Gaussian 09 GINC-KIMIK2024 CBGUSER 000217147 EM64L-G09RevD.01 21-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 298.1888999999998 0 1 AuxInfo=1/0/N:19,22,15,16,13,14,10,18,9,23,8,17,21,20,12,11,7,6,5,2,1,4,3/E:(3,4)(5,6)/CRV:1.3,2.3,8.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:42O1O1OONNNCCCC3C3CCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s8;s1s6s8;s2s5s10;s6;s6;s7s13;s7s14;s5;s17;s17;s3s18;s4s20;s19s21;s3s4;s8;s9;s9;s10;s10;s13;s13;s14;s14;s15;s15;s16;s16;s7;s18;s19;s22;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3590.inp" -scrdir="/scratch/" chk=000217147.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 000217147 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 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 10 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 21 22 23 23 11 12 20 23 21 23 9 12 17 11 13 14 15 16 37 9 10 11 24 25 26 12 27 28 15 29 30 16 31 32 33 34 35 36 18 19 20 38 22 39 21 22 40 41 42 1.2225 1.2096 1.3855 1.4681 1.3932 1.463 1.4948 1.4155 1.4278 1.4023 1.4929 1.4854 1.4959 1.495 1.0266 1.5517 1.5367 1.5308 1.1161 1.1194 1.1086 1.5215 1.1112 1.1055 1.542 1.1136 1.1154 1.5452 1.1072 1.1179 1.1116 1.1129 1.1128 1.1107 1.4269 1.4045 1.3727 1.0948 1.4129 1.0873 1.4277 1.3744 1.0867 1.0979 1.0977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 21 9 9 12 11 11 13 15 15 16 9 9 9 10 10 11 5 5 5 8 8 25 8 8 8 12 12 27 1 1 6 2 2 5 6 6 6 15 15 29 6 6 6 16 16 31 7 7 7 13 13 33 7 7 7 14 14 35 5 5 18 17 17 20 17 17 22 3 3 18 4 4 20 19 19 21 3 3 3 4 4 41 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 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 23 23 12 17 17 13 14 14 16 37 37 10 11 24 11 24 24 8 25 26 25 26 26 12 27 28 27 28 28 6 8 8 5 10 10 15 29 30 29 30 30 16 31 32 31 32 32 13 33 34 33 34 34 14 35 36 35 36 36 18 19 19 20 38 38 22 39 39 18 21 21 20 22 22 21 40 40 4 41 42 41 42 42 106.1286 105.8135 111.9449 120.949 127.0306 117.9543 123.9134 112.1709 111.5091 109.3547 109.3369 105.5118 110.5812 109.0985 112.1596 110.2398 109.1721 105.4406 110.34 110.5165 110.9579 111.4074 108.1878 106.7271 112.457 112.839 109.0994 110.0497 105.6574 119.9512 121.7713 118.1098 125.4454 126.0144 108.5367 111.097 107.6416 109.5766 110.3505 110.3402 107.737 110.8504 111.5681 107.4303 110.5675 109.4105 106.8633 109.7623 113.3683 107.4874 109.7731 109.3016 107.0265 109.1003 107.5515 113.4171 109.4185 110.0935 107.1577 118.7166 119.9066 121.374 115.9457 122.0437 122.0072 121.6979 121.1287 117.1687 127.541 109.8345 122.6243 110.009 128.2992 121.6917 116.6646 121.1175 122.2176 108.2124 107.712 107.6922 108.0313 108.0168 116.9047 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 23 23 20 20 20 23 23 21 21 21 12 12 12 17 17 17 9 9 17 17 9 9 12 12 13 13 14 14 11 11 11 14 14 14 11 11 11 13 13 13 16 16 16 37 37 37 15 15 15 37 37 37 10 10 10 11 11 11 24 24 24 9 9 9 11 11 11 24 24 24 9 9 10 10 24 24 8 8 27 27 28 28 6 6 6 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 5 5 19 19 5 5 18 18 17 17 38 38 17 17 39 39 3 3 18 18 4 4 20 20 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 23 23 23 21 21 23 23 23 9 9 9 9 9 9 12 12 12 12 17 17 17 17 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 21 21 21 21 22 22 22 22 18 21 4 41 42 20 22 3 41 42 8 25 26 8 25 26 2 10 2 10 18 19 18 19 1 8 1 8 15 29 30 15 29 30 16 31 32 16 31 32 13 33 34 13 33 34 14 35 36 14 35 36 5 25 26 5 25 26 5 25 26 12 27 28 12 27 28 12 27 28 1 6 1 6 1 6 2 5 2 5 2 5 7 33 34 7 33 34 7 33 34 7 35 36 7 35 36 7 35 36 20 38 20 38 22 39 22 39 3 21 3 21 21 40 21 40 4 22 4 22 19 40 19 40 179.8947 -0.263 0.4352 -116.1263 116.9691 0.2832 -179.576 -0.4407 115.9138 -116.7643 9.18 -110.6971 129.6887 -173.7663 66.3566 -53.2576 179.5393 -1.1167 2.7047 -177.9513 172.6464 -6.7547 -10.7773 169.8216 -10.2331 174.3894 -160.8759 23.7466 -99.1928 139.8876 22.9904 54.7458 -66.1739 176.9289 96.3492 -27.3468 -144.1578 -55.7705 -179.4665 63.7225 58.3642 -64.7853 177.1437 179.4057 56.2562 -61.8148 -59.144 -177.7342 63.9611 179.8041 61.2139 -57.0908 -13.2458 106.2227 -133.1685 -134.736 -15.2675 105.3413 105.1815 -135.3501 -14.7412 12.7727 -106.8259 133.7708 133.234 13.6354 -105.7679 -104.8886 135.5127 16.1094 6.9286 -177.7827 -110.5479 64.7408 126.967 -57.7443 171.7904 -7.5489 -66.4627 114.198 49.0305 -130.3088 -55.0474 70.1943 -172.7024 64.2644 -170.4939 -53.3906 -176.7861 -51.5444 65.5589 57.0449 174.4613 -68.0207 -178.6873 -61.2709 56.2472 -61.2532 56.1632 173.6812 -179.0452 1.6109 0.3468 -178.9972 178.9047 -1.8994 -0.4802 178.7157 179.8505 0.0266 -0.8053 179.3709 0.2089 179.99 -179.0174 0.7637 -0.0128 179.8573 179.8387 -0.2912 -179.9898 0.2317 0.1657 -179.6128 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 252 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15576 NPrTT= 79941 LenC2= 12441 LenP2D= 39347. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 3.41D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00048 0.00217 0.00342 0.00494 0.00542 0.00731 0.00757 0.00904 0.01013 0.01142 0.01521 0.01726 0.01794 0.01921 0.01973 0.02010 0.02038 0.02068 0.02111 0.02192 0.02246 0.02289 0.02797 0.03521 0.03533 0.04141 0.04274 0.04630 0.04727 0.04829 0.04900 0.05268 0.05369 0.05639 0.05769 0.06070 0.06243 0.06541 0.07280 0.07569 0.08133 0.08255 0.08380 0.08530 0.08599 0.08701 0.08994 0.09159 0.09546 0.09731 0.10416 0.11570 0.11841 0.11943 0.12491 0.14043 0.15859 0.15945 0.15996 0.16287 0.16740 0.20466 0.22302 0.22770 0.23277 0.23760 0.24118 0.24744 0.24794 0.24961 0.25224 0.25781 0.26617 0.26966 0.27246 0.28012 0.28318 0.28920 0.29866 0.30767 0.31360 0.31621 0.31766 0.31889 0.31976 0.32120 0.32260 0.32286 0.32320 0.32427 0.32456 0.32507 0.32714 0.32882 0.32990 0.33113 0.33186 0.33741 0.33887 0.34232 0.34294 0.35063 0.35201 0.35523 0.36604 0.38144 0.39695 0.40626 0.42373 0.43100 0.43332 0.44202 0.44830 0.46754 0.48532 0.50914 0.58838 0.65297 0.81250 0.97109 RFO step: Lambda=-2.98026749D-07. 