Gaussian 09 GINC-KIMIK2034 CBGUSER 000270045 EM64L-G09RevD.01 17-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 336.21039999999977 0 1 AuxInfo=1/0/N:21,25,8,20,16,17,12,26,23,15,10,7,13,24,22,18,19,11,9,14,4,1,6,5,2,3/CRV:1.3,2.3,4.3,5.3,6.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1/rA:40OOOO1OOCCC3C3C3CC3C3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s1s7;s10s11;s1s4s9;s11;s10;s13;s2s16;s3s17s18;s15;s15;s5s20;s2s3;s6s22;s21s24;s5s6;s7;s8;s8;s12;s12;s16;s17;s20;s21;s23;s23;s25;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16551.inp" -scrdir="/scratch/" chk=000270045.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 000270045 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 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 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 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 R45 1 1 2 2 3 3 4 5 5 6 6 7 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 15 15 16 16 17 17 18 20 20 21 21 22 23 23 24 25 26 26 12 14 18 23 19 23 14 22 26 24 26 8 9 12 27 10 28 29 11 14 13 16 13 15 30 31 17 20 21 18 32 19 33 19 22 34 25 35 24 36 37 25 38 39 40 1.4616 1.4041 1.3833 1.4699 1.3906 1.464 1.1996 1.3887 1.465 1.3866 1.4676 1.5324 1.5132 1.5433 1.1198 1.5081 1.1132 1.1079 1.3465 1.4817 1.4098 1.4174 1.4808 1.4802 1.1012 1.1006 1.4214 1.4211 1.397 1.3757 1.0865 1.373 1.09 1.4285 1.3748 1.0876 1.4134 1.091 1.4289 1.098 1.0981 1.3768 1.0861 1.0975 1.0984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 18 19 22 24 8 8 8 9 9 12 7 7 7 10 10 28 7 7 11 8 8 13 9 9 13 1 1 1 7 7 30 10 10 11 1 1 4 11 11 20 10 10 18 13 13 19 2 2 16 3 3 17 15 15 22 15 15 25 5 5 20 2 2 2 3 3 36 6 6 22 21 21 24 5 5 5 6 6 39 1 2 3 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 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 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 14 23 23 26 26 9 12 27 12 27 27 10 28 29 28 29 29 11 14 14 13 16 16 13 15 15 7 30 31 30 31 31 11 17 17 4 9 9 20 21 21 18 32 32 19 33 33 16 19 19 17 18 18 22 34 34 25 35 35 20 24 24 3 36 37 36 37 37 22 25 25 24 38 38 6 39 40 39 40 40 111.1379 106.0962 105.9937 106.0461 106.0447 110.4216 114.9477 109.0665 103.3473 109.0269 109.8106 110.1786 110.8346 110.0525 108.5806 111.3822 105.7259 122.1565 107.9288 129.715 120.166 118.2894 121.5378 118.412 123.1319 118.429 106.3599 105.8722 104.8049 114.2532 114.1022 110.5469 119.1083 121.2487 119.6429 117.8334 108.3468 133.8187 118.6503 119.5401 121.8091 116.4707 121.7246 121.804 116.5413 121.4644 121.994 127.948 109.984 122.0672 127.9994 109.8836 122.1169 115.8605 121.7151 122.4081 121.9185 119.7081 118.3723 127.8713 109.8741 122.2542 108.0421 107.7127 107.7165 108.0315 108.0359 117.0067 109.9231 128.0183 122.0585 116.0972 121.5883 122.3141 108.067 107.8738 107.9737 107.7769 107.8399 117.0173 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 14 14 14 12 12 23 23 18 18 18 23 23 19 19 19 26 26 22 22 22 26 26 24 24 24 9 9 9 12 12 12 27 27 27 8 8 12 12 27 27 8 8 8 9 9 9 27 27 27 7 7 28 28 29 29 7 7 14 14 7 7 11 11 8 8 16 16 8 8 13 13 9 9 15 15 9 9 13 13 10 10 11 11 11 11 21 21 11 11 20 20 10 10 32 32 13 13 33 33 2 2 16 16 15 15 34 34 15 15 35 35 5 5 20 20 6 6 22 22 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 12 12 12 14 14 18 18 23 23 23 19 19 23 23 23 22 22 26 26 26 24 24 26 26 26 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 11 11 11 11 14 14 14 14 13 13 13 13 16 16 16 16 13 13 13 13 15 15 15 15 17 17 17 17 20 20 20 20 21 21 21 21 18 18 18 18 19 19 19 19 19 19 19 19 22 22 22 22 25 25 25 25 24 24 24 24 25 25 25 25 7 30 31 4 9 16 19 3 36 37 17 18 2 36 37 20 24 6 39 40 22 25 5 39 40 10 28 29 10 28 29 10 28 29 11 14 11 14 11 14 1 30 31 1 30 31 1 30 31 13 16 13 16 13 16 13 15 13 15 1 4 1 4 11 17 11 17 18 32 18 32 10 17 10 17 20 21 20 21 19 33 19 33 22 34 22 34 25 35 25 35 2 19 2 19 3 18 3 18 3 17 3 17 5 24 5 24 24 38 24 38 6 25 6 25 21 38 21 38 10.3725 -111.5343 131.5573 -179.5859 0.0884 -179.4973 0.1814 -0.148 -116.6215 116.3325 -179.86 0.0524 0.0581 116.3243 -116.2146 -178.7026 1.5264 -2.1468 -118.4186 114.2515 -1.0395 179.123 1.962 118.2969 -114.5232 48.9328 -71.2713 172.1377 165.349 45.1449 -71.446 -70.8527 168.9432 52.3522 -35.5603 139.7673 -158.9898 16.3378 84.2491 -100.4233 -136.4603 -20.0444 108.5109 -16.0698 100.346 -131.0986 100.1368 -143.4474 -14.892 -33.3275 147.6017 88.2269 -90.8439 -155.7525 25.1767 1.0523 179.1246 -173.1651 4.9072 -10.8157 168.7851 164.0408 -16.3584 -0.79 179.3135 178.25 -1.6465 -179.8275 -0.1196 1.1151 -179.177 18.6584 -161.4434 -159.506 20.3922 62.0449 -117.7147 -119.8831 60.3573 1.0141 -178.7887 -178.8818 1.3154 179.9877 -1.4493 -0.2584 178.3046 179.5869 -0.0275 -0.1649 -179.7792 179.5909 -0.0528 -0.1167 -179.7604 179.9474 0.0447 -0.2509 179.8464 -0.1523 179.7662 179.5487 -0.5328 -179.2853 0.4601 2.1626 -178.092 0.3782 -179.3908 179.9975 0.2286 -0.3153 179.5337 179.8985 -0.2526 179.6411 -0.5918 -0.1786 179.5885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 240 240 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17020 NPrTT= 88998 LenC2= 14343 LenP2D= 45449. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 2.80D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00161 0.00384 0.00693 0.00994 0.01101 0.01223 0.01442 0.01572 0.01643 0.01688 0.01798 0.01829 0.01842 0.01949 0.01984 0.02002 0.02026 0.02038 0.02043 0.02115 0.02152 0.02155 0.02188 0.02223 0.02239 0.02700 0.03408 0.03769 0.04097 0.04662 0.04757 0.05634 0.05860 0.06743 0.07345 0.07502 0.08921 0.09415 0.09879 0.10327 0.10775 0.11330 0.11492 0.11539 0.11742 0.11804 0.15407 0.15939 0.15975 0.16003 0.16028 0.16075 0.18805 0.22300 0.22447 0.23005 0.23508 0.23826 0.23940 0.24298 0.24348 0.24832 0.24863 0.24933 0.24983 0.25054 0.25595 0.26184 0.27434 0.28064 0.28799 0.31142 0.31417 0.31580 0.31802 0.32300 0.32842 0.33544 0.33620 0.33750 0.33764 0.33877 0.33902 0.33908 0.33958 0.34699 0.34788 0.35090 0.35156 0.35254 0.35356 0.35454 0.35908 0.36797 0.37068 0.38004 0.38237 0.40474 0.40726 0.41249 0.42126 0.42693 0.42944 0.44773 0.45144 0.45293 0.47276 0.47631 0.48114 0.48389 0.49477 0.50470 0.55792 1.01444 RFO step: Lambda=-4.38868648D-07. 1 2 3 0.00158169 0.00000133 0.00000000 0.00001052 0.00001049 0.00001049 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 2.81156 2.71344 2.66674 2.82158 2.68089 2.80755 2.35568 2.68305 2.80346 2.67430 2.81903 2.90301 2.87818 2.92540 2.09875 2.87825 2.10085 2.08851 2.61293 2.80520 2.71322 2.67966 2.81803 2.82418 2.09158 2.08025 2.70729 2.69879 2.68998 2.64068 2.06622 2.62835 2.06304 2.66438 2.62977 2.06143 2.68139 2.06873 2.66860 2.08539 2.08460 2.64005 2.06455 2.07944 2.09073 1.91656 1.84133 1.84360 1.83203 1.82851 1.92860 2.00581 1.90641 1.79545 1.90676 1.91694 1.91264 1.89947 1.93989 1.91303 1.92902 1.86902 2.12082 1.90406 2.25636 2.07390 2.09817 2.11077 2.05030 2.15974 2.07313 1.85132 1.88322 1.86672 1.94719 1.99312 1.91625 2.09345 2.09143 2.09825 2.09228 1.88082 2.31002 2.10672 2.08450 2.09196 2.05619 2.11303 2.11397 2.05756 2.11013 2.11541 2.22741 1.93394 2.12171 2.22827 1.92631 2.12857 2.04695 2.11957 2.11661 2.13184 2.07868 2.07240 2.22356 1.92245 2.13679 1.87939 1.89813 1.89862 1.90632 1.90623 1.97289 1.92916 2.23179 2.12171 2.03694 2.12376 2.12248 1.87418 1.90560 1.90635 1.90058 1.89776 1.97664 0.32410 -1.76458 2.45796 3.01051 -0.14228 -3.13397 -0.00944 0.01756 -2.04617 2.08144 -3.13651 0.01367 -0.01911 2.03934 -2.07809 -3.00639 0.16466 -0.25369 -2.31173 1.80141 -0.15046 3.02614 0.24853 2.30983 -1.81214 0.91612 -1.17562 3.05338 2.93807 0.84633 -1.20785 -1.18196 3.00948 0.95530 -0.64408 2.43637 -2.79360 0.28685 1.45379 -1.74894 -2.45986 -0.41352 1.77206 -0.36277 1.68357 -2.41403 1.66576 -2.57109 -0.38550 -0.64369 2.52565 1.43973 -1.67412 -2.78742 0.38193 0.01106 -3.13664 -3.05587 0.07962 -0.10127 3.02719 2.97298 -0.18174 0.01994 -3.13164 3.13357 -0.01800 3.12234 -0.02318 0.00909 -3.13643 0.32483 -2.80674 -2.81097 0.34064 0.90034 -2.24322 -2.24743 0.89220 0.01240 -3.11495 -3.13920 0.01663 -3.13918 -0.00889 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0.00141 -0.00004 -0.00076 -0.00024 -0.00097 -0.00020 -0.00093 0.00024 0.00082 0.00082 0.00140 0.00137 0.00217 0.00083 0.00163 -0.00106 -0.00084 -0.00033 -0.00010 0.00069 0.00060 -0.00005 -0.00014 0.00100 0.00078 0.00045 0.00023 -0.00191 -0.00140 -0.00132 -0.00081 0.00019 0.00042 0.00042 0.00065 0.00038 0.00082 -0.00013 0.00031 -0.00026 0.00004 0.00024 0.00054 -0.00027 0.00011 -0.00018 0.00020 0.00026 -0.00014 0.00004 -0.00036 -0.00003 0.00030 -0.00035 -0.00001 0.00036 -0.00012 -0.00008 -0.00056 -0.00010 -0.00010 -0.00041 -0.00041 0.00007 -0.00014 0.00047 0.00026 -0.00039 -0.00039 -0.00014 -0.00014 2.81159 2.71314 2.66663 2.82145 2.68083 2.80749 2.35553 2.68285 2.80348 2.67417 2.81869 2.90323 2.87828 2.92521 2.09874 2.87822 2.10089 2.08850 2.61297 2.80507 2.71331 2.67963 2.81794 2.82382 2.09155 2.08021 2.70719 2.69886 2.69010 2.64073 2.06615 2.62835 2.06305 2.66445 2.62974 2.06141 2.68130 2.06870 2.66875 2.08536 2.08449 2.64002 2.06449 2.07937 2.09066 1.91678 1.84143 1.84363 1.83191 1.82847 1.92813 2.00566 1.90623 1.79560 1.90698 1.91741 1.91255 1.89930 1.93997 1.91314 1.92921 1.86891 2.12050 1.90419 2.25652 2.07374 2.09827 2.11085 2.05041 2.15951 2.07326 1.85124 1.88310 1.86671 1.94717 1.99329 1.91629 2.09330 2.09140 2.09844 2.09222 1.88074 2.31016 2.10652 2.08476 2.09191 2.05610 2.11321 2.11387 2.05757 2.11037 2.11515 2.22747 1.93386 2.12172 2.22829 1.92628 2.12858 2.04694 2.11969 2.11651 2.13196 2.07846 2.07249 2.22364 1.92240 2.13675 1.87932 1.89803 1.89853 1.90618 1.90611 1.97339 1.92906 2.23176 2.12182 2.03681 2.12396 2.12241 1.87414 1.90552 1.90606 1.90054 1.89777 1.97705 0.32404 -1.76451 2.45804 3.00903 -0.14307 -3.13463 -0.01044 0.01919 -2.04428 2.08284 -3.13582 0.01473 -0.02075 2.03745 -2.07952 -3.00620 0.16526 -0.25475 -2.31268 1.80018 -0.15120 3.02563 0.24964 2.31080 -1.81068 0.91726 -1.17444 3.05475 2.93899 0.84728 -1.20671 -1.18069 3.01079 0.95681 -0.64529 2.43470 -2.79447 0.28552 1.45221 -1.75099 -2.45841 -0.41227 1.77349 -0.36187 1.68427 -2.41316 1.66720 -2.56985 -0.38409 -0.64373 2.52488 1.43948 -1.67509 -2.78762 0.38100 0.01130 -3.13581 -3.05505 0.08102 -0.09990 3.02936 2.97381 -0.18011 0.01887 -3.13248 3.13324 -0.01811 3.12304 -0.02258 0.00905 -3.13657 0.32583 -2.80596 -2.81052 0.34087 0.89843 -2.24462 -2.24875 0.89138 0.01260 -3.11453 -3.13878 0.01728 -3.13879 -0.00806 0.00426 3.13499 3.12541 0.00953 -0.01763 -3.13351 3.12762 0.00512 -0.00995 -3.13244 -3.13034 0.00136 -0.00326 3.12845 -0.00275 -3.13599 3.12267 -0.01057 -3.09771 0.01066 0.05473 -3.12009 0.01529 -3.12699 3.13126 -0.01102 -0.00850 3.10045 -3.12198 -0.01303 3.10263 -0.03828 -0.00023 -3.14114 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000217 0.000031 0.007347 0.001582 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.208922e-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 1 1 2 2 3 3 4 5 5 6 6 7 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 15 15 16 16 17 17 18 20 20 21 21 22 23 23 24 25 26 26 12 14 18 23 19 23 14 22 26 24 26 8 9 12 27 10 28 29 11 14 13 16 13 15 30 31 17 20 21 18 32 19 33 19 22 34 25 35 24 36 37 25 38 39 40 1.4878 1.4359 1.4112 1.4931 1.4187 1.4857 1.2466 1.4198 1.4835 1.4152 1.4918 1.5362 1.5231 1.5481 1.1106 1.5231 1.1117 1.1052 1.3827 1.4844 1.4358 1.418 1.4912 1.4945 1.1068 1.1008 1.4326 1.4281 1.4235 1.3974 1.0934 1.3909 1.0917 1.4099 1.3916 1.0909 1.4189 1.0947 1.4122 1.1035 1.1031 1.3971 1.0925 1.1004 1.1064 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 18 19 22 24 8 8 8 9 9 12 7 7 7 10 10 28 7 7 11 8 8 13 9 9 13 1 1 1 7 7 30 10 10 11 1 1 4 11 11 20 10 10 18 13 13 19 2 2 16 3 3 17 15 15 22 15 15 25 5 5 20 2 2 2 3 3 36 6 6 22 21 21 24 5 5 5 6 6 39 1 2 3 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 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 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 14 23 23 26 26 9 12 27 12 27 27 10 28 29 28 29 29 11 14 14 13 16 16 13 15 15 7 30 31 30 31 31 11 17 17 4 9 9 20 21 21 18 32 32 19 33 33 16 19 19 17 18 18 22 34 34 25 35 35 20 24 24 3 36 37 36 37 37 22 25 25 24 38 38 6 39 40 39 40 40 109.811 105.5006 105.6306 104.9676 104.7657 110.5007 114.9246 109.2292 102.8716 109.2494 109.8325 109.5862 108.8316 111.1477 109.6088 110.5246 107.087 121.514 109.0948 129.2797 118.8258 120.2166 120.9381 117.4734 123.744 118.7817 106.0726 107.9008 106.9553 111.5655 114.1973 109.793 119.946 119.8304 120.2211 119.8786 107.7631 132.3543 120.7063 119.4332 119.8604 117.8108 121.0675 121.1213 117.8893 120.9017 121.2038 127.6213 110.8065 121.5649 127.6705 110.3694 121.9582 117.2817 121.4422 121.2729 122.1453 119.0996 118.7395 127.4008 110.1481 122.4292 107.681 108.7549 108.7828 109.2243 109.2188 113.0382 110.5325 127.8721 121.565 116.7082 121.6825 121.6093 107.3824 109.1827 109.2259 108.8953 108.7338 113.2533 -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 = 0.0001|-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 = -0.0001|-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 = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 14 14 14 12 12 23 23 18 18 18 23 23 19 19 19 26 26 22 22 22 26 26 24 24 24 9 9 9 12 12 12 27 27 27 8 8 12 12 27 27 8 8 8 9 9 9 27 27 27 7 7 28 28 29 29 7 7 14 14 7 7 11 11 8 8 16 16 8 8 13 13 9 9 15 15 9 9 13 13 10 10 11 11 11 11 21 21 11 11 20 20 10 10 32 32 13 13 33 33 2 2 16 16 15 15 34 34 15 15 35 35 5 5 20 20 6 6 22 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 12 12 12 14 14 18 18 23 23 23 19 19 23 23 23 22 22 26 26 26 24 24 26 26 26 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 11 11 11 11 14 14 14 14 13 13 13 13 16 16 16 16 13 13 13 13 15 15 15 15 17 17 17 17 20 20 20 20 21 21 21 21 18 18 18 18 19 19 19 19 19 19 19 19 22 22 22 22 25 25 25 25 24 24 24 24 25 25 25 7 30 31 4 9 16 19 3 36 37 17 18 2 36 37 20 24 6 39 40 22 25 5 39 40 10 28 29 10 28 29 10 28 29 11 14 11 14 11 14 1 30 31 1 30 31 1 30 31 13 16 13 16 13 16 13 15 13 15 1 4 1 4 11 17 11 17 18 32 18 32 10 17 10 17 20 21 20 21 19 33 19 33 22 34 22 34 25 35 25 35 2 19 2 19 3 18 3 18 3 17 3 17 5 24 5 24 24 38 24 38 6 25 6 25 21 38 21 18.5697 -101.1027 140.8307 172.4893 -8.1521 -179.5632 -0.5407 1.0063 -117.2367 119.2579 -179.7089 0.7832 -1.095 116.8454 -119.0656 -172.2533 9.4341 -14.5354 -132.4524 103.213 -8.6209 173.3849 14.2398 132.3433 -103.8283 52.4898 -67.3581 174.9458 168.3392 48.4913 -69.2048 -67.7214 172.4307 54.7346 -36.9033 139.5938 -160.0617 16.4354 83.2958 -100.2071 -140.9397 -23.6929 101.5318 -20.7854 96.4614 -138.3138 95.4408 -147.3124 -22.0876 -36.8809 144.709 82.4902 -95.9199 -159.7071 21.8828 0.6336 -179.716 -175.0887 4.5616 -5.8022 173.4453 170.3394 -10.4131 1.1422 -179.4298 179.5405 -1.0315 178.8971 -1.3281 0.521 -179.7041 18.6115 -160.8143 -161.0568 19.5175 51.5856 -128.5269 -128.7684 51.1191 0.7107 -178.4736 -179.8629 0.9528 -179.8616 -0.5091 0.2514 179.6039 179.0878 0.5436 -1.0237 -179.5679 179.2149 0.2873 -0.5598 -179.4874 -179.3703 0.086 -0.1886 179.2677 -0.1555 -179.6964 178.9359 -0.6051 -177.5058 0.6173 3.1405 -178.7364 0.8821 -179.1571 179.4314 -0.6079 -0.4912 177.6506 -178.9031 -0.7613 177.7899 -2.1709 -0.0055 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 336.21039999999977 AuxInfo=1/0/N:21,25,8,20,16,17,12,26,23,15,10,7,13,24,22,18,19,11,9,14,4,1,6,5,2,3/CRV:1.3,2.3,4.3,5.3,6.