Gaussian 09 GINC-KIMIK2021 CBGUSER 000183635 EM64L-G09RevD.01 15-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 288.2121999999998 0 1 AuxInfo=1/0/N:20,19,18,17,16,23,21,14,13,15,12,11,10,22,7,6,5,4,9,8,3,1,2/CRV:10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1/rA:49OOO1C3C3C3C3C3C3C3C3C3CCC3CCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s6;s2s4s6;s1s5s7;s4;s5;s10;s6;s7;s11s12;s10;s11;s12;s13;s14;s1;s2s3;s22;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24459.inp" -scrdir="/scratch/" chk=000183635.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 000183635 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 16 16 16 12 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 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 3 4 4 4 5 5 6 6 6 7 7 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 23 23 23 9 21 8 22 22 5 8 10 9 11 7 8 13 9 14 12 16 15 17 15 18 19 24 25 20 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 23 47 48 49 1.4007 1.4512 1.4129 1.3911 1.2025 1.4255 1.4389 1.4377 1.4395 1.4383 1.4319 1.3829 1.5058 1.3842 1.5061 1.3883 1.4961 1.3778 1.4936 1.4209 1.4974 1.5275 1.1139 1.1118 1.528 1.1125 1.1143 1.0894 1.0977 1.0978 1.1021 1.1042 1.0989 1.0961 1.0999 1.0973 1.0996 1.0992 1.0944 1.0961 1.1007 1.0936 1.0965 1.0953 1.0929 1.0989 1.4907 1.1014 1.1013 1.1015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 9 8 5 5 8 4 4 9 7 7 8 6 6 9 2 2 4 1 1 5 4 4 12 5 5 15 10 10 15 6 6 6 19 19 24 7 7 7 20 20 26 11 11 12 10 10 10 29 29 30 11 11 11 32 32 33 12 12 12 35 35 36 13 13 13 38 38 39 14 14 14 41 41 42 1 1 1 44 44 45 2 2 3 22 22 22 47 47 48 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 21 22 8 10 10 9 11 11 8 13 13 9 14 14 4 6 6 5 7 7 12 16 16 15 17 17 15 18 18 19 24 25 24 25 25 20 26 27 26 27 27 12 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 3 23 23 47 48 49 48 49 49 113.9321 119.659 116.3241 119.7606 123.9151 117.9358 118.94 123.1134 118.182 120.965 120.853 118.3569 120.9033 120.7221 117.4722 117.5543 124.9056 116.9175 119.1271 123.8535 119.4772 120.9442 119.5721 119.5508 121.9155 118.5186 120.1523 122.1109 117.7329 111.8675 110.5608 109.2732 109.5186 110.6091 104.7814 111.2736 110.7716 109.5034 109.7094 109.8178 105.6091 121.6216 120.0474 118.3309 110.9547 112.5802 111.4662 107.4885 107.7733 106.3106 111.2778 111.1585 112.8031 106.1522 107.3762 107.7499 110.7323 112.6218 111.6137 107.1252 107.4618 107.0145 111.0407 111.3311 111.3754 108.0277 107.0339 107.8447 110.5989 111.5975 111.4173 108.0365 106.9741 108.0301 102.2194 110.273 109.7963 111.6238 111.12 111.4393 123.1759 107.4504 129.3712 112.6502 110.6316 110.5523 107.9029 107.7546 107.1351 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 9 9 9 22 22 8 8 8 8 10 10 5 5 10 10 5 5 8 8 4 4 11 11 4 4 9 9 8 8 13 13 7 7 13 13 7 7 7 8 8 8 6 6 14 14 6 6 6 9 9 9 4 4 16 16 4 4 4 12 12 12 5 5 17 17 5 5 5 15 15 15 10 10 18 18 10 10 10 15 15 15 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 2 2 2 3 3 3 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 22 22 22 22 22 22 9 9 21 21 21 8 8 22 22 5 5 5 5 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 7 7 7 7 8 8 8 8 13 13 13 13 13 13 9 9 9 9 14 14 14 14 14 14 12 12 12 12 16 16 16 16 16 16 15 15 15 15 17 17 17 17 17 17 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 5 7 44 45 46 4 6 3 23 9 11 9 11 2 6 2 6 12 16 12 16 1 7 1 7 15 17 15 17 9 14 9 14 2 4 2 4 19 24 25 19 24 25 1 5 1 5 20 26 27 20 26 27 15 18 15 18 29 30 31 29 30 31 12 28 12 28 32 33 34 32 33 34 11 28 11 28 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 47 48 49 47 48 49 -106.1264 77.4028 176.1512 57.3386 -65.8286 -103.8601 78.9883 -1.1707 179.3624 7.4355 -171.4043 -172.7271 8.4331 179.3803 -3.6991 -0.4496 176.471 -6.9608 172.1089 172.8636 -8.0667 177.0665 -6.646 -4.1457 172.1418 -4.5827 173.9835 176.6411 -4.7927 2.7999 -178.719 -177.1113 1.3699 175.3482 -1.5701 -4.7405 178.3412 -111.5026 10.8447 125.6683 68.5886 -169.0641 -54.2405 177.5172 1.3068 -0.9668 -177.1772 -109.3986 12.9285 129.0092 69.0466 -168.6263 -52.5457 1.5572 -177.7095 -177.5255 3.2078 83.0838 -156.401 -37.0369 -97.8473 22.6679 142.032 -0.8194 179.2681 -179.4342 0.6532 -43.5354 74.554 -164.2922 135.045 -106.8655 14.2883 2.3699 -177.7161 -178.3318 1.5822 67.4986 -172.5794 -52.1765 -111.785 8.137 128.5399 -57.922 -178.3325 61.2617 179.1373 58.7268 -61.679 64.1447 -56.2657 -176.6715 -59.7767 179.9226 59.068 177.2846 56.9839 -63.8707 61.6323 -58.6684 -179.5229 0.2244 -120.6417 120.8441 -179.1984 59.9355 -58.5787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 256 294 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 49 49 49 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= 18145 NPrTT= 91512 LenC2= 16266 LenP2D= 50973. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 8.17D-05 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 256 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00047 0.00163 0.00315 0.00396 0.00402 0.00637 0.00687 0.00847 0.01009 0.01306 0.01438 0.01466 0.01501 0.01526 0.01552 0.01642 0.01715 0.01743 0.01792 0.01865 0.01922 0.02060 0.02126 0.02162 0.02251 0.02548 0.04073 0.04241 0.04286 0.04493 0.05438 0.05487 0.05533 0.05560 0.05611 0.05654 0.06085 0.07101 0.07118 0.07141 0.07218 0.07228 0.07307 0.07355 0.09256 0.09328 0.09954 0.10585 0.12603 0.12750 0.15085 0.15427 0.15682 0.15859 0.15896 0.15966 0.15993 0.15999 0.16000 0.16001 0.16001 0.16002 0.16013 0.16022 0.16029 0.16050 0.16062 0.16092 0.16115 0.16380 0.16461 0.16900 0.21660 0.22076 0.22899 0.23278 0.24161 0.24345 0.24634 0.24807 0.24866 0.24967 0.25013 0.25037 0.25207 0.25767 0.27437 0.28521 0.29671 0.29981 0.31096 0.31794 0.31926 0.31937 0.32257 0.32274 0.32456 0.32660 0.32830 0.33037 0.33183 0.33231 0.33356 0.33439 0.33504 0.33544 0.33600 0.33640 0.33730 0.33767 0.33781 0.33876 0.33933 0.33981 0.34049 0.34109 0.34134 0.34210 0.34288 0.34387 0.34457 0.34722 0.34861 0.35706 0.36582 0.38295 0.38341 0.38715 0.39559 0.41478 0.42973 0.43841 0.44828 0.46896 0.47636 0.48087 0.49156 0.51629 0.59599 0.75616 0.97128 RFO step: Lambda=-2.00378239D-07. 1 2 3 0.00193504 0.00000245 0.00000000 0.00000265 0.00000141 0.00000141 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 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 2.69708 2.78749 2.73079 2.67642 2.35246 2.76492 2.72449 2.74613 2.72887 2.73797 2.71645 2.64681 2.88006 2.65185 2.87823 2.66407 2.88031 2.64105 2.87887 2.69546 2.87596 2.93361 2.08478 2.08648 2.93573 2.08823 2.08388 2.07329 2.09477 2.08215 2.07816 2.08122 2.08843 2.08738 2.08903 2.08477 2.09333 2.08610 2.08945 2.08904 2.08586 2.08941 2.08861 2.08120 2.09261 2.09453 2.85921 2.08552 2.07759 2.08704 1.97097 2.07547 2.02296 2.09456 2.16554 2.05723 2.07987 2.14587 2.06794 2.11596 2.09832 2.06828 2.12118 2.09268 2.08866 2.01453 2.17972 2.08663 2.03996 2.15635 2.07230 2.15033 2.06028 2.05764 2.17562 2.04755 2.09180 2.13291 2.05828 1.96086 1.91937 1.91802 1.91019 1.90368 1.84825 1.95077 1.92983 1.91312 1.91631 1.88305 1.86834 2.15766 2.06518 2.06033 1.95355 1.92433 1.95403 1.86405 1.87655 1.88765 1.95263 1.97125 1.90570 1.85805 1.89981 1.87343 1.95747 1.92945 1.95282 1.87963 1.86759 1.87285 1.92740 1.93501 1.93814 1.89296 1.88314 1.88551 1.91910 1.93489 1.94527 1.89143 1.88235 1.88911 1.84910 1.94201 1.93282 1.92176 1.91757 1.90032 2.15914 1.90767 