 3.706856 2.676507 2.927581 2.196776 2.192067 1.109039 4.732262 7.126916 7.475498 8.834539 9.693168 9.465183 10.996072 10.792801 11.480115 4.632129 3.716703 2.243189 4.746509 3.870994 3.756199 2.745356 2.765415 3.870863 3.053615 2.771770 2.523794 3.093794 0.000000 14.494118 7.167646 6.206553 7.754775 4.842931 4.159972 4.317860 3.461063 3.561752 2.180880 2.154483 1.108510 5.997494 8.346243 8.551588 9.941676 10.932417 10.434129 12.234333 11.786399 12.607546 5.468678 5.109573 3.821762 5.323431 4.069559 4.309752 3.642315 3.876909 4.301710 2.750436 2.302063 2.392088 2.485552 1.766663 0.000000 7.035733 2.055547 3.721984 3.193606 4.459808 5.595697 5.166030 6.876746 6.163566 7.765746 7.611679 8.107415 3.293836 1.102693 2.193061 2.856065 2.896668 4.191237 4.228426 5.205901 5.200725 4.311730 5.382157 5.998237 4.575811 5.888205 6.797891 7.592500 5.971021 6.318171 7.540249 8.758158 8.306004 7.977219 8.023343 9.205306 0.000000 7.171406 2.117511 2.379709 3.107010 4.056080 4.897488 4.838859 6.372859 5.451858 7.287146 6.912447 7.364047 2.571282 1.108456 2.174849 2.923357 3.012187 4.255217 4.359907 5.300560 5.323105 4.335556 4.652520 5.003359 4.458545 5.780158 6.564800 6.942426 4.964196 5.654768 7.283704 8.310277 7.455388 7.499614 7.071813 8.458607 1.811243 0.000000 5.075079 4.068501 4.789026 4.065967 6.348213 7.332942 6.930778 8.768685 7.577156 9.642241 9.104620 9.720695 4.929140 2.627546 2.813422 2.195146 1.094927 3.450778 2.157318 3.929076 3.414926 6.451649 7.067125 7.465436 6.286431 7.811584 8.857603 9.377264 7.177558 7.543391 9.518630 10.677570 9.592292 9.589360 9.482752 10.806087 2.360350 2.473198 0.000000 5.102138 5.015581 5.532784 2.483774 6.523845 7.827689 6.052332 9.070158 6.292707 9.253775 7.737923 8.942897 5.540484 4.202947 2.673099 2.166376 3.432579 1.094884 3.925569 2.180976 3.429634 6.858775 8.184259 7.753460 5.077263 6.826683 9.351091 9.928234 6.284444 5.638166 8.860494 10.350569 7.971790 7.930322 9.019375 9.846268 4.642337 4.673874 4.347317 0.000000 3.017973 6.486619 7.053044 5.843405 8.747662 9.749763 9.165805 11.207617 9.676228 12.013669 11.223970 11.974399 7.317620 5.031629 4.740836 3.454152 2.180858 3.924254 1.093383 3.453788 2.179751 8.882782 9.507931 9.790572 8.418768 10.057287 11.329175 11.812248 9.266945 9.463067 11.863410 13.071726 11.592066 11.689382 11.723148 13.033435 4.730174 4.870331 2.487118 5.018942 0.000000 3.023410 7.148802 7.608057 4.905209 8.909105 10.160773 8.554180 11.479656 8.739876 11.739083 10.180023 11.386308 7.774125 6.032995 4.685001 3.454537 3.927728 2.178965 3.453891 1.093412 2.182057 9.215564 10.398151 10.045191 7.590986 9.346403 11.753568 12.288889 8.626042 8.058600 11.376779 12.841296 10.323507 10.404867 11.385473 12.283617 6.216887 6.306176 5.022400 2.525956 4.353212 0.000000 0.9449939 0.0619633 0.0597325 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 238 238 238 238 238 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 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= 14028 NPrTT= 70240 LenC2= 11730 LenP2D= 36704. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 253 RedAO= T EigKep= 8.32D-04 NBF= 253 NBsUse= 253 1.00D-06 EigRej= -1.00D+00 NBFU= 253 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 238 238 238 238 238 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -897.850418143855 -897.724733616514 0.125684527341 -898.111895093653 -0.387161477140 -898.013152811341 0.098742282313 -898.243394771490 -0.230241960149 -898.292537718708 -0.049142947218 -898.293752200428 -0.001214481720 -898.294256752973 -0.000504552545 -898.294301024838 -0.000044271866 -898.294303497282 -0.000002472444 -898.294304251808 -0.000000754525 -898.294304333597 -0.000000081789 -898.294304337573 -0.000000003975 -898.294304338241 -0.000000000668 -898.294304338297 -0.000000000056 -898.294304338304 -0.000000000007 -898.294304338 16 8.848361857103e+02 -5.221744911778e+03 1.871690725823e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 213697 IEndB= 213697 NGot= 402653184 MDV= 402520390 LenX= 402520390 LenY= 402455940 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. 4.15659613e-01 2.86253915e-01 6.78977059e-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 35 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000031161 0.000008366 -0.000002910 -0.002603004 -0.003851506 -0.001378787 -0.002765315 0.023861052 0.007614569 0.003010643 -0.001062338 0.003990680 0.000557093 -0.001426066 -0.000235427 -0.000238064 -0.000302141 -0.000136894 0.000191038 0.000130981 -0.000245453 -0.000009952 0.000020977 -0.000004430 0.000025412 -0.000041454 -0.000014575 -0.000005614 0.000016609 -0.000033754 0.000007538 -0.000003996 0.000002718 0.000027929 0.000012812 -0.000062246 0.004804313 -0.018455994 -0.005690755 -0.000149982 -0.000356170 -0.000884599 -0.002183322 0.001169092 -0.003341022 -0.000780095 -0.000306177 -0.000330980 0.000084576 -0.000002297 0.000151260 0.000055379 0.000010214 -0.000162754 -0.000102168 0.000003426 0.000072569 -0.000087765 0.000041524 -0.000030690 0.000071016 0.000002868 -0.000032333 0.000143865 -0.000173882 0.000221251 -0.000011387 0.000006783 -0.000091446 0.000078879 0.000088051 0.000079058 -0.000047888 0.000033525 -0.000012928 -0.000097660 -0.000012479 0.000115862 0.000065465 0.000053462 -0.000021265 0.000010569 0.000071744 0.000073025 -0.000002810 0.000043343 0.000065513 0.000029559 -0.000035467 0.000034190 -0.000074560 0.000048973 0.000048471 -0.000016810 -0.000087060 -0.000007501 -0.000021563 0.000063587 -0.000016386 0.000010437 0.000038842 0.000062563 0.000020086 0.000013624 0.000030108 0.000009543 -0.000039181 -0.000009996 -0.000162076 0.000492944 -0.000082614 0.000197942 -0.000054825 0.000266702 0.000025316 -0.000022584 0.000007322 -0.000002099 0.000001941 0.000004713 -0.000015292 -0.000001626 -0.000006734 -0.000018014 0.000000504 -0.000004096 0.023861052 0.002958879 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -898.294988983415 -898.295044189660 -0.000055206245 -898.295043646840 0.000000542820 -898.295044384807 -0.000000737967 -898.295044480589 -0.000000095782 -898.295044489123 -0.000000008534 -898.295044490362 -0.000000001238 -898.295044490423 -0.000000000061 -898.295044490418 0.000000000005 -898.295044490 9 8.849233193223e+02 -5.232022688862e+03 1.876779263503e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 213697 IEndB= 213697 NGot= 402653184 MDV= 402520390 LenX= 402520390 LenY= 402455940 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.807752 -18.774118 -18.760797 -10.023920 -10.008768 -9.988318 -9.972052 -9.946696 -9.945776 -9.944222 -9.942185 -9.938579 -9.912044 -9.887877 -9.887762 -9.887228 -9.883209 -9.881854 -9.881770 -9.878254 -1.010355 -0.968973 -0.931245 -0.823532 -0.772336 -0.745868 -0.719225 -0.711504 -0.702460 -0.687768 -0.676279 -0.617286 -0.605678 -0.588989 -0.583421 -0.547793 -0.521340 -0.515549 -0.500244 -0.480456 -0.477756 -0.449182 -0.444679 -0.438390 -0.431146 -0.417867 -0.413200 -0.408829 -0.404189 -0.390350 -0.385649 -0.378317 -0.371657 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0.06484 1.17436 0.81389 0.75248 0.47142 0.89355 0.81002 0.90448 -0.09010 0.14751 -0.18451 1.17439 0.81398 0.75416 0.57338 0.91118 0.77638 0.92009 0.03119 0.20715 0.16728 1.17441 0.81400 0.75809 0.55723 0.92056 0.76431 0.91552 0.09465 0.20796 0.12804 1.17438 0.81405 0.75463 0.52749 0.91799 0.79825 0.90072 0.02688 0.21188 0.06694 1.17439 0.81407 0.75564 0.53023 0.90877 0.78718 0.91965 -0.03248 0.18298 0.14474 1.17457 0.81398 0.75375 0.66003 0.76699 0.81721 0.92756 -0.00413 0.22802 0.06903 0.51243 0.25782 0.51367 0.28950 0.51429 0.25857 0.51290 0.22811 0.51669 0.28013 0.51427 0.29089 0.51471 0.28394 0.51234 0.27023 0.51488 0.28415 0.51718 0.28464 0.51645 0.28127 0.51499 0.28554 0.51419 0.29142 0.51439 0.29081 0.51575 0.29376 0.50999 0.23434 0.50075 0.23905 0.51666 0.23415 0.50794 0.20752 0.51156 0.23153 0.51128 0.22966 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 Br O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.037860 -0.255244 -0.232837 -0.205178 -0.181064 -0.407226 -0.432218 -0.424982 -0.378040 -0.393990 -0.423411 -0.365350 0.218277 -0.423928 0.134123 0.306897 -0.329184 -0.334759 -0.193217 -0.185177 -0.207010 0.229749 0.196832 0.227145 0.258989 0.203176 0.194839 0.201342 0.217434 0.200970 0.198178 0.202289 0.199470 0.194388 0.194799 0.190498 0.255677 0.260195 0.249189 0.284532 0.256905 0.259060 0.00000 4.00733619e-01 2.57938288e-01 6.63342741e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0186 0.6556 1.6860 2.0761 -126.0899 -140.5759 -127.0888 -2.8157 2.8383 -2.7724 5.1617 -9.3244 4.1627 -2.8157 2.8383 -2.7724 -165.6724 59.3228 36.9278 -39.4702 14.9685 27.1187 -9.5423 14.9755 14.8159 -16.0516 -16342.1315 -528.8270 -1285.8521 341.6076 462.9011 377.0220 41.4224 417.6241 18.7024 -2840.1661 -2804.0983 -304.6936 -60.9502 166.8028 138.0097 0 -898.2950445 6.556E-9 4.274E-5 3.8375748,-6.9324658,3.094891,-2.093383,2.1101713,-2.0612269 C01 [X(C17H21Br1O3)] 0.4007336 0.2579383 0.6633427 @ -0.000003284 -0.000010506 -0.000012877 -0.000095415 -0.000007569 -0.000079438 -0.000130527 0.000218960 -0.000013827 -0.000006456 0.000006677 0.000002483 0.000121177 -0.000051826 -0.000029262 -0.000053195 -0.000016045 0.000052410 -0.000034333 -0.000014517 -0.000004891 0.000009795 -0.000005672 0.000014010 -0.000027613 0.000013674 0.000009179 0.000021581 0.000012546 0.000000730 0.000007748 -0.000013575 0.000013370 -0.000014810 -0.000004938 -0.000005801 0.000154618 -0.000209218 0.000124062 0.000116622 0.000077584 0.000013939 -0.000002313 -0.000055081 0.000003217 -0.000029806 0.000017573 -0.000028419 0.000005275 -0.000000459 -0.000004500 0.000015561 -0.000005522 -0.000019926 0.000014031 -0.000003814 -0.000013789 -0.000013000 -0.000009065 -0.000005261 -0.000001426 -0.000009207 0.000000909 -0.000033811 0.000027352 -0.000011145 0.000007325 0.000017542 0.000004894 0.000018423 0.000020688 0.000009972 0.000005503 0.000011083 -0.000000873 -0.000024338 0.000016603 -0.000007691 0.000010318 -0.000003098 -0.000000395 0.000011239 0.000001730 0.000021890 0.000002263 0.000000673 0.000007790 -0.000007415 0.000008352 -0.000005971 0.000025333 0.000024073 -0.000008522 0.000003246 0.000011453 -0.000001908 -0.000002288 -0.000000211 -0.000000288 -0.000000636 -0.000001962 0.000006719 -0.000010628 0.000007593 0.000000841 0.000001598 -0.000000158 0.000007333 -0.000053192 -0.000017195 0.000003835 -0.000003326 -0.000026737 -0.000009064 -0.000000208 -0.000002587 -0.000009747 -0.000002957 -0.000010565 -0.000003728 0.000002022 -0.000006288 -0.000009815 -0.000002700 -0.000008342 -0.000010448 332.08409999999975 AuxInfo=1/0/N:12,10,11,8,9,6,7,17,18,19,20,14,16,5,21,15,13,1,4,3,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,13.3,15.3,16.3,17.3,19.1,20.1/rA:42BrOO1O1CCCCCCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10s11;s2s3s5;s2;s4s14;s15;s16;s16;s17;s18;s1s19s20;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000291108 EM64L-G09RevD.01 27-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C17H21BrO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 332.08409999999975 0 1 AuxInfo=1/0/N:12,10,11,8,9,6,7,17,18,19,20,14,16,5,21,15,13,1,4,3,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,13.3,15.3,16.3,17.3,19.1,20.1/rA:42BrOO1O1CCCCCCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10s11;s2s3s5;s2;s4s14;s15;s16;s16;s17;s18;s1s19s20;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13937.inp" -scrdir="/scratch/" chk=000291108-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 000291108 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 79 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000341 0.000089 0.080912 0.026514 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.530535e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1572.0250269469 253 583 253 77 77 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 0 332.08409999999975 AuxInfo=1/0/N:12,10,11,8,9,6,7,17,18,19,20,14,16,5,21,15,13,1,4,3,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,13.3,15.3,16.3,17.3,19.1,20.1/rA:42BrOO1O1CCCCCCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10s11;s2s3s5;s2;s4s14;s15;s16;s16;s17;s18;s1s19s20;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.541211 0.000000 9.016049 2.333901 0.000000 6.990072 2.725866 3.421643 0.000000 10.646360 2.412013 2.488519 4.049336 0.000000 11.781723 3.655031 2.952511 5.401666 1.548744 0.000000 10.668755 3.199382 3.257375 3.717439 1.574147 2.649251 0.000000 13.214360 4.911450 4.486303 6.623249 2.629226 1.546242 3.300561 0.000000 10.976013 4.278082 3.486434 4.231687 2.651049 3.104702 1.554925 3.726804 0.000000 13.756650 5.720794 5.272260 6.907489 3.318777 2.652598 3.235198 1.555197 3.324072 0.000000 12.492915 5.647353 4.805588 5.747962 3.631281 3.595239 2.627380 3.607816 1.552179 2.631782 0.000000 13.515086 6.071390 5.133125 6.770678 3.752069 3.110885 3.322630 2.630998 2.665670 1.556803 1.553304 0.000000 9.301228 1.416334 1.250847 3.154245 1.519654 2.507084 2.484189 3.928843 3.252629 4.726348 4.570077 4.891546 0.000000 7.157328 1.463265 2.730357 2.439166 3.758560 4.887557 4.380471 6.258206 5.215575 7.068130 6.698442 7.251915 2.437460 0.000000 6.274662 2.473412 3.348112 1.261279 4.404692 5.675286 4.496107 7.015567 5.112799 7.545640 6.656916 7.511301 3.200131 1.540864 0.000000 4.776821 3.849802 4.547546 2.412810 5.885007 7.099213 5.959028 8.480488 6.454902 9.023178 8.003072 8.917303 4.605476 2.600570 1.498751 0.000000 4.237091 4.429648 5.109064 3.704843 6.653750 7.745810 6.995739 9.178069 7.547941 9.903533 9.098397 9.874358 5.262349 2.987870 2.563239 1.421070 0.000000 4.235619 4.972570 5.539619 2.839831 6.775521 8.039346 6.547890 9.367544 6.876823 9.718800 8.380688 9.476544 5.620321 3.895507 2.506559 1.421327 2.449092 0.000000 2.918096 5.837360 6.424801 4.873233 