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1/rA:40OOOO1OOCCC3C3C3CC3C3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s1s7;s10s11;s1s4s9;s11;s10;s13;s2s16;s3s17s18;s15;s15;s5s20;s2s3;s6s22;s21s24;s5s6;s7;s8;s8;s12;s12;s16;s17;s20;s21;s23;s23;s25;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.406114 0.000000 8.403340 2.374204 0.000000 2.232287 8.748335 8.126829 0.000000 6.735028 9.482842 7.754959 4.649232 0.000000 7.757563 9.611888 7.765843 5.714916 2.373531 0.000000 2.406053 6.114215 6.379803 3.603361 6.981096 7.920936 0.000000 3.672828 4.985253 5.646567 4.810268 7.814864 8.420373 1.532395 0.000000 2.340171 6.393959 6.113395 2.468921 5.541964 6.427548 1.513211 2.501249 0.000000 4.707875 3.706298 4.140088 5.272625 7.330795 7.807556 2.493352 1.508063 2.834914 0.000000 3.640582 5.615170 4.985081 3.188573 4.969811 5.607446 2.504349 2.888092 1.346499 2.492328 0.000000 1.461637 7.513632 7.880274 3.475958 7.643556 8.602549 1.543346 2.593305 2.397915 3.886361 3.665871 0.000000 4.696932 4.135055 3.716040 4.635454 6.001521 6.463317 2.856651 2.529563 2.429685 1.409839 1.480828 4.289377 0.000000 1.404054 7.870011 7.514100 1.199570 5.391686 6.401924 2.421892 3.662084 1.481678 4.272370 2.560863 2.363868 3.863980 0.000000 4.433060 6.422462 5.284088 3.184007 3.707731 4.128166 3.888430 4.322154 2.486484 3.802614 1.480163 4.836495 2.543756 3.105528 0.000000 6.039384 2.479159 3.611684 6.688897 8.442115 8.801839 3.740846 2.511880 4.246845 1.417448 3.808433 5.066244 2.467256 5.683687 4.986086 0.000000 6.025442 3.604032 2.483931 5.644738 5.912014 6.189085 4.238033 3.845057 3.698756 2.467230 2.509064 5.695481 1.421421 5.053371 2.923944 2.888839 0.000000 7.058666 1.383269 2.307714 7.367574 8.346487 8.572953 4.807657 3.753310 5.014454 2.374849 4.248520 6.234811 2.768328 6.489331 5.137786 1.375656 2.451799 0.000000 7.051322 2.303182 1.390588 6.920719 7.189640 7.357913 5.005707 4.274496 4.793545 2.766490 3.739609 6.496265 2.376935 6.224811 4.281342 2.453494 1.373032 1.428492 0.000000 4.760938 7.417912 6.072481 3.070744 2.482506 3.609193 4.579938 5.335530 3.147023 4.889045 2.495503 5.412060 3.617507 3.367018 1.421115 6.075888 3.841344 6.167277 5.202441 0.000000 5.334066 6.532167 5.288834 4.086116 4.129377 3.703325 4.838600 4.950974 3.530135 4.327557 2.486277 5.712872 3.141156 4.088344 1.397025 5.340480 3.241487 5.351428 4.443464 2.462549 0.000000 5.864278 8.326401 6.716111 3.902657 1.388734 2.305369 5.905831 6.601551 4.433487 6.086121 3.726542 6.651638 4.753381 4.469473 2.369404 7.205705 4.728423 7.151817 6.043418 1.374814 2.757599 0.000000 9.181141 1.469925 1.463966 9.192415 9.185367 9.191765 6.985044 6.024128 6.996259 4.594969 6.008131 8.457313 4.596775 8.453749 6.520962 3.631516 3.627974 2.280698 2.280081 7.393431 6.522305 8.118975 0.000000 6.584397 8.414193 6.721962 4.681185 2.306429 1.386580 6.583154 7.037307 5.104989 6.434133 4.238076 7.325622 5.105563 5.213626 2.758176 7.460730 4.936714 7.310916 6.163224 2.455352 2.367562 1.428924 8.121797 0.000000 6.388751 7.609138 6.078472 4.792852 3.611255 2.483871 6.170179 6.360289 4.780289 5.715536 3.801051 6.953103 4.479779 5.091572 2.457136 6.664339 4.333037 6.527624 5.472803 2.893400 1.413446 2.454731 7.392673 1.376761 0.000000 7.848403 10.257030 8.386132 5.698732 1.464999 1.467601 8.155008 8.868243 6.669887 8.320470 5.995418 8.792053 6.959702 6.503332 4.588164 9.377257 6.737158 9.184835 7.957414 3.629388 4.586860 2.280245 9.839935 2.280640 3.632560 0.000000 3.007860 6.107600 6.380927 4.104234 7.129057 8.326238 1.119839 2.173341 2.156094 2.826620 2.985316 2.192588 3.169609 3.016214 4.344569 3.890687 4.388214 4.869555 5.071517 4.803952 5.459297 6.175059 6.950903 7.020862 6.755689 8.408320 0.000000 3.732013 5.416448 6.097115 4.885230 8.086322 8.436284 2.191085 1.113185 2.859983 2.140857 3.227333 2.763988 3.021704 3.798657 4.495081 3.022235 4.307384 4.230080 4.749218 5.648149 4.864874 6.810904 6.460583 7.064063 6.242587 9.019932 3.102763 0.000000 4.269009 5.041962 6.102412 5.701103 8.816677 9.503428 2.177124 1.107884 3.460200 2.172541 3.930741 2.946970 3.421950 4.514542 5.389142 2.639561 4.613220 3.991752 4.795970 6.341597 6.041265 7.638813 6.247952 8.121099 7.453088 9.914530 2.459137 1.770625 0.000000 2.056525 7.668384 8.202730 4.042262 8.298858 9.010500 2.233974 2.701447 3.034086 4.117239 4.163674 1.101156 4.678071 3.000670 5.298877 5.194417 6.097182 6.433974 6.813671 6.055382 5.951182 7.226946 8.692416 7.726056 7.194388 9.342344 3.075532 2.448023 2.982680 0.000000 2.042006 8.071957 8.558253 4.135768 8.300828 9.457804 2.231702 3.284985 3.256878 4.593214 4.537693 1.100586 5.087219 3.123270 5.727359 5.653227 6.459409 6.850981 7.192645 6.149265 6.706411 7.413941 9.065957 8.208490 7.932676 9.525794 2.387755 3.617907 3.324700 1.809569 0.000000 6.397491 2.803907 4.463063 7.346574 9.449265 9.826193 4.106704 2.733475 4.902751 2.193022 4.684147 5.244101 3.457010 6.263410 5.945219 1.086517 3.975344 2.156011 3.446693 7.043203 6.296003 8.209551 4.180471 8.472356 7.641980 10.406320 4.236604 3.153466 2.435575 5.246913 5.715996 0.000000 6.370905 4.461131 2.811899 5.599376 5.058393 5.281300 4.877812 4.724940 4.047120 3.459147 2.746232 6.271784 2.196811 5.227705 2.597081 3.978827 1.090004 3.449555 2.158523 3.276269 2.841921 3.943227 4.181030 4.114240 3.670734 5.804133 5.013074 5.144439 5.569531 6.736168 7.052644 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 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 1.13241 0.85924 0.95649 0.87852 1.03371 1.11968 1.26790 0.20555 0.29564 0.45796 1.13235 0.85930 0.95112 0.89834 1.13902 0.97359 1.31955 0.35035 0.16057 0.45947 1.13235 0.85930 0.95059 0.89996 1.01467 1.08841 1.32926 0.20229 0.30808 0.46163 1.13244 0.85921 0.97429 0.83731 1.08665 1.30559 1.02110 0.18284 0.42697 0.35143 1.13235 0.85930 0.95105 0.89776 1.05187 1.21600 1.16472 0.23331 0.36837 0.37380 1.13234 0.85930 0.95071 0.89776 1.07744 1.25417 1.10134 0.26598 0.42026 0.28800 1.17425 0.81404 0.71985 0.60333 0.88397 0.85718 0.90983 0.04837 0.03415 0.18530 1.17423 0.81411 0.72085 0.69061 0.90760 0.87617 0.90590 0.23362 0.14648 0.19846 1.17426 0.81378 0.74035 0.48301 0.87816 0.92793 0.82638 0.00753 -0.02472 0.22376 1.17433 0.81376 0.75025 0.41697 0.91500 0.90630 0.77799 -0.23134 -0.12053 0.18558 1.17433 0.81360 0.75412 0.45107 0.91221 0.93587 0.76256 -0.14068 -0.04867 0.18803 1.17439 0.81413 0.74772 0.62842 0.69329 0.93042 0.97636 0.04449 0.12031 0.23152 1.17428 0.81375 0.74346 0.49309 0.90621 0.91351 0.81112 -0.09685 -0.15073 0.22439 1.17451 0.81374 0.80116 0.20589 0.91410 0.82423 0.76155 0.07910 0.14930 0.15634 1.17426 0.81382 0.74542 0.46315 0.88298 0.84573 0.90547 -0.07308 0.13435 -0.22700 1.17425 0.81400 0.74197 0.56553 0.94052 0.91021 0.81405 0.18943 0.18582 0.24798 1.17426 0.81395 0.74468 0.56255 0.93315 0.92823 0.79738 0.13739 0.16772 0.22933 1.17435 0.81386 0.77473 0.30567 0.78651 0.94406 0.84729 0.03546 -0.05252 0.19578 1.17433 0.81387 0.77008 0.32311 0.97196 0.75195 0.86039 -0.04452 0.01415 0.21045 1.17428 0.81397 0.74685 0.54652 0.87179 0.84553 0.93372 0.14368 0.17763 0.24389 1.17433 0.81398 0.74710 0.55151 0.89621 0.82339 0.91267 0.15487 0.18650 0.13570 1.17434 0.81389 0.77344 0.30511 0.84305 0.89951 0.83813 0.02587 0.10459 0.02944 1.17458 0.81395 0.77954 0.61165 0.71768 0.76908 1.02486 0.05605 0.05535 0.21722 1.17435 0.81391 0.77412 0.31281 0.80444 0.82259 0.95053 0.01418 0.14656 0.02755 1.17428 0.81413 0.74532 0.52818 0.88146 0.85120 0.92218 0.07919 0.19638 0.14996 1.17458 0.81395 0.77934 0.61054 0.87959 0.92734 0.70534 0.09302 0.16245 0.07354 0.50859 0.22221 0.50794 0.25804 0.51315 0.24921 0.51707 0.25273 0.51724 0.25637 0.51442 0.21545 0.50939 0.19717 0.51203 0.20961 0.51724 0.22680 0.51641 0.24126 0.51641 0.24119 0.51399 0.22940 0.51716 0.24482 0.51639 0.24176 5.1643 -2.7163 0.2851 5.8420 -136.6112 -145.2052 -145.0444 16.3736 1.3716 1.1783 5.6757 -2.9182 -2.7575 16.3736 1.3716 1.1783 -36.2939 -48.6971 5.8079 101.4317 -101.7080 -21.5624 6.7359 0.0786 -6.5851 -18.4861 -7143.1328 -4533.9751 -552.3039 33.1533 -41.3282 83.6515 167.5975 -176.9486 107.0946 -1768.2248 -1438.7331 -799.6895 160.4757 2.9112 -33.3207 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.21039999999977 AuxInfo=1/0/N:21,25,8,20,16,17,12,26,23,15,10,7,13,24,22,18,19,11,9,14,4,1,6,5,2,3/CRV:1.3,2.3,4.3,5.3,6.