Gaussian 09 GINC-KIMIK2019 CBGUSER 000279341 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 302.1742999999998 0 1 AuxInfo=1/0/N:14,15,22,23,20,21,13,18,19,11,8,9,16,17,10,12,7,4,5,6,1,2,3/E:(1,2)(3,4)(5,6)(8,9)(13,14)(19,20)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,13.3,14.3,19.1,20.1/rA:40OOOOO1O1NCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s2s8;s1s3s9;s1s8;s2s3;s4s11;s12;s12;s5s7;s6s7;s16;s17s18;s18;s19;s20;s21s22;s8;s9;s10;s11;s13;s13;s14;s14;s14;s15;s15;s15;s4;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24921.inp" -scrdir="/scratch/" chk=000279341.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000279341 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 16 16 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 10 11 11 12 12 13 13 14 14 14 15 15 15 16 17 18 18 19 20 20 21 21 22 22 23 10 11 9 12 10 12 13 36 16 17 8 16 17 9 11 24 10 25 26 13 27 14 15 28 29 30 31 32 33 34 35 18 19 19 20 21 22 37 23 38 23 39 40 1.4877 1.4822 1.4758 1.4973 1.4293 1.4981 1.4625 0.9926 1.2326 1.2573 1.4668 1.4306 1.4254 1.5512 1.5671 1.1053 1.5505 1.1031 1.1 1.5307 1.1078 1.53 1.5274 1.1115 1.1035 1.1038 1.1036 1.1014 1.1036 1.1032 1.1022 1.4946 1.496 1.4169 1.4027 1.4025 1.4196 1.0943 1.4198 1.0944 1.4182 1.0951 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 9 10 13 8 8 16 7 7 7 9 9 11 2 2 2 8 8 10 1 1 1 3 3 9 1 1 1 8 8 13 2 2 2 3 3 14 4 4 4 11 11 28 12 12 12 30 30 31 12 12 12 33 33 34 5 5 7 6 6 7 16 16 19 17 17 18 18 18 22 19 19 23 20 20 23 21 21 22 1 2 3 4 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 11 12 12 36 16 17 17 9 11 24 11 24 24 8 10 25 10 25 25 3 9 26 9 26 26 8 13 27 13 27 27 3 14 15 14 15 15 11 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 7 18 18 7 19 19 19 20 20 18 21 21 22 37 37 23 38 38 23 39 39 22 40 40 108.5176 109.7257 108.5279 107.3049 123.4138 124.8084 111.7654 114.0386 112.2775 105.9693 104.9656 108.3838 111.2461 109.3728 103.6057 110.0895 106.7697 112.9894 113.528 111.2285 104.4692 110.0618 106.1713 108.422 116.4143 106.2762 106.6652 108.6818 114.4382 110.3496 110.1531 104.9876 108.808 109.8123 110.6832 107.3487 114.7521 110.9242 111.3751 105.7175 109.2031 110.5635 109.0061 109.937 109.9937 109.841 108.8468 109.4487 108.7484 109.9908 109.9981 110.1619 108.8389 108.8366 108.9824 124.577 129.8246 105.5974 124.6601 129.6427 105.6959 108.4875 130.0156 121.4967 108.4526 130.093 121.4543 117.4879 120.8388 121.6733 117.5093 120.8563 121.6344 121.0242 119.6246 119.3511 121.0276 119.6287 119.3436 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 10 10 10 12 12 12 9 9 9 12 12 12 10 10 10 36 36 36 16 16 16 17 17 17 8 8 17 17 8 8 16 16 7 7 7 11 11 11 24 24 24 7 7 7 9 9 9 24 24 24 2 2 2 8 8 8 25 25 25 1 1 1 8 8 8 27 27 27 2 2 2 3 3 3 15 15 15 2 2 2 3 3 3 14 14 14 5 5 7 7 6 6 7 7 16 16 20 20 16 16 19 19 17 17 18 18 18 18 37 37 19 19 38 38 20 20 39 39 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 10 10 10 11 11 11 9 9 9 12 12 12 10 10 10 12 12 12 13 13 13 8 8 8 8 8 8 16 16 16 16 17 17 17 17 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 3 9 26 8 13 27 8 10 25 3 14 15 1 9 26 2 14 15 11 28 29 9 11 24 9 11 24 5 18 5 18 6 19 6 19 2 10 25 2 10 25 2 10 25 1 13 27 1 13 27 1 13 27 1 3 26 1 3 26 1 3 26 4 28 29 4 28 29 4 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 19 20 19 20 18 21 18 21 17 21 17 21 22 37 22 37 23 38 23 38 23 39 23 39 22 40 22 40 21 40 21 40 -145.2025 -31.0725 94.6137 26.897 149.3958 -91.8628 -128.0579 -14.4936 107.232 -0.661 117.8577 -115.7836 86.566 -26.4965 -152.2848 17.2912 -99.9552 134.114 -51.5397 70.3172 -171.424 128.382 -112.3891 9.2493 -53.0067 66.2222 -172.1393 -0.5647 179.1059 -179.337 0.3335 1.341 -179.0312 -179.9071 -0.2792 -132.262 116.2447 -9.2582 104.4467 -7.0466 -132.5495 -14.5074 -126.0006 108.4964 -135.8857 106.6736 -18.228 -11.4714 -128.9121 106.1863 105.5414 -11.8993 -136.8009 -92.5531 25.1043 145.8632 22.8753 140.5328 -98.7083 148.0518 -94.2908 26.4681 59.9813 -63.1368 176.9301 177.1995 54.0814 -65.8517 -57.7952 179.0867 59.1536 59.9935 179.8381 -60.4988 174.8661 -65.2893 54.3737 -63.4633 56.3813 176.0443 174.8762 -65.2524 54.9045 61.265 -178.8637 -58.7067 -62.205 57.6663 177.8233 179.3917 -0.4512 -0.2551 179.902 179.7097 -0.3183 0.1072 -179.9207 0.0921 -179.8828 179.9509 -0.024 179.8455 -0.1405 0.0203 -179.9656 -179.9544 -0.0218 0.0145 179.9471 -0.0087 -179.9822 179.9772 0.0036 -0.0028 179.9424 -179.9349 0.0103 0.0001 -179.9453 179.9737 0.0283 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 240 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 40 40 40 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= 14878 NPrTT= 76779 LenC2= 12782 LenP2D= 40481. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 6.57D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 38 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00140 0.00259 0.00342 0.00423 0.00621 0.00852 0.00890 0.01141 0.01237 0.01285 0.01435 0.01633 0.01733 0.01837 0.01844 0.01869 0.01955 0.01974 0.02001 0.03029 0.03569 0.03979 0.04285 0.04341 0.04670 0.04854 0.05021 0.05190 0.05208 0.05361 0.05504 0.05701 0.05714 0.05743 0.05760 0.05883 0.06061 0.07065 0.07992 0.08740 0.09248 0.09795 0.10436 0.11647 0.13157 0.13760 0.15024 0.15410 0.15762 0.15926 0.15973 0.15994 0.16001 0.16008 0.16023 0.16085 0.16107 0.16206 0.16749 0.18141 0.19017 0.20317 0.21026 0.21967 0.22002 0.22409 0.22795 0.23510 0.24068 0.24687 0.25320 0.25993 0.27148 0.27917 0.29574 0.29746 0.30162 0.30566 0.30780 0.31439 0.31674 0.32433 0.32758 0.32868 0.33057 0.33194 0.33250 0.33279 0.33315 0.33332 0.33363 0.33466 0.33549 0.33673 0.33754 0.34230 0.34236 0.34297 0.34322 0.34411 0.35692 0.37059 0.37744 0.39868 0.40538 0.41133 0.42287 0.43660 0.44835 0.46181 0.46903 0.49541 0.79316 0.99501 RFO step: Lambda=-1.25856943D-08. 