2.21633 1.92486 1.91593 1.91829 1.92005 1.87115 1.91310 -1.49416 1.67014 3.09099 1.00246 -1.11369 -1.60928 1.55619 0.02069 -3.11180 0.16799 -2.95195 -2.99013 0.17311 3.09757 -0.07031 -0.02674 3.08856 -0.12419 2.99191 2.99945 -0.16764 3.00821 -0.15769 -0.15592 2.96138 -0.09411 2.97135 3.07029 -0.14744 0.07253 -3.11815 -3.11637 -0.02386 3.06363 -0.05267 -0.03116 3.13573 -1.66949 0.46274 2.49075 1.42399 -2.72697 -0.69896 -3.13199 0.03330 0.05786 -3.06003 -1.54960 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0.00028 0.00009 -0.00002 -0.00021 0.00009 0.00057 0.00040 0.00087 -0.00044 -0.00072 -0.00049 -0.00077 0.00055 0.00020 0.00059 0.00024 -0.00039 -0.00047 -0.00026 -0.00043 -0.00052 -0.00030 0.00013 0.00032 0.00042 0.00060 0.00193 0.00197 0.00210 0.00164 0.00168 0.00181 -0.00008 -0.00002 0.00018 0.00024 0.00063 0.00060 0.00067 0.00036 0.00033 0.00040 -0.00011 0.00015 -0.00055 -0.00029 0.00023 0.00020 0.00004 0.00071 0.00067 0.00051 0.00011 -0.00015 0.00005 -0.00021 0.00127 0.00118 0.00129 0.00133 0.00124 0.00135 -0.00001 0.00002 0.00001 0.00003 0.00007 0.00005 -0.00011 -0.00007 -0.00009 -0.00039 -0.00028 -0.00038 -0.00033 -0.00022 -0.00033 -0.00050 -0.00040 -0.00050 -0.00073 -0.00047 -0.00051 -0.00056 -0.00030 -0.00034 0.00009 -0.00004 0.00004 0.00002 -0.00004 0.00014 -0.00002 -0.00012 -0.00001 -0.00013 -0.00014 -0.00002 -0.00001 -0.00001 -0.00006 0.00011 0.00001 0.00005 0.00008 -0.00003 0.00001 0.00008 0.00000 0.00001 0.00005 0.00007 -0.00003 0.00000 -0.00005 -0.00003 0.00006 -0.00009 0.00008 -0.00001 0.00004 -0.00005 -0.00006 -0.00003 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00015 0.00010 0.00001 -0.00015 0.00003 -0.00021 0.00004 0.00007 -0.00011 0.00001 0.00000 -0.00001 0.00005 -0.00007 0.00001 0.00007 -0.00026 0.00018 0.00027 -0.00023 -0.00004 -0.00002 0.00006 -0.00004 -0.00005 -0.00013 0.00018 -0.00005 0.00008 0.00001 -0.00002 0.00008 -0.00007 -0.00021 0.00000 0.00013 0.00003 -0.00004 0.00011 -0.00013 -0.00008 0.00006 0.00009 -0.00007 0.00014 0.00006 -0.00008 0.00002 -0.00009 0.00023 0.00001 -0.00010 -0.00007 0.00001 0.00011 -0.00019 0.00009 0.00002 0.00008 -0.00011 -0.00018 -0.00006 0.00027 0.00002 0.00000 -0.00005 -0.00013 0.00009 -0.00003 0.00000 0.00005 0.00001 -0.00006 -0.00004 0.00014 -0.00003 -0.00003 0.00002 0.00019 0.00001 0.00009 -0.00008 -0.00006 -0.00014 -0.00024 -0.00006 0.00030 -0.00017 -0.00018 0.00050 -0.00049 -0.00001 0.00036 -0.00072 -0.00049 -0.00023 -0.00025 -0.00014 -0.00087 -0.00094 0.00027 -0.00003 -0.00068 -0.00036 -0.00044 -0.00012 0.00051 0.00059 0.00026 0.00033 0.00051 0.00058 0.00078 0.00084 0.00050 0.00024 0.00017 -0.00009 -0.00024 0.00036 0.00009 0.00070 -0.00047 -0.00069 -0.00064 -0.00086 0.00007 -0.00001 0.00024 0.00016 0.00002 -0.00009 0.00012 -0.00015 -0.00026 -0.00005 0.00011 0.00036 0.00034 0.00059 0.00205 0.00203 0.00219 0.00183 0.00180 0.00196 -0.00052 -0.00021 -0.00058 -0.00027 -0.00108 -0.00111 -0.00094 -0.00102 -0.00105 -0.00087 0.00025 0.00042 -0.00032 -0.00014 0.00073 0.00070 0.00050 0.00133 0.00130 0.00110 0.00015 -0.00003 -0.00015 -0.00032 0.00275 0.00261 0.00269 0.00305 0.00292 0.00299 -0.00007 -0.00005 -0.00010 0.00006 0.00008 0.00002 -0.00007 -0.00005 -0.00010 -0.00039 -0.00029 -0.00038 -0.00027 -0.00017 -0.00026 -0.00044 -0.00034 -0.00043 -0.00340 -0.00256 -0.00321 -0.00370 -0.00286 -0.00351 2.69717 2.78745 2.73082 2.67644 2.35242 2.76506 2.72446 2.74601 2.72886 2.73784 2.71632 2.64679 2.88005 2.65184 2.87816 2.66418 2.88032 2.64110 2.87895 2.69543 2.87598 2.93369 2.08478 2.08649 2.93578 2.08830 2.08385 2.07329 2.09472 2.08213 2.07821 2.08114 2.08852 2.08736 2.08907 2.08472 2.09327 2.08607 2.08945 2.08903 2.08584 2.08940 2.08861 2.08121 2.09260 2.09455 2.85937 2.08562 2.07760 2.08689 1.97100 2.07526 2.02300 2.09463 2.16544 2.05724 2.07987 2.14585 2.06799 2.11589 2.09833 2.06836 2.12092 2.09286 2.08893 2.01429 2.17969 2.08661 2.04001 2.15631 2.07226 2.15020 2.06047 2.05759 2.17571 2.04755 2.09178 2.13299 2.05821 1.96065 1.91937 1.91815 1.91022 1.90365 1.84836 1.95064 1.92975 1.91318 1.91640 1.88298 1.86848 2.15773 2.06510 2.06035 1.95346 1.92456 1.95403 1.86395 1.87648 1.88766 1.95274 1.97106 1.90579 1.85807 1.89989 1.87332 1.95729 1.92938 1.95308 1.87965 1.86759 1.87280 1.92727 1.93510 1.93812 1.89297 1.88320 1.88551 1.91904 1.93485 1.94540 1.89140 1.88233 1.88913 1.84929 1.94201 1.93292 1.92167 1.91752 1.90018 2.15890 1.90761 2.21664 1.92469 1.91574 1.91879 1.91956 1.87114 1.91347 -1.49489 1.66965 3.09076 1.00222 -1.11383 -1.61015 1.55525 0.02095 -3.11182 0.16731 -2.95231 -2.99057 0.17299 3.09808 -0.06972 -0.02648 3.08890 -0.12368 2.99248 3.00023 -0.16679 3.00871 -0.15744 -0.15575 2.96129 -0.09436 2.97171 3.07038 -0.14674 0.07206 -3.11884 -3.11701 -0.02472 3.06370 -0.05268 -0.03092 3.13589 -1.66946 0.46265 2.49087 1.42384 -2.72723 -0.69901 -3.13188 0.03366 0.05820 -3.05944 -1.54754 0.59297 2.64887 1.54406 -2.59862 -0.54271 -0.00153 -3.12094 -3.11901 0.04477 1.49386 -2.71706 -0.61453 -1.67300 0.39926 2.50180 -0.03258 3.11459 -3.10426 0.04290 -0.73900 1.35712 -2.84336 2.32747 -1.85960 0.22310 0.08288 -3.06427 -3.07996 0.05608 0.91260 3.01045 -1.18635 -2.20722 -0.10936 1.97702 -1.05134 3.13329 1.03694 3.09455 0.99599 -1.10036 1.07977 -1.01878 -3.11514 -1.07233 3.11979 1.01414 3.06275 0.97168 -1.13396 1.03215 -1.05892 3.11862 -0.97033 -3.08782 1.08922 2.18044 0.06296 -2.04319 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000085 0.000019 0.009367 0.001935 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.031906e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 3 4 4 4 5 5 6 6 6 7 7 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 23 23 23 9 21 8 22 22 5 8 10 9 11 7 8 13 9 14 12 16 15 17 15 18 19 24 25 20 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 23 47 48 49 1.4272 1.4751 1.4451 1.4163 1.2449 1.4631 1.4417 1.4532 1.4441 1.4489 1.4375 1.4006 1.5241 1.4033 1.5231 1.4098 1.5242 1.3976 1.5234 1.4264 1.5219 1.5524 1.1032 1.1041 1.5535 1.105 1.1027 1.0971 1.1085 1.1018 1.0997 1.1013 1.1052 1.1046 1.1055 1.1032 1.1077 1.1039 1.1057 1.1055 1.1038 1.1057 1.1052 1.1013 1.1074 1.1084 1.513 1.1036 1.0994 1.1044 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 9 8 5 5 8 4 4 9 7 7 8 6 6 9 2 2 4 1 1 5 4 4 12 5 5 15 10 10 15 6 6 6 19 19 24 7 7 7 20 20 26 11 11 12 10 10 10 29 29 30 11 11 11 32 32 33 12 12 12 35 35 36 13 13 13 38 38 39 14 14 14 41 41 42 1 1 1 44 44 45 2 2 3 22 22 22 47 47 48 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 21 22 8 10 10 9 11 11 8 13 13 9 14 14 4 6 6 5 7 7 12 16 16 15 17 17 15 18 18 19 24 25 24 25 25 20 26 27 26 27 27 12 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 3 23 23 47 48 49 48 49 49 112.928 118.9159 115.9069 120.0092 124.0765 117.8707 119.1679 122.9491 118.4843 121.2354 120.2246 118.5038 121.5349 119.9017 119.6715 115.4238 124.889 119.5554 116.881 123.5499 118.7343 123.2047 118.0455 117.8943 124.6541 117.3157 119.8512 122.2069 117.9305 112.3491 109.9718 109.8947 109.4459 109.0731 105.8971 111.771 110.5709 109.6137 109.7963 107.8908 107.0481 123.625 118.3259 118.0484 111.9301 110.2562 111.9575 106.8025 107.5185 108.1545 111.8776 112.9445 109.1888 106.4582 108.8511 107.3399 112.1548 110.5491 111.8881 107.6947 107.0051 107.3065 110.4321 110.8677 111.0474 108.4588 107.8961 108.0315 109.9562 110.8613 111.4555 108.3711 107.851 108.2383 