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1/rA:40OOOO1OOCCC3C3C3CC3C3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s1s7;s10s11;s1s4s9;s11;s10;s13;s2s16;s3s17s18;s15;s15;s5s20;s2s3;s6s22;s21s24;s5s6;s7;s8;s8;s12;s12;s16;s17;s20;s21;s23;s23;s25;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.514666 0.000000 8.507527 2.405026 0.000000 2.323594 8.851305 8.207522 0.000000 6.704396 9.752690 8.037917 4.523392 0.000000 7.939575 9.757272 7.872109 5.782586 2.397609 0.000000 2.425982 6.167176 6.437357 3.677115 7.058622 8.052849 0.000000 3.725067 5.066194 5.723772 4.860238 7.910711 8.537743 1.536209 0.000000 2.359222 6.482469 6.199945 2.500183 5.598582 6.555856 1.523070 2.513668 0.000000 4.774360 3.762283 4.201448 5.336003 7.490857 7.938725 2.499703 1.523107 2.873806 0.000000 3.705315 5.696118 5.051747 3.208219 5.054066 5.698370 2.536377 2.914965 1.382704 2.534330 0.000000 1.487815 7.581626 7.952548 3.561886 7.669665 8.753755 1.548056 2.600159 2.401396 3.906598 3.704497 0.000000 4.752623 4.205803 3.779021 4.666044 6.150299 6.561608 2.866928 2.547562 2.457266 1.435776 1.491237 4.311694 0.000000 1.435888 7.964845 7.601463 1.246573 5.362260 6.534793 2.450014 3.687531 1.484450 4.320000 2.591222 2.392375 3.893999 0.000000 4.526022 6.515019 5.353268 3.192043 3.768784 4.204313 3.938452 4.365648 2.537937 3.862190 1.494492 4.899270 2.569700 3.155509 0.000000 6.107857 2.520251 3.646534 6.750633 8.614114 8.916622 3.750112 2.550400 4.283770 1.418017 3.841287 5.093779 2.483071 5.731334 5.034093 0.000000 6.093145 3.640692 2.521668 5.690501 6.137748 6.296411 4.256749 3.866805 3.745642 2.481992 2.535132 5.728051 1.432635 5.102930 2.964377 2.877645 0.000000 7.148047 1.411180 2.322276 7.442659 8.565246 8.686029 4.843205 3.815573 5.077771 2.410900 4.299262 6.286994 2.808150 6.558902 5.196784 1.397389 2.449151 0.000000 7.136576 2.322250 1.418669 6.990255 7.444062 7.476772 5.038874 4.320264 4.859778 2.797525 3.790818 6.543870 2.418901 6.294397 4.343736 2.450159 1.390863 1.409930 0.000000 4.722763 7.625225 6.286141 2.926450 2.520444 3.646462 4.625400 5.395203 3.166430 5.006850 2.540244 5.415347 3.725558 3.305624 1.428140 6.200351 4.015303 6.332634 5.396461 0.000000 5.602051 6.512641 5.188344 4.239533 4.179366 3.757016 4.952669 5.029250 3.661763 4.365100 2.520044 5.894626 3.112995 4.281920 1.423478 5.339207 3.141689 5.309426 4.364938 2.467837 0.000000 5.891801 8.530919 6.919017 3.821812 1.419810 2.323533 5.981260 6.681144 4.492679 6.213534 3.789914 6.700214 4.863658 4.474020 2.407926 7.335140 4.894680 7.313213 6.230726 1.391616 2.774748 0.000000 9.302524 1.493117 1.485689 9.298289 9.484954 9.322977 7.056141 6.119192 7.099511 4.668584 6.096237 8.542997 4.678558 8.560097 6.614194 3.684149 3.678666 2.312367 2.314231 7.623009 6.463637 8.339703 0.000000 6.741161 8.534695 6.804826 4.722645 2.321917 1.415179 6.684669 7.125779 5.204449 6.536176 4.298571 7.447170 5.173336 5.318990 2.804605 7.547631 5.012868 7.397972 6.254150 2.457333 2.397291 1.412162 8.230852 0.000000 6.649452 7.609737 6.000094 4.931599 3.646155 2.526253 6.283142 6.440136 4.903684 5.767371 3.840487 7.130470 4.478077 5.274184 2.487771 6.680625 4.278569 6.507330 5.426536 2.889820 1.418928 2.451818 7.351912 1.397053 0.000000 7.842258 10.547316 8.694034 5.580450 1.483528 1.491768 8.234180 8.959832 6.730961 8.483713 6.080165 8.821941 7.111537 6.486735 4.654849 9.557744 6.972805 9.416678 8.228034 3.664578 4.638729 2.303200 10.164470 2.303086 3.673693 0.000000 2.979785 6.112694 6.398854 4.189033 7.233829 8.445098 1.110611 2.171916 2.160679 2.799705 3.003778 2.190103 3.156541 3.037805 4.378057 3.856894 4.379387 4.861722 5.067626 4.875179 5.522786 6.266291 6.978630 7.106465 6.825601 8.515178 0.000000 3.779384 5.545126 6.182106 4.855516 8.078651 8.484898 2.167579 1.111722 2.807857 2.166169 3.188950 2.758544 3.005782 3.764583 4.473242 3.110335 4.305004 4.325236 4.798356 5.607128 4.915421 6.795337 6.584328 7.086360 6.287533 9.004003 3.083144 0.000000 4.308342 5.108822 6.176950 5.766625 8.935003 9.625000 2.192358 1.105192 3.481371 2.172944 3.966830 2.949589 3.445381 4.545743 5.438624 2.665639 4.636865 4.046275 4.836229 6.423489 6.108654 7.735565 6.335684 8.212967 7.524101 10.024108 2.491435 1.783087 0.000000 2.109727 7.729005 8.246406 4.053430 8.244991 9.088843 2.209321 2.673190 2.978484 4.106380 4.137839 1.106816 4.652310 2.973199 5.293636 5.212959 6.082860 6.470573 6.828318 5.979768 6.077118 7.194115 8.760783 7.775958 7.312777 9.282162 3.065601 2.404968 2.962542 0.000000 2.093001 8.070233 8.599147 4.324750 8.419833 9.674982 2.237244 3.242394 3.302794 4.569122 4.605270 1.100820 5.104069 3.226236 5.832780 5.614133 6.485663 6.847574 7.209378 6.233476 6.905935 7.542836 9.099317 8.387854 8.141549 9.644535 2.408586 3.567452 3.258149 1.806102 0.000000 6.469811 2.829812 4.495784 7.420450 9.618294 9.953408 4.116749 2.775002 4.941959 2.192375 4.724940 5.272753 3.478662 6.316729 6.003381 1.093398 3.970987 2.174307 3.444016 7.165445 6.323799 8.340580 4.224349 8.571959 7.683639 10.583910 4.201321 3.275788 2.456877 5.283517 5.654924 0.000000 6.441248 4.489344 2.829771 5.640956 5.310846 5.381905 4.902801 4.747877 4.097081 3.477375 2.766424 6.310973 2.202443 5.280316 2.628399 3.969232 1.091715 3.441158 2.167877 3.470089 2.688916 4.127714 4.216676 4.181259 3.572980 6.069060 5.014806 5.130483 5.597454 6.721473 7.103362 5.062521 0.000000 4.288360 7.930563 6.740903 2.630164 2.827602 4.490888 4.361386 5.379587 3.023680 5.147817 2.782976 5.061628 4.004455 2.983580 2.203380 6.379106 4.450456 6.622638 5.793573 1.090861 3.465532 2.168564 8.018776 3.447367 3.980524 4.199125 4.430244 5.732793 6.324681 5.786637 5.738616 7.283689 4.030862 0.000000 5.841415 5.887413 4.788512 4.838892 5.273122 4.674667 4.917364 4.665350 3.854602 3.935736 2.712341 5.898279 2.891844 4.665896 2.177253 4.763378 2.921921 4.734714 3.935715 3.454108 1.094727 3.869386 5.924013 3.390569 2.169231 5.673855 5.579170 4.424908 5.701810 5.926525 6.933786 5.697540 2.758612 4.366826 0.000000 10.007317 2.122913 2.122443 9.943779 10.030247 9.616205 7.804509 6.764967 7.797381 5.343846 6.743093 9.250148 5.351926 9.240176 7.159973 4.342373 4.337198 3.031945 3.035899 8.238098 6.802888 8.854243 1.103543 8.578937 7.593696 10.580872 7.838683 7.084227 6.999205 9.366319 9.865603 4.808497 4.803746 8.739952 6.156517 0.000000 9.897730 2.122955 2.122056 9.922421 9.950242 9.930153 7.621039 6.781601 7.721826 5.355649 6.763139 9.129965 5.370343 9.179016 7.291927 4.352930 4.354704 3.046425 3.051528 8.174868 7.261349 8.896029 1.103121 8.881547 8.118003 10.682308 7.393844 7.366722 6.915848 9.437951 9.596347 