1 2 0.00052381 0.00000023 0.00000030 0.00000021 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 D118 D119 D120 D121 2.80895 2.80464 2.77977 2.82323 2.70575 2.82905 2.76294 1.87557 2.36930 2.37776 2.76795 2.71006 2.69551 2.94511 2.94423 2.09023 2.95145 2.07881 2.08113 2.89050 2.09307 2.90019 2.87974 2.10084 2.08464 2.08573 2.08547 2.08159 2.08460 2.08461 2.08118 2.82717 2.82769 2.67744 2.65044 2.65054 2.68257 2.06802 2.68256 2.06812 2.67973 2.06939 2.06943 1.88217 1.90265 1.88863 1.87367 2.15070 2.18170 1.95072 1.99714 1.96853 1.85006 1.83048 1.89000 1.92738 1.97356 1.83209 1.87892 1.84844 1.95602 1.97275 1.94919 1.84512 1.90833 1.85497 1.88067 2.02626 1.82541 1.85948 1.90423 2.00986 1.93158 1.92681 1.81269 1.93795 1.89009 1.93581 1.88233 1.99506 1.93730 1.94301 1.84428 1.90721 1.93020 1.90101 1.91525 1.91596 1.93417 1.90015 1.91228 1.88551 1.92102 1.91798 1.91788 1.89877 1.90477 1.90316 2.17576 2.26636 1.84104 2.17940 2.25947 1.84430 1.89420 2.26876 2.12021 1.89448 2.26890 2.11980 2.05093 2.10909 2.12317 2.05102 2.10914 2.12303 2.11212 2.08805 2.08302 2.11229 2.08776 2.08314 -2.50290 -0.49281 1.70048 0.60438 2.74028 -1.46271 -1.85897 0.14784 2.25391 -0.38897 1.69255 -2.38670 1.59149 -0.41254 -2.59558 0.49895 -1.58404 2.50221 -0.91901 1.20972 -3.01220 2.21270 -1.97987 0.13119 -0.94228 1.14833 -3.02380 0.00374 3.13786 -3.12604 0.00807 0.01155 -3.13530 3.14108 -0.00577 -1.94647 2.33972 0.18113 2.17051 0.17352 -1.98507 0.11245 -1.88454 2.24005 -2.65140 1.59732 -0.60299 -0.46709 -2.50155 1.58132 1.56540 -0.46906 -2.66937 -1.91102 0.16272 2.25344 0.18119 2.25493 -1.93754 2.32923 -1.88021 0.21050 1.07714 -1.07233 3.11837 3.09215 0.94268 -1.14981 -0.98827 -3.13775 1.05295 1.03242 3.12007 -1.08179 3.03856 -1.15699 0.92435 -1.11209 0.97556 3.05689 3.06474 -1.12766 0.96659 1.11331 -3.07909 -0.98484 -1.04820 1.04259 3.13684 3.12634 -0.01107 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0.00055 0.00054 0.00055 0.00052 -0.00004 -0.00007 0.00004 0.00000 -0.00002 0.00003 -0.00008 -0.00004 0.00002 -0.00001 0.00006 0.00002 -0.00009 0.00006 -0.00013 0.00002 0.00005 -0.00008 0.00010 -0.00003 0.00012 0.00009 -0.00003 -0.00006 -0.00011 -0.00007 0.00002 0.00006 0.00000 -0.00004 0.00003 -0.00001 -0.00003 0.00001 -0.00004 0.00012 0.00003 -0.00012 -0.00003 -0.00001 0.00005 -0.00002 0.00001 -0.00004 0.00009 0.00006 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 -0.00004 0.00005 0.00003 0.00000 0.00002 -0.00002 0.00007 0.00005 -0.00002 -0.00006 0.00000 -0.00005 0.00006 0.00003 0.00002 -0.00005 -0.00004 -0.00003 0.00000 0.00000 0.00005 -0.00003 -0.00001 -0.00002 -0.00007 0.00002 0.00004 0.00002 -0.00002 0.00002 0.00000 -0.00004 -0.00007 0.00003 0.00010 -0.00001 0.00003 0.00000 0.00001 -0.00005 0.00002 -0.00001 0.00002 -0.00004 0.00004 0.00002 -0.00004 0.00000 0.00008 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00001 -0.00002 0.00003 -0.00001 0.00000 -0.00002 0.00003 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00019 -0.00022 -0.00022 0.00039 0.00038 0.00043 0.00009 0.00008 0.00008 -0.00005 -0.00003 -0.00013 0.00005 0.00006 0.00011 -0.00001 0.00002 -0.00005 -0.00020 -0.00025 -0.00025 -0.00027 -0.00025 -0.00030 -0.00019 -0.00018 -0.00022 0.00018 0.00005 0.00012 -0.00001 -0.00007 -0.00008 0.00000 -0.00001 0.00037 0.00033 0.00042 0.00031 0.00027 0.00035 0.00040 0.00035 0.00044 -0.00048 -0.00046 -0.00048 -0.00040 -0.00039 -0.00040 -0.00046 -0.00044 -0.00046 -0.00010 -0.00010 -0.00015 -0.00004 -0.00005 -0.00009 -0.00013 -0.00014 -0.00018 0.00009 0.00010 0.00013 0.00002 0.00004 0.00006 0.00002 0.00003 0.00006 0.00089 0.00090 0.00090 0.00088 0.00089 0.00089 0.00102 0.00103 0.00103 0.00110 0.00111 0.00106 0.00109 0.00110 0.00105 0.00099 0.00100 0.00095 -0.00011 -0.00015 0.00003 -0.00001 0.00002 0.00001 0.00003 0.00002 -0.00004 -0.00003 0.00000 0.00001 -0.00003 0.00004 -0.00008 0.00000 0.00008 -0.00003 0.00007 -0.00005 0.00007 0.00005 -0.00001 -0.00003 -0.00008 -0.00006 0.00004 0.00006 0.00001 -0.00001 0.00003 0.00001 2.80892 2.80465 2.77973 2.82335 2.70577 2.82893 2.76291 1.87556 2.36936 2.37775 2.76796 2.71002 2.69561 2.94517 2.94424 2.09022 2.95146 2.07881 2.08114 2.89049 2.09307 2.90019 2.87975 2.10084 2.08464 2.08573 2.08547 2.08159 2.08461 2.08461 2.08118 2.82719 2.82767 2.67742 2.65044 2.65055 2.68257 2.06802 2.68256 2.06812 2.67973 2.06939 2.06943 1.88209 1.90261 1.88867 1.87371 2.15070 2.18172 1.95070 1.99721 1.96858 1.85004 1.83042 1.89000 1.92733 1.97362 1.83213 1.87894 1.84839 1.95598 1.97272 1.94919 1.84512 1.90839 1.85494 1.88067 2.02624 1.82533 1.85951 1.90427 2.00988 1.93156 1.92683 1.81268 1.93792 1.89002 1.93584 1.88242 1.99505 1.93733 1.94301 1.84429 1.90716 1.93022 1.90101 1.91527 1.91592 1.93421 1.90016 1.91224 1.88550 1.92109 1.91791 1.91789 1.89877 1.90476 1.90316 2.17577 2.26633 1.84105 2.17938 2.25950 1.84430 1.89420 2.26874 2.12024 1.89449 2.26891 2.11978 2.05092 2.10909 2.12317 2.05102 2.10915 2.12302 2.11212 2.08805 2.08302 2.11230 2.08775 2.08314 -2.50309 -0.49303 1.70027 0.60477 2.74067 -1.46228 -1.85889 0.14792 2.25399 -0.38901 1.69252 -2.38682 1.59154 -0.41249 -2.59547 0.49894 -1.58401 2.50216 -0.91921 1.20948 -3.01245 2.21243 -1.98012 0.13089 -0.94248 1.14815 -3.02402 0.00392 3.13791 -3.12592 0.00806 0.01148 -3.13538 3.14108 -0.00578 -1.94610 2.34005 0.18155 2.17082 0.17378 -1.98472 0.11285 -1.88419 2.24050 -2.65187 1.59686 -0.60347 -0.46749 -2.50194 1.58092 1.56495 -0.46951 -2.66983 -1.91111 0.16262 2.25329 0.18116 2.25489 -1.93763 2.32910 -1.88035 0.21032 1.07723 -1.07223 3.11850 3.09217 0.94272 -1.14974 -0.98826 -3.13771 1.05301 1.03331 3.12097 -1.08088 3.03944 -1.15610 0.92524 -1.11106 0.97659 3.05792 3.06584 -1.12655 0.96765 1.11440 -3.07799 -0.98379 -1.04721 1.04358 3.13779 3.12623 -0.01122 -0.00721 3.13853 3.13697 -0.00461 0.00098 -3.14060 0.00388 -3.13773 -3.14143 0.00015 3.13753 -0.00400 0.00054 -3.14098 3.14114 -0.00094 -0.00043 3.14067 -0.00094 3.14137 3.14059 -0.00029 0.00003 3.14115 -3.14107 0.00004 0.00067 -3.14045 3.14155 0.00043 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000005 0.002603 0.000524 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.772488e-08 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 1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 10 11 11 12 12 13 13 14 14 14 15 15 15 16 17 18 18 19 20 20 21 21 22 22 23 10 11 9 12 10 12 13 36 16 17 8 16 17 9 11 24 10 25 26 13 27 14 15 28 29 30 31 32 33 34 35 18 19 19 20 21 22 37 23 38 23 39 40 1.4864 1.4842 1.471 1.494 1.4318 1.4971 1.4621 0.9925 1.2538 1.2583 1.4647 1.4341 1.4264 1.5585 1.558 1.1061 1.5618 1.1001 1.1013 1.5296 1.1076 1.5347 1.5239 1.1117 1.1031 1.1037 1.1036 1.1015 1.1031 1.1031 1.1013 1.4961 1.4964 1.4168 1.4026 1.4026 1.4196 1.0944 1.4196 1.0944 1.4181 1.0951 1.0951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 9 10 13 8 8 16 7 7 7 9 9 11 2 2 2 8 8 10 1 1 1 3 3 9 1 1 1 8 8 13 2 2 2 3 3 14 4 4 4 11 11 28 12 12 12 30 30 31 12 12 12 33 33 34 5 5 7 6 6 7 16 16 19 17 17 18 18 18 22 19 19 23 20 20 23 21 21 22 1 2 3 4 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 11 12 12 36 16 17 17 9 11 24 11 24 24 8 10 25 10 25 25 3 9 26 9 26 26 8 13 27 13 27 27 3 14 15 14 15 15 11 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 7 18 18 7 19 19 19 20 20 18 21 21 22 37 37 23 38 38 23 39 39 22 40 40 107.8405 109.0137 108.2103 107.3536 123.2261 125.0021 111.768 114.428 112.7883 106.0004 104.8788 108.2892 110.4307 113.0769 104.9712 107.6543 105.9077 112.0715 113.0301 111.6803 105.7176 109.3395 106.2818 107.7546 116.0963 104.5881 106.5406 109.1044 115.1562 110.6716 110.3981 103.8593 111.0366 108.2944 110.9138 107.8493 114.3087 110.9993 111.3261 105.6695 109.2751 110.5925 108.9201 109.7356 109.7765 110.8198 108.8703 109.5657 108.0315 110.0661 109.8924 109.8867 108.7913 109.135 109.0432 124.6621 129.8527 105.4836 124.8702 129.4583 105.6707 108.5299 129.9905 121.4792 108.5458 129.9985 121.4557 117.5094 120.842 121.6486 117.5146 120.845 121.6405 121.0156 119.6364 119.348 121.0254 119.6197 119.3548 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 10 10 10 12 12 12 9 9 9 12 12 12 10 10 10 36 36 36 16 16 16 17 17 17 8 8 17 17 8 8 16 16 7 7 7 11 11 11 24 24 24 7 7 7 9 9 9 24 24 24 2 2 2 8 8 8 25 25 25 1 1 1 8 8 8 27 27 27 2 2 2 3 3 3 15 15 15 2 2 2 3 3 3 14 14 14 5 5 7 7 6 6 7 7 16 16 20 20 16 16 19 19 17 17 18 18 18 18 37 37 19 19 38 38 20 20 39 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 10 10 10 11 11 11 9 9 9 12 12 12 10 10 10 12 12 12 13 13 13 8 8 8 8 8 8 16 16 16 16 17 17 17 17 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 3 9 26 8 13 27 8 10 25 3 14 15 1 9 26 2 14 15 11 28 29 9 11 24 9 11 24 5 18 5 18 6 19 6 19 2 10 25 2 10 25 2 10 25 1 13 27 1 13 27 1 13 27 1 3 26 1 3 26 1 3 26 4 28 29 4 28 29 4 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 19 20 19 20 18 21 18 21 17 21 17 21 22 37 22 37 23 38 23 38 23 39 23 39 22 40 22 40 21 40 21 -143.4056 -28.2358 97.4306 34.6286 157.0067 -83.8074 -106.5114 8.4704 129.1396 -22.2862 96.9762 -136.7476 91.1858 -23.637 -148.7155 28.5876 -90.7586 143.366 -52.6554 69.3121 -172.5865 126.7785 -113.4381 7.5165 -53.9889 65.7946 -173.2508 0.2144 179.7859 -179.1088 0.4626 0.6619 -179.6395 179.9708 -0.3306 -111.5246 134.056 10.3781 124.3612 9.9418 -113.7361 6.443 -107.9764 128.3457 -151.914 91.5199 -34.5487 -26.7622 -143.3283 90.6031 89.6909 -26.8752 -152.9438 -109.4933 9.3233 129.1124 10.3816 129.1983 -111.0127 133.4553 -107.7281 12.0609 61.7157 -61.44 178.6695 177.1672 54.0115 -65.879 -56.624 -179.7796 60.3298 59.1536 178.7666 -61.9817 174.0964 -66.2906 52.9611 -63.7178 55.8953 175.1469 175.5965 -64.6102 55.3817 63.7877 -176.419 -56.427 -60.0575 59.7358 179.7278 179.126 -0.6344 -0.4149 179.8247 179.7339 -0.2644 0.0542 -179.9441 0.2247 -179.7769 -179.9905 0.0079 179.7688 -0.2313 0.0351 -179.9649 179.9694 -0.0519 -0.0286 179.9501 -0.0574 179.9847 179.9427 -0.0152 0.0061 179.9779 -179.9725 -0.0006 0.0377 -179.9342 179.9958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 302.1742999999998 AuxInfo=1/0/N:14,15,22,23,20,21,13,18,19,11,8,9,16,17,10,12,7,4,5,6,1,2,3/E:(1,2)(3,4)(5,6)(8,9)(13,14)(19,20)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,13.3,14.3,19.1,20.1/rA:40OOOOO1O1NCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s2s8;s1s3s9;s1s8;s2s3;s4s11;s12;s12;s5s7;s6s7;s16;s17s18;s18;s19;s20;s21s22;s8;s9;s10;s11;s13;s13;s14;s14;s14;s15;s15;s15;s4;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.076772 0.000000 2.407453 2.376193 0.000000 2.842961 5.248312 5.113805 0.000000 5.252510 4.616851 6.425326 5.538557 0.000000 3.760864 4.559949 4.612911 5.472069 4.684830 0.000000 3.617167 3.633433 4.776494 4.743614 2.359530 2.377167 0.000000 2.440193 2.470422 3.602795 3.884813 2.945333 2.982708 1.466822 0.000000 2.402073 1.475758 2.383584 4.767583 4.175644 3.093659 2.532135 1.551245 