105.9455 111.2688 110.7427 110.1085 109.8689 108.8801 123.7094 109.3016 126.9866 110.2865 109.7745 109.9098 110.0108 107.209 109.6128 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 9 9 9 22 22 8 8 8 8 10 10 5 5 10 10 5 5 8 8 4 4 11 11 4 4 9 9 8 8 13 13 7 7 13 13 7 7 7 8 8 8 6 6 14 14 6 6 6 9 9 9 4 4 16 16 4 4 4 12 12 12 5 5 17 17 5 5 5 15 15 15 10 10 18 18 10 10 10 15 15 15 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 2 2 2 3 3 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 22 22 22 22 22 9 9 21 21 21 8 8 22 22 5 5 5 5 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 7 7 7 7 8 8 8 8 13 13 13 13 13 13 9 9 9 9 14 14 14 14 14 14 12 12 12 12 16 16 16 16 16 16 15 15 15 15 17 17 17 17 17 17 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 23 23 23 23 23 5 7 44 45 46 4 6 3 23 9 11 9 11 2 6 2 6 12 16 12 16 1 7 1 7 15 17 15 17 9 14 9 14 2 4 2 4 19 24 25 19 24 25 1 5 1 5 20 26 27 20 26 27 15 18 15 18 29 30 31 29 30 31 12 28 12 28 32 33 34 32 33 34 11 28 11 28 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 47 48 49 47 48 -85.6092 95.6917 177.1006 57.437 -63.8099 -92.2049 89.1631 1.1854 -178.2927 9.6251 -169.1343 -171.322 9.9185 177.4776 -4.0287 -1.5322 176.9615 -7.1157 171.4236 171.8558 -9.605 172.3575 -9.0348 -8.9333 169.6743 -5.3922 170.2457 175.9146 -8.4475 4.1555 -178.6571 -178.5546 -1.3671 175.533 -3.0179 -1.7853 179.6638 -95.6545 26.5131 142.7095 81.5887 -156.2437 -40.0473 -179.4499 1.908 3.3154 -175.3267 -88.7854 33.8582 151.644 88.3634 -148.993 -31.2072 -0.0578 -178.8044 -178.673 2.5804 85.6534 -155.6126 -35.1564 -95.7979 22.9361 143.3923 -1.8809 178.4282 -177.8429 2.4662 -42.383 77.7176 -162.9411 133.278 -106.6215 12.7199 4.7401 -175.5683 -176.4603 3.2314 52.1306 172.3364 -68.1268 -126.639 -6.4332 113.1036 -60.2334 179.5272 59.418 177.3012 57.0617 -63.0474 61.8702 -58.3693 -178.4784 -61.4176 178.7673 58.1278 175.498 55.683 -64.9566 59.1631 -60.6519 178.7085 -55.401 -176.7724 62.5914 125.1425 3.7711 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.2121999999998 AuxInfo=1/0/N:20,19,18,17,16,23,21,14,13,15,12,11,10,22,7,6,5,4,9,8,3,1,2/CRV:10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1/rA:49OOO1C3C3C3C3C3C3C3C3C3CCC3CCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s6;s2s4s6;s1s5s7;s4;s5;s10;s6;s7;s11s12;s10;s11;s12;s13;s14;s1;s2s3;s22;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.555412 0.000000 6.197926 2.282927 0.000000 3.715293 2.437719 3.630204 0.000000 2.420723 3.717640 4.621811 1.425502 0.000000 3.702264 2.390850 3.222418 2.502023 2.867030 0.000000 2.401141 3.697615 4.379466 2.883870 2.491584 1.431900 0.000000 4.143604 1.412875 2.757212 1.438928 2.433469 1.382867 2.415157 0.000000 1.400747 4.154709 4.920512 2.454969 1.439498 2.418467 1.384163 2.743063 0.000000 4.892210 2.893566 4.109269 1.437737 2.476649 3.821847 4.319629 2.538944 3.773619 0.000000 2.861080 4.899369 5.683676 2.466776 1.438292 4.299978 3.807115 3.751415 2.530409 2.841145 0.000000 5.088991 4.274641 5.258408 2.441037 2.832495 4.942343 5.144943 3.781359 4.269425 1.388255 2.443379 0.000000 4.956292 2.810927 3.272104 3.870995 4.371173 1.505787 2.556650 2.513061 3.807269 5.049051 5.801053 6.281279 0.000000 2.836380 4.945217 5.398408 4.389772 3.864229 2.556156 1.506112 3.804812 2.512831 5.824968 5.036302 6.612416 2.980335 0.000000 4.234688 5.095723 5.926021 2.809737 2.433465 5.120474 4.924321 4.242187 3.769629 2.434698 1.377806 1.420875 6.583257 6.266486 0.000000 6.228202 2.614442 3.981400 2.552939 3.849494 4.392464 5.248138 3.016253 4.996469 1.496099 4.335593 2.493113 5.295242 6.722555 3.803216 0.000000 2.596196 6.244071 6.858765 3.850006 2.563409 5.241548 4.389757 4.986139 3.016734 4.333452 1.493630 3.795296 6.710721 5.291872 2.468679 5.827755 0.000000 6.538690 5.263454 6.180499 3.835290 4.328319 6.314047 6.621470 5.059558 5.765282 2.525750 3.782575 1.497393 7.569714 8.099040 2.498247 2.923632 4.960578 0.000000 5.883095 3.028440 4.135176 4.497406 5.171824 2.512744 3.563311 3.152807 4.724948 5.483542 6.592543 6.788974 1.527462 3.941323 7.255361 5.448844 7.597952 7.968467 0.000000 3.090936 5.847298 5.754845 5.146243 4.456943 3.537842 2.504641 4.690581 3.145068 6.554725 5.421161 7.204647 3.905233 1.528029 6.699399 7.554651 5.414691 8.686229 5.131502 0.000000 1.451248 6.286952 7.266917 4.561055 3.365763 4.403689 3.100727 4.928641 2.391121 5.679321 3.735059 5.863605 5.533114 3.192731 5.019420 6.946574 3.364129 7.261113 6.174749 3.756007 0.000000 6.392367 1.391061 1.202501 3.387603 4.611645 3.148146 4.479721 2.424122 5.022134 3.702866 5.719245 4.993442 3.189118 5.601250 5.851994 3.258647 7.027577 5.840950 3.625664 6.246151 7.297102 0.000000 7.771715 2.324025 2.437742 4.556436 5.892266 4.420812 5.813951 3.668703 6.380338 4.555794 6.938782 5.828167 4.216098 6.891301 6.891027 3.635369 8.321083 6.403773 4.194579 7.631279 8.580010 1.490742 0.000000 4.933686 3.902693 4.078036 4.659111 4.882088 2.164750 2.648838 3.423493 4.019857 5.945852 6.284211 7.094381 1.113851 2.469533 7.223116 6.331477 6.990014 8.449887 2.170415 3.248148 5.441057 4.196302 5.238392 0.000000 5.629245 2.732981 2.471682 4.154542 4.817828 2.146810 3.304754 2.778696 4.439972 5.186166 6.193329 6.444694 1.111841 3.797950 6.857501 5.278150 7.168430 7.644442 2.182864 4.415685 6.390236 2.593229 3.602815 1.763173 0.000000 3.921703 4.921937 5.357598 4.906212 4.654311 2.655028 2.166693 4.025140 3.424237 6.317212 5.937209 7.263081 2.481899 1.112526 7.087462 7.010662 6.329638 8.717629 3.283585 2.172376 4.161825 5.495662 6.657878 1.704950 3.343898 0.000000 2.716094 5.644328 6.373223 4.864893 4.167244 3.326870 2.151907 4.461750 2.771762 6.258341 5.197979 6.936332 3.833345 1.114314 6.473856 7.222381 5.277886 8.419036 4.509150 2.175110 2.546876 6.465202 7.708246 3.357474 4.765444 1.773851 0.000000 4.899169 6.154667 6.896113 3.898030 3.427098 6.184365 5.899348 5.328878 4.665949 3.406606 2.142011 2.162122 7.654921 7.174456 1.089383 4.654443 2.662188 2.660218 8.340098 7.508986 5.615263 6.861127 7.861228 8.263720 7.918695 8.051360 7.318314 0.000000 6.708860 2.621468 3.370746 3.028718 4.351656 4.602944 5.579370 3.258874 5.442490 2.148937 4.871660 3.077522 5.346788 7.022890 4.352776 1.097707 6.338108 3.386947 5.629600 7.713381 7.581415 2.758062 3.045693 6.386955 5.100211 7.257135 7.660607 5.170527 0.000000 6.989628 3.649145 5.006571 3.449343 4.605511 5.428223 6.213358 4.063994 5.843335 2.169044 4.839856 2.645934 6.341720 7.694167 4.046895 1.097792 6.295843 2.515346 6.380745 8.553071 7.622491 4.257193 4.397877 7.383434 6.349483 8.010696 8.116235 4.715516 1.770418 0.000000 6.322378 2.109068 3.960079 2.741559 4.097219 4.048540 5.046594 2.774072 5.023174 2.158656 4.838193 3.338017 4.764608 6.444524 4.526998 1.102118 6.315253 3.888777 4.652833 7.440909 6.896026 2.999975 3.206988 5.839697 4.833250 6.589194 6.914080 5.450690 1.777136 1.760511 0.000000 2.180716 6.375936 6.701276 4.133118 2.788434 5.082835 4.093604 5.053986 2.831996 4.852641 2.155733 4.510251 6.467605 4.798351 3.286458 6.334646 1.104197 5.751914 7.516572 4.647848 3.220469 7.033915 8.420103 6.603303 6.885377 5.874008 4.861436 3.564774 6.718949 6.936524 6.786102 0.000000 2.485701 6.662821 7.525560 4.309663 2.983336 5.501531 4.518785 5.370345 3.168679 4.862370 2.150209 4.385562 6.946763 5.267808 3.119070 6.322902 1.098900 5.537409 7.700295 5.535234 