4.814254 4.815504 8.477342 6.825253 1.840512 0.000000 7.539822 7.891592 6.253914 5.883115 4.499373 2.844841 7.120307 7.109903 5.806588 6.385152 4.718306 7.959188 5.175430 6.209019 3.481515 7.169365 4.851660 6.901582 5.830728 3.982314 2.198933 3.448267 7.548175 2.178367 1.092513 4.223246 7.720658 6.854569 8.174760 8.033970 9.001577 8.147795 4.175941 5.072973 2.519306 7.633501 8.367883 0.000000 8.771075 11.031120 9.041463 6.538000 2.117665 2.121181 9.069641 9.793028 7.593411 9.220918 6.885375 9.728736 7.816869 7.414896 5.476441 10.224753 7.530881 9.973335 8.717458 4.450027 5.456537 3.126973 10.526260 3.123227 4.452436 1.100390 9.261994 9.905927 10.838764 10.243189 10.514097 11.275522 6.554989 4.900984 6.478148 10.942172 10.963753 4.913936 0.000000 7.870959 11.334965 9.585099 5.552542 2.122703 2.123576 8.561847 9.351549 7.049646 9.029270 6.557993 8.969970 7.714743 6.591487 5.170076 10.180494 7.730405 10.151409 9.028164 4.187873 5.158350 2.920955 11.037848 2.920638 4.200847 1.106369 8.917672 9.308454 10.423227 9.374200 9.792253 11.170374 6.897105 4.656566 6.164738 11.441126 11.603443 4.689101 1.842875 0.000000 0.2600051 0.1485458 0.0993721 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= 274 276 276 276 276 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 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= 14260 LenP2D= 45086. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 2.92D-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= 275 275 276 276 276 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1219.94911470951 -1219.91517259498 0.033942114525 -1220.17070975699 -0.255537162010 -1220.16248767554 0.008222081448 -1220.27175612696 -0.109268451418 -1220.28315180774 -0.011395680778 -1220.28436777104 -0.001215963303 -1220.28477086894 -0.000403097902 -1220.28481065164 -0.000039782698 -1220.28493807604 -0.000127424400 -1220.28493613995 0.000001936089 -1220.28493923343 -0.000003093473 -1220.28493923297 0.000000000461 -1220.28493934182 -0.000000108854 -1220.28493935146 -0.000000009643 -1220.28493935170 -0.000000000237 -1220.28493935181 -0.000000000109 -1220.28493935184 -0.000000000029 -1220.28493935 18 1.215948673886e+03 -7.330515352067e+03 2.654655613605e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306094. IVT= 270918 IEndB= 270918 NGot= 939524096 MDV= 73286643 LenX= 73286643 LenY= 73203258 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. 2.03177295e+00 -1.06869000e+00 1.12152404e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 8 8 8 8 8 8 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 -0.001555751 0.013972759 -0.002494893 0.017225846 0.000983884 0.002417805 -0.006238780 -0.013992019 -0.002468783 -0.074108720 -0.022376818 -0.001647612 -0.005144580 0.002734744 -0.014973253 -0.009089814 -0.010767351 0.010026183 0.006973186 0.000282742 -0.003088561 0.001207753 0.008710422 0.002711324 0.000200372 0.027895236 -0.005698651 0.016012665 0.006322143 -0.000728529 0.003573064 -0.020277087 0.005889674 0.003256865 0.007489278 -0.003061084 -0.011533600 0.002353636 -0.002215377 0.049256848 0.004764275 0.002551238 0.003240867 0.008039960 -0.010470084 -0.004743543 0.006353845 -0.000110945 -0.006038237 -0.001579855 0.000224015 -0.017019805 -0.010906791 -0.002411872 0.011684035 0.013342511 0.002820547 0.002965050 0.003203729 0.000308039 0.002897365 -0.005686030 0.010871803 0.001439856 -0.007025361 0.017288898 0.004302691 -0.005965693 -0.000180871 0.004552207 0.010208615 -0.016389834 0.004785535 0.000408581 0.007479393 -0.006060680 -0.002428453 -0.002248570 -0.000676734 0.000438895 0.005285768 -0.003230488 0.001937879 -0.001284080 -0.000237424 -0.002460268 0.000205062 0.006722223 -0.000916121 0.001709338 0.005869432 0.000781913 0.001328641 0.003196597 0.002730214 0.000352366 -0.000868330 -0.000351442 0.000209194 0.000286138 0.000833298 -0.002120721 0.002436104 0.000892856 0.000967446 0.004703531 -0.005931522 -0.001070317 0.004469678 -0.006172536 0.001045779 -0.001133385 -0.002105423 0.003530928 -0.007399061 -0.002240085 -0.001996387 -0.006178974 -0.003498560 -0.002563016 0.074108720 0.010891910 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1220.30024174737 -1220.30095041576 -0.000708668388 -1220.30095031831 0.000000097451 -1220.30095433805 -0.000004019739 -1220.30095882711 -0.000004489057 -1220.30110168071 -0.000142853600 -1220.30110232235 -0.000000641648 -1220.30110186065 0.000000461707 -1220.30110251923 -0.000000658584 -1220.30110253707 -0.000000017835 -1220.30110253853 -0.000000001463 -1220.30110253877 -0.000000000239 -1220.30110253875 0.000000000019 -1220.30110253883 -0.000000000080 -1220.30110254 14 1.214739864410e+03 -7.279140568652e+03 2.629697589426e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306094. IVT= 270918 IEndB= 270918 NGot= 939524096 MDV= 73286643 LenX= 73286643 LenY= 73203258 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.828137 -18.823364 -18.813813 -18.810008 -18.792521 -18.747662 -10.031011 -10.017769 -10.017734 -9.987572 -9.983130 -9.973728 -9.969994 -9.960358 -9.944644 -9.937910 -9.935994 -9.931481 -9.929527 -9.927705 -9.926800 -9.926351 -9.922863 -9.918920 -9.915930 -9.915140 -1.043416 -1.030048 -0.990468 -0.960402 -0.946165 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0.238703 0.245297 0.245810 0.254683 0.257893 0.267718 0.272079 0.279568 0.280169 0.288599 0.294862 0.301313 0.303379 0.310386 0.323131 0.325633 0.329586 0.330744 0.341206 0.342574 0.353998 0.355504 0.360114 0.362298 0.367385 0.371753 0.376482 0.385595 0.386146 0.389635 0.397808 0.406105 0.407348 0.414464 0.414958 0.418775 0.429233 0.437488 0.441650 0.445064 0.453337 0.462063 0.471906 0.482993 0.484389 0.499361 0.509610 0.514934 0.525064 0.534236 0.546446 0.555097 0.568809 0.578074 0.580485 0.593101 0.596751 0.610169 0.612951 0.623634 0.641007 0.651624 0.667084 0.677728 0.699472 0.723968 0.742348 0.752660 0.754347 0.759623 0.777286 0.789844 0.797304 0.802615 0.803733 0.809567 0.819272 0.822704 0.831734 0.835530 0.848483 0.860009 0.877262 0.888552 0.897037 0.901922 0.922738 0.942543 0.943135 0.958316 0.964670 0.972176 0.983564 0.990292 0.999084 1.013859 1.035932 1.048538 1.063580 1.068685 1.074902 1.089050 1.095368 1.105622 1.125515 1.147789 1.153906 1.167085 1.173079 1.183773 1.194533 1.206161 1.219989 1.252650 1.278163 1.332916 1.347430 1.384896 1.406513 1.455657 1.477448 1.683428 1.736173 1.743458 1.755506 1.756974 1.767246 22.250979 22.380965 22.439842 22.454156 22.468007 22.524962 22.525942 22.552429 22.562465 22.580713 22.612958 22.627238 22.655075 22.675086 22.697646 22.711628 22.712342 22.777443 22.781699 22.787377 41.511340 41.515523 41.529760 41.537366 41.544389 41.571712 29.116263 29.116303 29.116371 29.116335 29.116057 29.116736 15.959622 15.955708 15.959529 15.953348 15.953262 15.953759 15.953496 15.958086 15.953511 15.954290 15.953731 15.956337 15.953522 15.952512 15.953116 15.954007 15.955973 15.954840 15.953486 15.954671 2.309206 2.305523 2.451106 2.815966 2.815996 2.718304 1.498932 1.565150 1.593064 1.586165 1.743833 1.729999 1.696935 1.706736 1.686080 1.736658 1.803670 1.852435 1.611969 1.656212 1.659053 1.717001 1.622588 1.702160 1.477350 1.620771 1.209385 1.367956 1.427329 1.528423 1.566434 1.546583 1.391667 1.380290 1.381600 1.515523 1.434358 1.423379 1.556163 1.594643 1.438826 1.488722 1.920421 1.386891 1.359615 1.607097 1.409152 1.723924 2.192306 1.963503 2.146164 2.288864 1.714176 1.571898 2.217562 1.577165 2.092098 1.424346 1.501155 2.320557 1.576800 1.709808 2.167723 1.898266 1.871422 1.775538 1.524662 1.647329 1.648824 1.956554 