0.000000 1.487659 2.378772 1.429294 4.310983 5.416042 3.298572 3.535153 2.489670 1.550530 0.000000 1.482194 3.355894 3.599425 2.465964 3.983586 3.295027 2.519926 1.567064 2.473370 2.410523 0.000000 3.110894 1.497317 1.498057 5.462856 6.031346 5.340556 4.870176 3.591611 2.431343 2.376517 3.968151 0.000000 2.416886 4.129546 4.567007 1.462480 4.172133 4.731681 3.530960 2.604535 3.684630 3.664805 1.530729 4.662711 0.000000 3.355875 2.461709 2.490816 5.027275 6.417497 6.364414 5.600967 4.170258 3.478666 3.281677 4.210023 1.529999 4.400672 0.000000 4.540023 2.474927 2.437568 6.986497 7.046292 6.227588 5.932919 4.827133 3.470888 3.536916 5.404371 1.527410 6.172806 2.575033 0.000000 4.859879 4.526117 6.045063 5.467610 1.232637 3.565984 1.430566 2.551307 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5.482663 6.565311 7.882359 6.425751 8.363723 6.562359 8.450854 9.396149 2.932356 4.539597 2.176821 3.452855 1.094350 3.975474 2.200679 3.468697 5.364381 6.452367 8.382195 6.465804 6.797176 5.779458 8.200235 9.525986 7.944809 10.385006 9.256229 9.500615 8.489647 0.000000 7.007981 7.051197 8.024820 7.685383 5.765081 3.057608 4.242410 5.497326 5.903059 6.742515 5.968513 8.297708 6.917500 9.058811 9.260354 4.539274 2.932822 3.452763 2.176940 3.975527 1.094401 3.468775 2.200633 6.299212 5.198694 6.523452 5.268775 7.699337 6.522797 9.360891 10.016627 8.586875 10.174514 9.618140 8.896615 8.091567 5.069793 0.000000 9.327276 8.750921 10.451898 9.376851 5.357019 6.356783 5.726360 7.159229 8.064839 9.321744 7.978147 10.155797 8.321659 10.488635 11.131870 4.786196 5.367761 3.409961 3.893490 2.179844 3.454002 1.095075 2.175371 7.346604 7.665732 9.566625 7.700969 8.789378 7.520638 10.360910 11.569160 9.989125 12.155441 11.091304 11.033276 10.078390 2.535355 4.365612 0.000000 9.028522 8.756982 10.109349 9.335735 6.357356 5.352482 5.724203 7.164526 7.809116 8.871243 7.801241 10.129110 8.461325 10.735003 11.075881 5.367148 4.786456 3.893173 3.409962 3.453988 2.179677 2.175461 1.095095 7.702471 7.182279 8.826139 7.238425 9.147259 7.813150 10.833463 11.770902 10.246683 12.067675 11.241757 10.783097 9.915582 4.365703 2.534981 2.491599 0.000000 0.4747468 0.1517377 0.1417772 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= 253 254 254 254 254 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 14878 NPrTT= 76779 LenC2= 12839 LenP2D= 40674. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 6.57D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 255 255 255 255 256 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1124.18429569711 -1123.96327779836 0.221017898745 -1124.49091800451 -0.527640206148 -1124.58641416575 -0.095496161234 -1124.61369462123 -0.027280455487 -1124.61813606255 -0.004441441319 -1124.61873044889 -0.000594386338 -1124.61882890172 -0.000098452830 -1124.61883396635 -0.000005064634 -1124.61883947696 -0.000005510602 -1124.61883913179 0.000000345165 -1124.61883987070 -0.000000738908 -1124.61884001561 -0.000000144913 -1124.61884005994 -0.000000044323 -1124.61884006174 -0.000000001807 -1124.61884006209 -0.000000000352 -1124.61884006217 -0.000000000073 -1124.61884006216 0.000000000009 -1124.61884006 18 1.119551311465e+03 -6.627426320771e+03 2.383915779675e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353256. IVT= 230886 IEndB= 230886 NGot= 939524096 MDV= 327475521 LenX= 327475521 LenY= 327405384 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.68874902e+00 -1.03057792e+00 6.43271143e-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 8 8 8 8 8 8 7 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 0.000013772 0.000073414 0.000029201 -0.000027544 -0.000318025 0.000230091 0.000025213 -0.000128932 0.000034293 -0.000007857 0.000003205 -0.000046186 -0.005193773 -0.008904531 -0.027578166 -0.000547327 0.000489530 0.001238183 -0.001576557 0.001480462 0.003903748 0.000392074 0.000112057 0.000302891 -0.000009882 0.000123135 -0.000145028 0.000037929 0.000054570 -0.000100530 0.000011735 -0.000067612 0.000000073 -0.000019514 0.000138509 -0.000106041 -0.000034753 0.000013672 0.000072328 0.000024505 0.000042776 -0.000009904 -0.000044889 0.000006428 -0.000024557 0.005481848 0.006722077 0.021383072 -0.000431603 -0.000337816 -0.001134299 0.001653882 0.000441658 0.001828819 0.000508640 -0.000122401 -0.000184682 -0.000403094 0.000119043 0.000217421 0.000249747 0.000015121 0.000110091 -0.000022731 0.000034312 0.000093427 -0.000172093 0.000005631 -0.000031021 -0.000095446 0.000008554 -0.000035455 0.000080847 0.000083498 -0.000027213 -0.000042320 -0.000030557 0.000027911 -0.000008433 -0.000033802 -0.000000094 -0.000009149 -0.000009917 -0.000015701 0.000021615 0.000022800 -0.000009091 0.000017222 0.000002124 -0.000014904 -0.000008535 -0.000020244 -0.000013157 -0.000015210 0.000015507 0.000015771 -0.000009028 -0.000003784 -0.000012076 0.000005405 -0.000005518 -0.000004081 -0.000005620 0.000009613 0.000000368 0.000022263 -0.000009278 0.000002715 0.000059875 -0.000033317 -0.000062331 0.000035429 0.000006302 0.000032665 0.000035448 0.000000494 0.000020356 0.000007911 0.000001242 0.000011092 0.027578166 0.003452508 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1124.61979683047 -1124.61981179051 -0.000014960048 -1124.61981165551 0.000000135007 -1124.61981191148 -0.000000255978 -1124.61981192236 -0.000000010875 -1124.61981193370 -0.000000011340 -1124.61981193434 -0.000000000638 -1124.61981193436 -0.000000000024 -1124.61981193434 0.000000000021 -1124.61981193 9 1.119471638163e+03 -6.629031698926e+03 