2.753128 7.592184 8.855264 7.166710 7.549726 6.309284 5.024436 3.286708 6.962905 6.750732 6.678800 1.761234 0.000000 3.649320 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1.786259 1.789225 0.000000 3.009398 6.051200 5.902130 5.157276 4.344689 3.842915 2.810469 4.858890 3.162693 6.525327 5.145301 7.052183 4.400351 2.191408 6.425420 7.665841 5.065142 8.539705 5.579082 1.103787 4.222801 6.422113 7.825775 3.809728 5.000403 3.101454 2.491968 7.158522 7.838761 8.614861 7.692290 4.225014 5.330565 5.982419 8.900612 8.899555 9.188898 6.320268 6.197188 5.424392 0.000000 4.209956 6.671578 6.722797 6.280570 5.653812 4.365520 3.507314 5.656172 4.325406 7.717803 6.644577 8.430699 4.373982 2.204376 7.931381 8.694225 6.651807 9.939818 5.279157 1.105667 5.064807 7.084507 8.323231 3.474441 5.073026 2.515289 2.516314 8.738957 8.880539 9.689687 8.516958 5.887960 6.759813 7.633929 10.293039 10.400674 10.487897 6.228440 5.646204 5.005475 1.791682 0.000000 4.201639 5.270966 5.004754 5.162540 4.834810 3.214234 2.808259 4.398290 3.779013 6.538598 5.945804 7.367095 3.183617 2.211582 7.071849 7.388135 6.263433 8.825723 4.458659 1.105247 5.341673 5.468953 6.722431 2.376557 3.628111 2.583053 3.097101 7.952916 7.420204 8.435645 7.257675 5.557409 6.626376 7.192928 9.029230 9.367240 9.427437 5.305789 4.868444 4.545969 1.785456 1.791365 0.000000 2.069144 7.379761 8.296930 5.467559 4.147092 5.502306 4.172318 5.974892 3.327983 6.483145 4.194930 6.459446 6.659169 4.164011 5.447337 7.849467 3.559995 7.789212 7.121489 4.922162 1.101324 8.376800 9.726098 6.617739 7.569422 4.952620 3.281165 5.863903 8.555366 8.390107 7.901175 3.479638 2.771694 4.468675 8.633709 7.891192 8.110119 7.454800 8.064172 6.466165 4.513910 5.332568 5.869048 0.000000 2.141762 6.208402 7.410443 4.178712 3.021540 4.767062 3.736217 4.884264 2.692764 5.005240 3.074748 4.975617 6.082353 4.318074 4.138983 6.309258 2.996076 6.255209 6.423335 5.379769 1.107363 7.319012 8.580455 6.341619 6.922628 5.015711 3.737944 4.666643 7.125141 6.750993 6.354926 3.396188 2.276006 3.926172 7.147449 6.450031 6.451567 6.502829 7.469385 5.862115 5.099804 6.045651 6.117576 1.810452 0.000000 2.135987 6.220216 7.480895 4.734035 3.740748 4.319956 3.130009 4.922034 2.733789 5.876646 4.339833 6.209527 5.321177 3.128420 5.548421 7.043415 4.336010 7.605228 5.525464 4.348656 1.108376 7.352173 8.581191 5.365332 6.318452 3.644436 2.324185 6.234353 7.786477 7.663859 6.865593 4.347883 3.762936 5.383610 8.387370 7.951411 7.798642 5.848125 6.457808 4.776881 4.341590 4.802380 5.209435 1.808634 1.802520 0.000000 8.198082 2.621928 3.199890 4.674055 6.114049 4.979305 6.340686 4.015221 6.772804 4.388562 7.050589 5.615680 4.947469 7.542376 6.794346 3.246431 8.520248 6.030681 5.128217 8.129266 8.856094 2.159883 1.103610 5.939942 4.252234 7.465076 8.397709 7.720256 2.694909 3.906357 2.790322 8.743055 9.127850 9.037382 5.569823 7.092047 6.109176 4.357924 5.505429 6.036817 8.487421 9.062989 7.521682 9.920457 8.615856 8.772478 0.000000 8.627923 3.340022 2.635082 5.409608 6.719735 5.294328 6.657055 4.593027 7.228837 5.353126 7.687732 6.533018 5.015602 7.701854 7.556656 4.508720 9.044428 7.039603 5.529467 7.956475 9.516490 2.150235 1.099411 5.794282 4.047354 7.638403 8.681398 8.466572 3.697309 5.284482 4.289192 9.068235 9.769861 9.553095 6.458965 8.011547 7.346203 5.057033 5.713150 6.565112 8.314172 8.841061 7.155465 10.526772 9.442275 9.467662 1.804730 0.000000 8.135693 2.672798 3.155901 5.139720 6.442409 4.520498 5.957406 4.036341 6.733666 5.339079 7.616116 6.692772 3.963151 6.883319 7.670058 4.538047 8.989636 7.392077 4.061428 7.378672 8.843035 2.155710 1.104416 4.837211 3.121095 6.610230 7.838478 8.685021 4.113458 5.380842 3.916316 9.039433 9.545979 9.658382 7.041762 8.433099 7.535900 3.493148 4.156422 5.108006 7.923426 8.184514 6.670328 9.894335 8.806864 8.601634 1.777329 1.800990 0.000000 0.2783758 0.2664380 0.1535101 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= 276 276 276 276 276 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 18145 NPrTT= 91512 LenC2= 16218 LenP2D= 50543. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 1.03D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 276 276 276 276 276 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1001.53683667126 -1001.60822358197 -0.071386910714 -1001.86266053020 -0.254436948228 -1000.89638275827 0.966277771924 -1001.96169991473 -1.065317156454 -1002.05167255569 -0.089972640958 -1002.05540680560 -0.003734249914 -1002.05560329034 -0.000196484739 -1002.05565313774 -0.000049847397 -1002.05565850443 -0.000005366697 -1002.05583826064 -0.000179756202 -1002.05583851812 -0.000000257482 -1002.05583864795 -0.000000129833 -1002.05583895692 -0.000000308969 -1002.05583900017 -0.000000043250 -1002.05583900198 -0.000000001812 -1002.05583900206 -0.000000000076 -1002.05583900215 -0.000000000095 -1002.05583900213 0.000000000018 -1002.05583900 19 9.982769997771e+02 -6.451006397337e+03 2.392638841121e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737712. IVT= 260604 IEndB= 260604 NGot= 939524096 MDV= 143118837 LenX= 143118837 LenY= 143038872 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.64885186e-02 -1.50968060e-01 -1.11528651e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 8 8 8 6 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 1 1 1 1 1 1 1 1 1 1 1 1 0.008356986 -0.001904054 0.005811281 0.004060631 -0.001893221 -0.011962726 0.018933958 0.005761881 0.065696727 0.000644554 -0.010755888 -0.003610531 0.006913296 0.005493943 0.003461152 0.009049932 0.004431657 0.003978173 0.000511007 -0.011726090 -0.005100459 -0.007990293 0.011448043 -0.002401147 -0.013375716 0.004806012 0.005240152 0.004324897 -0.006649038 -0.001562685 0.009785617 0.003780499 0.000235511 -0.002323282 0.012036062 0.000579669 0.005505825 -0.007335354 0.011756071 0.008461376 -0.000909254 -0.010479344 -0.007260977 -0.005930912 0.000087662 -0.007488511 -0.008885126 -0.011627842 0.009824833 0.011216817 0.009759130 -0.009245484 -0.000691787 -0.001767553 -0.002147167 -0.004982241 -0.007383862 0.002077728 0.005758845 0.007831325 0.004353910 0.007040254 0.008208154 -0.018086391 -0.009472154 -0.051198141 -0.010083151 -0.016982557 -0.004918602 -0.008917391 -0.002937598 -0.001363817 0.000970101 0.001293619 -0.003794686 -0.000970547 0.008674453 0.000670870 0.001507606 -0.006758123 0.005792001 -0.000806133 0.004288136 0.001248595 -0.003342561 -0.005499298 0.002924169 -0.003687334 0.003063694 0.001937412 -0.002552623 0.000706955 0.002429084 -0.002104260 0.002437128 -0.001648329 0.002314199 0.004201385 -0.001831478 -0.007863135 0.001989143 -0.000454329 -0.003930211 -0.003362965 0.002002382 0.001041401 0.004170788 0.000972359 -0.003359401 -0.001233269 -0.002614222 -0.001957528 -0.000744457 -0.000675963 0.003682650 -0.006546227 -0.000232176 0.003464531 0.003810088 -0.003810164 -0.000228159 0.001536869 -0.000142615 0.008111377 -0.000513759 0.000254948 -0.001672048 -0.005075304 0.003041805 0.004598053 0.005330390 -0.006838361 -0.003779274 0.002152351 -0.008438096 0.002624140 0.004372564 -0.007209285 0.001588977 0.002637478 0.001535833 -0.000824015 -0.000268388 0.003106368 0.001288010 -0.001381990 0.002505581 0.065696727 0.009121571 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1002.08127285319 -1002.08144332116 -0.000170467975 -1002.08144006420 