8.050303 9.131497 8.329301 10.575798 8.806671 11.279280 10.357361 11.192213 6.652862 4.397847 3.851365 2.461091 1.410492 2.830908 0.000000 2.921166 6.260239 6.773560 4.247005 8.149930 9.381667 7.952251 10.739686 8.233206 11.114203 9.726928 10.838715 6.939796 5.061366 3.812529 2.461433 2.834343 1.407432 2.465649 0.000000 1.957690 6.604028 7.136025 5.069537 8.692849 9.851467 8.729445 11.269698 9.090786 11.812159 10.621794 11.612606 7.363991 5.242990 4.317090 2.819134 2.430402 2.427738 1.411292 1.413190 0.000000 10.871225 2.398460 3.291915 4.390898 1.106914 2.188049 2.175953 2.861674 3.549920 3.644909 4.405060 4.434427 2.124479 3.860325 4.650423 6.120166 6.819666 7.066671 8.224231 8.429241 8.920996 0.000000 11.755658 3.660592 2.988818 5.785079 2.163892 1.109138 3.568764 2.158299 4.111524 3.560442 4.682402 4.110079 2.655446 4.786570 5.821050 7.171363 7.622085 8.251910 8.999108 9.540293 9.854633 2.531105 0.000000 11.708166 4.108667 2.750528 5.450525 2.176195 1.104991 2.887202 2.187821 2.768076 2.910989 3.220568 2.792718 2.753900 5.148689 5.775828 7.133606 7.812378 7.993381 9.152329 9.306918 9.809504 3.093630 1.760464 0.000000 9.776945 2.828231 3.358010 2.790370 2.173091 3.542926 1.106132 4.328403 2.189196 4.309954 3.455108 4.368727 2.539242 3.826401 3.685306 5.112427 6.237966 5.611323 7.532505 7.016668 7.848749 2.545217 4.311817 3.785318 0.000000 11.531644 3.945830 4.288923 4.553010 2.185526 3.050326 1.104757 3.180842 2.190435 2.811359 2.659385 3.208541 3.403223 5.227587 5.369419 6.832051 7.883112 7.377379 9.216643 8.782689 9.596233 2.371206 4.011247 3.473410 1.767769 0.000000 13.421481 4.924985 4.986778 6.872702 2.876947 2.183068 3.668417 1.110010 4.447989 2.183860 4.420123 3.555746 4.216496 6.338035 7.200252 8.672000 9.318776 9.612622 10.728861 10.984442 11.472323 2.664483 2.502201 3.100185 4.570740 3.360871 0.000000 13.914403 5.701053 4.996898 7.501048 3.533587 2.145033 4.304674 1.109525 4.514160 2.168199 4.249666 3.001158 4.641619 6.972412 7.814858 9.242042 9.852157 10.176789 11.237757 11.523415 11.989302 3.815852 2.384256 2.494972 5.343656 4.258148 1.772117 0.000000 10.678812 4.161263 2.788654 4.255712 2.698592 2.871243 2.197694 3.799320 1.107775 3.715942 2.196482 2.937646 2.931679 4.950548 4.951396 6.231128 7.208640 6.747169 8.454383 8.060633 8.813530 3.765191 3.725490 2.221025 2.781094 3.051816 4.643729 4.402223 0.000000 10.474989 4.624236 3.951098 3.878378 3.471004 4.149936 2.170591 4.815887 1.107664 4.319423 2.156435 3.564193 3.795682 5.353006 4.923937 6.142851 7.354276 6.344854 8.524635 7.663310 8.642142 4.296678 5.108663 3.792416 2.291558 2.768131 5.481781 5.620665 1.760957 0.000000 13.499626 5.518770 5.463050 6.548108 3.246083 3.094618 2.849452 2.200547 3.234437 1.106560 2.663402 2.184046 4.727231 6.900878 7.273235 8.759514 9.715463 9.385009 11.084191 10.791393 11.553112 3.377776 4.048955 3.521122 3.805143 2.098829 2.429513 3.069978 3.906435 4.089164 0.000000 14.855863 6.731465 6.301509 8.003687 4.345612 3.540271 4.316679 2.156687 4.373800 1.108344 3.464422 2.187441 5.765181 8.103635 8.632154 10.114373 10.972695 10.820903 12.355644 12.217918 12.909187 4.548793 4.290997 3.805448 5.371815 3.780874 2.545616 2.355383 4.753735 5.331695 1.762078 0.000000 12.695011 6.417965 5.305051 6.207616 4.551767 4.439840 3.545349 4.528997 2.165855 3.550530 1.109759 2.168305 5.287802 7.327697 7.149510 8.395969 9.516004 8.656272 10.707602 9.944716 10.883992 5.413501 5.475565 3.846852 4.238017 