2.384712994084e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353256. IVT= 230886 IEndB= 230886 NGot= 939524096 MDV= 327475521 LenX= 327475521 LenY= 327405384 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.787338 -18.786097 -18.785876 -18.780874 -18.779992 -18.757013 -14.075004 -10.043766 -10.042666 -10.015274 -10.011736 -9.975841 -9.970746 -9.966770 -9.954513 -9.954155 -9.951099 -9.949179 -9.949091 -9.947498 -9.947208 -9.892326 -9.892161 -1.010730 -1.003141 -0.985527 -0.952475 -0.924474 -0.914821 -0.901956 -0.823533 -0.762441 -0.736465 -0.721385 -0.707647 -0.675305 -0.636803 -0.635446 -0.629550 -0.600908 -0.580066 -0.565730 -0.553381 -0.534570 -0.529684 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0.48213 0.15976 0.51043 0.21752 0.51046 0.21770 0.51380 0.24401 0.51381 0.24415 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 O O O O O O N 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 -0.288439 -0.279503 -0.233484 -0.433292 -0.191607 -0.202027 -0.285310 -0.087066 -0.148685 -0.096532 -0.080847 0.336174 -0.335373 -0.671051 -0.692377 0.083999 0.073200 0.178063 0.195963 -0.352095 -0.350805 -0.208727 -0.209081 0.279978 0.280708 0.263590 0.271216 0.194299 0.221887 0.223941 0.225940 0.243042 0.223001 0.222111 0.242958 0.358111 0.272049 0.271842 0.242190 0.242037 0.00000 1.61102138e+00 -9.31309069e-01 3.81285063e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.0948 -2.3672 0.9691 4.8280 -102.5321 -146.8695 -140.1755 4.9621 5.3901 3.0759 27.3269 -17.0105 -10.3165 4.9621 5.3901 3.0759 182.2144 -18.1659 12.9801 -0.7958 -36.1351 -10.2841 17.8731 -2.9003 22.4858 -0.7410 -6540.4792 -1817.8305 -1315.9421 -92.8004 130.8160 -51.8002 227.1191 -36.6198 122.7024 -1503.6063 -1411.2355 -549.1752 100.7442 -61.8533 -6.5687 0 -1124.6198119 5.645E-9 1.136E-5 20.3169137,-12.6468689,-7.6700448,3.6892339,4.0074227,2.286863 C01 [X(C16H17N1O6)] 1.6110214 -0.9313091 0.3812851 @ -0.000000716 -0.000001681 -0.000005418 0.000030930 -0.000002524 -0.000008606 0.000000985 -0.000019918 -0.000012446 0.000000963 -0.000006858 -0.000002658 -0.000010002 -0.000002625 -0.000024215 0.000001641 0.000005944 0.000003020 0.000015377 -0.000010979 -0.000039330 0.000013302 -0.000009088 -0.000001171 -0.000009694 0.000001765 0.000018074 0.000004860 0.000013418 0.000003853 -0.000014911 0.000002013 -0.000005178 -0.000039406 0.000026983 0.000031256 0.000009482 0.000005607 -0.000002590 -0.000004065 0.000001068 0.000004686 -0.000000972 0.000004112 0.000005095 0.000002341 -0.000014348 0.000056913 0.000022448 0.000012532 -0.000003496 -0.000007309 0.000008712 -0.000009584 -0.000014964 -0.000006879 -0.000007615 -0.000009493 -0.000009121 -0.000005767 0.000010181 -0.000008719 0.000000155 0.000003726 -0.000003717 0.000000332 -0.000000998 -0.000000682 -0.000004396 -0.000004409 0.000003659 0.000003625 -0.000006896 0.000008837 -0.000002486 0.000004199 0.000004127 -0.000000327 0.000008050 -0.000001868 -0.000004766 0.000000513 -0.000004518 0.000002464 0.000003865 -0.000006232 -0.000008950 -0.000004980 0.000000394 0.000006457 -0.000000110 0.000005927 0.000007174 0.000001004 -0.000004837 -0.000000596 -0.000003308 0.000002972 0.000006873 0.000002273 0.000006088 0.000012088 -0.000004212 0.000010841 0.000009517 -0.000001052 0.000003267 -0.000008479 -0.000003980 -0.000006991 0.000000504 0.000004233 0.000003105 -0.000005732 -0.000000877 -0.000007684 -0.000002578 0.000001983 -0.000002099 -0.000005699 302.1742999999998 AuxInfo=1/0/N:14,15,22,23,20,21,13,18,19,11,8,9,16,17,10,12,7,4,5,6,1,2,3/E:(1,2)(3,4)(5,6)(8,9)(13,14)(19,20)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,13.3,14.3,19.1,20.1/rA:40OOOOO1O1NCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s2s8;s1s3s9;s1s8;s2s3;s4s11;s12;s12;s5s7;s6s7;s16;s17s18;s18;s19;s20;s21s22;s8;s9;s10;s11;s13;s13;s14;s14;s14;s15;s15;s15;s4;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000279341 EM64L-G09RevD.01 27-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C16H17NO6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 302.1742999999998 0 1 AuxInfo=1/0/N:14,15,22,23,20,21,13,18,19,11,8,9,16,17,10,12,7,4,5,6,1,2,3/E:(1,2)(3,4)(5,6)(8,9)(13,14)(19,20)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,13.3,14.3,19.1,20.1/rA:40OOOOO1O1NCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s2s8;s1s3s9;s1s8;s2s3;s4s11;s12;s12;s5s7;s6s7;s16;s17s18;s18;s19;s20;s21s22;s8;s9;s10;s11;s13;s13;s14;s14;s14;s15;s15;s15;s4;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26634.inp" -scrdir="/scratch/" chk=000279341-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000279341 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 16 16 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000199 0.000058 0.067146 0.027296 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.866403e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2000.2272911895 264 620 264 84 84 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 40 40 40 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 0 302.1742999999998 AuxInfo=1/0/N:14,15,22,23,20,21,13,18,19,11,8,9,16,17,10,12,7,4,5,6,1,2,3/E:(1,2)(3,4)(5,6)(8,9)(13,14)(19,20)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,13.3,14.3,19.1,20.1/rA:40OOOOO1O1NCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s2s8;s1s3s9;s1s8;s2s3;s4s11;s12;s12;s5s7;s6s7;s16;s17s18;s18;s19;s20;s21s22;s8;s9;s10;s11;s13;s13;s14;s14;s14;s15;s15;s15;s4;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.304625 0.000000 2.414973 2.354724 0.000000 2.859690 5.722394 5.193021 0.000000 5.166962 4.477523 6.221332 5.468662 