0.000003256961 -1002.08148857625 -0.000048512044 -1002.08148890530 -0.000000329058 -1002.08148889746 0.000000007842 -1002.08148938837 -0.000000490906 -1002.08148941753 -0.000000029159 -1002.08148941893 -0.000000001400 -1002.08148941915 -0.000000000223 -1002.08148941923 -0.000000000078 -1002.08148941914 0.000000000089 -1002.08148942 12 9.969978315821e+02 -6.389517485531e+03 2.362693257834e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737712. IVT= 260604 IEndB= 260604 NGot= 939524096 MDV= 143118837 LenX= 143118837 LenY= 143038872 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V -18.805448 -18.770378 -18.763705 -10.034235 -9.956269 -9.949212 -9.942268 -9.918879 -9.914362 -9.912560 -9.911914 -9.909452 -9.909244 -9.908536 -9.905805 -9.897876 -9.894231 -9.890546 -9.888553 -9.883685 -9.882970 -9.878472 -9.877925 -1.009154 -0.946475 -0.938133 -0.791148 -0.761194 -0.718006 -0.711528 -0.701285 -0.688305 -0.665103 -0.654631 -0.639977 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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 O O O C 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 H H H H H H H H H H H H -0.295584 -0.302595 -0.169457 0.113749 0.148951 0.306056 0.303662 -0.068946 -0.132358 0.134577 0.378153 0.397481 -0.569750 -0.534036 -0.750221 -0.819610 -0.832275 -0.861716 -0.707249 -0.705152 -0.525388 0.231304 -0.777413 0.208084 0.253574 0.204602 0.189015 0.245471 0.229236 0.224853 0.257813 0.259400 0.224828 0.226002 0.234860 0.236722 0.224889 0.249446 0.217673 0.221446 0.261252 0.213197 0.226565 0.234819 0.225428 0.212282 0.260280 0.247952 0.248128 0.00000 -9.94921 -9.94227 -9.91888 -9.91436 -9.91256 -9.91191 -9.90945 -9.90924 -9.90854 -9.90581 -9.89788 -9.89423 -9.89055 -9.88855 -9.88368 -9.88297 -9.87847 -9.87792 -1.00915 -0.94647 -0.93813 -0.79115 -0.76119 -0.71801 -0.71153 -0.70129 -0.68830 -0.66510 -0.65463 -0.63998 -0.61964 -0.61791 -0.58603 -0.57694 -0.55576 -0.55023 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5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 1.13233 0.85941 0.93815 0.92750 1.26732 1.09848 1.06224 0.40320 0.28053 0.31511 1.13235 0.85932 0.94166 0.92267 1.21958 1.06283 1.15130 0.40478 0.26107 0.34204 1.13255 0.85911 0.97919 0.85622 1.06334 1.23097 1.07845 0.37402 0.38936 0.23208 1.17432 0.81371 0.74523 0.51109 0.91526 0.89534 0.79575 -0.06937 -0.13992 0.22526 1.17432 0.81372 0.74373 0.51747 0.90330 0.90467 0.80191 -0.10649 -0.14668 0.21734 1.17436 0.81374 0.74950 0.45321 0.90764 0.90821 0.77634 -0.13982 -0.16304 0.21498 1.17436 0.81375 0.74726 0.46737 0.90506 0.90867 0.77862 -0.13556 -0.20720 0.23110 1.17439 0.81364 0.75739 0.41605 0.90542 0.77002 0.86244 0.14551 -0.00324 0.22137 1.17441 0.81364 0.75801 0.41043 0.88824 0.81453 0.83110 0.18258 0.08527 0.22793 1.17436 0.81381 0.74638 0.45762 0.89010 0.90005 0.78905 -0.08322 -0.00898 0.17104 1.17439 0.81382 0.75269 0.41808 0.92223 0.88344 0.76990 -0.05699 -0.16983 0.15831 1.17439 0.81389 0.75361 0.41035 0.89261 0.91211 0.77493 -0.08415 -0.20334 0.18473 1.17423 0.81415 0.71680 0.71772 0.92537 0.87647 0.87886 0.19787 0.15918 0.10740 1.17423 0.81417 0.71744 0.71329 0.85913 0.94321 0.87613 0.14356 0.20234 0.12050 1.17438 0.81390 0.75039 0.56340 0.92424 0.90950 0.78584 0.24175 0.26614 0.27195 1.17417 0.81424 0.71987 0.74702 0.91702 0.90287 0.91541 0.21615 0.19875 0.24107 1.17419 0.81425 0.72306 0.73866 0.93732 0.87408 0.91762 0.21857 0.18391 0.23309 1.17419 0.81427 0.72179 0.73997 0.87685 0.93354 0.92048 0.16637 0.27723 0.23551 1.17426 0.81433 0.72554 0.68728 0.92787 0.91128 0.85902 0.24160 0.21860 0.13745 1.17427 0.81433 0.72634 0.68593 0.91307 0.92824 0.85582 0.21051 0.24449 0.13433 1.17439 0.81427 0.74663 0.68623 0.95982 0.91036 0.75260 0.20576 0.18519 0.09808 1.17470 0.81394 0.81041 0.25174 0.74853 0.84985 0.81751 0.14850 0.09599 0.06107 1.17417 0.81431 0.72660 0.71978 0.92134 0.87530 0.94822 0.20194 0.15994 0.21987 0.51665 0.25760 0.51632 0.24820 0.51615 0.27593 0.51449 0.25595 0.51830 0.25047 0.50979 0.25541 0.51494 0.24601 0.50887 0.23308 0.50692 0.23659 0.51237 0.26115 0.51438 0.26230 0.50931 0.25487 0.51339 0.25139 0.50816 0.26168 0.50987 0.24947 0.51167 0.27315 0.51113 0.27272 0.50954 0.24692 0.51178 0.27514 0.51135 0.27134 0.51398 0.25196 0.51241 0.26157 0.51323 0.26897 0.50389 0.24057 0.50551 0.24557 0.50263 0.24813 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O O C 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 H H H H H H H H H H H H -0.284268 -0.297610 -0.195304 0.133334 0.176697 0.304885 0.316576 -0.062979 -0.186133 0.149796 0.333979 0.370855 -0.568045 -0.564003 -0.701471 -0.846579 -0.814751 -0.860209 -0.697229 -0.687337 -0.533330 0.227751 -0.761471 0.225745 0.235487 0.207920 0.229561 0.231229 0.234804 0.239046 0.258051 0.256493 0.226479 0.223316 0.235824 0.235223 0.230153 0.240660 0.215187 0.216156 0.243538 0.213079 0.217311 0.234061 0.226018 0.217799 0.255540 0.248923 0.249240 0.00000 -8.43073631e-02 -1.34008964e-01 -1.22597790e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2143 -0.3406 -3.1161 3.1420 -124.0629 -121.2182 -146.3182 1.9520 -1.4073 0.9109 6.4702 9.3149 -15.7851 1.9520 -1.4073 0.9109 -37.1496 -21.8708 -7.9922 -19.4360 -1.1339 -10.4236 3.7653 20.3485 -13.8016 -16.0354 -4524.8145 -4209.8211 -767.7249 -4.4371 -35.8373 95.7415 -47.2355 -10.8361 -2.6636 -1445.4388 -909.1042 -927.0797 -37.1553 -60.4166 8.9707 0 -1002.0814894 5.2E-9 2.334E-5 4.8104382,6.9253916,-11.7358299,1.4512342,-1.0462817,0.6772132 C01 [X(C20H26O3)] -0.0843074 -0.134009 -1.2259779 @ 0.000006171 0.000040616 -0.000003382 0.000023271 -0.000031429 -0.000017856 0.000018619 0.000027012 -0.000073015 -0.000035137 -0.000008861 0.000008946 0.000000648 0.000089752 -0.000008734 0.000025000 0.000011971 -0.000001185 -0.000026069 -0.000001011 -0.000003444 -0.000045140 0.000044035 -0.000003273 -0.000021941 -0.000058918 -0.000016265 0.000036629 -0.000040725 -0.000001573 0.000042735 -0.000044123 0.000016598 0.000000511 0.000046667 0.000012738 -0.000002333 0.000009462 0.000040215 -0.000006014 -0.000007897 0.000000712 -0.000027830 -0.000031082 0.000018869 0.000028339 0.000004096 -0.000001426 0.000011395 -0.000003475 0.000049169 0.000007211 0.000031284 -0.000035656 -0.000010845 0.000004812 -0.000030558 -0.000015305 -0.000021132 0.000008136 0.000009106 -0.000020063 0.000059829 -0.000014587 0.000011868 0.000108885 0.000031711 -0.000032835 -0.000055889 0.000006129 0.000006986 -0.000006657 -0.000019553 -0.000014147 -0.000008672 -0.000004383 -0.000020399 -0.000017449 -0.000001278 0.000005535 0.000028872 0.000007099 0.000005235 -0.000000449 -0.000004522 0.000011877 -0.000016599 -0.000004275 -0.000013985 -0.000009054 0.000008774 -0.000010069 -0.000005405 -0.000007626 0.000003657 -0.000013235 0.000003105 0.000008097 -0.000012750 0.000010833 0.000004814 0.000001603 0.000009672 -0.000000431 0.000012171 0.000012876 -0.000004351 -0.000022490 -0.000014243 0.000005740 0.000020756 0.000006003 0.000002308 0.000011514 -0.000001165 -0.000003769 -0.000006656 0.000000803 0.000000601 0.000005128 0.000000365 -0.000008645 0.000000885 -0.000004964 -0.000005933 0.000000445 -0.000003055 -0.000004149 0.000011518 0.000003775 0.000006236 -0.000007707 0.000013337 0.000000324 0.000002024 0.000001898 0.000004347 -0.000006251 -0.000010862 -0.000013424 -0.000014839 -0.000013602 0.000013095 -0.000002904 -0.000031286 0.000000427 -0.000015639 288.2121999999998 AuxInfo=1/0/N:20,19,18,17,16,23,21,14,13,15,12,11,10,22,7,6,5,4,9,8,3,1,2/CRV:10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1/rA:49OOO1C3C3C3C3C3C3C3C3C3CCC3CCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s6;s2s4s6;s1s5s7;s4;s5;s10;s6;s7;s11s12;s10;s11;s12;s13;s14;s1;s2s3;s22;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000183635 EM64L-G09RevD.01 15-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C20H26O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 288.2121999999998 0 1 AuxInfo=1/0/N:20,19,18,17,16,23,21,14,13,15,12,11,10,22,7,6,5,4,9,8,3,1,2/CRV:10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1/rA:49OOO1C3C3C3C3C3C3C3C3C3CCC3CCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s6;s2s4s6;s1s5s7;s4;s5;s10;s6;s7;s11s12;s10;s11;s12;s13;s14;s1;s2s3;s22;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26031.inp" -scrdir="/scratch/" chk=000183635-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 000183635 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 16 16 16 12 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 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000212 0.000065 0.102556 0.024715 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.657723e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2027.7449181336 282 656 282 85 85 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 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.2121999999998 AuxInfo=1/0/N:20,19,18,17,16,23,21,14,13,15,12,11,10,22,7,6,5,4,9,8,3,1,2/CRV:10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1/rA:49OOO1C3C3C3C3C3C3C3C3C3CCC3CCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s6;s2s4s6;s1s5s7;s4;s5;s10;s6;s7;s11s12;s10;s11;s12;s13;s14;s1;s2s3;s22;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.644126 0.000000 6.294890 2.347891 0.000000 3.797081 2.495899 3.521465 0.000000 2.481034 3.798668 4.543672 1.463133 0.000000 3.729673 2.405794 3.424741 2.520008 2.888278 0.000000 2.411916 3.730045 4.542718 2.912683 2.508869 1.437485 0.000000 4.202605 1.445069 2.815364 1.441736 2.462243 1.400629 2.438967 0.000000 1.427231 4.219649 4.973598 2.490276 1.444058 2.441497 1.403297 2.776586 0.000000 4.992767 2.971939 3.897331 1.453188 2.525730 3.856998 4.363620 2.556978 3.820642 0.000000 2.942433 4.995322 5.511098 2.511240 1.448870 4.328028 3.832712 3.786870 2.541742 2.904279 0.000000 5.189930 4.370448 4.995846 2.463526 2.867076 4.981958 5.188706 3.809584 4.307000 1.409765 2.489093 0.000000 4.992732 2.788537 3.646735 3.899015 4.411353 1.524063 2.580940 2.536465 3.850628 5.089694 5.847834 6.333008 0.000000 2.809285 4.987469 5.647873 4.435462 3.889039 2.583871 1.523093 3.849447 2.533782 5.885942 5.063280 6.669598 3.024563 0.000000 4.328888 5.168502 5.647443 2.818604 2.438676 5.134458 4.946050 4.250286 3.784368 2.454341 1.397582 1.426377 6.612828 6.298207 0.000000 6.364571 2.759711 3.851648 2.619326 3.942784 4.497607 5.351975 3.103639 5.095164 1.524194 4.425631 2.516183 5.401426 6.846790 3.835704 0.000000 2.770990 6.377708 6.712066 3.940634 2.632536 5.329361 4.487937 5.073743 3.106122 4.421254 1.523431 3.845500 6.817397 5.386622 2.495627 5.941176 0.000000 6.657929 5.391214 5.911648 3.884135 4.385986 6.384291 6.691571 5.117960 5.825378 2.567220 3.843478 1.521894 7.651970 8.182258 2.526720 2.938696 5.008275 0.000000 5.764979 3.275775 4.763309 4.626284 5.229673 2.555779 3.478259 3.311636 4.689226 5.677651 6.668388 6.973019 1.552398 3.772831 7.367081 5.771149 7.695681 8.211772 0.000000 3.461470 5.704043 5.738616 5.214658 4.622270 3.411229 2.547241 4.634390 3.360743 6.641495 5.652408 7.357931 3.648512 1.553520 6.900581 7.634790 5.786106 8.860668 4.730809 0.000000 1.475076 6.322177 7.372570 4.472414 3.244850 4.519148 3.271087 4.937957 2.419330 5.529463 3.538790 5.647862 5.722705 3.516760 4.792836 6.843443 3.303285 7.027151 6.149231 4.497628 0.000000 6.488029 1.416300 1.244869 3.363277 4.621417 3.248187 4.569300 2.464416 5.082326 3.638508 5.697282 4.925641 3.348802 5.733572 5.768071 3.258372 7.035599 5.790380 4.108428 6.119947 7.369585 0.000000 7.904105 2.389937 2.470895 4.640918 5.996509 4.501280 5.899508 3.753542 6.484341 4.649565 7.041210 5.930819 4.276114 6.988250 6.962087 3.799163 8.439639 6.539556 4.645664 7.425100 8.685487 1.513030 0.000000 4.996686 3.828012 4.283697 4.657901 4.903690 2.165278 2.703307 3.409943 4.077376 5.948900 6.302939 7.105327 1.103218 2.593879 7.216950 6.396573 7.075730 8.485363 2.183428 2.908155 5.798119 4.223308 5.175708 0.000000 5.777741 2.508483 2.896586 4.129997 4.872016 2.164969 3.408250 2.721044 4.548190 5.135401 6.256458 6.432200 1.104118 3.972081 6.864923 5.235191 7.317600 7.644191 2.179270 4.325404 6.625201 2.619572 3.429473 1.761662 0.000000 3.798442 5.017760 5.875510 4.946445 4.649368 2.749340 2.173407 4.108665 3.394794 6.368494 5.926320 7.298604 2.669291 1.105046 7.084953 7.140303 6.377286 8.780835 3.079133 2.190291 4.271679 5.798677 6.887997 2.139865 3.697615 0.000000 2.411547 5.797682 6.594174 4.903314 4.102153 3.437527 2.159502 4.563910 2.668335 6.315311 5.085454 6.939219 4.027243 1.102743 6.399092 7.389763 5.171532 8.450891 4.565673 2.163799 2.792097 6.655758 7.924615 3.652134 5.019385 1.775297 0.000000 4.994228 6.233656 6.581286 3.913814 3.432806 6.201197 5.922934 5.342310 4.680416 3.432786 2.147569 2.170249 7.687529 7.204897 1.097139 4.685795 2.646282 2.682435 8.456176 7.736406 5.373088 6.765758 7.928704 8.256032 7.934030 8.045039 7.219469 0.000000 6.907613 2.793727 3.240503 3.133863 4.483806 4.761191 5.740200 3.395424 5.594626 2.194079 4.982146 3.103113 5.509834 7.206419 4.388503 1.108505 6.461579 3.386080 6.034354 7.811310 7.564592 2.770326 3.193385 6.473357 5.129772 7.497141 7.863903 5.191830 0.000000 7.071027 3.817241 4.877380 3.483443 4.650196 5.522439 6.288071 4.141112 5.896047 2.167964 4.873631 2.616272 6.453777 7.790507 4.025526 1.101828 6.343926 2.471142 6.718475 8.629859 7.418079 4.290504 4.637467 7.459755 6.312967 8.100161 8.252161 4.691978 1.774526 0.000000 6.464495 2.269362 3.939305 2.819638 4.210447 4.179128 5.172547 2.882197 5.143527 2.187703 4.949629 3.372918 4.887634 6.594336 4.579220 1.099714 6.468166 3.910813 5.005738 7.509067 6.840337 3.050382 3.396241 5.949057 4.757330 6.725606 7.165100 5.505529 1.781024 1.782828 0.000000 2.443375 6.507506 6.587341 4.236587 2.875810 5.187523 4.223533 5.155278 2.964126 4.946312 2.187275 4.564460 6.592336 4.924602 3.310270 6.460217 1.101336 5.805240 7.611366 5.066284 3.338972 7.053821 8.523672 6.693380 7.089310 5.986475 4.733288 3.543360 6.861613 6.997852 6.951371 0.000000 2.649183 6.889148 7.496677 4.470440 3.107750 5.678896 4.691841 5.544206 3.313935 5.009978 2.203380 4.471818 7.145804 5.431236 3.168248 6.503614 1.105151 5.605946 7.863678 5.995283 2.683628 7.704673 9.081211 7.376064 7.776620 6.380748 5.008044 3.275003 7.151851 6.857640 6.916121 1.767475 0.000000 3.860189 7.088783 7.263892 4.635343 3.497441 6.274079 5.528400 5.876611 4.161170 4.830835 2.155729 3.967518 7.768765 6.459017 2.548123 6.304448 1.104594 4.859530 8.679065 6.768160 4.328643 7.645389 9.015313 8.058745 8.186573 7.458845 6.260708 2.234980 6.772949 6.572021 6.969142 1.794216 1.780210 0.000000 7.325882 5.343342 5.561516 4.240423 4.952371 6.630984 7.110403 5.302400 6.379845 2.865071 4.561467 2.192513 