Gaussian 09 GINC-KIMIK2122 CBGUSER 000114855 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 340.19909999999976 0 1 AuxInfo=1/0/N:26,25,24,23,22,13,16,15,21,20,17,11,19,14,10,18,12,9,8,6,3,7,5,2,4,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:40OOOOOO1OCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;s3;s1s2s8;s8;s1s10;s4s10;s8;s12;s11;s2s13;s5s14s15;s6s14;s18;s4s19;s7s19;s20;s21;s22s23;s5;s7;s9;s13;s15;s16;s3;s22;s23;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23788.inp" -scrdir="/scratch/" chk=000114855.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000114855 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 16 12 12 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 3 3 4 4 5 5 6 7 7 8 8 8 9 10 10 11 12 13 13 14 14 15 15 16 18 19 19 20 21 22 22 23 23 24 25 25 25 26 26 26 9 11 9 16 8 31 12 20 17 25 18 21 26 9 10 13 27 11 12 15 14 16 28 17 18 17 29 30 19 20 21 22 23 24 32 24 33 34 35 36 37 38 39 40 1.4501 1.3699 1.4493 1.377 1.4128 0.9722 1.3697 1.3726 1.3635 1.4257 1.2219 1.3623 1.4262 1.5451 1.4823 1.4789 1.0974 1.3875 1.3875 1.3832 1.397 1.3276 1.0793 1.4057 1.4716 1.3955 1.0853 1.0754 1.4711 1.3946 1.3973 1.3962 1.395 1.3953 1.0868 1.395 1.0869 1.0862 1.0945 1.0934 1.0949 1.0948 1.0934 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 8 12 17 21 3 3 3 9 9 10 1 1 1 2 2 8 8 8 11 1 1 10 4 4 10 8 8 16 12 12 17 11 11 17 2 2 13 5 5 14 6 6 14 18 18 20 4 4 19 7 7 19 20 20 24 21 21 24 22 22 23 5 5 5 35 35 36 7 7 7 38 38 39 1 2 3 4 5 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 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 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 11 16 31 20 25 26 9 10 13 10 13 13 2 8 27 8 27 27 11 12 12 10 15 15 10 14 14 16 28 28 17 18 18 17 29 29 13 30 30 14 15 15 14 19 19 20 21 21 19 22 22 19 23 23 24 32 32 24 33 33 23 34 34 35 36 37 36 37 37 38 39 40 39 40 40 105.5157 104.3983 109.2321 118.2892 116.9869 117.0311 111.8782 111.8416 112.7227 100.8483 101.8874 116.5128 110.7148 109.7937 107.8633 108.2605 107.7924 112.413 109.4711 130.0576 120.4709 114.3541 123.5753 122.0702 117.747 124.0449 118.208 108.5335 126.042 125.4215 121.0634 118.4597 120.4768 118.1253 120.7845 121.0901 116.9107 114.8541 128.234 122.5195 117.4184 120.0621 121.7153 121.6269 116.6578 118.7135 120.7706 120.5159 123.8345 116.4829 119.6826 122.7766 117.681 119.5424 120.0076 120.468 119.5244 120.1472 120.4308 119.422 120.1043 119.9399 119.9557 109.8504 108.2858 111.5967 108.6278 109.7151 108.6981 111.5611 108.2674 109.8671 108.7016 109.736 108.6412 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 9 9 16 16 16 9 9 31 31 31 20 20 12 12 25 25 17 17 17 26 26 21 21 21 3 3 3 10 10 10 13 13 13 3 3 9 9 13 13 3 3 9 9 10 10 8 8 12 12 8 8 11 11 1 1 10 10 4 4 10 10 8 8 28 28 12 12 18 18 12 12 17 17 11 11 29 29 6 6 14 14 18 18 21 21 18 18 20 20 4 4 19 19 7 7 19 19 20 20 32 32 21 21 33 33 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 4 5 5 5 5 5 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 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 9 9 9 11 11 9 9 9 16 16 8 8 8 12 12 20 20 17 17 25 25 25 21 21 26 26 26 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 12 12 12 12 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 2 8 27 10 15 1 8 27 13 30 9 10 13 10 14 19 22 14 15 35 36 37 19 23 38 39 40 1 2 27 1 2 27 1 2 27 11 12 11 12 11 12 16 28 16 28 16 28 1 15 1 15 4 14 4 14 17 29 17 29 17 18 17 18 2 30 2 30 5 15 5 15 6 19 6 19 5 14 5 14 20 21 20 21 4 22 4 22 7 23 7 23 24 32 24 32 24 33 24 33 23 34 23 34 22 34 22 34 -118.336 1.1446 123.9465 -0.4846 179.3067 121.3579 0.9591 -120.8813 -0.9784 179.3919 -85.8891 26.4106 159.9804 179.853 -0.2052 0.1663 -179.856 -90.0013 90.0993 -73.9539 167.5595 47.9601 89.9972 -90.0167 -48.3955 -167.9659 73.5326 117.7068 -121.3217 -2.3649 -1.3165 119.6551 -121.3881 -121.636 -0.6645 118.2924 -118.0345 61.734 1.0151 -179.2164 110.2831 -69.9485 120.1685 -59.2255 0.1025 -179.2914 -108.5574 72.0486 -0.3965 179.8087 179.8092 0.0143 0.1513 -179.794 179.898 -0.0473 -179.7589 0.0916 0.0168 179.8672 -179.8912 0.0959 0.0503 -179.9625 0.5577 -179.87 179.9564 -0.4714 -179.9169 -0.0201 0.0962 179.993 179.9878 0.0521 -0.025 -179.9607 179.8883 -0.0137 0.0383 -179.8637 179.9778 -0.0252 -0.0865 179.9106 -0.022 -179.9991 179.981 0.0039 -0.0063 -179.9922 179.9907 0.0048 -179.9852 0.0162 -0.0065 179.9949 -179.9975 -0.0511 -0.0109 179.9355 0.0004 -179.9844 179.999 0.0141 0.0083 179.9932 -179.9386 0.0463 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 237 240 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= 17020 NPrTT= 88998 LenC2= 14521 LenP2D= 46017. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 1.58D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00300 0.00501 0.00664 0.00694 0.00742 0.01023 0.01257 0.01535 0.01746 0.01824 0.01871 0.01911 0.01947 0.01991 0.02070 0.02135 0.02142 0.02152 0.02156 0.02163 0.02224 0.02241 0.02276 0.02357 0.02796 0.02875 0.03525 0.04135 0.05024 0.05110 0.05725 0.06107 0.07893 0.08520 0.09436 0.10038 0.10135 0.10772 0.11054 0.11414 0.14074 0.15248 0.15539 0.15942 0.15960 0.15972 0.15991 0.15994 0.16025 0.16163 0.16245 0.16337 0.17385 0.18185 0.21322 0.21996 0.22201 0.22991 0.23371 0.23778 0.24187 0.24238 0.24717 0.24821 0.24870 0.24943 0.24994 0.25199 0.25920 0.31900 0.33044 0.33416 0.33972 0.34135 0.34245 0.34288 0.34379 0.34494 0.34735 0.34884 0.35138 0.35175 0.35221 0.35383 0.35444 0.36157 0.36611 0.37292 0.37666 0.38316 0.39391 0.39893 0.41063 0.41707 0.42538 0.44251 0.44472 0.45219 0.45546 0.45967 0.46280 0.46605 0.47119 0.47607 0.48339 0.49413 0.50185 0.51721 0.52080 0.53056 0.57298 0.73797 0.82589 0.93402 RFO step: Lambda=-4.43798767D-08. 