1 2 0.00057005 0.00000018 0.00009396 0.00009396 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 A81 A82 A83 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 2.40941 2.38708 2.68034 2.80907 2.68092 2.81288 2.80961 2.65263 2.69942 2.62440 2.80560 2.79668 2.79624 2.78922 1.93985 2.92850 2.93678 2.91041 2.08817 2.08940 2.08595 2.89960 2.09188 2.08217 2.91304 2.09380 2.08110 2.92145 2.07867 2.09509 2.11228 2.08761 2.08840 2.11516 2.70761 2.69012 2.63001 2.06012 2.68316 2.06413 2.66517 2.63492 2.06464 2.08719 2.08492 1.84363 1.83735 1.95923 2.10885 2.21209 2.08325 2.21240 1.98572 1.96152 1.97874 1.97622 1.80740 1.94666 1.89387 1.97892 1.90048 1.93113 1.82328 1.94959 1.92413 1.91916 1.94960 1.89800 1.82722 1.94534 2.00043 1.88761 1.92207 1.87852 2.12030 2.10659 2.05596 2.21684 2.18392 1.88216 1.92213 1.90073 1.87910 1.90418 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0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00006 0.00005 0.00002 -0.00005 0.00003 -0.00007 0.00004 0.00002 0.00008 0.00010 0.00011 0.00005 -0.00004 0.00000 -0.00009 0.00004 0.00004 0.00006 -0.00004 -0.00003 0.00000 -0.00004 0.00005 0.00004 0.00006 -0.00003 -0.00004 -0.00003 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00002 -0.00002 -0.00004 0.00001 0.00000 0.00002 -0.00005 0.00003 -0.00001 0.00001 0.00003 0.00004 -0.00002 -0.00003 -0.00003 0.00005 0.00004 0.00003 -0.00005 -0.00004 -0.00004 0.00000 0.00002 -0.00003 0.00002 -0.00004 0.00002 0.00000 0.00004 -0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00005 0.00008 -0.00004 0.00008 -0.00003 -0.00005 0.00053 0.00066 -0.00106 -0.00117 -0.00114 -0.00066 -0.00051 0.00105 0.00117 0.00114 -0.00024 -0.00025 -0.00026 -0.00021 -0.00021 -0.00023 -0.00003 0.00005 -0.00006 0.00002 0.00037 0.00043 0.00040 0.00047 0.00017 0.00010 -0.00007 -0.00014 -0.00026 -0.00031 -0.00027 -0.00005 -0.00010 -0.00006 0.00033 0.00038 0.00038 0.00010 0.00015 0.00015 -0.00007 -0.00007 -0.00008 0.00025 0.00024 0.00024 0.00009 0.00010 0.00009 -0.00022 -0.00021 -0.00022 0.00032 0.00030 0.00034 0.00042 0.00040 0.00043 0.00039 0.00037 0.00041 -0.00030 -0.00030 -0.00032 -0.00036 -0.00037 -0.00039 -0.00035 -0.00035 -0.00037 0.00011 0.00018 0.00013 0.00020 0.00011 0.00018 0.00023 0.00016 0.00030 0.00023 0.00026 0.00018 0.00006 0.00009 0.00002 0.00010 0.00013 0.00006 0.00005 0.00008 0.00001 -0.00013 -0.00008 -0.00017 -0.00015 -0.00010 -0.00019 -0.00017 -0.00012 -0.00021 0.00006 -0.00001 -0.00001 -0.00008 -0.00004 -0.00001 0.00002 0.00005 0.00016 0.00000 0.00023 0.00007 -0.00002 -0.00002 -0.00006 -0.00005 0.00000 -0.00014 0.00013 -0.00001 -0.00015 -0.00015 0.00002 0.00001 2.40939 2.38710 2.68036 2.80911 2.68092 2.81294 2.80959 2.65267 2.69942 2.62445 2.80561 2.79669 2.79615 2.78915 1.93982 2.92851 2.93678 2.91043 2.08815 2.08939 2.08595 2.89962 2.09187 2.08217 2.91300 2.09381 2.08109 2.92142 2.07867 2.09510 2.11229 2.08761 2.08840 2.11519 2.70765 2.69012 2.63000 2.06013 2.68318 2.06412 2.66516 2.63490 2.06465 2.08718 2.08493 1.84369 1.83740 1.95925 2.10880 2.21212 2.08317 2.21244 1.98574 1.96160 1.97884 1.97633 1.80745 1.94662 1.89387 1.97883 1.90052 1.93117 1.82334 1.94955 1.92410 1.91916 1.94956 1.89805 1.82727 1.94540 2.00040 1.88757 1.92203 1.87851 2.12028 2.10661 2.05597 2.21685 2.18391 1.88216 1.92215 1.90074 1.87910 1.90421 1.94976 1.90719 1.92166 1.93276 1.90280 1.92077 1.89343 1.89163 1.90331 1.96976 1.90474 1.89356 1.90424 1.88734 1.90021 1.90754 1.97233 1.90462 1.88997 1.88824 2.10230 2.08064 2.10024 2.03470 2.10926 2.13908 2.12167 2.10107 2.06027 2.20929 1.92497 2.14890 1.93361 2.23655 2.11303 2.04781 2.11400 2.12136 1.88367 1.90230 1.90200 1.90152 1.90163 1.97082 3.11911 -0.03041 0.04875 -2.01395 2.11141 0.03084 -3.11330 -0.04876 2.01443 -2.11166 0.27978 -1.79410 2.37670 -2.93968 1.26963 -0.84275 3.12685 0.00923 0.06872 -3.04891 3.02712 -0.10926 -0.20444 2.94237 0.02794 -3.08622 3.10015 -0.01401 -2.25019 1.94554 -0.12049 0.95212 -1.13533 3.08183 2.25271 0.12449 -1.95523 -0.95496 -3.08318 1.12029 1.05061 -1.05508 3.12929 -2.96343 1.21406 -0.88476 -1.05201 -3.13096 1.04865 2.96075 0.88181 -1.22177 -0.44081 1.65357 -2.52060 -2.57490 -0.48051 1.62851 1.57668 -2.61212 -0.50310 0.44774 -1.58885 2.55534 2.56023 0.52364 -1.61535 -1.56502 2.68157 0.54258 0.30665 -2.86215 -1.72550 1.38888 2.41662 -0.75219 2.87115 -0.29384 -1.33597 1.78223 0.71236 -2.45263 -0.96195 1.18984 -3.04093 1.12340 -3.00800 -0.95558 -3.04924 -0.89745 1.15496 0.96963 3.05040 -1.18111 3.10495 -1.09747 0.95420 -1.11134 0.96943 3.02110 -3.13251 0.02635 0.00380 -3.12052 3.13011 -0.03218 -0.00628 3.11462 3.13471 0.00199 -0.02448 3.12598 0.00273 3.13896 -3.11864 0.01760 -0.00034 -3.13959 3.13366 -0.00559 -3.13575 0.01122 0.00306 -3.13316 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000014 0.003212 0.000570 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.126858e-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 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 10 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 21 22 23 23 11 12 20 23 21 23 9 12 17 11 13 14 15 16 37 9 10 11 24 25 26 12 27 28 15 29 30 16 31 32 33 34 35 36 18 19 20 38 22 39 21 22 40 41 42 1.275 1.2632 1.4184 1.4865 1.4187 1.4885 1.4868 1.4037 1.4285 1.3888 1.4847 1.4799 1.4797 1.476 1.0265 1.5497 1.5541 1.5401 1.105 1.1057 1.1038 1.5344 1.107 1.1018 1.5415 1.108 1.1013 1.546 1.1 1.1087 1.1178 1.1047 1.1051 1.1193 1.4328 1.4235 1.3917 1.0902 1.4199 1.0923 1.4103 1.3943 1.0926 1.1045 1.1033 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A81 A82 A83 20 21 9 9 12 11 11 13 15 15 16 9 9 9 10 10 11 5 5 5 8 8 25 8 8 8 12 12 27 1 1 6 2 2 5 6 6 6 15 15 29 6 6 6 16 16 31 7 7 7 13 13 33 7 7 7 14 14 35 5 5 18 17 17 20 17 17 22 3 3 18 4 4 20 19 19 21 3 3 3 4 4 41 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 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 23 23 12 17 17 13 14 14 16 37 37 10 11 24 11 24 24 8 25 26 25 26 26 12 27 28 27 28 28 6 8 8 5 10 10 15 29 30 29 30 30 16 31 32 31 32 32 13 33 34 33 34 34 14 35 36 35 36 36 18 19 19 20 38 38 22 39 39 18 21 21 20 22 22 21 40 40 4 41 42 41 42 42 105.6324 105.2723 112.2557 120.8282 126.7436 119.3612 126.761 113.7734 112.3866 113.3732 113.2292 103.5565 111.5357 108.5105 113.3835 108.8896 110.6459 104.4663 111.7033 110.2444 109.9597 111.7037 108.7474 104.6921 111.4597 114.6161 108.1522 110.1263 107.6311 121.4842 120.6987 117.7981 127.0158 125.1293 107.8398 110.1299 108.904 107.6645 109.1018 111.714 109.2763 110.1028 110.739 109.0211 110.0545 108.4843 108.383 109.051 112.8575 109.131 108.494 109.107 108.1383 108.871 109.2915 113.0044 109.1296 108.2892 108.1902 120.4528 119.2103 120.3362 116.5787 120.8539 122.5595 121.5626 120.3799 118.0472 126.5827 110.2927 123.123 110.7872 128.1446 121.068 117.3302 121.1237 121.5454 107.9293 108.9887 108.9789 108.9447 108.9569 112.9223 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 23 23 20 20 20 23 23 21 21 21 12 12 12 17 17 17 9 9 17 17 9 9 12 12 13 13 14 14 11 11 11 14 14 14 11 11 11 13 13 13 16 16 16 37 37 37 15 15 15 37 37 37 10 10 10 11 11 