7.780140 8.619367 3.312449 2.838965 5.763258 1.105465 8.399716 9.194148 7.839781 5.487381 6.099282 8.634850 7.613951 9.183248 9.006823 3.506202 2.929973 2.365258 3.898667 6.440047 6.473956 5.603750 0.000000 6.910441 6.370036 6.736691 4.630614 4.845009 7.144420 7.283216 5.958150 6.268143 3.465652 3.987929 2.170695 8.485933 8.725800 2.590411 4.024434 4.871837 1.103214 9.113920 9.335974 7.252726 6.741150 7.559893 9.252434 8.520228 9.414946 8.905847 2.273534 4.418172 3.564172 4.996514 5.717651 5.464344 4.488820 1.783394 0.000000 7.137540 5.625655 6.493212 4.312009 4.902328 6.751794 7.109583 5.466589 6.294882 2.963390 4.466388 2.190942 7.967250 8.597442 3.230602 3.012443 5.655205 1.107743 8.326664 9.427692 7.314577 6.171411 6.759702 8.868554 8.000952 9.107520 8.827490 3.402680 3.656009 2.236160 3.800047 6.533431 6.088860 5.570332 1.779160 1.780806 0.000000 6.111270 2.743369 4.612736 4.340777 5.178650 2.818856 3.918272 3.093903 4.921896 5.167569 6.567130 6.506201 2.196607 4.532358 7.079465 5.039895 7.742951 7.622286 1.103919 5.577673 6.415632 3.722558 4.068106 3.100884 2.534673 3.977959 5.263849 8.169678 5.351444 5.917811 4.161650 7.802752 7.928827 8.667836 7.782393 8.584214 7.633189 0.000000 6.730479 4.045399 5.281756 5.655539 6.287956 3.513753 4.419587 4.286083 5.702712 6.665753 7.732828 7.993605 2.203483 4.482918 8.426890 6.636454 8.740503 9.195609 1.105688 5.251110 7.133919 4.637013 4.933212 2.516600 2.519526 3.642531 5.302652 9.518984 6.797050 7.583908 5.830934 8.599024 8.920636 9.726147 9.315018 10.122777 9.305677 1.792795 0.000000 5.367075 4.000920 5.611199 4.850443 5.207225 2.822607 3.316499 3.722417 4.483651 5.983782 6.610030 7.177585 2.205602 3.376243 7.423090 6.248571 7.510510 8.472444 1.105473 4.562817 5.537808 5.004513 5.642457 2.557498 3.105301 2.573812 3.961152 8.484142 6.666020 7.137779 5.493970 7.441635 7.527115 8.544807 8.794474 9.317163 8.543012 1.786258 1.789224 0.000000 3.009398 6.051200 5.902130 5.157276 4.344689 3.842915 2.810469 4.858890 3.162693 6.525328 5.145301 7.052183 4.400351 2.191408 6.425420 7.665841 5.065142 8.539704 5.579082 1.103787 4.222801 6.422114 7.825775 3.809728 5.000403 3.101455 2.491968 7.158523 7.838761 8.614861 7.692290 4.225014 5.330565 5.982419 8.900612 8.899555 9.188898 6.320268 6.197188 5.424392 0.000000 4.209956 6.671578 6.722797 6.280570 5.653813 4.365520 3.507315 5.656172 4.325406 7.717804 6.644577 8.430699 4.373982 2.204377 7.931381 8.694225 6.651808 9.939818 5.279157 1.105667 5.064808 7.084507 8.323232 3.474441 5.073026 2.515289 2.516315 8.738958 8.880540 9.689687 8.516958 5.887961 6.759813 7.633929 10.293039 10.400675 10.487898 6.228439 5.646204 5.005475 1.791683 0.000000 4.201639 5.270966 5.004753 5.162540 4.834810 3.214234 2.808259 4.398290 3.779013 6.538599 5.945803 7.367095 3.183617 2.211582 7.071849 7.388135 6.263433 8.825722 4.458659 1.105247 5.341673 5.468953 6.722432 2.376558 3.628110 2.583054 3.097101 7.952917 7.420205 8.435645 7.257675 5.557408 6.626376 7.192928 9.029229 9.367240 9.427437 5.305788 4.868444 4.545969 1.785456 1.791365 0.000000 2.069144 7.379760 8.296929 5.467558 4.147092 5.502306 4.172318 5.974892 3.327983 6.483145 4.194929 6.459446 6.659169 4.164011 5.447336 7.849467 3.559995 7.789212 7.121488 4.922161 1.101323 8.376799 9.726098 6.617738 7.569421 4.952619 3.281165 5.863903 8.555366 8.390107 7.901175 3.479638 2.771694 4.468676 8.633709 7.891191 8.110119 7.454799 8.064171 6.466164 4.513909 5.332568 5.869048 0.000000 2.141762 6.208402 7.410443 4.178711 3.021540 4.767062 3.736217 4.884264 2.692764 5.005241 3.074749 4.975617 6.082353 4.318074 4.138983 6.309258 2.996076 6.255209 6.423334 5.379769 1.107363 7.319011 8.580456 6.341619 6.922628 5.015711 3.737945 4.666644 7.125141 6.750993 6.354926 3.396189 2.276006 3.926173 7.147449 6.450031 6.451568 6.502828 7.469384 5.862115 5.099804 6.045652 6.117576 1.810452 0.000000 2.135987 6.220216 7.480895 4.734035 3.740748 4.319957 3.130009 4.922034 2.733789 5.876646 4.339832 6.209527 5.321177 3.128420 5.548420 7.043416 4.336009 7.605228 5.525463 4.348656 1.108376 7.352172 8.581192 5.365333 6.318452 3.644436 2.324185 6.234353 7.786477 7.663859 6.865594 4.347882 3.762935 5.383610 8.387369 7.951411 7.798643 5.848125 6.457809 4.776882 4.341590 4.802380 5.209435 1.808632 1.802520 0.000000 8.198081 2.621927 3.199890 4.674055 6.114048 4.979304 6.340685 4.015221 6.772804 4.388562 7.050589 5.615680 4.947469 7.542376 6.794346 3.246430 8.520248 6.030681 5.128217 8.129266 8.856094 2.159883 1.103610 5.939942 4.252234 7.465075 8.397709 7.720256 2.694909 3.906357 2.790321 8.743055 9.127850 9.037382 5.569823 7.092047 6.109176 4.357924 5.505429 6.036817 8.487421 9.062989 7.521682 9.920456 8.615856 8.772478 0.000000 8.627922 3.340022 2.635082 5.409608 6.719734 5.294328 6.657054 4.593027 7.228837 5.353125 7.687731 6.533017 5.015602 7.701854 7.556656 4.508720 9.044428 7.039603 5.529467 7.956475 9.516489 2.150235 1.099411 5.794282 4.047354 7.638403 8.681398 8.466572 3.697309 5.284482 4.289192 9.068235 9.769861 9.553095 6.458965 8.011547 7.346203 5.057033 5.713150 6.565111 8.314172 8.841061 7.155465 10.526771 9.442275 9.467662 1.804730 0.000000 8.135692 2.672799 3.155901 5.139720 6.442409 4.520499 5.957406 4.036341 6.733666 5.339078 7.616115 6.692772 3.963152 6.883319 7.670058 4.538047 8.989636 7.392076 4.061429 7.378672 8.843036 2.155710 1.104415 4.837211 3.121095 6.610230 7.838478 8.685022 4.113459 5.380842 3.916316 9.039434 9.545979 9.658383 7.041761 8.433099 7.535900 3.493149 4.156422 5.108007 7.923426 8.184514 6.670328 9.894335 8.806864 8.601635 1.777329 1.800989 0.000000 C20H26O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.2121999999998 AuxInfo=1/0/N:20,19,18,17,16,23,21,14,13,15,12,11,10,22,7,6,5,4,9,8,3,1,2/CRV:10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1/rA:49OOO1C3C3C3C3C3C3C3C3C3CCC3CCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s6;s2s4s6;s1s5s7;s4;s5;s10;s6;s7;s11s12;s10;s11;s12;s13;s14;s1;s2s3;s22;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2783758 0.2664380 0.1535101 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= 18145 NPrTT= 91512 LenC2= 16218 LenP2D= 50543. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 1.03D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 276 276 276 276 276 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1001.58090316303 -1001.59287099059 -0.011967827554 -1001.84724383084 -0.254372840252 -1001.08389451350 0.763349317334 -1002.01877239484 -0.934877881340 -1002.07445663683 -0.055684241981 -1002.08138434639 -0.006927709564 -1002.08157202376 -0.000187677373 -1002.08161151119 -0.000039487428 -1002.08162102520 -0.000009514011 -1002.08149389403 0.000127131167 -1002.08149416038 -0.000000266348 -1002.08149437086 -0.000000210481 -1002.08149468275 -0.000000311885 -1002.08149472058 -0.000000037835 -1002.08149472349 -0.000000002904 -1002.08149472391 -0.000000000420 -1002.08149472396 -0.000000000058 -1002.08149472397 -0.000000000006 -1002.08149472 19 9.969978513427e+02 -6.389517565260e+03 2.362693301060e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=807738184. IVT= 261076 IEndB= 261076 NGot= 939524096 MDV= 143118365 LenX= 143118365 LenY= 143038400 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= 39903 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 939523320 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=807491380. 