1 2 0.00042492 0.00000013 0.00000006 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 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 2.81540 2.65660 2.76291 2.68840 2.77980 1.87481 2.65188 2.66434 2.62659 2.78366 2.41409 2.62840 2.78240 2.97511 2.85956 2.87618 2.07516 2.65824 2.63340 2.64214 2.70830 2.56239 2.05711 2.73759 2.80609 2.68047 2.06166 2.05818 2.82399 2.70208 2.72453 2.65362 2.67863 2.66421 2.06526 2.65894 2.06595 2.06848 2.09093 2.08152 2.07837 2.07837 2.08163 2.09152 1.87603 1.85802 1.88061 2.09702 2.13050 2.13307 1.88513 1.99299 1.99770 1.78066 1.78134 1.99431 1.91888 1.87652 1.88463 1.87714 1.89583 2.01007 1.92065 2.29459 2.06776 1.96735 2.17157 2.14320 2.00901 2.13416 2.13929 1.90476 2.16470 2.21316 2.03039 2.05573 2.18682 2.06174 2.13857 2.08227 1.99945 1.98387 2.29976 2.20116 1.96048 2.12152 2.13264 2.11816 2.02918 2.07101 2.18202 2.02134 2.11477 2.00145 2.16609 2.21411 1.96822 2.10085 2.06197 2.08727 2.13382 2.11154 2.04958 2.12159 2.10090 2.09218 2.08976 1.93564 1.82713 1.91326 1.92119 1.91947 1.94562 1.91534 1.82739 1.93602 1.94500 1.91856 1.92009 -2.10240 -0.06379 2.11510 0.02152 -3.07157 1.95437 -0.08386 -2.27006 0.05943 -3.09562 -3.06096 -1.09367 1.25153 -3.12390 0.05790 -0.06186 3.12284 -0.62043 2.51284 -0.48929 -2.56072 1.63355 0.61125 -2.53007 -1.61441 2.57939 0.50893 2.18385 -2.03359 0.08253 0.07811 2.14385 -2.02321 -1.98788 0.07787 2.19399 -2.09591 1.06714 -0.06704 3.09602 1.84050 -1.27962 1.98752 -1.18817 -0.04395 3.06354 -1.95107 1.15642 0.03215 3.12614 -3.12774 -0.03375 0.00342 3.10469 -3.11523 -0.01397 3.11412 0.01040 0.02576 -3.07796 -3.12046 0.16631 0.06433 -2.93209 -0.00694 -3.13201 -3.11324 0.04488 3.06074 -0.07182 -0.23832 2.91231 2.68625 -0.37029 -0.29581 2.93083 -3.10447 0.02924 0.00051 3.13422 -2.68800 0.30499 0.36931 -2.92088 -0.15817 2.93611 3.11852 -0.07038 0.23660 -2.90529 -3.04982 0.09148 3.10235 -0.02294 0.00530 -3.11999 3.09010 -0.01886 -0.05123 3.12300 0.04082 -3.12931 -3.11753 -0.00448 -0.01805 -3.13114 3.08955 -0.02354 -0.00004 0.00001 0.00004 0.00000 0.00001 -0.00001 0.00004 0.00003 -0.00003 0.00001 -0.00003 0.00003 -0.00004 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00004 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00003 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 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0.00063 0.00058 0.00000 0.00034 0.00054 0.00045 0.00054 -0.00016 -0.00014 -0.00021 -0.00017 -0.00015 -0.00022 -0.00012 -0.00010 -0.00017 0.00008 0.00018 0.00009 0.00018 0.00008 0.00018 0.00017 0.00014 0.00014 0.00011 0.00016 0.00012 0.00004 -0.00003 -0.00005 -0.00011 0.00012 0.00001 0.00022 0.00012 -0.00007 -0.00009 0.00000 -0.00002 -0.00013 -0.00022 -0.00002 -0.00011 -0.00015 -0.00006 -0.00011 -0.00002 0.00030 -0.00010 0.00040 0.00001 0.00005 0.00010 -0.00005 0.00000 -0.00024 0.00011 -0.00022 0.00012 -0.00001 0.00021 -0.00005 0.00017 0.00012 0.00017 -0.00008 -0.00003 0.00003 -0.00034 0.00025 -0.00012 0.00019 0.00009 0.00014 0.00004 -0.00015 -0.00019 0.00017 0.00013 -0.00009 -0.00009 0.00001 0.00002 -0.00006 -0.00007 -0.00002 -0.00003 -0.00018 0.00003 0.00018 0.00002 0.00002 0.00000 0.00012 0.00009 -0.00003 0.00006 -0.00005 0.00008 -0.00018 -0.00008 -0.00002 0.00003 0.00000 0.00003 -0.00004 -0.00003 -0.00001 -0.00001 0.00000 -0.00007 -0.00003 0.00008 -0.00001 0.00000 0.00006 -0.00007 -0.00001 0.00003 -0.00005 -0.00001 0.00000 0.00005 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00005 0.00001 0.00004 -0.00003 -0.00006 -0.00009 0.00003 0.00001 0.00005 0.00000 0.00002 -0.00001 0.00004 -0.00009 -0.00002 0.00005 0.00004 -0.00002 -0.00012 0.00007 0.00000 -0.00001 0.00001 -0.00007 0.00009 -0.00002 -0.00005 0.00003 0.00002 0.00000 -0.00008 0.00009 -0.00001 0.00004 0.00000 -0.00001 0.00007 -0.00005 0.00001 -0.00004 0.00003 0.00001 -0.00002 0.00001 0.00006 -0.00005 -0.00001 0.00001 -0.00002 0.00002 0.00004 -0.00004 0.00001 -0.00006 0.00005 0.00000 -0.00003 0.00006 -0.00003 -0.00001 0.00009 -0.00008 0.00001 0.00002 -0.00003 0.00003 -0.00003 -0.00003 -0.00009 0.00004 0.00008 0.00006 0.00008 0.00007 -0.00012 0.00009 -0.00018 0.00028 0.00028 0.00041 -0.00029 -0.00025 0.00009 0.00005 0.00006 0.00001 -0.00005 -0.00032 -0.00029 -0.00040 0.00028 0.00037 -0.00010 -0.00018 -0.00085 -0.00050 0.00077 0.00087 0.00081 -0.00005 0.00030 0.00052 0.00059 0.00072 -0.00015 -0.00015 -0.00028 -0.00017 -0.00017 -0.00030 -0.00009 -0.00009 -0.00021 -0.00005 0.00009 0.00000 0.00015 0.00001 0.00015 0.00019 0.00027 0.00010 0.00018 0.00012 0.00020 0.00018 0.00015 0.00006 0.00002 0.00000 -0.00010 0.00015 0.00005 -0.00011 -0.00017 -0.00006 -0.00012 -0.00018 -0.00042 -0.00008 -0.00031 -0.00008 0.00000 -0.00016 -0.00008 0.00041 0.00004 0.00067 0.00029 0.00020 0.00020 -0.00006 -0.00006 -0.00029 0.00003 -0.00023 0.00009 0.00005 0.00012 0.00005 0.00012 -0.00010 -0.00002 -0.00017 -0.00008 0.00023 -0.00014 0.00031 -0.00006 0.00023 0.00009 0.00015 0.00001 -0.00017 -0.00021 0.00015 0.00011 -0.00006 -0.00006 0.00008 0.00008 -0.00008 -0.00008 -0.00004 -0.00003 2.81522 2.65664 2.76308 2.68842 2.77982 1.87481 2.65200 2.66444 2.62657 2.78373 2.41404 2.62849 2.78223 2.97503 2.85954 2.87622 2.07516 2.65827 2.63336 2.64211 2.70829 2.56238 2.05711 2.73752 2.80606 2.68055 2.06166 2.05818 2.82405 2.70201 2.72452 2.65365 2.67858 2.66420 2.06526 2.65898 2.06595 2.06848 2.09092 2.08153 2.07836 2.07838 2.08168 2.09153 1.87607 1.85799 1.88055 2.09693 2.13053 2.13307 1.88517 1.99300 1.99772 1.78065 1.78138 1.99423 1.91887 1.87657 1.88467 1.87713 1.89571 2.01014 1.92065 2.29458 2.06776 1.96728 2.17165 2.14318 2.00895 2.13419 2.13931 1.90476 2.16461 2.21325 2.03038 2.05577 2.18681 2.06173 2.13864 2.08221 1.99947 1.98382 2.29979 2.20116 1.96046 2.12153 2.13270 2.11811 2.02917 2.07102 2.18200 2.02136 2.11481 2.00141 2.16610 2.21405 1.96828 2.10085 2.06195 2.08733 2.13379 2.11153 2.04967 2.12151 2.10090 2.09220 2.08973 1.93567 1.82710 1.91323 1.92110 1.91950 1.94570 1.91540 1.82747 1.93609 1.94488 1.91865 1.91990 -2.10213 -0.06351 2.11551 0.02123 -3.07182 1.95446 -0.08381 -2.27000 0.05944 -3.09568 -3.06128 -1.09396 1.25113 -3.12362 0.05827 -0.06195 3.12266 -0.62128 2.51234 -0.48853 -2.55984 1.63436 0.61120 -2.52977 -1.61389 2.57997 0.50965 2.18370 -2.03375 0.08226 0.07794 2.14368 -2.02350 -1.98796 0.07778 2.19378 -2.09596 1.06724 -0.06703 3.09617 1.84051 -1.27947 1.98770 -1.18791 -0.04385 3.06372 -1.95096 1.15662 0.03233 3.12628 -3.12769 -0.03373 0.00342 3.10459 -3.11508 -0.01391 3.11402 0.01024 0.02570 -3.07808 -3.12065 0.16589 0.06425 -2.93240 -0.00702 -3.13200 -3.11339 0.04481 3.06115 -0.07179 -0.23765 2.91260 2.68645 -0.37009 -0.29587 2.93078 -3.10476 0.02927 0.00028 3.13431 -2.68795 0.30512 0.36936 -2.92076 -0.15828 2.93610 3.11835 -0.07046 0.23683 -2.90543 -3.04951 0.09141 3.10257 -0.02286 0.00544 -3.11999 3.08993 -0.01907 -0.05109 3.12310 0.04076 -3.12938 -3.11745 -0.00440 -0.01813 -3.13122 3.08951 -0.02357 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000010 0.002147 0.000425 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.102453e-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 R44 1 1 2 2 3 3 4 4 5 5 6 7 7 8 8 8 9 10 10 11 12 13 13 14 14 15 15 16 18 19 19 20 21 22 22 23 23 24 25 25 25 26 26 26 9 11 9 16 8 31 12 20 17 25 18 21 26 9 10 13 27 11 12 15 14 16 28 17 18 17 29 30 19 20 21 22 23 24 32 24 33 34 35 36 37 38 39 40 1.4898 1.4058 1.4621 1.4226 1.471 0.9921 