11 24 24 24 9 9 9 11 11 11 24 24 24 9 9 10 10 24 24 8 8 27 27 28 28 6 6 6 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 5 5 19 19 5 5 18 18 17 17 38 38 17 17 39 39 3 3 18 18 4 4 20 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 20 20 23 23 23 21 21 23 23 23 9 9 9 9 9 9 12 12 12 12 17 17 17 17 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 21 21 21 21 22 22 22 18 21 4 41 42 20 22 3 41 42 8 25 26 8 25 26 2 10 2 10 18 19 18 19 1 8 1 8 15 29 30 15 29 30 16 31 32 16 31 32 13 33 34 13 33 34 14 35 36 14 35 36 5 25 26 5 25 26 5 25 26 12 27 28 12 27 28 12 27 28 1 6 1 6 1 6 2 5 2 5 2 5 7 33 34 7 33 34 7 33 34 7 35 36 7 35 36 7 35 36 20 38 20 38 22 39 22 39 3 21 3 21 21 40 21 40 4 22 4 22 19 40 19 178.6815 -1.78 2.8535 -115.3238 121.0399 1.8047 -178.3502 -2.8541 115.3515 -121.0546 16.0438 -102.78 136.19 -168.4194 72.7568 -48.2731 179.157 0.5259 3.9406 -174.6905 173.42 -6.2847 -11.7366 168.5587 1.5909 -176.833 177.6293 -0.7946 -128.9117 111.489 -6.8879 54.5558 -65.0436 176.5795 129.0518 7.1107 -112.0479 -54.7208 -176.6619 64.1795 60.1999 -60.4475 179.2996 -169.8063 69.5463 -50.7066 -60.2809 -179.3961 60.0779 169.6515 50.5362 -69.9898 -25.275 94.7256 -144.4387 -147.5546 -27.554 93.2817 90.3145 -149.6849 -28.8492 25.6707 -91.0174 146.4288 146.7115 30.0234 -92.5304 -89.6493 153.6627 31.1089 17.5637 -163.9994 -98.8713 79.5656 138.4557 -43.1074 164.4912 -16.8453 -76.5628 102.1007 40.8005 -140.536 -55.1188 68.168 -174.2335 64.3604 -172.3528 -54.7543 -174.7119 -51.4251 66.1734 55.5629 174.7792 -67.6633 177.909 -62.8747 54.6828 -63.6654 55.5509 173.1084 -179.4831 1.5106 0.2183 -178.788 179.3444 -1.843 -0.3607 178.4519 179.5968 0.1136 -1.4154 179.1015 0.1576 179.8505 -178.6817 1.0112 -0.0197 -179.8775 179.5378 -0.32 -179.6567 0.6517 0.1742 -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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 298.1888999999998 AuxInfo=1/0/N:19,22,15,16,13,14,10,18,9,23,8,17,21,20,12,11,7,6,5,2,1,4,3/E:(3,4)(5,6)/CRV:1.3,2.3,8.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:42O1O1OONNNCCCC3C3CCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s8;s1s6s8;s2s5s10;s6;s6;s7s13;s7s14;s5;s17;s17;s3s18;s4s20;s19s21;s3s4;s8;s9;s9;s10;s10;s13;s13;s14;s14;s15;s15;s16;s16;s7;s18;s19;s22;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.370675 0.000000 8.636235 4.886893 0.000000 8.790968 6.414570 2.374509 0.000000 3.938061 2.335058 4.920932 5.570846 0.000000 2.274368 5.523456 9.683859 10.253684 4.806635 0.000000 4.593822 8.136546 12.250836 12.697827 7.353549 2.891076 0.000000 2.410159 3.623354 7.323125 7.893914 2.424291 2.516489 4.932527 0.000000 2.755258 3.575511 6.235035 6.502205 1.494757 3.836968 6.205051 1.551720 0.000000 3.424811 2.437666 6.870675 7.877916 2.384900 3.119662 5.707270 1.536666 2.458572 0.000000 1.222530 4.791679 8.529328 8.939936 3.636727 1.402276 3.994996 1.530844 2.534052 2.545470 0.000000 4.252459 1.209591 5.359359 6.491919 1.415470 4.529104 7.151939 2.453985 2.412313 1.521474 3.670956 0.000000 2.733000 6.871497 10.933458 11.362433 6.079298 1.492931 2.485011 3.883053 5.007269 4.531561 2.481522 5.888813 0.000000 3.630796 5.763220 10.130273 10.875691 5.345170 1.485419 2.476725 3.001983 4.511280 3.384475 2.548957 4.877125 2.471648 0.000000 3.620212 7.988099 11.892096 12.168943 6.979632 2.502795 1.495860 4.661942 5.735106 5.573841 3.390012 6.935442 1.542024 2.912362 0.000000 4.325718 7.048949 11.142632 11.696824 6.335078 2.495572 1.494954 3.943611 5.289657 4.681005 3.427948 6.089240 2.916196 1.545166 2.472310 0.000000 5.014219 2.981256 3.707405 4.144217 1.427815 6.169169 8.682755 3.789348 2.543251 3.778755 4.921974 2.544898 7.375054 6.752191 8.242047 7.672845 0.000000 6.260418 2.813910 2.474151 3.615316 2.456153 7.214528 9.783913 4.853730 3.833849 4.455393 6.071765 2.976761 8.482441 7.678352 9.432708 8.701574 1.426944 0.000000 5.161367 4.363022 4.127862 3.714726 2.451704 6.684993 9.050260 4.407992 2.901237 4.795354 5.327596 3.788228 7.742230 7.401438 8.472042 8.142337 1.404470 2.468898 0.000000 7.329083 4.133551 1.385480 2.310978 3.680446 8.472733 11.015559 6.093865 4.913635 5.809056 7.264879 4.343641 9.694047 8.984335 10.608124 9.947289 2.373678 1.372669 2.758945 0.000000 7.434168 5.237130 2.302199 1.393247 4.195400 8.862318 11.311616 6.503598 5.112405 6.528476 7.551268 5.185741 9.981929 9.489672 10.790923 10.318573 2.767863 2.456740 2.372404 1.427678 0.000000 6.488720 5.361634 3.602529 2.490757 3.758271 8.091368 10.430830 5.816275 4.310700 6.136161 6.725680 4.997943 9.117356 8.809656 9.827804 9.523003 2.460511 2.889821 1.412888 2.447264 1.374444 0.000000 9.480341 6.253580 1.468067 1.463042 5.950476 10.737049 13.263565 8.356915 7.112756 8.081161 9.501808 6.598638 11.927271 11.260508 12.826211 12.191466 4.594938 3.627513 4.589968 2.281410 2.278721 3.629216 0.000000 3.156932 4.182238 7.767147 8.327543 3.056559 2.791606 4.619276 1.116060 2.187853 2.189418 2.170540 3.094589 4.171340 2.779047 4.631832 3.414312 4.331918 5.352056 4.904058 6.562677 6.959100 6.270662 8.790238 0.000000 2.240389 4.206565 6.552070 6.577427 2.156478 3.940301 6.367690 2.214343 1.119353 3.119925 2.541149 3.101775 4.852717 4.923336 5.641458 5.684995 2.902543 4.255353 2.922817 5.201921 5.215862 4.270358 7.310689 3.023759 0.000000 3.387120 4.316020 6.381485 6.406908 2.150539 4.422084 6.406892 2.211915 1.108594 3.309526 3.181875 3.218992 5.552387 4.931633 6.018084 5.429417 2.812132 4.127401 2.837453 5.045703 5.059835 4.145581 7.131623 2.337011 1.804601 0.000000 3.321961 2.824910 7.381800 8.427292 3.084070 2.941335 5.692607 2.213758 3.134520 1.111227 2.584393 2.157807 4.169809 3.437346 5.432776 4.889451 4.404422 5.027268 5.393279 6.361674 7.095762 6.714521 8.602336 3.032339 3.471898 4.123415 0.000000 4.267446 2.743034 7.351191 8.537235 3.194872 3.406384 5.631733 2.214057 3.323995 1.105451 3.209460 2.165674 4.859316 3.180055 5.784923 4.463089 4.527432 5.028726 5.619938 6.393029 7.221079 6.924270 8.629734 2.369755 4.120937 3.976164 1.766324 0.000000 3.626821 7.184850 11.494948 12.086159 6.723403 2.115788 2.779381 4.582755 5.811241 4.919621 3.295437 6.327055 1.113572 2.748767 2.193673 3.346896 8.057016 9.059771 8.546678 10.314489 10.708956 9.927647 12.558895 4.895624 5.693655 6.450517 4.378814 5.123413 0.000000 2.303564 6.988964 10.769139 11.050487 6.029347 2.142182 3.456501 4.094789 4.937377 4.799415 2.571512 5.989143 1.115421 3.431520 2.194933 3.916789 7.216319 8.370595 7.455740 9.508569 9.696350 8.779122 11.684138 4.591906 4.537029 