3.701900 5.425354 5.017008 2.525278 2.395412 3.700894 4.246414 0.000000 12.848203 6.030958 5.567258 6.003151 4.075086 4.258981 2.840281 4.052973 2.173510 2.844573 1.111061 2.171941 5.141048 7.136244 7.010255 8.363214 9.531141 8.655110 10.782718 10.009458 10.979709 4.641571 5.368070 4.108232 3.529719 2.489168 4.664685 4.807427 3.097990 2.488917 2.481627 3.546169 1.773787 0.000000 13.360308 6.043167 4.738505 6.859564 3.814773 2.870172 3.706856 2.676507 2.927581 2.196776 2.192067 1.109039 4.732262 7.126916 7.475498 8.834540 9.693169 9.465183 10.996072 10.792801 11.480116 4.632129 3.716703 2.243189 4.746510 3.870995 3.756199 2.745356 2.765415 3.870863 3.053616 2.771770 2.523794 3.093794 0.000000 14.494119 7.167646 6.206553 7.754776 4.842932 4.159972 4.317860 3.461063 3.561752 2.180880 2.154483 1.108509 5.997494 8.346243 8.551588 9.941676 10.932418 10.434129 12.234333 11.786398 12.607546 5.468679 5.109573 3.821763 5.323431 4.069559 4.309752 3.642316 3.876909 4.301710 2.750436 2.302064 2.392088 2.485552 1.766664 0.000000 7.035734 2.055547 3.721984 3.193607 4.459808 5.595698 5.166030 6.876747 6.163567 7.765746 7.611678 8.107415 3.293836 1.102693 2.193061 2.856065 2.896668 4.191238 4.228427 5.205901 5.200725 4.311730 5.382157 5.998237 4.575812 5.888205 6.797891 7.592499 5.971021 6.318171 7.540250 8.758158 8.306004 7.977219 8.023344 9.205306 0.000000 7.171407 2.117511 2.379708 3.107011 4.056079 4.897488 4.838859 6.372859 5.451858 7.287146 6.912446 7.364047 2.571282 1.108456 2.174850 2.923357 3.012188 4.255218 4.359907 5.300560 5.323106 4.335556 4.652519 5.003358 4.458546 5.780157 6.564799 6.942425 4.964196 5.654768 7.283704 8.310277 7.455387 7.499615 7.071813 8.458606 1.811243 0.000000 5.075080 4.068501 4.789026 4.065967 6.348213 7.332942 6.930778 8.768685 7.577157 9.642241 9.104619 9.720695 4.929140 2.627546 2.813422 2.195146 1.094928 3.450779 2.157319 3.929076 3.414926 6.451649 7.067125 7.465437 6.286431 7.811584 8.857603 9.377264 7.177559 7.543391 9.518630 10.677570 9.592292 9.589361 9.482753 10.806087 2.360350 2.473198 0.000000 5.102139 5.015580 5.532784 2.483773 6.523844 7.827689 6.052332 9.070157 6.292707 9.253775 7.737922 8.942897 5.540483 4.202947 2.673098 2.166376 3.432579 1.094884 3.925570 2.180976 3.429635 6.858774 8.184259 7.753460 5.077263 6.826683 9.351090 9.928233 6.284444 5.638165 8.860494 10.350569 7.971790 7.930322 9.019375 9.846268 4.642337 4.673874 4.347317 0.000000 3.017973 6.486619 7.053043 5.843405 8.747662 9.749763 9.165805 11.207617 9.676228 12.013669 11.223969 11.974400 7.317620 5.031629 4.740835 3.454151 2.180858 3.924254 1.093383 3.453788 2.179751 8.882781 9.507931 9.790572 8.418768 10.057287 11.329174 11.812248 9.266946 9.463066 11.863411 13.071726 11.592065 11.689382 11.723148 13.033436 4.730174 4.870331 2.487118 5.018942 0.000000 3.023411 7.148801 7.608057 4.905208 8.909104 10.160773 8.554180 11.479656 8.739876 11.739083 10.180022 11.386308 7.774125 6.032996 4.685001 3.454537 3.927728 2.178965 3.453891 1.093412 2.182057 9.215564 10.398151 10.045191 7.590986 9.346403 11.753567 12.288888 8.626042 8.058599 11.376779 12.841296 10.323507 10.404867 11.385474 12.283617 6.216887 6.306177 5.022400 2.525957 4.353212 0.000000 C17H21BrO3 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 0 332.08409999999975 AuxInfo=1/0/N:12,10,11,8,9,6,7,17,18,19,20,14,16,5,21,15,13,1,4,3,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,13.3,15.3,16.3,17.3,19.1,20.1/rA:42BrOO1O1CCCCCCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10s11;s2s3s5;s2;s4s14;s15;s16;s16;s17;s18;s1s19s20;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9449939 0.0619632 0.0597325 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= 14028 NPrTT= 70240 LenC2= 11730 LenP2D= 36704. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 253 RedAO= T EigKep= 8.32D-04 NBF= 253 NBsUse= 253 1.00D-06 EigRej= -1.00D+00 NBFU= 253 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 238 238 238 238 238 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -897.853737267529 -897.751560266830 0.102177000699 -898.127640388333 -0.376080121503 -898.050091565113 0.077548823220 -898.248128998696 -0.198037433583 -898.294423873384 -0.046294874689 -898.294592119313 -0.000168245929 -898.294986560367 -0.000394441054 -898.295024739485 -0.000038179118 -898.295025931206 -0.000001191721 -898.295026190239 -0.000000259033 -898.295026233711 -0.000000043472 -898.295026236048 -0.000000002336 -898.295026236470 -0.000000000422 -898.295026236483 -0.000000000013 -898.295026236527 -0.000000000044 -898.295026237 16 8.849233822508e+02 -5.232022806755e+03 1.876779371321e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 214117 IEndB= 214117 NGot= 402653184 MDV= 402519970 LenX= 402519970 LenY= 402455520 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. 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= 402652507 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= 710000000 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. 129 vectors produced by pass 0 Test12= 1.36D-14 1.00D-09 XBig12= 5.37D+02 1.68D+01. AX will form 129 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.36D-14 1.00D-09 XBig12= 1.69D+02 3.30D+00. 126 vectors produced by pass 2 Test12= 1.36D-14 1.00D-09 XBig12= 7.88D-01 1.39D-01. 126 vectors produced by pass 3 Test12= 1.36D-14 1.00D-09 XBig12= 7.52D-04 3.52D-03. 79 vectors produced by pass 4 Test12= 1.36D-14 1.00D-09 XBig12= 7.44D-08 6.38D-05. 5 vectors produced by pass 5 Test12= 1.36D-14 1.00D-09 XBig12= 4.81D-12 2.65D-07. 2 vectors produced by pass 6 Test12= 1.36D-14 1.00D-09 XBig12= 1.36D-15 4.17D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 593 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 327.994 0.053 181.855 -11.483 -7.187 129.008 496.057 14.906 340.647 -36.608 -23.471 249.245 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4993.500S 2018-04-27T14:22:51.000+02:00 -18.80776 -18.77411 -18.76080 -10.02392 -10.00875 -9.98832 -9.97205 -9.94669 -9.94577 -9.94422 -9.94218 -9.93858 -9.91204 -9.88787 -9.88777 -9.88722 -9.88322 -9.88186 -9.88178 -9.87825 -1.01036 -0.96897 -0.93125 -0.82353 -0.77234 -0.74587 -0.71922 -0.71150 -0.70246 -0.68777 -0.67628 -0.61729 -0.60568 -0.58899 -0.58342 -0.54779 -0.52134 -0.51555 -0.50024 -0.48046 -0.47775 -0.44918 -0.44468 -0.43839 -0.43114 -0.41786 -0.41320 -0.40882 -0.40419 -0.39035 -0.38565 -0.37831 -0.37165 -0.36910 -0.36338 -0.35696 -0.34763 -0.34555 -0.34066 -0.33404 -0.32211 -0.30858 -0.30230 -0.29552 -0.29366 -0.28727 -0.28227 -0.28053 -0.27074 -0.26513 -0.26182 -0.26020 -0.25398 -0.24910 -0.24036 -0.22523 -0.22216 -0.11535 -0.07126 -0.06183 -0.04451 -0.03006 0.03469 0.04232 0.04467 0.04918 0.07212 0.08084 0.08233 0.09016 0.09389 0.10809 0.11493 0.11642 0.12544 0.13119 0.13512 0.13677 0.13895 0.14062 0.14508 0.14892 0.15126 0.16041 0.16645 0.17327 0.17531 0.17899 0.18083 0.18339 0.18746 0.19218 