1.4033 1.4099 1.3899 1.4731 1.2775 1.3909 1.4724 1.5744 1.5132 1.522 1.0981 1.4067 1.3935 1.3982 1.4332 1.356 1.0886 1.4487 1.4849 1.4184 1.091 1.0891 1.4944 1.4299 1.4418 1.4042 1.4175 1.4098 1.0929 1.407 1.0933 1.0946 1.1065 1.1015 1.0998 1.0998 1.1016 1.1068 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 8 12 17 21 3 3 3 9 9 10 1 1 1 2 2 8 8 8 11 1 1 10 4 4 10 8 8 16 12 12 17 11 11 17 2 2 13 5 5 14 6 6 14 18 18 20 4 4 19 7 7 19 20 20 24 21 21 24 22 22 23 5 5 5 35 35 36 7 7 7 38 38 39 1 2 3 4 5 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 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 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 11 16 31 20 25 26 9 10 13 10 13 13 2 8 27 8 27 27 11 12 12 10 15 15 10 14 14 16 28 28 17 18 18 17 29 29 13 30 30 14 15 15 14 19 19 20 21 21 19 22 22 19 23 23 24 32 32 24 33 33 23 34 34 35 36 37 36 37 37 38 39 40 39 40 40 107.4886 106.4567 107.7508 120.1506 122.0689 122.2158 108.0098 114.1901 114.46 102.0244 102.0635 114.2658 109.944 107.5167 107.9812 107.5524 108.6232 115.1686 110.0453 131.4704 118.4738 112.7211 124.4217 122.7963 115.1075 122.2783 122.5721 109.1345 124.028 126.805 116.3325 117.7845 125.2953 118.1289 122.531 119.3051 114.5603 113.6673 131.7666 126.117 112.3272 121.5541 122.1912 121.3614 116.2632 118.66 125.0207 115.8141 121.1675 114.6746 124.108 126.8592 112.771 120.3699 118.1424 119.592 122.2587 120.9822 117.4324 121.5581 120.3724 119.873 119.7344 110.9039 104.6869 109.6218 110.0762 109.9773 111.4758 109.7407 104.7016 110.9259 111.4403 109.9254 110.0128 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 9 9 16 16 16 9 9 31 31 31 20 20 12 12 25 25 17 17 17 26 26 21 21 21 3 3 3 10 10 10 13 13 13 3 3 9 9 13 13 3 3 9 9 10 10 8 8 12 12 8 8 11 11 1 1 10 10 4 4 10 10 8 8 28 28 12 12 18 18 12 12 17 17 11 11 29 29 6 6 14 14 18 18 21 21 18 18 20 20 4 4 19 19 7 7 19 19 20 20 32 32 21 21 33 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 4 5 5 5 5 5 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 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 9 9 9 11 11 9 9 9 16 16 8 8 8 12 12 20 20 17 17 25 25 25 21 21 26 26 26 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 12 12 12 12 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 2 8 27 10 15 1 8 27 13 30 9 10 13 10 14 19 22 14 15 35 36 37 19 23 38 39 40 1 2 27 1 2 27 1 2 27 11 12 11 12 11 12 16 28 16 28 16 28 1 15 1 15 4 14 4 14 17 29 17 29 17 18 17 18 2 30 2 30 5 15 5 15 6 19 6 19 5 14 5 14 20 21 20 21 4 22 4 22 7 23 7 23 24 32 24 32 24 33 24 33 23 34 23 34 22 34 22 -120.4589 -3.6546 121.1862 1.2329 -175.9879 111.9771 -4.8048 -130.0648 3.4049 -177.3661 -175.3803 -62.6626 71.7076 -178.986 3.3172 -3.5441 178.9254 -35.5482 143.9752 -28.0344 -146.7182 93.5956 35.0218 -144.9621 -92.4991 147.788 29.1598 125.1254 -116.5162 4.7289 4.4754 122.8338 -115.9211 -113.897 4.4614 125.7065 -120.087 61.1429 -3.8409 177.3891 105.453 -73.3171 113.8764 -68.0774 -2.5182 175.528 -111.7882 66.258 1.8418 179.1146 -179.2066 -1.9338 0.1961 177.8854 -178.4895 -0.8002 178.4262 0.5961 1.476 -176.354 -178.7893 9.5288 3.6856 -167.9963 -0.3977 -179.4508 -178.3753 2.5716 175.3675 -4.1151 -13.6545 166.8629 153.911 -21.2162 -16.9485 167.9243 -177.8728 1.6754 0.0293 179.5774 -154.0108 17.4748 21.16 -167.3543 -9.0626 168.227 178.6781 -4.0323 13.5562 -166.461 -174.7416 5.2412 177.7514 -1.3146 0.3035 -178.7625 177.0497 -1.0805 -2.9353 178.9344 2.339 -179.2965 -178.6213 -0.2569 -1.0342 -179.4009 177.0182 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 340.19909999999976 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0.23946 1.17432 0.81398 0.75092 0.54956 0.94840 0.91639 0.78225 0.19118 0.03557 0.24419 1.17439 0.81408 0.75771 0.52366 0.92315 0.94890 0.74816 -0.04277 0.10857 0.22860 1.17431 0.81431 0.74999 0.66598 0.95045 0.91085 0.79605 0.17588 0.16882 0.12015 1.17431 0.81431 0.75001 0.66449 0.93241 0.92717 0.79718 0.17001 0.17436 0.12042 0.51442 0.21761 0.51017 0.20894 0.51037 0.20427 0.51889 0.21600 0.49530 0.15456 0.51490 0.21532 0.51525 0.22495 0.51858 0.24021 0.51983 0.26763 0.51588 0.23611 0.51747 0.26173 0.51763 0.26273 0.51620 0.23791 0.52002 0.26929 1.4956 1.6566 -3.7386 4.3541 -149.6694 -138.5146 -145.8579 5.6222 -11.1041 14.0204 -4.9887 6.1660 -1.1773 5.6222 -11.1041 14.0204 106.2942 0.5478 5.1693 27.1367 40.6118 -36.7822 -29.4468 3.2608 -5.3866 -8.9801 -7942.3071 -2980.0868 -424.2136 -6.4727 -157.6723 119.8920 97.9723 26.0912 -14.8293 -1768.9669 -1387.8423 -661.8153 120.1629 -92.5122 -27.3047 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.19909999999976 AuxInfo=1/0/N:26,25,24,23,22,13,16,15,21,20,17,11,19,14,10,18,12,9,8,6,3,7,5,2,4,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:40OOOOOO1OCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;s3;s1s2s8;s8;s1s10;s4s10;s8;s12;s11;s2s13;s5s14s15;s6s14;s18;s4s19;s7s19;s20;s21;s22s23;s5;s7;s9;s13;s15;s16;s3;s22;s23;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.417290 0.000000 3.521524 3.426783 0.000000 4.697850 5.292710 3.222338 0.000000 4.812641 6.912642 6.519202 4.998526 0.000000 6.486367 7.973624 6.900922 4.116812 3.019198 0.000000 8.768349 9.986029 8.050892 4.990035 5.745530 3.014272 0.000000 2.471881 2.450430 1.471005 2.994218 5.692696 6.229248 7.837301 0.000000 1.489845 1.462068 2.464654 4.455381 5.956312 7.142153 9.081822 1.574360 0.000000 2.341513 3.435448 2.505573 2.360255 4.211498 4.826265 6.689613 1.513212 2.400215 0.000000 1.405813 3.371667 3.474906 3.654971 3.623715 5.094206 7.388516 2.393276 2.335547 1.406680 0.000000 3.632053 4.750937 3.282201 1.403316 3.770520 3.642487 5.300137 2.650408 3.783328 1.393534 2.406204 0.000000 3.380362 2.337980 2.516829 3.429621 6.532080 6.688977 8.251341 1.522011 2.407637 2.549384 3.393761 3.399536 0.000000 4.235988 5.780848 4.621461 2.484221 2.530668 2.420358 4.575403 3.938572 4.801623 2.479176 2.835938 1.433170 4.676836 0.000000 2.480591 4.649066 4.722708 4.229634 2.332778 4.392930 6.972947 3.733618 3.689069 2.462561 1.398160 2.829101 4.659650 2.502249 0.000000 3.299313 1.422639 3.384678 4.721966 7.117793 7.635480 9.447864 2.346937 2.310850 3.399364 3.779631 4.472605 1.355961 5.615919 5.050372 0.000000 3.741433 5.704520 5.173514 3.762344 1.389934 3.022651 5.625298 4.323642 4.719059 2.829829 2.415953 2.448374 5.176895 1.448669 1.418443 5.836400 0.000000 5.698145 7.079326 5.694314 2.885056 3.139465 1.277482 3.147717 5.138730 6.177232 3.793681 4.303277 2.498603 5.675849 1.484919 3.883164 6.722425 2.605660 0.000000 6.448575 7.499081 5.582988 2.473685 4.578622 2.419141 