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.67D-14 1.00D-09 XBig12= 6.41D+02 1.55D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.67D-14 1.00D-09 XBig12= 2.27D+02 4.37D+00. 147 vectors produced by pass 2 Test12= 1.67D-14 1.00D-09 XBig12= 6.97D-01 6.17D-02. 147 vectors produced by pass 3 Test12= 1.67D-14 1.00D-09 XBig12= 1.43D-04 7.49D-04. 81 vectors produced by pass 4 Test12= 1.67D-14 1.00D-09 XBig12= 1.14D-08 9.33D-06. 7 vectors produced by pass 5 Test12= 1.67D-14 1.00D-09 XBig12= 1.24D-12 8.55D-08. 3 vectors produced by pass 6 Test12= 1.67D-14 1.00D-09 XBig12= 1.83D-15 2.69D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 679 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 240.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 275.459 -8.281 294.713 7.800 4.974 150.892 490.928 -19.146 544.804 27.906 16.620 278.194 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6513.800S 2017-10-15T06:57:19.000+02:00 -18.80545 -18.77037 -18.76371 -10.03424 -9.95626 -9.94922 -9.94227 -9.91887 -9.91436 -9.91256 -9.91191 -9.90943 -9.90925 -9.90855 -9.90580 -9.89789 -9.89423 -9.89055 -9.88855 -9.88370 -9.88296 -9.87847 -9.87792 -1.00916 -0.94647 -0.93814 -0.79115 -0.76119 -0.71800 -0.71153 -0.70129 -0.68831 -0.66510 -0.65463 -0.63997 -0.61964 -0.61791 -0.58603 -0.57694 -0.55576 -0.55024 -0.52654 -0.50666 -0.48134 -0.45933 -0.44536 -0.44044 -0.43629 -0.41849 -0.41538 -0.40914 -0.40077 -0.39812 -0.39235 -0.38246 -0.37819 -0.37174 -0.36992 -0.36491 -0.36115 -0.35459 -0.35340 -0.35140 -0.34790 -0.34481 -0.33624 -0.33574 -0.33198 -0.32592 -0.31891 -0.31216 -0.30734 -0.30371 -0.29791 -0.29307 -0.29186 -0.28511 -0.28165 -0.25700 -0.25515 -0.23131 -0.22386 -0.21430 -0.20566 -0.17228 -0.06237 -0.04973 -0.03641 0.00185 0.04228 0.05324 0.05867 0.08123 0.08427 0.09396 0.09702 0.10022 0.10718 0.11300 0.11767 0.12288 0.12629 0.13231 0.13757 0.13878 0.14190 0.14401 0.14910 0.15267 0.15389 0.15845 0.16040 0.16136 0.16630 0.16912 0.17144 0.17383 0.17591 0.18478 0.18762 0.18988 0.19634 0.20266 0.20670 0.21238 0.21533 0.21577 0.22177 0.22326 0.23113 0.23413 0.24524 0.24617 0.25136 0.25860 0.26312 0.26505 0.26920 0.27959 0.28353 0.28583 0.29044 0.29628 0.29835 0.30391 0.31192 0.31692 0.31940 0.32704 0.33105 0.33511 0.34949 0.35430 0.35903 0.36008 0.36536 0.36688 0.37435 0.38482 0.38864 0.39861 0.40455 0.41080 0.42021 0.42202 0.43295 0.43365 0.43756 0.44339 0.44768 0.45152 0.45817 0.46227 0.47421 0.47616 0.48715 0.50501 0.51282 0.51707 0.52219 0.53526 0.54819 0.55514 0.56522 0.57091 0.57743 0.58424 0.59844 0.61919 0.62534 0.63365 0.65170 0.66246 0.68556 0.70411 0.71148 0.74587 0.75556 0.76361 0.78779 0.81046 0.84092 0.84862 0.85388 0.86253 0.87998 0.89344 0.89978 0.91203 0.91683 0.93275 0.94139 0.94916 0.97694 0.98528 0.99221 1.01269 1.01760 1.02606 1.03095 1.03334 1.06173 1.06700 1.07086 1.08074 1.08641 1.09290 1.09762 1.11015 1.11309 1.11825 1.12307 1.13218 1.14697 1.14836 1.15886 1.17064 1.18148 1.18832 1.19974 1.21537 1.22281 1.23137 1.24670 1.25955 1.27534 1.28018 1.28124 1.29936 1.30940 1.32753 1.34727 1.38803 1.41461 1.41754 1.46636 1.70022 1.76522 1.81070 22.30791 22.38905 22.52718 22.53162 22.59183 22.59752 22.59873 22.61377 22.62989 22.64276 22.65622 22.65878 22.66844 22.67872 22.68180 22.73629 22.74988 22.76758 22.83597 22.85609 41.53917 41.55980 41.58443 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O O C 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 H H H H H H H H H H H H -0.284255 -0.297715 -0.195247 0.132591 0.176856 0.304682 0.316372 -0.062258 -0.186045 0.150154 0.333899 0.371002 -0.568103 -0.563879 -0.701613 -0.846668 -0.814810 -0.860245 -0.697194 -0.687407 -0.533368 0.227770 -0.761474 0.225781 0.235523 0.207934 0.229522 0.231212 0.234709 0.239035 0.258028 0.256546 0.226500 0.223320 0.235847 0.235231 0.230169 0.240664 0.215192 0.216170 0.243563 0.213081 0.217331 0.234089 0.226036 0.217779 0.255534 0.248911 0.249249 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 C C C C C C C C C C C C C C C C C C C C -0.284255 -0.297715 -0.195247 0.132591 0.176856 0.304682 0.316372 -0.062258 -0.186045 0.150154 0.333899 0.371002 -0.106799 -0.126423 -0.470401 -0.114896 -0.108443 -0.158997 -0.025168 -0.013432 0.144535 0.227770 -0.007780 0.00000 -1.70735813e-01 -3.40612213e-02 -1.22436655e+00 2.75458695e+02 -8.28112675e+00 2.94713386e+02 7.79963191e+00 4.97375432e+00 1.50892394e+02 -7.0035 -2.1086 -0.0005 -0.0004 0.0004 3.4789 28.4257 38.6569 44.4499 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.0878 38.6085 44.4284 57.7129 60.7235 71.1473 80.0222 86.0171 91.7046 98.9092 120.4157 140.7701 162.5395 178.6876 186.3937 194.8135 205.8513 218.6452 222.4541 237.5317 242.9040 251.0395 278.6015 296.6082 314.9401 332.8379 347.0911 359.2377 366.7351 385.3774 396.4822 410.7392 423.2723 451.4470 473.8283 502.1049 523.1437 552.3610 564.1689 581.4880 607.8979 622.1370 643.8130 669.8228 716.0716 732.5460 758.5230 772.0337 788.1536 806.7729 822.6781 844.3704 884.4565 885.2057 924.4349 941.6389 976.5487 988.0175 999.2119 1017.4521 1024.8545 1027.9242 1037.2388 1037.8479 1046.2973 1052.0106 1058.0200 1060.2688 1083.7534 1099.1838 1105.7110 1107.3755 1141.7307 1151.1134 1164.0424 1186.4092 1243.8635 1255.3000 1255.7709 1287.3638 1310.5012 1312.6632 1331.1607 1350.7009 1364.3916 1379.0211 1381.6796 1383.9390 1395.3130 1403.2954 1404.1598 1407.9769 1427.6956 1434.5292 1451.2890 1452.6336 1454.1697 1460.1777 1463.9728 1465.5579 1468.6029 1471.5664 1472.3310 1477.3885 1482.1106 1484.4621 1487.7708 1488.0254 1494.7878 1497.7465 1511.2066 1570.7891 1596.9080 1606.1074 1670.5456 2952.5389 2969.9806 2972.1407 2980.0361 2980.1699 2987.5443 3005.2004 3012.6723 3018.6533 3037.8488 3047.1103 3060.6753 3063.0168 3063.4107 3068.6790 3075.3245 3078.1714 3081.5100 3092.1991 3092.3320 3094.5046 3100.5621 3108.9975 3115.2692 3115.7037 3141.2299 4.5007 4.7617 3.4132 2.8398 3.2357 3.0853 1.7598 1.5913 2.5742 2.9058 2.0509 4.1050 2.1873 1.3162 1.1973 2.2947 1.4384 1.1133 1.1053 1.4017 1.6951 3.0947 3.6332 3.7876 2.7235 5.4185 3.6027 3.9279 4.0563 2.5266 3.0737 4.1661 3.4625 5.3487 4.6876 4.5613 3.7013 3.2085 4.0181 4.1320 3.8784 4.0439 4.4175 2.9016 6.5518 4.5751 1.9603 3.7336 1.7718 1.9653 4.4064 4.2309 2.9361 1.3202 3.5446 3.4082 2.4363 1.9621 1.7394 1.7840 1.6622 2.3070 1.6164 1.6623 1.5444 1.6591 1.8857 1.9272 1.9355 1.9535 2.5572 1.2996 2.1365 2.1020 3.5183 4.0786 1.3296 1.3454 1.5059 3.8116 1.4237 1.5031 4.2501 6.6593 4.9509 1.2773 1.2464 1.2127 1.2741 2.4269 1.2186 1.6150 1.4186 2.3091 1.0548 1.0559 1.0556 1.0688 1.1857 1.0851 1.0967 1.0487 1.0433 1.1105 1.2916 1.0511 1.1125 1.0816 1.0706 1.7639 1.2481 6.3476 9.0421 6.3588 9.9331 1.0316 1.0391 1.0476 1.0350 1.0351 1.0377 1.0369 1.0619 1.0617 1.1028 1.0955 1.0985 1.0980 1.0981 1.0858 1.1001 1.0991 1.0980 1.0997 1.0985 1.1011 1.0977 1.1010 1.0948 1.0947 1.1010 0.0021 0.0042 0.0040 0.0056 0.0070 0.0092 0.0066 0.0069 0.0128 0.0167 0.0175 0.0479 0.0340 0.0248 0.0245 0.0513 0.0359 0.0314 0.0322 0.0466 0.0589 0.1149 0.1662 0.1963 0.1592 0.3537 0.2557 0.2987 0.3214 0.2211 0.2847 0.4141 0.3655 0.6423 0.6201 0.6775 0.5968 0.5768 0.7535 0.8232 0.8444 0.9222 1.0788 0.7670 1.9794 1.4465 0.6645 1.3111 0.6485 0.7537 1.7571 1.7772 1.3532 0.6095 1.7847 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