0.000000 4.057958 4.494912 5.041326 5.360870 4.711513 0.000000 3.681676 3.527923 4.822102 4.653019 2.381985 2.381190 0.000000 2.407269 2.527820 3.528930 3.882381 2.956143 2.990675 1.464734 0.000000 2.430360 1.470991 2.396537 4.837831 4.181045 3.132027 2.542126 1.558488 0.000000 1.486433 2.406281 1.431819 4.317811 5.406089 3.712920 3.679740 2.490493 1.561842 0.000000 1.484155 3.581320 3.589710 2.465801 4.000098 3.296643 2.518072 1.558017 2.470483 2.400823 0.000000 3.163566 1.493991 1.497067 5.688479 5.604241 5.510779 4.709450 3.435062 2.414080 2.372982 3.976277 0.000000 2.415563 4.600469 4.618287 1.462084 4.059192 4.595837 3.397551 2.606363 3.786116 3.689525 1.529588 4.819030 0.000000 3.289938 2.496690 2.497370 5.193695 5.465824 6.308960 5.075597 3.701696 3.292595 3.188821 4.020260 1.534715 4.364004 0.000000 4.591636 2.446129 2.441720 7.181515 6.768336 6.585808 5.950130 4.812790 3.601244 3.596691 5.463197 1.523891 6.342277 2.569649 0.000000 4.862642 4.356753 5.983972 5.363126 1.253781 3.571965 1.434103 2.550314 3.724562 4.973635 3.608126 5.602647 4.022694 5.752844 6.782617 0.000000 4.294759 4.365011 5.394059 5.299050 3.565386 1.258258 1.426404 2.564556 3.162123 4.115875 3.222335 5.554095 4.294505 6.168387 6.691492 2.368228 0.000000 5.968371 5.507926 7.102619 6.360145 2.492832 3.591942 2.332473 3.749946 4.743909 5.984251 4.664885 6.842042 5.164564 7.155435 7.943896 1.496072 2.365405 0.000000 5.701243 5.513120 6.814689 6.326044 3.588625 2.493065 2.329535 3.755710 4.493858 5.581204 4.491733 6.819284 5.292353 7.360138 7.898945 2.364939 1.496350 1.416840 0.000000 7.325691 6.733996 8.453892 7.488766 3.202861 4.881766 3.710122 5.085362 6.091137 7.371737 5.987476 8.096053 6.315735 8.340301 9.142539 2.627244 3.705216 1.402555 2.459670 0.000000 6.879660 6.742905 7.957641 7.429924 4.879600 3.199206 3.706503 5.094203 5.692762 6.698269 5.712070 8.057199 6.527456 8.695268 9.063297 3.704691 2.627630 2.459432 1.402606 2.881172 0.000000 8.278556 7.773781 9.403951 8.443717 4.591011 5.267165 4.688266 6.137500 7.021586 8.251997 6.949240 9.167040 7.381654 9.544212 10.170169 3.860559 4.273920 2.412790 2.798557 1.419553 2.470035 0.000000 8.087901 7.777620 9.188337 8.417860 5.267523 4.588063 4.686780 6.141034 6.855077 7.964354 6.834036 9.150192 7.471560 9.698854 10.135264 4.273300 3.860965 2.798217 2.412897 2.469918 1.419549 1.418054 0.000000 2.914470 2.504194 3.828035 4.086293 2.463717 4.031735 2.064477 1.106099 2.175838 3.127111 2.203181 3.338293 2.676130 3.238272 4.698965 2.563350 3.414659 3.995032 4.359536 5.186849 5.753110 6.400693 6.634532 0.000000 3.286379 2.086969 3.080700 5.629827 4.502817 2.581863 2.605215 2.219786 1.100059 2.234678 3.188791 3.195835 4.609779 4.287482 4.081096 3.810531 2.770469 4.525198 4.048861 5.851749 5.093162 6.614239 6.297791 2.974603 0.000000 2.122861 3.264607 2.055391 4.752651 6.158983 3.498337 4.151094 3.225762 2.272753 1.101287 2.961823 3.266363 4.340071 4.221079 4.244461 5.545993 4.219853 6.351678 5.709497 7.751538 6.658762 8.476907 8.006665 4.048990 2.485655 0.000000 2.122628 4.316590 4.202989 2.708017 4.475129 2.668400 2.631397 2.207390 2.982321 2.842088 1.107606 4.807022 2.178856 5.040887 6.227944 3.815316 2.830619 4.554299 4.100578 5.877335 5.153550 6.652354 6.349961 3.084522 3.380064 3.007703 0.000000 2.660091 4.336673 4.471011 2.134444 4.008120 5.329157 3.811493 2.810436 3.876408 3.844544 2.167536 4.400351 1.111714 3.644183 5.886908 4.271119 4.936666 5.594581 5.912045 6.695499 7.229137 7.884368 8.112818 2.462088 4.842853 4.693480 3.093248 0.000000 3.391800 5.196726 5.553279 2.055688 3.570981 4.631933 3.243151 2.919017 4.343519 4.529206 2.177959 5.642572 1.103142 5.205430 7.154691 3.550965 4.112273 4.563429 4.835233 5.580716 6.028289 6.638432 6.828103 2.936612 5.032426 5.131437 2.527747 1.802258 0.000000 4.188806 2.740412 3.447845 5.859789 5.236929 6.809760 5.288440 4.064871 3.796566 4.063358 4.654311 2.171992 4.875844 1.103722 2.855728 5.715845 6.493667 7.145462 7.533276 8.214823 8.891799 9.480588 9.776571 3.357553 4.722859 5.121652 5.710450 4.038633 5.562960 0.000000 3.785853 3.448694 2.798579 5.573049 6.516967 7.171818 6.092017 4.674722 4.196671 3.760076 4.753129 2.172410 4.987552 1.103583 2.796110 6.815244 7.134966 8.219302 8.380483 9.417344 9.702196 10.617260 10.742722 4.271842 5.170462 4.679634 5.740633 4.240959 5.917128 1.795550 0.000000 2.579552 2.778426 2.708472 4.129751 4.922906 5.846657 4.523377 3.111475 3.114812 2.942768 3.164974 2.184138 3.305179 1.101531 3.515530 5.203733 5.659537 6.628680 6.848550 7.826099 8.202298 9.038932 9.201569 2.643304 4.203485 4.006994 4.233238 2.559270 4.171570 1.801631 1.784331 0.000000 4.942691 3.411720 2.715770 7.457876 7.659867 7.388305 6.832773 5.592612 4.427040 4.082290 6.013790 2.166256 6.789542 2.829318 1.103124 7.710049 7.574892 8.913660 8.845298 10.138324 10.016139 11.180776 11.126490 5.474175 4.976033 4.657748 6.788776 6.287769 7.693540 3.237502 2.605915 3.808146 0.000000 5.324101 2.726658 3.408506 7.750101 6.671052 7.122822 6.207116 5.167953 4.113284 4.422553 6.014481 2.164050 6.783109 2.824149 1.103130 6.833331 7.059343 8.014513 8.132480 9.110046 9.320514 10.188997 10.282345 4.858802 4.573398 5.163346 6.848642 6.216710 7.504571 2.665729 3.137253 3.844361 1.793809 0.000000 4.904445 2.649612 2.651084 7.657619 7.089868 6.310488 6.013396 5.028655 3.612963 3.657642 5.741838 2.162614 6.820523 3.511132 1.101311 6.932044 6.543124 7.941046 7.742787 9.148602 8.796542 10.059985 9.904322 5.110968 3.800361 4.065410 6.353445 6.516380 7.599388 3.842860 3.804016 4.332475 