2.533583 5.316210 6.612539 4.245872 5.127378 2.855791 5.745471 2.530223 5.027832 6.961958 3.897750 1.494391 0.000000 6.003576 6.682276 4.505078 1.409910 5.319155 3.649503 3.761764 4.403136 5.857360 3.668789 4.841443 2.438173 4.731187 2.877706 5.136976 6.035041 4.320475 2.515436 1.429877 0.000000 7.888695 8.897085 6.841302 3.747015 5.616464 3.007803 1.390891 6.688151 8.029250 5.678237 6.561106 4.291924 7.041565 3.887051 6.384860 8.287613 5.162468 2.604755 1.441759 2.432821 0.000000 7.053676 7.382958 4.965116 2.369125 6.720513 4.852252 4.229636 5.118069 6.667035 4.724563 6.017009 3.673178 5.235265 4.277313 6.462485 6.578798 5.715443 3.829492 2.503654 1.404236 2.849647 0.000000 8.718546 9.435175 7.156118 4.191666 6.957839 4.372017 2.338795 7.178989 8.641091 6.410307 7.472702 5.090535 7.383822 5.006315 7.494736 8.687170 6.374721 3.872957 2.480794 2.784152 1.417469 2.444060 0.000000 8.359456 8.766747 6.350151 3.665202 7.427325 5.126353 3.656910 6.512438 8.050650 6.018313 7.244934 4.848287 6.600677 5.163463 7.529334 7.931589 6.605596 4.348439 2.871635 2.413933 2.458124 1.409838 1.407048 0.000000 6.072830 8.181555 7.309929 5.488727 1.473051 2.812108 5.046860 6.694077 7.119285 5.196816 4.833311 4.479106 7.602714 3.115584 3.643905 8.334105 2.505181 3.171605 4.473282 5.479480 5.212810 6.818726 6.606812 7.296187 0.000000 8.655039 10.184394 8.324234 5.488939 5.052094 2.812435 1.472384 8.086589 9.163951 6.794153 7.260612 5.470215 8.708678 4.474119 6.620986 9.839494 5.225941 3.182911 3.126430 4.481781 2.507196 5.223345 3.653604 4.874237 4.060260 0.000000 2.106094 2.090206 2.530703 5.100280 6.577423 7.910933 9.725498 2.270461 1.098128 3.165100 3.067183 4.495919 3.239896 5.510966 4.331777 3.111545 5.391991 6.901963 7.276938 6.484173 8.670133 7.228038 9.246515 8.615515 7.658021 9.746798 0.000000 4.338909 3.383148 3.035422 3.140329 6.843529 6.509773 7.800290 2.314267 3.465026 3.048633 4.102974 3.482542 1.088577 4.755592 5.237623 2.189117 5.499921 5.500773 5.359391 4.255947 6.540419 4.562857 6.733260 5.872173 7.811696 8.426201 4.270086 0.000000 2.789870 5.072668 5.568101 5.319978 2.502899 5.086249 7.788834 4.577296 4.207249 3.458311 2.187614 3.919414 5.486314 3.482073 1.090986 5.672090 2.171891 4.766127 6.007431 6.205653 7.318028 7.543689 8.486148 8.584845 3.843082 7.297555 4.744218 6.150682 0.000000 4.194528 2.110477 4.396527 5.585726 7.938112 8.368321 10.192088 3.423701 3.305585 4.412341 4.728042 5.405290 2.234343 6.496368 5.920284 1.089141 6.703647 7.525659 7.753174 6.825718 9.032302 7.282069 9.375445 8.588764 9.195268 10.654312 4.035127 2.734497 6.476008 0.000000 4.253751 4.217746 0.992106 2.605117 6.575414 6.535924 7.369095 2.009478 3.326155 2.707258 3.922340 3.054492 2.787128 4.423427 5.045995 3.908419 5.231884 5.284239 4.942241 3.752263 6.107565 4.057101 6.300606 5.427462 7.227508 7.755221 3.508803 2.949790 5.993326 4.866307 0.000000 6.984690 6.994877 4.488037 2.554157 7.368976 5.765957 5.322008 4.802170 6.374625 4.742843 6.120958 3.956662 4.790069 4.853713 6.783272 6.125202 6.238322 4.671206 3.477579 2.163790 3.942052 1.092888 3.447576 2.197003 7.605822 6.289963 6.874992 4.064869 7.873199 6.787882 3.538367 0.000000 9.789386 10.524224 8.221387 5.284708 7.760894 5.044823 2.479295 8.271515 9.732969 7.491180 8.524613 6.157798 8.456975 5.978001 8.478588 9.757313 7.298857 4.743380 3.453295 3.876790 2.152271 3.443494 1.093252 2.187491 7.269606 3.829748 10.331414 7.775850 9.441050 10.421379 7.349775 4.368606 0.000000 9.225918 9.442971 6.949764 4.540163 8.518211 6.194029 4.507442 7.228579 8.793199 6.897441 8.179159 5.809535 7.211782 6.225184 8.547885 8.534439 7.671421 5.440598 3.966126 3.411016 3.445361 2.173257 2.169258 1.094593 8.381703 5.779011 9.319006 6.408630 9.614675 9.131181 5.987188 2.538479 2.522280 0.000000 6.053683 8.135323 6.822960 5.057695 2.134774 2.978239 4.693172 6.416804 6.953289 4.972046 4.798175 4.175962 7.444114 2.943944 3.805241 8.284905 2.663974 2.992465 4.050996 4.992800 4.771638 6.276722 6.105515 6.749074 1.106473 3.687256 7.393608 7.638375 4.168870 9.216281 6.674513 7.052056 6.779935 7.812718 0.000000 6.572119 8.807274 8.097218 6.515995 2.050834 3.842064 5.963479 7.483096 7.735518 6.013120 5.459459 5.441947 8.453243 4.128106 4.170610 9.091364 3.289751 4.273020 5.559235 6.557436 6.242012 7.893320 7.636582 8.360353 1.101492 4.835969 8.203925 8.744316 4.092335 9.949993 8.093708 8.668009 8.251875 9.440252 1.809503 0.000000 6.765607 8.721116 7.842518 5.626357 2.113666 2.173694 4.381796 7.181259 7.747360 5.671679 5.459865 4.774691 7.930278 3.345807 4.327973 8.716060 3.044962 2.938984 4.209250 5.396515 4.739040 6.680195 6.156352 6.991043 1.099825 3.410852 8.378772 8.003688 4.615991 9.518202 7.660531 7.559041 6.725357 8.066605 1.807047 1.819324 0.000000 8.350603 9.961107 8.452811 5.622591 4.380569 2.170667 2.114581 8.031729 8.999007 6.649323 6.949769 5.383528 8.615488 4.203824 6.163501 9.653459 4.745710 2.942519 3.350548 4.775927 3.040840 5.696807 4.329195 5.498017 3.405497 1.099826 9.648218 8.385119 6.750572 10.432156 7.975637 6.748779 4.593607 6.462329 3.323877 4.158143 2.562905 0.000000 9.715582 11.272881 9.324965 6.517514 5.969716 3.840385 2.050503 9.149835 10.230847 7.870950 8.326273 6.549783 9.784436 5.561054 7.650493 10.929916 6.255952 4.284258 4.139762 5.444190 3.295289 6.038798 4.188960 5.499191 4.838678 1.101552 10.783110 9.480677 8.279401 11.745386 8.729062 7.109771 4.088801 6.287648 4.467147 5.464277 4.163796 1.818991 0.000000 8.083605 9.695017 7.654787 5.068571 4.707011 2.988652 2.134701 7.535066 8.573515 6.263125 6.722104 4.994777 8.314826 4.061199 6.125991 9.454131 4.793082 3.013116 2.965515 4.189984 2.671444 5.006731 3.818701 4.847310 3.692573 1.106784 9.061800 8.124931 6.810022 10.339636 7.114332 6.009513 4.164469 5.783381 3.051756 4.465721 3.335286 1.806729 1.809107 0.000000 0.3562869 0.1495967 0.1113968 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= 279 279 279 279 279 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 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= 17020 NPrTT= 88998 LenC2= 14483 LenP2D= 45830. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 2.13D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 278 278 278 278 278 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1256.92603642381 -1256.37347116757 0.552565256234 -1256.85648303973 -0.483011872162 -1257.22973172297 -0.373248683235 -1257.29273286386 -0.063001140890 -1257.31833861571 -0.025605751853 -1257.32114721982 -0.002808604109 -1257.32193393017 -0.000786710347 -1257.32199276451 -0.000058834344 -1257.32200149502 -0.000008730510 -1257.32214657785 -0.000145082831 -1257.32214718841 -0.000000610560 -1257.32214714034 0.000000048069 -1257.32214747315 -0.000000332810 -1257.32214751780 -0.000000044652 -1257.32214752073 -0.000000002921 -1257.32214752102 -0.000000000297 -1257.32214752095 0.000000000075 -1257.32214752098 -0.000000000031 -1257.32214752 19 1.253897819244e+03 -7.679128199709e+03 2.798804256950e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306670. IVT= 271494 IEndB= 271494 NGot= 2818572288 MDV= 1952334259 LenX= 1952334259 LenY= 1952250874 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.88419227e-01 6.51759474e-01 -1.47089145e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 8 8 8 8 8 8 8 6 6 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 -0.017059379 -0.005880408 -0.000544176 -0.015067416 -0.014256501 -0.003302149 -0.005711854 0.031843143 -0.019794827 -0.011733112 0.009504007 -0.001185684 0.002212493 -0.010478180 0.026618335 0.043223127 -0.057752439 0.006666417 0.011584360 -0.008620203 0.026309695 0.004232679 -0.009646290 0.004316239 -0.027695795 -0.003435008 -0.018208357 0.004615798 0.008428719 0.001367077 0.018018156 -0.009848524 0.007988653 -0.020303879 -0.012261223 0.001293039 0.018494769 0.018369394 -0.000690335 0.028546794 0.008034094 0.000436771 -0.007620557 -0.015368899 0.000543891 -0.014615679 0.016082256 0.029550278 -0.019324719 -0.000105363 -0.005431739 -0.025848846 0.030748965 -0.004309818 -0.017804560 -0.021138652 -0.000452906 0.020227454 0.022965451 0.000534611 0.009585513 0.019738316 -0.004764435 -0.008866286 0.015664868 -0.003150431 0.011455560 0.007588125 0.000813069 -0.002034392 0.004972014 0.000163418 0.008156789 -0.009325830 -0.011972979 0.006286311 -0.009887919 -0.010885811 -0.002977938 -0.000590551 -0.002003471 0.005423879 0.002408640 -0.000259443 -0.000642276 -0.005142405 0.001154271 -0.006646986 0.003417754 0.007646273 0.008722514 -0.008167256 -0.012236149 -0.005762819 0.001872789 -0.000979116 0.005511689 -0.002739762 0.001341528 0.001295656 0.005564964 -0.000576764 -0.007150742 -0.004381971 -0.006678968 0.003029847 -0.001579922 0.003991986 0.004457573 0.004187546 -0.005100542 -0.005208325 -0.003021129 -0.005366916 0.000785367 -0.003496074 0.003928655 0.006209233 0.005733464 -0.006769189 0.057752439 0.013337332 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1257.36649164761 -1257.36650181809 -0.000010170481 -1257.36650144002 0.000000378075 -1257.36650192209 -0.000000482068 -1257.36650194087 -0.000000018780 -1257.36650195105 -0.000000010184 -1257.36650195165 -0.000000000598 -1257.36650195163 0.000000000019 -1257.36650195172 -0.000000000090 -1257.36650195 9 1.251707815965e+03 -7.601590574650e+03 2.761258748373e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306670. IVT= 271494 IEndB= 271494 NGot= 2818572288 MDV= 1952334259 LenX= 1952334259 LenY= 1952250874 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.848460 -18.817414 -18.811858 -18.802864 -18.802300 -18.780049 -18.754275 -10.025016 -10.005124 -10.004824 -10.001286 -10.000288 -9.997940 -9.993123 -9.989519 -9.973454 -9.950370 -9.950365 -9.944777 -9.942943 -9.933817 -9.931110 -9.925658 -9.920646 -9.919487 -9.916723 -1.033367 -1.023138 -0.980741 -0.978848 -0.976902 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1.198151 1.211635 1.229222 1.240075 1.256455 1.266290 1.347725 1.369266 1.409740 1.451903 1.668367 1.684822 1.720176 1.757921 1.763497 1.801079 1.839923 22.232980 22.401510 22.411178 22.486694 22.501355 22.511292 22.520431 22.548959 22.556861 22.575543 22.599266 22.629580 22.637308 22.659524 22.685171 22.699433 22.707726 22.758155 22.802780 41.486991 41.505410 41.527495 41.541994 41.549449 41.562968 41.578058 29.114841 29.115559 29.116136 29.116413 29.116470 29.117469 29.116587 15.958886 15.953696 15.955321 15.958728 15.954764 15.956796 15.956467 15.953443 15.956703 15.958196 15.958175 15.952572 15.952430 15.955682 15.949417 15.953748 15.952735 15.953776 15.953856 2.541051 2.337921 2.520377 2.541888 2.595955 2.596748 2.583264 1.653606 1.668512 1.798933 1.751480 1.764652 1.754148 1.826509 1.804167 1.665689 1.708193 1.738750 1.671937 1.776773 1.669623 1.626876 1.759734 1.601769 1.694527 1.481644 1.748364 1.556801 1.579036 1.549850 1.645045 1.473393 1.713697 1.505455 1.377175 1.369599 1.304668 1.349602 1.439223 1.474049 1.502429 1.448002 2.212472 1.525986 1.423854 1.459300 1.637893 1.526823 1.477704 1.950137 1.858113 2.214185 2.042223 1.861644 1.757511 2.209518 1.938432 1.958324 1.836109 2.286365 1.760794 1.809107 1.888906 2.364333 1.869491 1.854702 1.993915 1.629192 1.770776 1.748934 1.730559 1.913751 2.018910 2.149575 2.087084 2.129723 2.065717 1.865571 1.394261 1.944952 2.092678 1.879740 1.952392 2.294919 1.595996 1.476943 1.467974 1.485738 1.637701 2.007768 1.507225 1.537798 1.920426 1.612090 2.020042 1.675710 1.886346 1.530423 1.429179 1.531302 1.431602 2.015142 2.023463 1.247779 1.385117 1.922011 1.347666 1.730410 1.699672 1.477843 1.570448 1.663380 1.518777 1.525891 1.865866 1.703993 1.739920 1.630412 1.570684 1.787137 1.884802 1.558886 1.566111 1.947116 1.617016 2.024953 1.730057 1.969918 1.836236 1.809052 1.849410 1.617976 1.787609 1.858652 1.911916 1.641134 2.125432 1.834221 2.063934 1.930054 2.320153 2.323070 2.168813 2.419928 2.027550 2.084465 1.777989 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13242 0.85921 0.95627 0.90581 1.04064 1.07429 1.29132 0.24601 0.26321 0.44851 1.13243 0.85925 0.95876 0.89193 1.17034 1.16249 1.07512 0.34696 0.34384 0.25644 1.13238 0.85938 0.94816 0.92447 1.13309 1.19999 1.09694 0.34865 0.40293 0.38272 1.13226 0.85939 0.94062 0.91057 1.06327 1.11630 1.27359 0.25081 0.29831 0.46097 1.13229 0.85943 0.94159 0.89805 1.10754 1.09242 1.23831 0.25655 0.29552 0.43340 1.13251 0.85916 0.96980 0.88223 1.22875 1.15127 0.99331 0.37625 0.32604 0.33299 1.13229 0.85943 0.94147 0.89745 1.15725 1.04009 1.24089 0.35999 0.19796 0.43474 1.17443 0.81380 0.73743 0.60355 0.87996 0.85265 0.79820 0.08114 0.05224 0.01987 1.17459 0.81384 0.76318 0.59020 0.86859 0.72125 0.87912 0.09802 0.06422 0.16308 1.17416 0.81382 0.74026 0.40268 0.90645 0.89456 0.86812 -0.02038 -0.10153 0.24963 1.17444 0.81376 0.77573 0.35188 0.76592 0.97576 0.80148 0.01429 -0.11819 0.17490 1.17439 0.81364 0.76617 0.38120 0.93279 0.78120 0.83066 -0.06684 0.06194 0.19510 1.17432 0.81412 0.74591 0.47877 0.90968 0.86223 0.85750 0.08565 0.23960 0.10814 1.17421 0.81386 0.73580 0.46287 0.90231 0.88218 0.86236 -0.09465 -0.10174 0.27024 1.17424 0.81408 0.74099 0.57882 0.89759 