2.163372 2.107713 1.976836 2.399873 1.999729 2.353126 2.041545 2.056846 1.337279 1.521655 1.440648 1.598558 1.285091 1.814445 1.201534 1.820366 1.411100 1.590930 1.908533 1.300056 1.469909 1.561730 1.418527 1.656345 1.465481 1.607791 1.689254 1.698939 2.606332 1.650070 2.004206 1.635482 1.349597 1.393777 1.293931 1.490467 1.661819 1.617987 1.596348 1.186839 1.490149 1.637793 1.322106 1.959780 1.751150 1.745360 1.739246 1.793504 1.785090 2.222282 1.563406 1.460391 2.036379 1.402702 1.624857 1.711392 1.717828 1.755565 1.885134 1.714529 1.704527 2.004744 1.928367 1.760826 2.206611 1.941704 1.878631 2.121684 2.184574 1.918576 1.731144 1.833375 2.015025 2.123602 1.953437 2.161314 1.984492 2.064441 1.903259 2.047222 1.884194 2.019389 2.066424 2.394431 2.008889 1.961155 1.958979 2.051917 2.025011 2.141410 2.240403 2.428597 2.450850 2.184467 1.914923 3.012078 2.514737 3.211903 3.418321 1.987266 2.426591 2.025463 2.701352 2.163971 2.375240 2.344706 2.418415 2.592407 2.370673 2.473839 2.550227 2.475759 2.494529 2.659336 2.674786 2.676880 2.704355 2.548209 2.783330 2.585074 2.660911 2.570459 2.650099 2.700427 2.717291 2.639621 2.743251 2.893111 2.811063 2.693529 2.857184 2.658022 2.924134 2.842920 2.877924 2.957989 2.817717 2.967471 2.604406 2.817989 2.874914 2.839929 2.880850 2.855132 2.998577 3.079191 2.935031 2.926663 2.688439 2.884079 3.013061 2.740180 3.038764 3.153335 2.853352 2.890603 2.933426 2.934028 2.951882 3.052709 4.974993 5.345362 5.344771 5.384776 5.498691 5.517968 57.408635 57.404783 57.398435 57.395133 57.397393 57.403990 57.408195 57.406885 57.404403 57.404985 57.408147 57.406043 57.399126 57.386185 57.404160 57.396571 57.401269 57.385846 57.385991 57.399648 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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 1.13248 0.85920 0.95968 0.89308 1.02423 1.10719 1.25895 0.21964 0.30710 0.45502 1.13242 0.85924 0.95476 0.91005 1.12085 0.96324 1.32004 0.35404 0.17737 0.46726 1.13241 0.85925 0.95390 0.91093 1.00191 1.07493 1.32884 0.21425 0.31781 0.46820 1.13254 0.85913 0.97801 0.86007 1.05904 1.29285 1.02201 0.20544 0.43270 0.36893 1.13242 0.85924 0.95475 0.91031 1.02059 1.23197 1.15198 0.23019 0.39424 0.37592 1.13242 0.85924 0.95497 0.91034 1.03648 1.21719 1.14921 0.24917 0.40974 0.34118 1.17426 0.81404 0.72081 0.60023 0.87910 0.85414 0.91221 0.05291 0.03571 0.19029 1.17424 0.81412 0.72098 0.69343 0.91091 0.87013 0.90253 0.24409 0.14577 0.18445 1.17431 0.81383 0.73978 0.49855 0.87277 0.91282 0.82036 -0.00894 -0.02442 0.22857 1.17437 0.81379 0.74990 0.43535 0.90840 0.89870 0.77182 -0.24152 -0.11907 0.18702 1.17439 0.81365 0.75222 0.49304 0.90238 0.92094 0.75664 -0.14616 -0.05555 0.18919 1.17442 0.81413 0.74629 0.63820 0.68917 0.92666 0.96897 0.04731 0.12093 0.22127 1.17432 0.81378 0.74176 0.52304 0.89782 0.90596 0.80426 -0.10427 -0.15591 0.22727 1.17461 0.81378 0.79798 0.25785 0.89980 0.80524 0.74692 0.07004 0.14617 0.17055 1.17430 0.81386 0.74408 0.48466 0.87932 0.84731 0.88588 -0.08480 0.10889 -0.18801 1.17428 0.81403 0.74211 0.57945 0.93782 0.90178 0.80874 0.18956 0.19109 0.25164 1.17429 0.81396 0.74500 0.57780 0.92657 0.92411 0.79021 0.14561 0.16154 0.23303 1.17438 0.81388 0.77250 0.32791 0.77969 0.93917 0.84327 0.02193 -0.05052 0.19834 1.17436 0.81389 0.76819 0.33984 0.96665 0.74617 0.85734 -0.05199 0.00922 0.21188 1.17432 0.81397 0.74884 0.56219 0.86732 0.84714 0.91733 0.14492 0.17010 0.24042 1.17437 0.81399 0.74822 0.56508 0.89864 0.82447 0.88987 0.16076 0.17054 0.14226 1.17437 0.81391 0.77060 0.32726 0.82877 0.90691 0.83097 0.03432 0.07789 0.04327 1.17463 0.81398 0.77814 0.62214 0.71333 0.75843 1.01841 0.05760 0.05757 0.20903 1.17439 0.81392 0.77220 0.33816 0.80881 0.81479 0.93617 0.01176 0.14098 0.02626 1.17431 0.81414 0.74547 0.54226 0.87550 0.86059 0.90145 0.07374 0.19965 0.15914 1.17462 0.81398 0.77729 0.62155 0.84165 0.90339 0.74710 0.07070 0.15963 0.09635 0.51172 0.21259 0.50794 0.26106 0.51380 0.24654 0.51456 0.26396 0.51608 0.25473 0.51138 0.22319 0.50849 0.19773 0.50962 0.20903 0.51524 0.22596 0.51408 0.24496 0.51405 0.24394 0.51107 0.23528 0.51467 0.24466 0.51366 0.24926 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 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 -0.216555 -0.259260 -0.262429 -0.210706 -0.261606 -0.259933 -0.233716 -0.660661 -0.027631 0.421239 0.199267 -0.347355 0.171971 0.117047 0.334509 -0.590498 -0.492118 0.179445 0.164457 -0.486542 -0.388203 0.191723 -0.203262 0.162571 -0.346248 -0.206252 0.275688 0.231006 0.239660 0.221479 0.229189 0.265430 0.293777 0.281353 0.258797 0.240966 0.242006 0.253649 0.240669 0.237077 0.00000 2.05854775e+00 -9.29852744e-01 3.36951816e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.2323 -2.3634 0.8564 5.8049 -134.3736 -146.6076 -146.6558 15.2967 0.0522 1.5029 8.1720 -4.0619 -4.1101 15.2967 0.0522 1.5029 -53.6431 -37.7171 8.2155 114.9868 -103.6236 -13.9312 7.0089 -2.4637 5.7514 -21.1353 -7272.5740 -4621.1745 -542.4792 17.5698 -109.5147 46.9602 247.4443 -219.6966 171.8426 -1829.9277 -1496.0792 -810.5339 176.3466 -29.6050 -27.8867 0 -1220.3011025 3.129E-9 6.054E-5 6.0757084,-3.0199373,-3.0557711,11.3726951,0.0388186,1.1173787 C01 [X(C20H14O6)] 2.0585477 -0.9298527 0.3369518 @ -0.000010087 -0.000162546 0.000005500 -0.000097782 -0.000035678 -0.000051172 0.000035113 0.000051247 -0.000022164 0.000211037 0.000062572 0.000038090 0.000087788 0.000002319 0.000085329 0.000037752 0.000089147 -0.000125545 -0.000085157 0.000126745 -0.000116585 0.000046569 -0.000075622 -0.000011761 -0.000134156 0.000013977 -0.000000771 0.000016808 -0.000010901 0.000041032 -0.000002824 -0.000037158 0.000050380 0.000078205 -0.000007957 0.000019531 -0.000047490 -0.000060618 -0.000014873 -0.000159443 0.000024138 -0.000036686 0.000180692 0.000073567 -0.000020689 0.000016458 0.000067209 -0.000001121 -0.000000573 0.000080916 0.000000512 0.000114907 -0.000000745 0.000023606 -0.000054253 -0.000098813 0.000008308 -0.000019041 0.000053870 -0.000001439 -0.000079990 -0.000071993 0.000023580 -0.000111125 0.000055922 -0.000140872 0.000069393 -0.000055046 0.000006247 -0.000052009 -0.000071398 0.000082966 0.000031698 -0.000009628 0.000045515 -0.000057124 -0.000050671 0.000107328 0.000037410 -0.000043757 0.000011546 -0.000008302 0.000014349 0.000007277 -0.000009525 0.000016358 0.000023584 -0.000008574 -0.000005727 -0.000010013 -0.000019597 -0.000003679 0.000005959 -0.000010166 -0.000037658 -0.000000862 0.000027756 -0.000031206 -0.000018346 -0.000009265 -0.000019798 -0.000005963 -0.000010351 0.000028428 -0.000012539 -0.000047177 0.000047721 0.000022098 -0.000041808 0.000044691 0.000001544 -0.000018132 0.000008806 -0.000023431 0.000044886 0.000006402 0.000006482 0.000057479 0.000022214 -0.000001582 336.21039999999977 AuxInfo=1/0/N:21,25,8,20,16,17,12,26,23,15,10,7,13,24,22,18,19,11,9,14,4,1,6,5,2,3/CRV:1.3,2.3,4.3,5.3,6.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1/rA:40OOOO1OOCCC3C3C3CC3C3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s1s7;s10s11;s1s4s9;s11;s10;s13;s2s16;s3s17s18;s15;s15;s5s20;s2s3;s6s22;s21s24;s5s6;s7;s8;s8;s12;s12;s16;s17;s20;s21;s23;s23;s25;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000270045 EM64L-G09RevD.01 17-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C20H14O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 336.21039999999977 0 1 AuxInfo=1/0/N:21,25,8,20,16,17,12,26,23,15,10,7,13,24,22,18,19,11,9,14,4,1,6,5,2,3/CRV:1.3,2.3,4.3,5.3,6.