5.535439 4.353799 5.342820 1.800282 0.000000 3.937310 4.989093 9.352668 10.217442 4.723429 2.154422 3.445385 2.564588 4.084570 2.742642 2.727719 4.163644 3.442346 1.107200 3.930437 2.194420 6.120528 6.941675 6.885588 8.259577 8.850073 8.271920 10.521770 2.158235 4.720013 4.466801 3.070159 2.304996 3.751301 4.279963 0.000000 4.369376 6.136739 10.745278 11.646067 6.076390 2.109721 2.731801 3.863088 5.398462 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0.16365 0.14603 1.17434 0.81411 0.76199 0.29846 0.81694 0.93585 0.83535 -0.10896 -0.20972 0.20090 1.17423 0.81405 0.74066 0.58131 0.89196 0.96131 0.81487 0.05179 0.19418 0.23198 1.17427 0.81413 0.74340 0.54496 0.92732 0.90834 0.81739 0.05292 0.10883 0.26683 1.17434 0.81387 0.77245 0.30668 0.86933 0.85928 0.85242 -0.07774 0.02835 0.20329 1.17433 0.81395 0.77247 0.29669 0.76997 0.94656 0.86781 -0.03410 0.03079 0.20011 1.17428 0.81412 0.74370 0.53892 0.90926 0.93794 0.80828 0.04588 0.14736 0.24460 1.17458 0.81396 0.77897 0.60767 0.82830 0.66938 1.01522 0.05591 0.06072 0.21334 0.51199 0.23278 0.50092 0.21431 0.51404 0.25915 0.50383 0.23114 0.50952 0.24947 0.50953 0.26150 0.50102 0.24647 0.51523 0.26809 0.50706 0.25756 0.51326 0.27462 0.51159 0.26575 0.51168 0.26636 0.51388 0.29423 0.51047 0.22155 0.49708 0.17730 0.52022 0.22300 0.51409 0.23302 0.51722 0.24526 0.51739 0.24592 -4.0947 -1.2039 -3.4186 5.4683 -107.3052 -143.2922 -133.1891 -0.8614 7.7948 -0.2801 20.6237 -15.3634 -5.2603 -0.8614 7.7948 -0.2801 94.6564 -17.3617 14.4275 -16.3098 -10.6195 -36.1644 -7.8663 5.4368 -13.8353 -12.3513 -12321.1836 -1285.5799 -501.0868 490.0568 461.1479 -254.8571 -40.1779 212.7322 -36.7930 -2535.9364 -2218.7481 -300.1614 -44.5419 61.9519 -42.1544 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298.1888999999998 AuxInfo=1/0/N:19,22,15,16,13,14,10,18,9,23,8,17,21,20,12,11,7,6,5,2,1,4,3/E:(3,4)(5,6)/CRV:1.3,2.3,8.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:42O1O1OONNNCCCC3C3CCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s8;s1s6s8;s2s5s10;s6;s6;s7s13;s7s14;s5;s17;s17;s3s18;s4s20;s19s21;s3s4;s8;s9;s9;s10;s10;s13;s13;s14;s14;s15;s15;s16;s16;s7;s18;s19;s22;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.548470 0.000000 8.879863 4.971027 0.000000 9.019378 6.516500 2.405755 0.000000 4.061269 2.387688 4.985279 5.636746 0.000000 2.324620 5.761666 9.846566 10.356387 4.876441 0.000000 4.910849 8.211910 12.391120 12.915918 7.509845 2.845687 0.000000 2.450022 3.656683 7.352720 7.921231 2.400670 2.509108 5.115847 0.000000 2.807768 3.622756 6.284195 6.546811 1.486780 3.819797 6.450649 1.549694 0.000000 3.406304 2.486091 6.949492 7.941552 2.375812 3.282503 5.824604 1.554076 2.438391 0.000000 1.275005 4.952057 8.693427 9.080736 3.713270 1.388771 4.176684 1.540122 2.554556 2.585920 0.000000 4.361584 1.263190 5.425767 6.554775 1.403712 4.693195 7.253952 2.445221 2.400373 1.534400 3.772857 0.000000 2.790464 7.081894 11.151696 11.545472 6.171231 1.484658 2.460665 3.884297 5.024052 4.601477 2.480888 6.027045 0.000000 3.716158 5.774317 10.097026 10.843611 5.304801 1.479938 2.458584 2.997995 4.502954 3.456362 2.564956 4.874407 2.483122 0.000000 3.994864 8.232608 12.197248 12.509818 7.229581 2.481073 1.479709 4.867142 6.005453 5.758186 3.609645 7.160136 1.541512 2.911510 0.000000 4.682681 7.154646 11.253079 11.872572 6.515299 2.480518 1.475993 4.203297 5.582318 4.905032 3.668830 6.234498 2.913107 1.545965 2.455951 0.000000 5.170558 3.022725 3.760546 4.208763 1.428472 6.231079 8.847076 3.762137 2.535315 3.770549 5.006780 2.531809 7.485878 6.691859 8.513974 7.833709 0.000000 6.450986 2.878987 2.510317 3.655354 2.483575 7.337923 9.912655 4.850183 3.846441 4.495105 6.194711 3.006119 8.646087 7.629938 9.702256 8.820290 1.432807 0.000000 5.303234 4.421653 4.179559 3.767143 2.460039 6.697401 9.278547 4.384190 2.888617 4.782933 5.391281 3.785206 7.826634 7.347139 8.775299 8.355337 1.423550 2.477861 0.000000 7.536402 4.216036 1.418377 2.328502 3.722423 8.593302 11.169140 6.101033 4.935336 5.861784 7.396386 4.389676 9.870430 8.940074 10.901717 10.077506 2.402978 1.391742 2.774556 0.000000 7.634517 5.309097 2.321297 1.418680 4.233234 8.939406 11.514227 6.506265 5.132854 6.560180 7.665947 5.216009 10.134143 9.440374 11.109280 10.487645 2.805278 2.463975 2.403765 1.410349 0.000000 6.646245 5.422277 3.639765 2.529899 3.773146 8.108508 10.660784 5.797046 4.305671 6.133869 6.798531 5.002990 9.216765 8.748772 10.140722 9.721967 2.481627 2.890555 1.419865 2.441906 1.394337 0.000000 9.731582 6.353185 1.486496 1.488514 6.027864 10.889001 13.450306 8.398974 7.173126 8.165259 9.670099 6.674583 12.147961 11.239412 13.163603 12.340206 4.665782 3.675719 4.655357 2.314682 2.311020 3.681284 0.000000 3.260054 4.025078 7.581422 8.180355 2.889421 2.714149 4.853106 1.105013 2.170237 2.179020 2.189325 2.927717 4.165614 2.751206 4.842763 3.712076 4.143981 5.147613 4.764873 6.372852 6.794610 6.123783 8.634378 0.000000 2.316953 4.207519 6.651433 6.703916 2.156112 3.974022 6.702043 2.189484 1.105664 2.978542 2.589377 3.037316 4.933548 4.950576 6.032602 6.047212 2.952574 4.304860 3.007018 5.277754 5.317856 4.363895 7.433201 3.040916 0.000000 3.345433 4.388851 6.394089 6.388654 2.136526 4.256941 6.626897 2.210248 1.103838 3.353761 3.104702 3.234812 5.434880 4.873276 6.186187 5.704133 2.765900 4.110360 2.746556 5.022721 5.019996 4.064701 7.147292 2.365887 1.795958 0.000000 3.214382 2.908723 7.392372 8.364200 2.968858 3.361914 5.987731 2.213434 2.962976 1.106975 2.672882 2.153628 4.434653 3.779911 5.779001 5.302418 4.278138 4.990993 5.221763 6.321933 6.997123 6.553387 8.588447 3.074514 3.118210 4.006466 0.000000 4.186173 2.737003 7.475237 8.671450 3.237678 3.433982 5.584234 2.248488 3.381488 1.101836 3.164432 2.175295 4.767907 3.138107 5.793077 4.565857 4.577913 5.113359 5.684413 6.501768 7.322057 7.001314 8.773119 2.433869 4.030433 4.152581 1.782779 0.000000 3.459309 7.242362 11.584304 12.138583 6.659719 2.120790 2.735568 4.441331 5.671055 4.818075 3.141140 6.309194 1.107991 2.773040 2.172962 3.337130 8.018792 9.084844 8.485459 10.357207 10.724614 9.887596 12.649916 4.793520 5.564182 6.225496 4.476868 4.857786 0.000000 2.276609 7.279647 11.064315 11.276162 6.136391 2.099825 3.430339 4.044519 4.898656 4.864185 2.508603 6.168953 1.101268 3.406904 2.201181 3.890505 7.355429 8.591592 7.538045 9.741736 9.884888 8.885560 11.970278 4.511846 4.578862 5.304652 4.585106 5.254230 1.801684 0.000000 3.973277 4.994635 9.236888 10.078171 4.619989 2.133800 3.415464 2.523391 