0.93963 0.82493 0.17553 0.16581 0.25110 1.17456 0.81409 0.78215 0.45246 0.88451 0.77427 0.86080 0.10639 0.13054 0.13112 1.17448 0.81380 0.77021 0.38669 0.91224 0.80755 0.79081 -0.05126 -0.01436 0.18592 1.17451 0.81374 0.77381 0.38991 0.88770 0.86103 0.75431 0.04512 0.06372 0.14072 1.17424 0.81386 0.73994 0.46202 0.89463 0.89831 0.84502 -0.05829 -0.07835 0.26869 1.17444 0.81375 0.77282 0.34964 0.73675 0.96949 0.82573 0.03053 -0.11622 0.19525 1.17448 0.81382 0.77231 0.35776 0.85017 0.87362 0.79222 0.01592 -0.06254 0.18614 1.17429 0.81410 0.74436 0.55615 0.93096 0.90763 0.80796 0.09430 0.13601 0.25213 1.17434 0.81405 0.74884 0.56626 0.94811 0.89556 0.78736 0.15777 0.04796 0.24772 1.17442 0.81412 0.75744 0.54000 0.91439 0.94547 0.74149 -0.04350 0.11433 0.23281 1.17437 0.81429 0.75049 0.69425 0.76072 0.95589 0.91114 0.09863 0.19310 0.16354 1.17437 0.81430 0.75039 0.69327 0.97739 0.73783 0.91257 0.20183 0.08906 0.16491 0.51072 0.21182 0.50754 0.21958 0.50514 0.20899 0.51093 0.22841 0.48173 0.15803 0.51132 0.22763 0.51004 0.22831 0.51454 0.24643 0.51263 0.27951 0.51349 0.25190 0.50697 0.21913 0.50697 0.21910 0.51363 0.25322 0.51255 0.28046 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 O C C 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 -0.217682 -0.197565 -0.428704 -0.306098 -0.255088 -0.252312 -0.261552 -0.013265 -0.136094 0.072220 0.270054 0.129746 -0.275925 0.092546 -0.562708 -0.110910 0.223920 0.095433 0.039918 0.247819 0.226101 -0.417878 -0.387965 -0.190955 -0.516425 -0.515914 0.277451 0.272888 0.285877 0.260665 0.360242 0.261045 0.261649 0.239030 0.207859 0.234607 0.273895 0.273936 0.233152 0.206988 0.00000 1.15748327e+00 7.87654332e-01 -8.63610038e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9420 2.0020 -2.1951 4.1811 -156.2001 -133.4875 -151.3604 -4.7628 -13.9997 11.1878 -9.1841 13.5285 -4.3444 -4.7628 -13.9997 11.1878 88.9784 28.0283 46.9591 48.8049 8.9507 -7.1116 -20.0638 5.8534 -4.4308 -5.9831 -8428.2551 -3139.2969 -482.5572 8.3024 -107.2862 145.7087 60.6388 17.0601 23.3854 -1757.8233 -1410.8095 -665.4893 141.5383 -71.6978 -3.6245 0 -1257.366502 3.919E-9 2.17E-5 -6.8281432,10.0580775,-3.2299343,-3.5410521,-10.4084705,8.317823 C01 [X(C19H14O7)] 1.1574833 0.7876543 -0.86361 @ -0.000014062 0.000048820 -0.000012343 -0.000037543 0.000007572 0.000025047 0.000009682 0.000004998 -0.000003625 -0.000023936 0.000047935 -0.000004687 0.000000577 0.000046716 0.000022611 -0.000008732 0.000035232 -0.000003576 0.000018478 -0.000051013 -0.000034125 -0.000015527 -0.000017927 -0.000017625 0.000058613 -0.000055443 -0.000028587 0.000016287 0.000026300 -0.000000316 0.000006232 -0.000050246 0.000012391 -0.000025942 -0.000056089 -0.000002792 -0.000006260 -0.000002199 0.000028009 -0.000011900 0.000008859 0.000019865 -0.000041456 0.000013347 -0.000008563 0.000006269 -0.000003354 -0.000002256 0.000059021 -0.000026320 -0.000019515 0.000009625 -0.000039099 -0.000001467 0.000008057 0.000021691 0.000004173 0.000042758 -0.000032704 0.000004754 -0.000033703 0.000038562 0.000029617 -0.000013141 0.000010826 0.000004242 0.000006273 -0.000029640 -0.000005105 -0.000013553 0.000019803 -0.000006125 0.000004087 -0.000008210 0.000002114 -0.000008303 0.000043174 0.000050616 -0.000006919 -0.000001385 0.000004694 -0.000000435 -0.000000389 -0.000011286 0.000010326 -0.000004455 -0.000000122 -0.000003866 -0.000009402 0.000000941 -0.000008773 -0.000005085 -0.000002088 -0.000001315 0.000001734 0.000002547 -0.000004048 0.000014327 -0.000000300 -0.000000170 0.000001194 0.000003827 0.000007159 -0.000004356 -0.000001308 -0.000000627 0.000000073 -0.000016260 -0.000000658 -0.000000797 -0.000004257 -0.000003009 0.000006551 -0.000004219 0.000008754 0.000002633 -0.000012210 0.000011680 -0.000002234 -0.000012691 340.19909999999976 AuxInfo=1/0/N:26,25,24,23,22,13,16,15,21,20,17,11,19,14,10,18,12,9,8,6,3,7,5,2,4,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:40OOOOOO1OCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;s3;s1s2s8;s8;s1s10;s4s10;s8;s12;s11;s2s13;s5s14s15;s6s14;s18;s4s19;s7s19;s20;s21;s22s23;s5;s7;s9;s13;s15;s16;s3;s22;s23;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2101 CBGUSER 000114855 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C19H14O7)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 340.19909999999976 0 1 AuxInfo=1/0/N:26,25,24,23,22,13,16,15,21,20,17,11,19,14,10,18,12,9,8,6,3,7,5,2,4,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:40OOOOOO1OCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;s3;s1s2s8;s8;s1s10;s4s10;s8;s12;s11;s2s13;s5s14s15;s6s14;s18;s4s19;s7s19;s20;s21;s22s23;s5;s7;s9;s13;s15;s16;s3;s22;s23;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5135.inp" -scrdir="/scratch/" chk=000114855-Freq.chk nprocshared=8 mem=21GB #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 000114855 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 16 12 12 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000159 0.000049 0.041033 0.016743 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.983736e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2331.2575040133 288 680 288 92 92 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 0 340.19909999999976 AuxInfo=1/0/N:26,25,24,23,22,13,16,15,21,20,17,11,19,14,10,18,12,9,8,6,3,7,5,2,4,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:40OOOOOO1OCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;s3;s1s2s8;s8;s1s10;s4s10;s8;s12;s11;s2s13;s5s14s15;s6s14;s18;s4s19;s7s19;s20;s21;s22s23;s5;s7;s9;s13;s15;s16;s3;s22;s23;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.417291 0.000000 3.521524 3.426783 0.000000 4.697850 5.292710 3.222338 0.000000 4.812640 6.912641 6.519201 4.998525 0.000000 6.486367 7.973624 6.900922 4.116813 3.019198 0.000000 8.768349 9.986029 8.050892 4.990035 5.745530 3.014272 0.000000 2.471881 2.450429 1.471005 2.994218 5.692696 6.229248 7.837301 0.000000 1.489845 1.462067 2.464655 4.455382 5.956312 7.142153 9.081823 1.574361 0.000000 2.341513 3.435448 2.505573 2.360255 4.211497 4.826265 6.689613 1.513212 2.400216 0.000000 1.405812 3.371666 3.474905 3.654971 3.623715 5.094207 7.388516 2.393276 2.335547 1.406680 0.000000 3.632053 4.750936 3.282200 1.403316 3.770520 3.642487 5.300138 2.650407 3.783328 1.393533 2.406204 0.000000 3.380363 2.337979 2.516829 3.429622 6.532080 6.688977 8.251342 1.522011 2.407638 2.549385 3.393761 3.399536 0.000000 4.235988 5.780848 4.621461 2.484221 2.530668 2.420358 4.575403 3.938572 4.801624 2.479175 2.835939 1.433171 4.676837 0.000000 2.480590 4.649066 4.722708 