0.20011 0.21014 0.21863 0.22252 0.23146 0.24090 0.24805 0.24912 0.25801 0.26061 0.26944 0.27332 0.27942 0.28684 0.29306 0.29933 0.30258 0.30324 0.30588 0.31740 0.32046 0.32281 0.32709 0.33256 0.33628 0.33953 0.34428 0.34760 0.35667 0.36528 0.37012 0.37708 0.37775 0.38132 0.38644 0.39397 0.39502 0.40214 0.40764 0.41267 0.41846 0.42718 0.43399 0.43891 0.44680 0.44802 0.45655 0.46245 0.46826 0.47363 0.47522 0.48800 0.50285 0.50856 0.51509 0.52334 0.53527 0.55352 0.56038 0.56849 0.57761 0.58399 0.59226 0.61821 0.64529 0.65042 0.66439 0.68043 0.70524 0.71372 0.73507 0.74629 0.76473 0.78526 0.80035 0.83308 0.84458 0.85899 0.88564 0.89055 0.90471 0.91543 0.92829 0.93717 0.93921 0.94525 0.96346 0.97455 0.99491 1.00718 1.01959 1.02766 1.03436 1.06233 1.07021 1.07877 1.10054 1.11643 1.12695 1.13221 1.14262 1.15852 1.16734 1.17766 1.19624 1.20507 1.22867 1.25539 1.28016 1.29949 1.31776 1.34673 1.37650 1.42903 1.45418 1.52149 1.54602 1.66717 1.73158 1.77698 7.49512 22.26441 22.41736 22.46304 22.51429 22.53495 22.54508 22.56266 22.56690 22.59762 22.64811 22.65926 22.67262 22.67814 22.69090 22.70151 22.71170 22.74656 41.52381 41.52824 41.56883 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 Br O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.037871 -0.255305 -0.232885 -0.205242 -0.181116 -0.407249 -0.431872 -0.425030 -0.378107 -0.393764 -0.423494 -0.365596 0.218337 -0.423798 0.134270 0.307038 -0.329192 -0.334988 -0.193235 -0.185159 -0.207042 0.229743 0.196827 0.227142 0.258950 0.203044 0.194863 0.201350 0.217432 0.200968 0.198124 0.202277 0.199503 0.194428 0.194886 0.190519 0.255642 0.260133 0.249183 0.284566 0.256917 0.259062 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 Br O O O C C C C C C C C C C C C C C C C C 0.037871 -0.255305 -0.232885 -0.205242 0.048627 0.016720 0.030122 -0.028817 0.040293 0.006637 -0.029563 0.019809 0.218337 0.091977 0.134270 0.307038 -0.080009 -0.050422 0.063682 0.073903 -0.207042 0.00000 -3.37923888e-01 -6.41313860e-01 -3.76199640e-01 3.27994462e+02 5.33463709e-02 1.81855318e+02 -1.14831783e+01 -7.18660839e+00 1.29007641e+02 -12.4800 -1.4636 -0.0010 -0.0007 -0.0006 5.0460 6.3335 19.9574 29.4629 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 -7.4190 19.9285 28.8990 40.0951 57.2640 64.9000 82.8526 95.6043 149.2078 171.0156 173.0843 206.7769 218.2755 236.5533 247.2179 257.9746 269.2202 290.3581 321.5647 325.2618 345.6435 363.8698 403.0901 435.9175 450.3084 465.8515 477.7316 486.2355 530.0017 556.9098 620.3786 657.5841 683.2764 697.2294 718.9160 724.3469 756.5220 784.1225 785.9777 804.5770 818.3479 825.3209 848.9536 857.0996 869.7828 932.2862 947.3272 958.4232 959.7895 975.1272 986.8257 995.0722 1001.8601 1008.0256 1026.8721 1052.8562 1059.9033 1079.9745 1097.6468 1104.8293 1113.5106 1113.9864 1130.6329 1144.2729 1183.0589 1188.8165 1213.5680 1227.5401 1231.4084 1238.8626 1255.2613 1262.9543 1275.7903 1296.3155 1304.3541 1312.4720 1328.7091 1334.7637 1342.0370 1345.0073 1347.1236 1358.9105 1366.1942 1369.2086 1377.6553 1396.3064 1415.5413 1459.8754 1464.1332 1467.2358 1469.7312 1471.5796 1473.4696 1491.7161 1499.3108 1563.3069 1587.5912 1610.2298 1647.5597 2948.8924 2955.7741 2967.5812 2978.5255 2980.8923 2987.3158 2989.6125 2996.5067 3003.1316 3008.8336 3014.0818 3022.0693 3033.4866 3035.5891 3049.9474 3055.7966 3082.6495 3147.7927 3155.3264 3174.2302 3177.4243 4.4471 7.5180 4.3789 5.3469 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