4.010734 2.889008 2.705163 4.147317 3.433025 1.099983 3.900735 2.183173 5.974478 6.818101 6.727691 8.128458 8.696201 8.099693 10.406724 2.016628 4.670163 4.342064 3.499031 2.448068 3.776469 4.222774 0.000000 4.280468 5.918279 10.536993 11.453728 5.838760 2.118700 2.719057 3.662760 5.203216 3.695345 3.217737 5.176537 2.767047 1.108675 3.322619 2.169327 7.259538 8.089556 8.035637 9.444869 10.052633 9.443681 11.751371 3.577388 5.590082 5.727010 3.809977 3.193373 2.595464 3.756621 1.791179 0.000000 3.909609 8.380758 11.995301 12.123554 7.095734 2.785953 2.173449 4.820732 5.764473 5.957084 3.627177 7.232644 2.172278 3.349938 1.117768 2.769035 8.283296 9.540829 8.390385 10.662672 10.749252 9.704909 12.871673 4.715001 5.792941 5.759359 6.097362 6.106864 3.085672 2.474699 4.152299 4.032700 0.000000 4.692898 9.172457 13.173247 13.444320 8.192655 3.428698 2.116927 5.858418 6.951938 6.686993 4.505285 8.112816 2.170600 3.896898 1.104715 3.402817 9.469845 10.674757 9.689791 11.867479 12.046276 11.044770 14.124513 5.913081 6.868742 7.160683 6.586742 6.732838 2.461270 2.571427 4.935024 4.114695 1.799618 0.000000 5.680637 7.457207 11.637287 12.408717 7.086513 3.428208 2.116051 4.894745 6.314813 5.391868 4.585841 6.670156 3.901278 2.175109 3.405354 1.105134 8.398026 9.264642 9.026663 10.538886 11.044427 10.374678 12.780594 4.280873 6.888887 6.433713 5.856986 4.845624 4.134978 4.929648 2.529181 2.461627 3.777674 4.221154 0.000000 4.644474 7.245639 10.962733 11.414329 6.309667 2.779661 2.173164 4.095453 5.285049 5.073656 3.682717 6.247867 3.345939 2.174596 2.768122 1.119295 7.528024 8.574785 7.913669 9.754929 10.055721 9.230380 11.965434 3.448302 5.801461 5.195554 5.611424 4.869795 4.040469 4.127581 2.469904 3.083918 2.611591 3.776511 1.801788 0.000000 5.835262 9.143350 13.257845 13.746225 8.418868 3.840739 1.026522 6.039566 7.339652 6.791359 5.136824 8.193367 3.380275 3.378375 2.109142 2.104157 9.730512 10.799250 10.122282 12.037550 12.356372 11.483735 14.300646 5.682172 7.614682 7.424607 6.998170 6.508682 3.632837 4.261484 4.240226 3.615887 2.580338 2.406150 2.402387 2.580820 0.000000 6.704636 2.156985 2.832451 4.508596 2.732071 7.328177 9.841233 4.906551 4.210291 4.238788 6.304530 2.708677 8.673846 7.462187 9.757816 8.712531 2.200808 1.090170 3.468947 2.181397 3.459385 3.980630 4.223163 5.170815 4.759287 4.626824 4.733105 4.676392 9.005302 8.728155 6.608427 7.800549 9.706502 10.736208 9.058182 8.576784 10.737214 0.000000 4.589611 4.951129 5.269916 4.672562 2.690587 6.144989 8.676679 4.054181 2.511545 4.757861 4.822038 4.080494 7.163389 6.938646 8.055325 7.858085 2.189141 3.469130 1.092289 3.866644 3.387450 2.160457 5.682439 4.473214 2.419865 2.209093 5.148092 5.719348 7.899376 6.788624 6.439160 7.696788 7.597344 8.930298 8.620344 7.366755 9.497460 4.376140 0.000000 7.035762 6.460268 4.496255 2.848194 4.652631 8.638717 11.129888 6.464493 4.931594 6.969377 7.318290 5.952643 9.653014 9.373289 10.512722 10.258788 3.473668 3.983105 2.193943 3.439795 2.175285 1.092560 4.231638 6.785638 4.857452 4.555909 7.356513 7.876163 10.387238 9.233987 8.787708 10.126378 9.988891 11.376190 10.967589 9.696597 11.918708 5.073153 2.498410 0.000000 10.245980 6.840945 2.120853 2.122046 6.655390 11.511060 14.151711 9.052010 7.819593 8.725072 10.263993 7.233822 12.723489 11.921721 13.815914 13.090515 5.318455 4.315605 5.307805 3.023437 3.020022 4.321795 1.104493 9.386183 7.968412 7.892538 9.031987 9.363184 13.174156 12.498979 11.128011 12.378145 13.563039 14.743581 13.555821 12.767524 15.033975 4.786659 6.309597 4.798474 0.000000 10.502556 6.993250 2.119827 2.121303 6.714536 11.537651 13.999348 9.033028 7.849330 8.835546 10.363414 7.344374 12.841859 11.795630 13.783654 12.825928 5.377748 4.364953 5.369760 3.063603 3.060435 4.374688 1.103291 9.151894 8.209098 7.724254 9.351359 9.366790 13.373265 12.714703 10.909225 12.336420 13.459244 14.775839 13.208113 12.404504 14.812135 4.836403 6.381456 4.849409 1.840213 0.000000 0.8675464 0.0879390 0.0836999 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= 254 254 254 254 254 MxSgAt= 42 MxSgA2= 42. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15576 NPrTT= 79941 LenC2= 12358 LenP2D= 38979. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 3.66D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 252 252 252 252 252 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1084.47302937060 -1084.35782712773 0.115202242869 -1084.73208572497 -0.374258597245 -1084.76205320936 -0.029967484390 -1084.84917775249 -0.087124543127 -1084.85438255003 -0.005204797545 -1084.85508565413 -0.000703104094 -1084.85514941374 -0.000063759617 -1084.85515824897 -0.000008835230 -1084.85494988103 0.000208367948 -1084.85494944441 0.000000436612 -1084.85495033212 -0.000000887704 -1084.85495055696 -0.000000224845 -1084.85495060525 -0.000000048288 -1084.85495060808 -0.000000002834 -1084.85495060832 -0.000000000230 -1084.85495060834 -0.000000000025 -1084.85495060830 0.000000000044 -1084.85495061 18 1.080436612058e+03 -6.291548993419e+03 2.246885522236e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644823. IVT= 237322 IEndB= 237322 NGot= 939524096 MDV= 289611694 LenX= 289611694 LenY= 289539429 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.61098645e+00 -4.73650606e-01 -1.34496939e+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 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.017859616 -0.060601433 0.030984561 0.038614128 0.063547410 0.024549894 0.006709921 0.016751838 0.003107665 0.010165446 -0.012380577 -0.003170762 -0.014052387 -0.005584163 -0.002799607 -0.002940067 -0.002581088 -0.011247701 0.010955154 -0.002994773 -0.001097831 -0.001437549 -0.002446540 -0.010095454 0.008748232 -0.004407230 0.004105037 -0.007886215 0.007856183 0.004946384 -0.021844576 0.046525997 -0.019790035 -0.027494895 -0.058540655 -0.025397766 0.001583847 -0.000114211 0.010914751 -0.001293630 0.007939341 0.005065503 -0.008837716 0.001938118 0.003980098 -0.010468083 0.007621844 0.001779674 -0.013505102 0.012071912 0.003235096 -0.004073985 0.009762635 0.001847211 -0.003919334 -0.009049188 -0.002053193 -0.001159010 -0.023500943 -0.004736512 -0.004866142 0.016837211 0.003868853 -0.004253174 -0.006237677 -0.001112905 0.005820701 0.002718872 0.000367130 0.003135105 -0.000589778 0.006019867 -0.002421938 0.006465066 -0.005410056 0.001238617 0.001044551 0.001995449 0.002394342 -0.001019136 -0.002588876 0.002760986 0.000432060 0.000626392 0.000523946 -0.002280814 -0.004648247 -0.000758783 