1.796172 1.795152 0.000000 2.410537 5.517714 4.606778 0.992510 6.028609 5.519754 5.017061 4.036150 4.690814 3.879136 2.571812 5.263274 1.997103 4.810257 6.698001 5.894840 5.630136 6.943589 6.809309 8.153235 7.919747 9.104545 9.002327 4.292711 5.521405 4.265410 2.879237 2.439835 2.872034 5.611456 5.044727 3.817205 6.861433 7.358057 7.173086 0.000000 7.762569 7.035930 8.872667 7.785066 3.063919 5.768222 4.247746 5.482663 6.565312 7.882359 6.425751 8.363723 6.562359 8.450853 9.396149 2.932357 4.539597 2.176821 3.452856 1.094350 3.975474 2.200678 3.468697 5.364381 6.452367 8.382194 6.465804 6.797175 5.779457 8.200234 9.525986 7.944810 10.385005 9.256229 9.500615 8.489647 0.000000 7.007982 7.051197 8.024820 7.685382 5.765080 3.057608 4.242410 5.497327 5.903060 6.742515 5.968513 8.297708 6.917500 9.058811 9.260354 4.539274 2.932822 3.452763 2.176940 3.975527 1.094401 3.468775 2.200633 6.299212 5.198694 6.523452 5.268775 7.699337 6.522797 9.360890 10.016627 8.586875 10.174514 9.618139 8.896616 8.091568 5.069793 0.000000 9.327276 8.750921 10.451898 9.376851 5.357019 6.356783 5.726360 7.159229 8.064839 9.321744 7.978147 10.155797 8.321659 10.488635 11.131870 4.786196 5.367760 3.409961 3.893490 2.179844 3.454001 1.095075 2.175370 7.346604 7.665732 9.566624 7.700969 8.789378 7.520638 10.360910 11.569159 9.989125 12.155440 11.091304 11.033276 10.078391 2.535355 4.365611 0.000000 9.028522 8.756982 10.109349 9.335735 6.357356 5.352482 5.724203 7.164526 7.809116 8.871243 7.801240 10.129110 8.461325 10.735003 11.075881 5.367148 4.786455 3.893174 3.409962 3.453988 2.179676 2.175462 1.095095 7.702471 7.182278 8.826138 7.238425 9.147259 7.813150 10.833463 11.770901 10.246683 12.067674 11.241757 10.783097 9.915581 4.365704 2.534980 2.491599 0.000000 C16H17NO6 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 0 302.1742999999998 AuxInfo=1/0/N:14,15,22,23,20,21,13,18,19,11,8,9,16,17,10,12,7,4,5,6,1,2,3/E:(1,2)(3,4)(5,6)(8,9)(13,14)(19,20)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,13.3,14.3,19.1,20.1/rA:40OOOOO1O1NCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s2s8;s1s3s9;s1s8;s2s3;s4s11;s12;s12;s5s7;s6s7;s16;s17s18;s18;s19;s20;s21s22;s8;s9;s10;s11;s13;s13;s14;s14;s14;s15;s15;s15;s4;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4747468 0.1517378 0.1417772 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= 14878 NPrTT= 76779 LenC2= 12839 LenP2D= 40674. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 6.57D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 252 254 254 254 255 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1124.18374739117 -1123.94169069640 0.242056694768 -1124.48433622667 -0.542645530275 -1124.58267975491 -0.098343528236 -1124.61528183361 -0.032602078695 -1124.61948671690 -0.004204883291 -1124.61965311761 -0.000166400710 -1124.61968783399 -0.000034716386 -1124.61970018903 -0.000012355035 -1124.61972346387 -0.000023274841 -1124.61972300208 0.000000461786 -1124.61972396692 -0.000000964839 -1124.61972428908 -0.000000322163 -1124.61972435466 -0.000000065574 -1124.61972435814 -0.000000003487 -1124.61972435885 -0.000000000703 -1124.61972435898 -0.000000000128 -1124.61972435896 0.000000000016 -1124.61972436 18 1.119471964734e+03 -6.629032729300e+03 2.384713749018e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=621353692. IVT= 231322 IEndB= 231322 NGot= 939524096 MDV= 327475085 LenX= 327475085 LenY= 327404948 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523428 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=621134288. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.51D-14 1.00D-09 XBig12= 4.98D+02 1.55D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.51D-14 1.00D-09 XBig12= 3.24D+02 4.47D+00. 120 vectors produced by pass 2 Test12= 1.51D-14 1.00D-09 XBig12= 1.13D+00 1.15D-01. 120 vectors produced by pass 3 Test12= 1.51D-14 1.00D-09 XBig12= 7.36D-04 2.94D-03. 97 vectors produced by pass 4 Test12= 1.51D-14 1.00D-09 XBig12= 1.44D-07 2.57D-05. 13 vectors produced by pass 5 Test12= 1.51D-14 1.00D-09 XBig12= 9.18D-12 2.76D-07. 2 vectors produced by pass 6 Test12= 1.51D-14 1.00D-09 XBig12= 1.94D-15 4.08D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 592 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 197.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 266.191 3.288 137.756 2.151 1.169 187.122 427.168 19.095 212.155 -6.156 0.867 458.114 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4290.800S 2018-04-27T21:27:41.000+02:00 -18.78731 -18.78610 -18.78590 -18.78085 -18.77998 -18.75702 -14.07499 -10.04376 -10.04266 -10.01526 -10.01172 -9.97584 -9.97074 -9.96676 -9.95451 -9.95415 -9.95109 -9.94918 -9.94909 -9.94749 -9.94720 -9.89232 -9.89216 -1.01072 -1.00314 -0.98553 -0.95246 -0.92447 -0.91481 -0.90195 -0.82353 -0.76244 -0.73646 -0.72139 -0.70764 -0.67530 -0.63680 -0.63545 -0.62955 -0.60090 -0.58006 -0.56572 -0.55338 -0.53456 -0.52968 -0.49448 -0.48374 -0.47175 -0.45816 -0.45260 -0.44714 -0.43625 -0.42744 -0.42504 -0.42412 -0.41860 -0.40336 -0.39812 -0.39702 -0.38962 -0.38076 -0.37435 -0.37087 -0.35994 -0.35811 -0.35432 -0.35304 -0.34902 -0.34560 -0.34014 -0.32578 -0.32158 -0.29993 -0.28896 -0.28039 -0.27171 -0.26765 -0.25930 -0.25784 -0.24649 -0.24190 -0.23360 -0.21980 -0.21621 -0.13690 -0.09070 -0.03407 -0.00291 0.02315 0.03258 0.05183 0.06268 0.07173 0.07732 0.08005 0.08613 0.08830 0.09518 0.10310 0.10695 0.10915 0.11671 0.11883 0.12422 0.12706 0.12864 0.13172 0.13784 0.14446 0.15667 0.16424 0.17063 0.17259 0.17424 0.17808 0.18410 0.19122 0.19325 