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1/rA:40OOOO1OOCCC3C3C3CC3C3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s1s7;s10s11;s1s4s9;s11;s10;s13;s2s16;s3s17s18;s15;s15;s5s20;s2s3;s6s22;s21s24;s5s6;s7;s8;s8;s12;s12;s16;s17;s20;s21;s23;s23;s25;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17341.inp" -scrdir="/scratch/" chk=000270045-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 000270045 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 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 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 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| 0.000285 0.000081 0.055679 0.013467 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.730647e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2214.4020509197 288 680 288 91 91 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 0 336.21039999999977 AuxInfo=1/0/N:21,25,8,20,16,17,12,26,23,15,10,7,13,24,22,18,19,11,9,14,4,1,6,5,2,3/CRV:1.3,2.3,4.3,5.3,6.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1/rA:40OOOO1OOCCC3C3C3CC3C3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s1s7;s10s11;s1s4s9;s11;s10;s13;s2s16;s3s17s18;s15;s15;s5s20;s2s3;s6s22;s21s24;s5s6;s7;s8;s8;s12;s12;s16;s17;s20;s21;s23;s23;s25;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.514666 0.000000 8.507527 2.405025 0.000000 2.323593 8.851304 8.207522 0.000000 6.704396 9.752691 8.037917 4.523393 0.000000 7.939574 9.757272 7.872109 5.782586 2.397609 0.000000 2.425982 6.167176 6.437357 3.677115 7.058623 8.052849 0.000000 3.725067 5.066194 5.723772 4.860238 7.910711 8.537743 1.536208 0.000000 2.359222 6.482469 6.199946 2.500182 5.598582 6.555856 1.523070 2.513668 0.000000 4.774360 3.762283 4.201448 5.336002 7.490857 7.938725 2.499702 1.523107 2.873806 0.000000 3.705314 5.696118 5.051747 3.208219 5.054067 5.698370 2.536377 2.914964 1.382704 2.534329 0.000000 1.487815 7.581626 7.952548 3.561886 7.669666 8.753755 1.548056 2.600159 2.401396 3.906598 3.704497 0.000000 4.752623 4.205802 3.779021 4.666045 6.150300 6.561609 2.866928 2.547561 2.457266 1.435775 1.491237 4.311694 0.000000 1.435888 7.964845 7.601463 1.246573 5.362261 6.534793 2.450014 3.687531 1.484449 4.319999 2.591222 2.392374 3.893999 0.000000 4.526022 6.515019 5.353267 3.192044 3.768785 4.204313 3.938452 4.365648 2.537937 3.862189 1.494492 4.899269 2.569700 3.155510 0.000000 6.107856 2.520251 3.646534 6.750632 8.614114 8.916622 3.750111 2.550400 4.283770 1.418017 3.841286 5.093779 2.483071 5.731333 5.034092 0.000000 6.093145 3.640692 2.521669 5.690501 6.137748 6.296411 4.256749 3.866805 3.745641 2.481991 2.535132 5.728051 1.432635 5.102929 2.964377 2.877645 0.000000 7.148047 1.411180 2.322276 7.442659 8.565246 8.686029 4.843205 3.815574 5.077771 2.410900 4.299262 6.286994 2.808150 6.558902 5.196784 1.397389 2.449152 0.000000 7.136576 2.322249 1.418668 6.990255 7.444062 7.476772 5.038875 4.320264 4.859779 2.797525 3.790818 6.543871 2.418901 6.294397 4.343736 2.450159 1.390864 1.409930 0.000000 4.722763 7.625225 6.286142 2.926450 2.520444 3.646462 4.625401 5.395203 3.166430 5.006850 2.540245 5.415347 3.725559 3.305624 1.428140 6.200351 4.015303 6.332634 5.396461 0.000000 5.602050 6.512642 5.188344 4.239533 4.179365 3.757016 4.952669 5.029250 3.661762 4.365100 2.520044 5.894626 3.112996 4.281919 1.423478 5.339207 3.141690 5.309427 4.364939 2.467836 0.000000 5.891800 8.530919 6.919017 3.821811 1.419810 2.323534 5.981260 6.681143 4.492678 6.213533 3.789914 6.700213 4.863659 4.474020 2.407926 7.335139 4.894680 7.313213 6.230727 1.391615 2.774747 0.000000 9.302525 1.493117 1.485689 9.298289 9.484955 9.322977 7.056141 6.119192 7.099512 4.668584 6.096237 8.542997 4.678558 8.560097 6.614193 3.684149 3.678667 2.312367 2.314231 7.623009 6.463638 8.339704 0.000000 6.741161 8.534695 6.804826 4.722645 2.321917 1.415179 6.684669 7.125778 5.204449 6.536176 4.298571 7.447169 5.173336 5.318990 2.804605 7.547631 5.012868 7.397972 6.254150 2.457333 2.397291 1.412162 8.230852 0.000000 6.649452 7.609737 6.000094 4.931599 3.646155 2.526253 6.283143 6.440136 4.903684 5.767370 3.840487 7.130470 4.478078 5.274184 2.487771 6.680625 4.278569 6.507330 5.426536 2.889820 1.418928 2.451819 7.351912 1.397054 0.000000 7.842258 10.547315 8.694034 5.580450 1.483527 1.491767 8.234181 8.959832 6.730961 8.483712 6.080165 8.821941 7.111537 6.486735 4.654849 9.557744 6.972805 9.416678 8.228033 3.664577 4.638728 2.303200 10.164470 2.303086 3.673693 0.000000 2.979785 6.112694 6.398854 4.189033 7.233829 8.445098 1.110611 2.171916 2.160679 2.799705 3.003778 2.190102 3.156542 3.037804 4.378057 3.856894 4.379387 4.861722 5.067627 4.875180 5.522785 6.266291 6.978630 7.106465 6.825601 8.515178 0.000000 3.779384 5.545126 6.182106 4.855516 8.078652 8.484899 2.167579 1.111722 2.807857 2.166170 3.188950 2.758544 3.005782 3.764583 4.473242 3.110335 4.305004 4.325237 4.798356 5.607129 4.915421 6.795337 6.584328 7.086360 6.287533 9.004003 3.083144 0.000000 4.308342 5.108821 6.176950 5.766624 8.935003 9.625000 2.192357 1.105192 3.481371 2.172944 3.966829 2.949589 3.445380 4.545743 5.438623 2.665639 4.636864 4.046275 4.836229 6.423489 6.108654 7.735564 6.335684 8.212967 7.524101 10.024108 2.491435 1.783087 0.000000 2.109727 7.729005 8.246407 4.053429 8.244991 9.088843 2.209321 2.673190 2.978484 4.106381 4.137839 1.106815 4.652310 2.973198 5.293636 5.212959 6.082860 6.470574 6.828318 5.979769 6.077118 7.194115 8.760784 7.775958 7.312778 9.282162 3.065600 2.404968 2.962543 0.000000 2.093002 8.070233 8.599147 4.324750 8.419834 9.674982 2.237244 3.242395 3.302794 4.569122 4.605271 1.100820 5.104069 3.226235 5.832780 5.614133 6.485663 6.847574 7.209378 6.233476 6.905935 7.542836 9.099317 8.387854 8.141549 9.644535 2.408586 3.567453 3.258150 1.806102 0.000000 6.469811 2.829813 4.495784 7.420450 9.618294 9.953408 4.116748 2.775002 4.941959 2.192375 4.724940 5.272753 3.478662 6.316728 6.003380 1.093398 3.970987 2.174308 3.444016 7.165445 6.323799 8.340580 4.224350 8.571959 7.683639 10.583910 4.201320 3.275788 2.456876 5.283517 5.654924 0.000000 6.441248 4.489343 2.829771 5.640957 5.310847 5.381905 4.902801 4.747877 4.097081 3.477374 2.766424 6.310973 2.202443 5.280316 2.628399 3.969232 1.091715 3.441157 2.167876 3.470089 2.688916 4.127715 4.216676 4.181260 3.572981 6.069060 5.014807 5.130483 5.597454 6.721473 7.103362 5.062521 0.000000 4.288359 7.930563 6.740903 2.630164 2.827602 4.490888 4.361387 5.379587 3.023679 5.147817 2.782976 5.061628 4.004455 2.983580 2.203379 6.379106 4.450455 6.622638 5.793573 1.090861 3.465531 2.168563 8.018776 3.447366 3.980524 4.199125 4.430244 5.732793 6.324680 5.786636 5.738616 7.283688 4.030862 0.000000 5.841414 5.887413 4.788511 4.838892 5.273122 4.674667 4.917364 4.665350 3.854601 3.935735 2.712340 5.898279 2.891843 4.665896 2.177253 4.763378 2.921921 4.734714 3.935715 3.454108 1.094728 3.869386 5.924012 3.390569 2.169231 5.673854 5.579170 4.424909 5.701810 5.926525 6.933786 5.697540 2.758612 4.366825 0.000000 10.007316 2.122913 2.122443 9.943779 10.030247 9.616205 7.804509 6.764967 7.797381 5.343846 6.743092 9.250148 5.351926 9.240176 7.159972 4.342373 4.337198 3.031945 3.035899 8.238098 6.802889 8.854243 1.103543 8.578938 7.593696 10.580871 7.838683 7.084227 6.999205 9.366320 9.865604 4.808497 4.803746 8.739951 6.156516 0.000000 9.897730 2.122955 2.122057 9.922421 9.950243 9.930154 7.621040 6.781601 7.721827 5.355649 6.763139 9.129965 5.370343 9.179016 7.291927 4.352931 4.354704 3.046425 3.051528 8.174868 7.261350 8.896029 1.103122 8.881547 8.118004 10.682308 7.393845 7.366722 6.915848 9.437952 9.596347 4.814254 4.815504 8.477342 6.825253 1.840513 0.000000 7.539821 7.891591 