0.006848361 -0.007040699 -0.001869048 -0.003537520 0.002140626 0.001563815 -0.004541603 -0.005229523 0.003770869 -0.000103783 -0.001514732 0.003977743 0.001766901 -0.000546421 0.002666090 -0.001745760 0.002377050 0.004283820 -0.003492189 -0.000434371 -0.005880928 0.000735440 -0.001366324 -0.000444968 -0.004432568 -0.000838695 -0.004092938 -0.000894047 -0.000247583 0.001319148 -0.003479644 -0.000728021 0.007668091 0.001967014 -0.000548725 0.007740851 0.001724566 0.000732794 0.063547410 0.013541679 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1084.79004194671 -1084.48412659539 0.305915351313 -1084.85979378625 -0.375667190857 -1084.86154646933 -0.001752683082 -1084.87077061057 -0.009224141234 -1084.87126724054 -0.000496629974 -1084.87140647936 -0.000139238819 -1084.87141231949 -0.000005840131 -1084.87151041823 -0.000098098741 -1084.87150838265 0.000002035579 -1084.87151117151 -0.000002788856 -1084.87151129290 -0.000000121390 -1084.87151137461 -0.000000081707 -1084.87151137970 -0.000000005092 -1084.87151137986 -0.000000000163 -1084.87151137992 -0.000000000060 -1084.87151137994 -0.000000000023 -1084.87151138 17 1.079822142001e+03 -6.250772274488e+03 2.226847714783e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644823. IVT= 237322 IEndB= 237322 NGot= 939524096 MDV= 289611694 LenX= 289611694 LenY= 289539429 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= 36046 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.807113 -18.806318 -18.740083 -18.737112 -14.049186 -14.042741 -13.998244 -10.014194 -10.006794 -10.004228 -9.966963 -9.964470 -9.955534 -9.951379 -9.943448 -9.942067 -9.937570 -9.935863 -9.934922 -9.921105 -9.915102 -9.909407 -9.904883 -1.023935 -0.954578 -0.951005 -0.940878 -0.881050 -0.875687 -0.827946 -0.788388 -0.748675 -0.714151 -0.692327 -0.684848 -0.665936 -0.658888 -0.621116 -0.605878 -0.588980 -0.573304 -0.560591 -0.543701 -0.520097 -0.504916 -0.483981 -0.467455 -0.464779 -0.457383 -0.454083 -0.451136 -0.437005 -0.428283 -0.421394 -0.416462 -0.411804 -0.398486 -0.395576 -0.389662 -0.387509 -0.377486 -0.374100 -0.365764 -0.359882 -0.353509 -0.350166 -0.348076 -0.337018 -0.332425 -0.323683 -0.320787 -0.314411 -0.312928 -0.312002 -0.310217 -0.301863 -0.287948 -0.238812 -0.217599 -0.213680 -0.206611 -0.202470 -0.185981 -0.172937 -0.048200 -0.034641 -0.033566 0.002053 0.029352 0.045489 0.054661 0.056363 0.069298 0.069620 0.074210 0.087829 0.092207 0.101964 0.103891 0.106501 0.109613 0.114627 0.116017 0.119063 0.131533 0.138434 0.146175 0.149145 0.150191 0.157805 0.165787 0.169112 0.171617 0.175845 0.179133 0.181366 0.185730 0.191510 0.192724 0.198275 0.201835 0.204537 0.211330 0.226817 0.232755 0.235876 0.239037 0.246426 0.249015 0.252841 0.260996 0.262130 0.277925 0.282145 0.288370 0.293309 0.298524 0.307409 0.307799 0.313327 0.315987 0.325626 0.331741 0.337182 0.340115 0.347486 0.352944 0.362236 0.364513 0.374843 0.376282 0.384755 0.387539 0.390713 0.398515 0.405263 0.415987 0.421920 0.425467 0.434743 0.436536 0.443025 0.446476 0.451979 0.461436 0.475195 0.486162 0.495568 0.497411 0.506244 0.513793 0.516164 0.522372 0.540213 0.554808 0.568335 0.573274 0.591016 0.600887 0.620499 0.624100 0.648947 0.663945 0.686458 0.703987 0.718773 0.731688 0.747692 0.753637 0.772132 0.778355 0.800156 0.805846 0.815816 0.828611 0.831245 0.835587 0.843317 0.850684 0.868718 0.877838 0.890146 0.907762 0.916132 0.919210 0.940006 0.945898 0.950538 0.967323 0.976976 0.986358 0.988933 0.994704 1.001829 1.015303 1.027303 1.042791 1.068588 1.077222 1.083043 1.095846 1.109826 1.117478 1.144236 1.145235 1.169509 1.185303 1.190724 1.192917 1.215093 1.247342 1.266321 1.292065 1.321170 1.395146 1.406380 1.450767 1.460603 1.462308 1.500981 1.527597 1.697544 1.708129 1.764387 1.768844 22.273543 22.401787 22.459698 22.472984 22.484755 22.545379 22.545897 22.570703 22.573316 22.599365 22.624150 22.642760 22.647007 22.674449 22.717913 22.777476 31.470765 31.512512 31.525977 41.535798 41.548070 41.559017 41.563176 29.116462 29.116360 29.117205 29.117687 22.045175 22.046212 22.049559 15.959718 15.957719 15.957040 15.953620 15.953822 15.957374 15.957639 15.956953 15.958564 15.956101 15.958783 15.957291 15.954960 15.954958 15.954997 15.953325 2.307437 2.377946 2.422182 2.815323 2.078027 1.927886 1.950617 1.553539 1.573173 1.486694 1.725711 1.717484 1.650572 1.675005 1.750544 1.508059 1.606149 1.726776 1.664035 1.546304 1.687629 1.291402 1.124249 1.484059 1.537294 1.191324 1.345402 1.551641 1.335289 1.142930 1.344851 1.447000 1.700713 1.500837 1.247225 1.381655 1.228456 1.352812 1.615199 1.313130 1.797525 1.532741 1.650661 1.735161 1.614376 1.330483 1.332568 1.461485 2.302476 1.668293 1.844709 2.129867 1.502395 1.543483 1.684589 2.083386 2.065683 1.924858 2.309979 1.662215 1.936053 1.901413 1.603892 2.084349 2.010734 2.145243 1.325272 2.378945 1.258658 1.498228 1.604286 1.597093 1.270170 1.403905 1.275140 1.338352 1.431115 1.724911 1.633816 1.595904 1.492333 1.230448 1.590189 1.609816 1.605248 1.546395 1.404301 1.436492 1.645138 1.463819 1.375660 1.380499 1.666330 1.645245 1.441738 1.472236 1.660214 1.745590 1.485215 1.695236 1.698619 1.559764 1.077288 1.864868 1.624879 1.514998 1.851396 1.559908 1.810570 2.110773 1.460006 1.688154 1.435032 1.750509 1.662086 1.820513 1.402224 1.703792 1.831471 1.554208 1.871476 1.543323 2.133839 1.992525 1.845474 1.828140 1.810284 2.233665 1.761648 2.150350 2.091091 1.832666 1.876271 1.949544 2.279949 2.130178 2.290183 2.193236 2.430230 2.134754 2.696566 1.697364 1.847879 2.219951 2.244438 1.880199 2.228218 2.177082 3.034818 1.824240 2.109407 2.215483 2.185936 1.990538 2.408313 2.368651 3.134453 2.420847 2.314731 2.326662 2.300495 2.470682 2.275940 2.424737 2.356088 2.664475 2.455940 2.404910 2.551116 2.459103 2.610545 2.607030 2.670522 2.825033 2.628601 2.645148 2.702174 2.740212 2.828334 2.956467 2.823970 2.923169 2.817097 2.869178 2.764937 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6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 1.13251 0.85921 0.97003 0.86628 1.29684 1.03605 1.04594 0.45829 0.29016 0.33364 1.13251 0.85919 0.97293 0.86055 1.24345 1.08934 1.04781 0.37709 0.27973 0.38522 1.13241 0.85925 0.95419 0.90972 0.94717 1.13077 1.32743 0.16896 0.36643 0.46906 1.13241 0.85926 0.95356 0.91018 1.00588 1.07104 1.32859 0.24483 0.28973 0.47118 1.15919 0.83101 0.82190 0.72227 0.96245 0.97703 1.14174 0.12069 0.08766 0.40252 1.15921 0.83105 0.82038 0.69961 0.95701 1.03020 1.08537 0.06741 0.19320 0.30053 1.15933 0.83109 