0.19789 0.20081 0.20551 0.20651 0.21797 0.22513 0.23311 0.23902 0.24809 0.25185 0.25848 0.26075 0.26664 0.27678 0.28588 0.28891 0.29670 0.30038 0.31339 0.31572 0.31603 0.32227 0.32452 0.32856 0.33072 0.33844 0.34026 0.34271 0.35585 0.35823 0.36158 0.36751 0.37431 0.37611 0.38476 0.39056 0.39949 0.40462 0.40854 0.41841 0.42272 0.43160 0.43172 0.44419 0.45079 0.45395 0.46864 0.47752 0.50530 0.50886 0.51642 0.52164 0.53230 0.54354 0.55206 0.58199 0.58894 0.59191 0.63086 0.63776 0.64279 0.66202 0.66363 0.67821 0.71908 0.72429 0.74725 0.75955 0.76185 0.77417 0.79060 0.80562 0.81889 0.82659 0.83540 0.84608 0.86492 0.88318 0.88736 0.90498 0.90805 0.91215 0.92589 0.94123 0.96024 0.96744 0.97316 0.98112 0.99557 1.00358 1.02610 1.02968 1.04893 1.05717 1.06525 1.07610 1.09266 1.09943 1.10658 1.12339 1.13208 1.14677 1.15158 1.16668 1.17451 1.19720 1.20741 1.22756 1.24827 1.25595 1.27900 1.29318 1.31900 1.32845 1.42876 1.46757 1.55540 1.63896 1.68844 1.70654 1.75346 1.81010 1.85257 22.24200 22.39968 22.45408 22.46589 22.53059 22.54147 22.54713 22.55302 22.56631 22.61216 22.62504 22.64081 22.65259 22.65810 22.66638 22.75752 31.49822 41.48950 41.52078 41.52345 41.54288 41.56534 41.57249 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 O O O O O O N 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 -0.288426 -0.279649 -0.233593 -0.433277 -0.191635 -0.201961 -0.285231 -0.087375 -0.148459 -0.096534 -0.080834 0.336431 -0.335422 -0.670961 -0.692387 0.084200 0.073153 0.177962 0.195909 -0.352028 -0.350802 -0.208767 -0.209089 0.279963 0.280729 0.263600 0.271262 0.194305 0.221887 0.223912 0.225911 0.242993 0.222982 0.222081 0.242933 0.358109 0.272017 0.271832 0.242217 0.242042 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O O O N C C C C C C C C C C C C C C C C -0.288426 -0.279649 -0.233593 -0.075168 -0.191635 -0.201961 -0.285231 0.192588 0.132269 0.167066 0.190429 0.336431 0.080770 0.021855 -0.004391 0.084200 0.073153 0.177962 0.195909 -0.080012 -0.078971 0.033450 0.032953 0.00000 -1.58603857e+00 -1.04226291e+00 8.62118119e-02 2.66190845e+02 3.28813686e+00 1.37756383e+02 2.15120944e+00 1.16880391e+00 1.87122481e+02 -11.4122 -3.1952 -0.0005 0.0007 0.0009 0.3859 16.5469 34.1447 42.4376 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.4896 34.1184 42.3614 50.0219 83.8527 94.0374 123.9595 133.0807 142.8281 149.8540 168.0373 179.7850 201.6590 216.2282 231.7038 245.7303 290.5677 322.8466 334.3411 345.7595 378.0792 390.2615 412.0201 425.0532 454.4645 456.3664 459.7950 520.5985 523.0961 555.3486 570.9864 583.1993 629.3202 641.5978 658.9542 688.6024 705.8117 714.8738 721.8520 735.4143 788.4914 797.4007 803.8965 829.5640 855.8525 867.7984 909.3993 922.8741 932.7997 947.2357 962.3013 975.2097 976.9878 986.1819 991.3128 1008.8055 1011.3879 1018.7642 1033.7749 1048.0583 1056.1967 1071.8433 1091.5563 1112.3263 1138.8526 1169.8099 1172.3256 1184.2417 1204.4282 1205.0158 1220.8517 1238.4015 1246.1108 1266.2869 1285.1206 1291.3628 1303.1808 1306.0854 1317.0201 1340.5828 1346.5362 1368.0726 1379.1301 1386.3705 1393.0563 1417.7249 1447.0184 1454.0316 1454.3650 1454.8038 1456.2865 1467.2647 1477.3213 1614.8587 1617.2187 1625.7957 1675.4426 2954.8668 3001.3039 3006.0371 3008.5056 3033.8733 3071.6604 3076.1482 3088.5272 3099.8304 3110.7847 3116.0782 3122.7649 3142.1404 3155.2286 3166.4421 3176.3977 3544.9887 4.6211 6.1541 5.9427 5.1742 4.1561 5.5917 5.1632 4.3514 5.4031 1.0410 4.1036 6.6682 1.2884 5.3336 2.2879 6.9652 4.8928 4.7670 5.8377 4.0595 3.2213 3.5662 3.2411 2.6557 4.8715 4.6745 1.2895 4.4861 7.1854 7.8025 3.8420 6.4571 8.5491 4.7030 4.8188 7.0642 4.2217 3.3300 6.1245 5.3373 5.2534 1.6646 3.4073 4.7869 5.1346 3.4864 1.3989 1.5158 3.6607 2.7690 6.2002 3.8048 1.4150 1.3493 4.3299 1.3508 2.6356 3.0081 3.2802 2.9396 6.0388 2.6857 4.4456 2.4089 1.8595 1.2032 1.9523 1.2315 2.2311 2.7664 1.5206 1.7015 1.3442 2.8103 1.4882 1.2021 1.2902 1.2510 1.2938 1.8676 2.4119 1.3630 1.2837 1.3378 1.2346 6.0845 1.0525 1.0657 2.4179 2.6036 1.1147 1.0599 1.0514 7.7429 8.2364 10.7452 12.4459 1.0686 1.0354 1.0844 1.0357 1.0842 1.0879 1.0952 1.0886 1.1001 1.0995 1.1000 1.1008 1.0866 1.0907 1.0957 1.1005 1.0657 0.0007 0.0042 0.0063 0.0076 0.0172 0.0291 0.0467 0.0454 0.0649 0.0138 0.0683 0.1270 0.0309 0.1469 0.0724 0.2478 0.2434 0.2927 0.3845 0.2859 0.2713 0.3200 0.3242 0.2827 0.5928 0.5736 0.1606 0.7164 1.1584 1.4178 0.7380 1.2940 1.9949 1.1406 1.2328 1.9736 1.2391 1.0027 1.8803 1.7007 1.9243 0.6236 1.2974 1.9409 2.2159 1.5469 0.6816 0.7606 1.8767 1.4638 3.3828 2.1320 0.7957 0.7732 2.5070 0.8099 1.5884 1.8394 2.0654 1.9024 3.9691 1.8179 3.1208 1.7561 1.4210 0.9701 1.5808 1.0176 1.9070 2.3668 1.3353 1.5374 1.2298 2.6550 1.4481 1.1811 1.2910 1.2573 1.3222 1.9775 2.5765 1.5031 1.4386 1.5149 1.4116 7.2054 1.2985 1.3275 3.0133 3.2466 1.3928 1.3444 1.3520 11.8966 12.6918 16.7339 20.5843 5.4972 5.4954 5.7732 5.5233 5.8795 6.0479 6.1059 6.1180 6.2279 6.2688 6.2931 6.3249 6.3209 6.3975 6.4728 6.5418 7.8905 0.4349 1.5577 0.8455 0.9621 1.5372 0.5930 1.3771 5.2226 1.0721 0.0317 4.2676 0.4220 0.5503 4.8049 1.5460 0.4007 7.3500 1.9121 8.3599 7.9040 5.7685 5.2712 4.2270 22.4454 1.9189 9.5628 114.9766 25.7629 7.9635 8.7083 1.9573 4.6811 44.4449 2.9221 0.2143 0.7644 4.9000 89.9672 10.7732 42.4217 0.1095 34.7069 18.7070 19.5398 8.8859 54.7133 0.0089 2.7446 127.0495 96.1264 36.5919 47.7781 3.2540 2.8193 69.6746 0.0597 81.2684 60.5176 72.2636 13.6070 46.7765 24.3829 36.3350 13.6320 55.9345 8.9505 5.3993 27.0619 21.7786 107.4843 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