6.253914 5.883115 4.499373 2.844841 7.120308 7.109902 5.806587 6.385152 4.718305 7.959188 5.175430 6.209019 3.481515 7.169365 4.851659 6.901582 5.830728 3.982314 2.198933 3.448267 7.548175 2.178367 1.092512 4.223246 7.720658 6.854569 8.174759 8.033970 9.001577 8.147795 4.175941 5.072973 2.519306 7.633501 8.367883 0.000000 8.771074 11.031119 9.041463 6.538000 2.117664 2.121182 9.069641 9.793027 7.593410 9.220917 6.885375 9.728735 7.816869 7.414896 5.476441 10.224752 7.530880 9.973335 8.717458 4.450026 5.456536 3.126973 10.526260 3.123226 4.452436 1.100390 9.261994 9.905927 10.838763 10.243188 10.514097 11.275522 6.554989 4.900983 6.478148 10.942172 10.963753 4.913936 0.000000 7.870959 11.334965 9.585099 5.552542 2.122703 2.123576 8.561848 9.351548 7.049646 9.029270 6.557993 8.969969 7.714744 6.591487 5.170076 10.180494 7.730405 10.151409 9.028164 4.187873 5.158350 2.920955 11.037848 2.920637 4.200848 1.106370 8.917672 9.308454 10.423226 9.374200 9.792253 11.170374 6.897106 4.656566 6.164739 11.441126 11.603444 4.689101 1.842876 0.000000 C20H14O6 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 0 336.21039999999977 AuxInfo=1/0/N:21,25,8,20,16,17,12,26,23,15,10,7,13,24,22,18,19,11,9,14,4,1,6,5,2,3/CRV:1.3,2.3,4.3,5.3,6.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1/rA:40OOOO1OOCCC3C3C3CC3C3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s1s7;s10s11;s1s4s9;s11;s10;s13;s2s16;s3s17s18;s15;s15;s5s20;s2s3;s6s22;s21s24;s5s6;s7;s8;s8;s12;s12;s16;s17;s20;s21;s23;s23;s25;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2600051 0.1485458 0.0993721 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= 14260 LenP2D= 45086. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 2.92D-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= 276 276 276 277 277 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1219.98848913588 -1219.91137691026 0.077112225613 -1220.16683346456 -0.255456554296 -1220.14208799276 0.024745471798 -1220.27523306184 -0.133145069084 -1220.29869534629 -0.023462284447 -1220.30029641975 -0.001601073454 -1220.30099293893 -0.000696519182 -1220.30105293926 -0.000060000332 -1220.30105563603 -0.000002696767 -1220.30109883379 -0.000043197759 -1220.30109938482 -0.000000551038 -1220.30109940479 -0.000000019962 -1220.30109971139 -0.000000306605 -1220.30109973105 -0.000000019661 -1220.30109973148 -0.000000000423 -1220.30109973172 -0.000000000244 -1220.30109973171 0.000000000008 -1220.30109973173 -0.000000000017 -1220.30109973 19 1.214739845409e+03 -7.279140548637e+03 2.629697552576e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=878306566. IVT= 271390 IEndB= 271390 NGot= 939524096 MDV= 73286171 LenX= 73286171 LenY= 73202786 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= 939523404 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=878047219. 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= 1.79D-14 1.00D-09 XBig12= 9.26D+02 2.00D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.79D-14 1.00D-09 XBig12= 3.33D+02 3.30D+00. 120 vectors produced by pass 2 Test12= 1.79D-14 1.00D-09 XBig12= 1.58D+00 1.12D-01. 120 vectors produced by pass 3 Test12= 1.79D-14 1.00D-09 XBig12= 2.54D-03 4.67D-03. 110 vectors produced by pass 4 Test12= 1.79D-14 1.00D-09 XBig12= 6.29D-07 5.36D-05. 22 vectors produced by pass 5 Test12= 1.79D-14 1.00D-09 XBig12= 4.50D-11 5.17D-07. 3 vectors produced by pass 6 Test12= 1.79D-14 1.00D-09 XBig12= 5.91D-15 5.86D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 615 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 257.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 342.610 -2.333 292.057 9.637 -6.512 137.377 654.455 -19.494 608.722 38.512 -37.680 267.974 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5127.900S 2018-03-17T15:40:12.000+01:00 -18.82814 -18.82337 -18.81382 -18.81001 -18.79252 -18.74766 -10.03101 -10.01777 -10.01774 -9.98758 -9.98314 -9.97373 -9.96999 -9.96035 -9.94464 -9.93791 -9.93600 -9.93147 -9.92954 -9.92770 -9.92681 -9.92634 -9.92286 -9.91891 -9.91593 -9.91514 -1.04342 -1.03005 -0.99047 -0.96041 -0.94617 -0.92656 -0.81947 -0.79441 -0.77449 -0.73681 -0.71241 -0.69899 -0.69297 -0.68040 -0.65204 -0.64077 -0.61942 -0.59483 -0.58014 -0.57455 -0.56466 -0.55080 -0.53360 -0.50404 -0.48400 -0.47657 -0.47460 -0.46812 -0.46351 -0.45887 -0.45468 -0.45166 -0.44584 -0.41790 -0.41348 -0.41124 -0.40462 -0.40106 -0.39195 -0.38187 -0.37493 -0.37002 -0.36457 -0.35959 -0.35586 -0.35185 -0.34603 -0.33554 -0.33163 -0.33134 -0.33016 -0.32580 -0.31558 -0.30933 -0.30807 -0.30369 -0.29180 -0.28210 -0.24984 -0.24164 -0.23042 -0.22721 -0.20863 -0.19328 -0.18510 -0.10257 -0.05466 -0.04323 -0.03438 -0.01946 0.01199 0.02589 0.03264 0.03694 0.04391 0.05226 0.05852 0.06996 0.07803 0.08699 0.09014 0.09552 0.10271 0.10593 0.10922 0.12242 0.12352 0.12980 0.13535 0.14041 0.14276 0.15196 0.15889 0.16659 0.16808 0.17616 0.17801 0.17947 0.18575 0.19197 0.19877 0.20342 0.21140 0.21715 0.21992 0.22933 0.23294 0.23433 0.23464 0.23871 0.24530 0.24582 0.25470 0.25790 0.26771 0.27209 0.27957 0.28017 0.28860 0.29486 0.30132 0.30338 0.31037 0.32313 0.32564 0.32956 0.33075 0.34117 0.34260 0.35399 0.35547 0.36010 0.36230 0.36737 0.37176 0.37648 0.38560 0.38613 0.38964 0.39779 0.40611 0.40736 0.41447 0.41494 0.41879 0.42926 0.43749 0.44163 0.44508 0.45333 0.46206 0.47189 0.48301 0.48439 0.49937 0.50960 0.51490 0.52504 0.53421 0.54643 0.55510 0.56880 0.57807 0.58047 0.59310 0.59676 0.61016 0.61295 0.62364 0.64104 0.65162 0.66704 0.67772 0.69947 0.72399 0.74239 0.75265 0.75436 0.75966 0.77728 0.78985 0.79728 0.80264 0.80374 0.80958 0.81927 0.82270 0.83173 0.83553 0.84849 0.86002 0.87727 0.88855 0.89706 0.90193 0.92273 0.94252 0.94314 0.95830 0.96467 0.97218 0.98358 0.99030 0.99907 1.01386 1.03594 1.04854 1.06357 1.06871 1.07494 1.08907 1.09538 1.10562 1.12553 1.14780 1.15391 1.16710 1.17314 1.18379 1.19455 1.20614 1.21998 1.25264 1.27817 1.33291 1.34742 1.38487 1.40650 1.45564 1.47747 1.68343 1.73620 1.74345 1.75549 1.75697 1.76723 22.25098 22.38096 22.43984 22.45415 22.46801 22.52496 22.52595 22.55242 22.56246 22.58072 22.61296 22.62724 22.65508 22.67509 22.69764 22.71163 22.71234 22.77745 22.78169 22.78738 41.51134 41.51552 41.52976 41.53736 41.54439 41.57171 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 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 -0.216565 -0.259346 -0.262510 -0.210710 -0.261573 -0.259924 -0.233525 -0.660851 -0.027601 0.421265 0.199126 -0.347324 0.171956 0.117091 0.334669 -0.590454 -0.492165 0.179477 0.164423 -0.486573 -0.388512 0.191700 -0.203026 0.162736 -0.346355 -0.206259 0.275679 0.231060 0.239704 0.221456 0.229169 0.265435 0.293784 0.281401 0.258850 0.240929 0.241938 0.253664 0.240654 0.237104 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 C C C C C C C C C C C C C C C C C C C C -0.216565 -0.259346 -0.262510 -0.210710 -0.261573 -0.259924 0.042154 -0.190086 -0.027601 0.421265 0.199126 0.103301 0.171956 0.117091 0.334669 -0.325019 -0.198381 0.179477 0.164423 -0.205171 -0.129662 0.191700 0.279841 0.162736 -0.092691 0.271499 0.00000 2.06609197e+00 -9.64099757e-01 1.32693962e-01 3.42609562e+02 -2.33322851e+00 2.92056603e+02 9.63693971e+00 -6.51248207e+00 1.37377410e+02 -39.8168 -5.6614 0.0002 0.0006 0.0009 4.4508 6.6080 36.0521 39.3143 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 -39.8050 36.0318 39.3105 45.9276 63.6304 75.1568 102.4746 133.6290 152.2251 163.1469 173.8567 190.1217 221.3805 239.1074 259.9197 269.4403 282.4552 314.0284 337.1161 362.7145 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