4.229635 2.332778 4.392930 6.972948 3.733618 3.689070 2.462561 1.398160 2.829101 4.659651 2.502249 0.000000 3.299313 1.422639 3.384677 4.721966 7.117793 7.635480 9.447864 2.346936 2.310850 3.399364 3.779631 4.472604 1.355960 5.615919 5.050372 0.000000 3.741432 5.704520 5.173514 3.762344 1.389934 3.022651 5.625299 4.323642 4.719059 2.829828 2.415953 2.448374 5.176895 1.448669 1.418444 5.836400 0.000000 5.698144 7.079325 5.694314 2.885055 3.139465 1.277482 3.147717 5.138730 6.177232 3.793680 4.303278 2.498603 5.675849 1.484919 3.883164 6.722424 2.605660 0.000000 6.448575 7.499081 5.582988 2.473684 4.578621 2.419141 2.533584 5.316209 6.612539 4.245871 5.127378 2.855791 5.745471 2.530222 5.027832 6.961958 3.897749 1.494391 0.000000 6.003576 6.682275 4.505078 1.409909 5.319155 3.649503 3.761764 4.403136 5.857360 3.668789 4.841443 2.438173 4.731186 2.877706 5.136976 6.035040 4.320475 2.515436 1.429877 0.000000 7.888694 8.897085 6.841301 3.747014 5.616464 3.007803 1.390892 6.688151 8.029251 5.678237 6.561106 4.291924 7.041565 3.887051 6.384860 8.287612 5.162468 2.604755 1.441759 2.432821 0.000000 7.053677 7.382958 4.965116 2.369125 6.720513 4.852252 4.229637 5.118069 6.667036 4.724563 6.017009 3.673179 5.235265 4.277313 6.462486 6.578798 5.715444 3.829492 2.503655 1.404236 2.849647 0.000000 8.718545 9.435175 7.156118 4.191665 6.957838 4.372017 2.338795 7.178988 8.641091 6.410306 7.472702 5.090535 7.383821 5.006315 7.494736 8.687169 6.374721 3.872957 2.480795 2.784152 1.417469 2.444059 0.000000 8.359456 8.766747 6.350151 3.665202 7.427325 5.126354 3.656910 6.512438 8.050651 6.018314 7.244935 4.848288 6.600677 5.163463 7.529335 7.931589 6.605596 4.348440 2.871636 2.413934 2.458124 1.409838 1.407048 0.000000 6.072829 8.181555 7.309929 5.488727 1.473051 2.812109 5.046861 6.694077 7.119285 5.196815 4.833311 4.479106 7.602714 3.115583 3.643905 8.334105 2.505181 3.171606 4.473282 5.479480 5.212810 6.818727 6.606812 7.296188 0.000000 8.655038 10.184393 8.324233 5.488939 5.052093 2.812434 1.472385 8.086588 9.163951 6.794152 7.260612 5.470215 8.708678 4.474119 6.620986 9.839493 5.225940 3.182911 3.126430 4.481781 2.507196 5.223345 3.653605 4.874238 4.060260 0.000000 2.106095 2.090206 2.530704 5.100281 6.577422 7.910934 9.725499 2.270462 1.098128 3.165101 3.067183 4.495919 3.239896 5.510967 4.331777 3.111545 5.391992 6.901963 7.276938 6.484174 8.670133 7.228039 9.246515 8.615516 7.658021 9.746798 0.000000 4.338910 3.383148 3.035422 3.140330 6.843529 6.509774 7.800290 2.314267 3.465027 3.048634 4.102974 3.482542 1.088577 4.755593 5.237624 2.189117 5.499922 5.500773 5.359392 4.255947 6.540419 4.562857 6.733260 5.872173 7.811696 8.426201 4.270086 0.000000 2.789870 5.072668 5.568101 5.319979 2.502899 5.086250 7.788834 4.577296 4.207249 3.458311 2.187615 3.919414 5.486315 3.482073 1.090986 5.672090 2.171891 4.766128 6.007431 6.205653 7.318028 7.543690 8.486148 8.584846 3.843081 7.297555 4.744218 6.150683 0.000000 4.194528 2.110476 4.396526 5.585726 7.938112 8.368321 10.192088 3.423701 3.305585 4.412341 4.728041 5.405290 2.234342 6.496368 5.920284 1.089141 6.703646 7.525659 7.753173 6.825717 9.032301 7.282070 9.375444 8.588764 9.195268 10.654311 4.035127 2.734496 6.476008 0.000000 4.253751 4.217746 0.992106 2.605117 6.575414 6.535924 7.369096 2.009477 3.326155 2.707259 3.922340 3.054492 2.787127 4.423428 5.045996 3.908418 5.231884 5.284240 4.942241 3.752263 6.107565 4.057102 6.300606 5.427463 7.227508 7.755221 3.508804 2.949789 5.993326 4.866306 0.000000 6.984690 6.994877 4.488037 2.554157 7.368975 5.765958 5.322008 4.802170 6.374626 4.742843 6.120958 3.956662 4.790068 4.853714 6.783273 6.125201 6.238322 4.671206 3.477580 2.163790 3.942052 1.092888 3.447576 2.197003 7.605822 6.289963 6.874993 4.064869 7.873199 6.787882 3.538367 0.000000 9.789386 10.524224 8.221387 5.284708 7.760894 5.044823 2.479294 8.271515 9.732970 7.491180 8.524613 6.157799 8.456976 5.978002 8.478588 9.757313 7.298857 4.743380 3.453295 3.876791 2.152271 3.443494 1.093252 2.187491 7.269607 3.829748 10.331415 7.775851 9.441051 10.421379 7.349775 4.368606 0.000000 9.225918 9.442970 6.949764 4.540162 8.518210 6.194029 4.507441 7.228579 8.793200 6.897441 8.179159 5.809535 7.211782 6.225184 8.547885 8.534439 7.671421 5.440597 3.966126 3.411016 3.445360 2.173257 2.169258 1.094592 8.381703 5.779011 9.319006 6.408630 9.614675 9.131181 5.987188 2.538479 2.522280 0.000000 6.053683 8.135323 6.822960 5.057695 2.134774 2.978239 4.693173 6.416804 6.953289 4.972046 4.798176 4.175963 7.444114 2.943944 3.805241 8.284905 2.663974 2.992466 4.050996 4.992801 4.771638 6.276723 6.105516 6.749075 1.106473 3.687256 7.393609 7.638376 4.168870 9.216281 6.674514 7.052056 6.779936 7.812718 0.000000 6.572118 8.807273 8.097218 6.515995 2.050834 3.842064 5.963479 7.483096 7.735518 6.013119 5.459459 5.441947 8.453243 4.128105 4.170609 9.091363 3.289750 4.273020 5.559235 6.557436 6.242012 7.893320 7.636582 8.360353 1.101491 4.835968 8.203925 8.744315 4.092335 9.949992 8.093708 8.668009 8.251875 9.440252 1.809503 0.000000 6.765607 8.721116 7.842519 5.626357 2.113666 2.173694 4.381797 7.181259 7.747361 5.671678 5.459866 4.774692 7.930279 3.345807 4.327973 8.716060 3.044962 2.938985 4.209250 5.396515 4.739040 6.680196 6.156353 6.991044 1.099826 3.410852 8.378772 8.003689 4.615991 9.518202 7.660532 7.559042 6.725358 8.066605 1.807048 1.819324 0.000000 8.350603 9.961107 8.452812 5.622591 4.380569 2.170667 2.114582 8.031729 8.999008 6.649323 6.949770 5.383529 8.615489 4.203824 6.163501 9.653459 4.745710 2.942520 3.350548 4.775928 3.040841 5.696807 4.329196 5.498018 3.405497 1.099825 9.648218 8.385119 6.750573 10.432156 7.975637 6.748779 4.593607 6.462329 3.323877 4.158143 2.562905 0.000000 9.715582 11.272881 9.324965 6.517514 5.969716 3.840384 2.050503 9.149835 10.230848 7.870950 8.326274 6.549783 9.784437 5.561053 7.650494 10.929916 6.255951 4.284258 4.139763 5.444191 3.295289 6.038798 4.188961 5.499192 4.838678 1.101552 10.783111 9.480677 8.279401 11.745386 8.729063 7.109771 4.088802 6.287648 4.467147 5.464276 4.163796 1.818990 0.000000 8.083605 9.695017 7.654787 5.068571 4.707011 2.988652 2.134701 7.535066 8.573515 6.263125 6.722105 4.994777 8.314826 4.061199 6.125991 9.454131 4.793083 3.013117 2.965515 4.189985 2.671444 5.006731 3.818701 4.847310 3.692574 1.106784 9.061800 8.124932 6.810022 10.339636 7.114333 6.009513 4.164469 5.783380 3.051757 4.465721 3.335287 1.806730 1.809107 0.000000 C19H14O7 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 0 340.19909999999976 AuxInfo=1/0/N:26,25,24,23,22,13,16,15,21,20,17,11,19,14,10,18,12,9,8,6,3,7,5,2,4,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:40OOOOOO1OCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;s3;s1s2s8;s8;s1s10;s4s10;s8;s12;s11;s2s13;s5s14s15;s6s14;s18;s4s19;s7s19;s20;s21;s22s23;s5;s7;s9;s13;s15;s16;s3;s22;s23;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3562868 0.1495967 0.1113968 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= 17020 NPrTT= 88998 LenC2= 14483 LenP2D= 45830. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 2.13D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 278 278 278 278 278 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1257.00097341056 -1257.08022669862 -0.079253288054 -1257.09527789151 -0.015051192894 -1256.31731222977 0.777965661746 -1257.32362561302 -1.006313383251 -1257.34614936984 -0.022523756821 -1257.36565222369 -0.019502853849 -1257.36619659667 -0.000544372980 -1257.36640231457 -0.000205717906 -1257.36641761101 -0.000015296440 -1257.36656185547 -0.000144244454 -1257.36655977253 0.000002082936 -1257.36656271215 -0.000002939617 -1257.36656270110 0.000000011049 -1257.36656283412 -0.000000133018 -1257.36656284178 -0.000000007662 -1257.36656284181 -0.000000000037 -1257.36656284194 -0.000000000125 -1257.36656284193 0.000000000007 -1257.36656284 19 1.251707517527e+03 -7.601589806406e+03 2.761258222024e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=878307142. IVT= 271966 IEndB= 271966 NGot= 2818572288 MDV= 1952333787 LenX= 1952333787 LenY= 1952250402 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= 41616 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= 2818571596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=878047205. 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= 41616 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= 1.80D-14 1.00D-09 XBig12= 9.22D+02 1.65D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.80D-14 1.00D-09 XBig12= 3.16D+02 2.84D+00. 120 vectors produced by pass 2 Test12= 1.80D-14 1.00D-09 XBig12= 1.46D+00 7.99D-02. 120 vectors produced by pass 3 Test12= 1.80D-14 1.00D-09 XBig12= 1.42D-03 2.58D-03. 107 vectors produced by pass 4 Test12= 1.80D-14 1.00D-09 XBig12= 3.97D-07 3.55D-05. 20 vectors produced by pass 5 Test12= 1.80D-14 1.00D-09 XBig12= 3.79D-11 4.20D-07. 3 vectors produced by pass 6 Test12= 1.80D-14 1.00D-09 XBig12= 1.04D-14 1.14D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 610 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 243.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 338.131 -4.538 270.411 0.306 -0.303 121.719 665.801 5.207 558.084 -29.965 -33.297 216.874 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4026.100S 2017-08-29T06:42:27.000+02:00 -18.84847 -18.81742 -18.81185 -18.80287 -18.80230 -18.78005 -18.75429 -10.02501 -10.00513 -10.00483 -10.00128 -10.00030 -9.99794 -9.99313 -9.98953 -9.97345 -9.95037 -9.95036 -9.94479 -9.94295 -9.93383 -9.93112 -9.92567 -9.92065 -9.91950 -9.91672 -1.03337 -1.02314 -0.98074 -0.97885 -0.97690 -0.94896 -0.94866 -0.81388 -0.79953 -0.75332 -0.73241 -0.72408 -0.70539 -0.69908 -0.69144 -0.65235 -0.64290 -0.61707 -0.60689 -0.56962 -0.56203 -0.54690 -0.54488 -0.53105 -0.51516 -0.50134 -0.48751 -0.47995 -0.46588 -0.46095 -0.44914 -0.44039 -0.43724 -0.43531 -0.43231 -0.42274 -0.41710 -0.41329 -0.40271 -0.39919 -0.39253 -0.38463 -0.37307 -0.37048 -0.36562 -0.36291 -0.35796 -0.34783 -0.34128 -0.33843 -0.33599 -0.32980 -0.32491 -0.31696 -0.30531 -0.29548 -0.28347 -0.27298 -0.26504 -0.24562 -0.24328 -0.22778 -0.22000 -0.21345 -0.20700 -0.20137 -0.10397 -0.06649 -0.05870 -0.04589 -0.03173 -0.00659 0.01554 0.02363 0.03531 0.04003 0.05876 0.06300 0.07652 0.07882 0.09390 0.09811 0.10490 0.11193 0.11708 0.11991 0.12220 0.12448 0.13500 0.13662 0.13862 0.14137 0.15108 0.15500 0.15975 0.16664 0.17130 0.17844 0.18663 0.18759 0.19263 0.19722 0.20208 0.20836 0.21458 0.22108 0.22462 0.23587 0.23653 0.24168 0.24784 0.25111 0.25214 0.26245 0.26834 0.27088 0.27962 0.28168 0.29456 0.29882 0.30639 0.30935 0.31483 0.32107 0.32532 0.32933 0.33281 0.33612 0.34126 0.34446 0.34834 0.35446 0.36090 0.36320 0.36639 0.36820 0.37315 0.37850 0.38612 0.39525 0.40059 0.40178 0.40623 0.41147 0.41282 0.42739 0.42972 0.43418 0.44321 0.45154 0.46714 0.47298 0.48695 0.49340 0.49944 0.50739 0.51355 0.52486 0.52913 0.54493 0.56082 0.57232 0.57857 0.59332 0.59869 0.60441 0.61198 0.61605 0.62129 0.64693 0.66573 0.67003 0.68198 0.70091 0.71094 0.72258 0.73360 0.75314 0.77686 0.78168 0.78936 0.79872 0.80920 0.83521 0.84371 0.84843 0.86900 0.87567 0.87866 0.88714 0.90057 0.91668 0.91927 0.92533 0.93120 0.95092 0.95389 0.97443 0.98109 0.99229 1.00163 1.00604 1.01710 1.02346 1.03710 1.04587 1.05258 1.05852 1.07946 1.09533 1.09923 1.11578 1.11886 1.13196 1.15022 1.15105 1.15779 1.17329 1.18737 1.19815 1.21162 1.22922 1.24008 1.25647 1.26629 1.34770 1.36926 1.40974 1.45189 1.66837 1.68481 1.72016 1.75791 1.76349 1.80106 1.83990 22.23297 22.40150 22.41118 22.48670 22.50135 22.51129 22.52043 22.54895 22.55686 22.57554 22.59926 22.62958 22.63730 22.65953 22.68516 22.69943 22.70772 22.75815 22.80277 41.48700 41.50540 41.52750 41.54199 41.54944 41.56296 41.57805 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 O C C 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 -0.217667 -0.197613 -0.428726 -0.306082 -0.255051 -0.252277 -0.261521 -0.013082 -0.135923 0.072008 0.269978 0.129792 -0.275931 0.092892 -0.562787 -0.110881 0.223656 0.095440 0.040017 0.247696 0.225918 -0.417857 -0.387927 -0.190974 -0.516418 -0.515914 0.277388 0.272837 0.285877 0.260672 0.360238 0.261065 0.261647 0.239044 0.207862 0.234610 0.273905 0.273938 0.233152 0.207002 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 24 25 26 O O O O O O O C C C C C C C C C C C C C C C C C C C -0.217667 -0.197613 -0.068488 -0.306082 -0.255051 -0.252277 -0.261521 -0.013082 0.141466 0.072008 0.269978 0.129792 -0.003094 0.092892 -0.276911 0.149791 0.223656 0.095440 0.040017 0.247696 0.225918 -0.156792 -0.126280 0.048070 0.199958 0.198178 0.00000 1.11172504e+00 -8.71005570e-01 8.43607853e-01 3.38131119e+02 -4.53760393e+00 2.70411032e+02 3.06279857e-01 -3.03293824e-01 1.21719423e+02 -4.1220 -0.0004 -0.0002 0.0005 4.7414 6.3333 36.0824 41.9188 61.5706 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 35.9090 41.7762 61.5558 66.4310 97.9697 103.0300 119.3777 124.0244 157.7000 164.8676 171.3729 194.8381 203.9902 219.1634 239.2671 251.1357 270.5225 276.9171 295.7697 306.7387 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