0.83139 0.74589 0.94216 1.04638 1.06183 0.15174 0.25100 0.27613 1.17427 0.81400 0.71911 0.63599 0.86831 0.86354 0.91062 0.08076 0.04535 0.14584 1.17429 0.81415 0.72914 0.68578 0.79318 0.86919 0.97862 0.05606 0.10358 0.24718 1.17424 0.81409 0.72195 0.68862 0.87079 0.89020 0.92437 0.11935 0.13568 0.20988 1.17455 0.81408 0.78665 0.25849 0.86687 0.82105 0.79012 0.04905 0.09317 0.12797 1.17456 0.81405 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0.50553 0.23113 0.51044 0.24258 0.51150 0.26040 0.50554 0.23386 0.51794 0.26498 0.51064 0.25661 0.51094 0.28976 0.51446 0.26263 0.51438 0.26376 0.51051 0.30135 0.50516 0.21878 0.49880 0.17365 0.51796 0.22715 0.51140 0.23913 0.51462 0.25006 0.51481 0.24906 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 O O O O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.288962 -0.247820 -0.265397 -0.266663 -0.226461 -0.143978 -0.296956 -0.257783 -0.451184 -0.549160 0.218005 0.149616 -0.345271 -0.333192 -0.410521 -0.403953 0.473006 -0.460087 -0.357584 0.213509 0.170144 -0.356476 -0.202590 0.254197 0.292496 0.232589 0.263344 0.246988 0.228100 0.260600 0.217074 0.232744 0.199296 0.222909 0.221863 0.188147 0.276059 0.327554 0.254887 0.249471 0.235313 0.236127 0.00000 -1.86279335e+00 -5.14559274e-01 -1.34902822e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.7347 -1.3079 -3.4289 5.9905 -98.6132 -146.1477 -135.3413 -2.9687 8.9418 0.4186 28.0876 -19.4470 -8.6406 -2.9687 8.9418 0.4186 3.3606 -25.7490 12.9489 -10.5446 2.3326 -55.0185 -2.6986 12.8405 -11.6807 -11.2829 -11768.1651 -1324.7964 -542.3110 438.5754 506.2844 -341.1033 -3.9503 240.5682 7.3189 -2652.8682 -2316.5730 -319.1158 -59.4158 85.0556 -80.8733 0 -1084.8715114 6.003E-9 2.903E-5 20.882423,-14.4583672,-6.4240558,-2.2071273,6.6479904,0.311211 C01 [X(C16H19N3O4)] -1.8627934 -0.5145593 -1.3490282 @ -0.000009652 0.000009293 -0.000012240 0.000005694 0.000010505 -0.000000732 -0.000083179 -0.000056640 -0.000141197 -0.000119446 0.000027236 -0.000132124 0.000005417 -0.000014868 -0.000006829 -0.000019402 0.000004962 -0.000020942 0.000018177 -0.000019299 -0.000001702 0.000003453 0.000002456 -0.000029061 0.000008934 -0.000002386 0.000006707 -0.000023173 -0.000009050 0.000007931 0.000030872 -0.000009440 0.000043974 -0.000006388 0.000012532 0.000006096 0.000000103 -0.000002599 -0.000014256 -0.000010818 -0.000004209 -0.000007806 -0.000006733 0.000029373 -0.000001848 -0.000012187 0.000003084 0.000021772 -0.000026223 -0.000007342 0.000002787 0.000025251 0.000011298 0.000002317 -0.000022708 0.000001589 -0.000004775 0.000033967 -0.000004228 0.000050549 0.000038765 0.000007964 0.000055051 0.000030082 -0.000004863 0.000000976 0.000055484 0.000002656 0.000129399 0.000004012 -0.000003868 0.000005375 -0.000001168 0.000004071 0.000000076 0.000000482 0.000002883 -0.000002598 0.000005476 0.000003972 -0.000000700 -0.000000961 -0.000000736 -0.000000868 -0.000000106 0.000001319 0.000007738 -0.000000296 0.000002895 0.000000655 -0.000002454 -0.000000088 -0.000000442 0.000001680 0.000005182 -0.000001277 0.000001225 -0.000006019 0.000001049 0.000000292 -0.000002270 0.000002419 0.000003628 0.000000644 -0.000001329 0.000005122 -0.000000875 -0.000005664 0.000001607 0.000002788 0.000006948 0.000000841 -0.000001939 -0.000000175 0.000006226 -0.000005226 -0.000001354 0.000000939 -0.000001367 0.000002190 0.000037702 0.000010344 0.000003644 0.000019463 0.000000266 0.000030265 298.1888999999998 AuxInfo=1/0/N:19,22,15,16,13,14,10,18,9,23,8,17,21,20,12,11,7,6,5,2,1,4,3/E:(3,4)(5,6)/CRV:1.3,2.3,8.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:42O1O1OONNNCCCC3C3CCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s8;s1s6s8;s2s5s10;s6;s6;s7s13;s7s14;s5;s17;s17;s3s18;s4s20;s19s21;s3s4;s8;s9;s9;s10;s10;s13;s13;s14;s14;s15;s15;s16;s16;s7;s18;s19;s22;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000217147 EM64L-G09RevD.01 21-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C16H19N3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 298.1888999999998 0 1 AuxInfo=1/0/N:19,22,15,16,13,14,10,18,9,23,8,17,21,20,12,11,7,6,5,2,1,4,3/E:(3,4)(5,6)/CRV:1.3,2.3,8.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:42O1O1OONNNCCCC3C3CCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s8;s1s6s8;s2s5s10;s6;s6;s7s13;s7s14;s5;s17;s17;s3s18;s4s20;s19s21;s3s4;s8;s9;s9;s10;s10;s13;s13;s14;s14;s15;s15;s16;s16;s7;s18;s19;s22;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28626.inp" -scrdir="/scratch/" chk=000217147-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 000217147 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 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000168 0.000047 0.129133 0.026224 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.789873e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1859.2309737726 268 628 268 84 84 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298.1888999999998 AuxInfo=1/0/N:19,22,15,16,13,14,10,18,9,23,8,17,21,20,12,11,7,6,5,2,1,4,3/E:(3,4)(5,6)/CRV:1.3,2.3,8.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:42O1O1OONNNCCCC3C3CCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s8;s1s6s8;s2s5s10;s6;s6;s7s13;s7s14;s5;s17;s17;s3s18;s4s20;s19s21;s3s4;s8;s9;s9;s10;s10;s13;s13;s14;s14;s15;s15;s16;s16;s7;s18;s19;s22;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.548470 0.000000 8.879863 4.971028 0.000000 9.019378 6.516500 2.405754 0.000000 4.061268 2.387688 4.985280 5.636746 0.000000 2.324619 5.761666 9.846566 10.356386 4.876441 0.000000 4.910849 8.211910 12.391120 12.915918 7.509845 2.845687 0.000000 2.450021 3.656683 7.352720 7.921230 2.400670 2.509108 5.115848 0.000000 2.807768 3.622756 6.284195 6.546811 1.486780 3.819797 6.450650 1.549694 0.000000 3.406304 2.486091 6.949492 7.941552 2.375812 3.282503 5.824605 1.554076 2.438391 0.000000 1.275006 4.952057 8.693427 9.080736 3.713270 1.388771 4.176684 1.540122 2.554557 2.585920 0.000000 4.361584 1.263190 5.425767 6.554775 1.403711 4.693194 7.253952 2.445220 2.400372 1.534400 3.772856 0.000000 2.790464 7.081894 11.151696 11.545471 6.171231 1.484658 2.460665 3.884296 5.024052 4.601477 2.480887 6.027044 0.000000 3.716158 5.774316 10.097026 10.843610 5.304801 1.479938 2.458584 2.997995 4.502954 3.456362 2.564955 4.874406 2.483123 0.000000 3.994865 8.232608 12.197249 12.509817 7.229581 2.481073 1.479708 4.867142 6.005454 5.758187 3.609645 7.160136 1.541513 2.911511 0.000000 4.682680 7.154646 11.253080 11.872572 6.515299 2.480518 1.475993 4.203298 5.582319 4.905032 3.668829 6.234498 2.913107 1.545965 2.455950 0.000000 5.170558 3.022724 3.760545 4.208763 1.428473 6.231079 8.847077 3.762137 2.535315 3.770549 5.006781 2.531809 7.485878 6.691859 8.513975 7.833709 0.000000 6.450985 2.878987 2.510318 3.655354 2.483575 7.337923 9.912655 4.850183 3.846440 4.495104 6.194711 3.006119 8.646087 7.629937 9.702256 8.820290 1.432806 0.000000 5.303235 4.421652 4.179559 3.767143 2.460039 6.697402 9.278547 4.384190 2.888617 4.782933 5.391282 3.785206 7.826634 7.347139 8.775300 8.355338 1.423550 2.477860 0.000000 7.536401 4.216036 1.418377 2.328502 3.722424 8.593302 11.169140 6.101033 4.935336 5.861784 7.396386 4.389676 9.870430 8.940074 10.901717 10.077506 2.402978 1.391742 2.774555 0.000000 7.634516 5.309097 2.321297 1.418680 4.233234 8.939406 11.514227 6.506265 5.132853 6.560180 7.665947 5.216009 10.134143 9.440373 11.109280 10.487644 2.805278 2.463975 2.403765 1.410349 0.000000 6.646244 5.422277 3.639765 2.529899 3.773146 8.108507 10.660783 5.797046 4.305670 6.133869 6.798531 5.002990 9.216764 8.748771 10.140722 9.721967 2.481627 2.890555 1.419864 2.441907 1.394337 0.000000 9.731582 6.353185 1.486496 1.488514 6.027864 10.889001 13.450307 8.398974 7.173125 8.165259 9.670099 6.674584 12.147961 11.239412 13.163604 12.340206 4.665782 3.675719 4.655357 2.314682 2.311021 3.681284 0.000000 3.260054 4.025078 7.581423 8.180355 2.889421 2.714149 4.853106 1.105014 2.170237 2.179020 2.189325 2.927716 4.165614 2.751206 4.842763 3.712076 4.143982 5.147613 4.764873 6.372853 6.794610 6.123783 8.634379 0.000000 2.316952 4.207519 6.651433 6.703916 2.156113 3.974021 6.702043 2.189483 1.105664 2.978543 2.589377 3.037316 4.933547 4.950576 6.032602 6.047212 2.952575 4.304860 3.007019 5.277755 5.317857 4.363895 7.433201 3.040916 0.000000 3.345433 4.388850 6.394089 6.388653 2.136525 4.256941 6.626897 2.210248 1.103838 3.353760 3.104702 3.234811 5.434880 4.873276 6.186187 5.704133 2.765900 4.110360 2.746557 5.022721 5.019995 4.064701 7.147292 2.365887 1.795958 0.000000 3.214382 2.908723 7.392371 8.364199 2.968857 3.361913 5.987731 2.213433 2.962976 1.106974 2.672882 2.153627 4.434652 3.779911 5.779001 5.302418 4.278137 4.990993 5.221763 6.321932 6.997123 6.553386 8.588447 3.074514 3.118209 4.006465 0.000000 4.186172 2.737002 7.475237 8.671449 3.237677 3.433982 5.584235 2.248487 3.381487 1.101836 3.164432 2.175294 4.767907 3.138106 5.793077 4.565857 4.577912 5.113359 5.684413 6.501767 7.322056 7.001313 8.773119 2.433869 4.030432 4.152581 1.782779 0.000000 3.459309 7.242361 11.584303 12.138582 6.659718 2.120790 2.735569 4.441330 5.671055 4.818075 3.141139 6.309193 1.107990 2.773040 2.172963 3.337130 8.018792 9.084844 8.485459 10.357206 10.724613 9.887595 12.649916 4.793520 5.564181 6.225496 4.476868 4.857786 0.000000 2.276610 7.279647 11.064315 11.276161 6.136391 2.099825 3.430338 4.044519 4.898656 4.864185 2.508602 6.168952 1.101267 3.406904 2.201181 3.890504 7.355430 8.591592 7.538045 9.741736 9.884887 8.885560 11.970278 4.511846 4.578862 5.304652 4.585106 5.254230 1.801683 0.000000 3.973277 4.994635 9.236889 10.078171 4.619989 2.133800 3.415463 2.523392 4.010735 2.889009 2.705162 4.147317 3.433025 1.099982 3.900735 2.183173 5.974479 6.818101 6.727691 8.128459 8.696201 8.099693 10.406724 2.016628 4.670163 4.342064 3.499031 2.448069 3.776469 4.222774 0.000000 4.280468 5.918279 10.536993 11.453728 5.838761 2.118700 2.719058 3.662761 5.203216 3.695346 3.217737 5.176537 2.767048 1.108676 3.322620 2.169327 7.259538 8.089557 8.035637 9.444869 10.052633 9.443682 11.751372 3.577388 5.590082 5.727010 3.809977 3.193374 2.595465 3.756622 1.791179 0.000000 3.909609 8.380757 11.995301 12.123554 7.095733 2.785953 2.173449 4.820732 5.764473 5.957084 3.627177 7.232643 2.172278 3.349938 1.117768 2.769034 8.283297 9.540829 8.390386 10.662672 10.749252 9.704909 12.871673 4.715001 5.792941 5.759359 6.097362 6.106864 3.085671 2.474698 4.152298 4.032700 0.000000 4.692899 9.172457 13.173248 13.444320 8.192655 3.428698 2.116927 5.858419 6.951939 6.686993 4.505285 8.112816 2.170601 3.896899 1.104715 3.402817 9.469846 10.674757 9.689792 11.867479 12.046276 11.044770 14.124514 5.913081 6.868742 7.160683 6.586742 6.732838 2.461270 2.571427 4.935024 4.114695 1.799618 0.000000 5.680637 7.457207 11.637288 12.408717 7.086513 3.428208 2.116051 4.894746 6.314814 5.391869 4.585840 6.670156 3.901278 2.175109 3.405353 1.105134 8.398026 9.264642 9.026663 10.538886 11.044427 10.374678 12.780594 4.280873 6.888887 6.433713 5.856986 4.845624 4.134978 4.929648 2.529181 2.461627 3.777673 4.221153 0.000000 4.644474 7.245638 10.962733 11.414329 6.309667 2.779660 2.173163 4.095453 5.285049 5.073657 3.682717 6.247867 3.345939 2.174596 2.768121 1.119295 7.528024 8.574785 7.913669 9.754930 10.055720 9.230379 11.965434 3.448302 5.801461 5.195554 5.611424 4.869795 4.040469 4.127580 2.469904 3.083917 2.611590 3.776511 1.801787 0.000000 5.835262 9.143350 13.257845 13.746225 8.418867 3.840739 1.026522 6.039566 7.339652 6.791359 5.136824 8.193366 3.380276 3.378375 2.109142 2.104156 9.730512 10.799250 10.122282 12.037550 12.356371 11.483735 14.300646 5.682172 7.614682 7.424607 6.998169 6.508682 3.632838 4.261483 4.240225 3.615886 2.580337 2.406150 2.402386 2.580819 0.000000 6.704635 2.156985 2.832451 4.508597 2.732071 7.328177 9.841233 4.906550 4.210290 4.238787 6.304530 2.708677 8.673845 7.462186 9.757816 8.712531 2.200808 1.090171 3.468947 2.181397 3.459385 3.980630 4.223164 5.170815 4.759288 4.626823 4.733105 4.676392 9.005301 8.728154 6.608427 7.800549 9.706502 10.736208 9.058182 8.576784 10.737214 0.000000 4.589611 4.951128 5.269915 4.672561 2.690587 6.144989 8.676679 4.054181 2.511545 4.757861 4.822039 4.080493 7.163388 6.938646 8.055326 7.858085 2.189141 3.469129 1.092289 3.866643 3.387449 2.160457 5.682439 4.473214 2.419866 2.209093 5.148091 5.719347 7.899375 6.788625 6.439160 7.696788 7.597344 8.930299 8.620344 7.366756 9.497460 4.376139 0.000000 7.035763 6.460268 4.496254 2.848193 4.652631 8.638717 11.129888 6.464493 4.931593 6.969377 7.318290 5.952642 9.653014 9.373289 10.512722 10.258788 3.473668 3.983104 2.193943 3.439795 2.175284 1.092560 4.231638 6.785638 4.857452 4.555909 7.356513 7.876163 10.387237 9.233987 8.787709 10.126379 9.988892 11.376191 10.967589 9.696597 11.918708 5.073153 2.498410 0.000000 10.245980 6.840946 2.120852 2.122046 6.655390 11.511060 14.151711 9.052010 7.819592 8.725072 10.263993 7.233822 12.723489 11.921721 13.815915 13.090515 5.318454 4.315605 5.307804 3.023437 3.020022 4.321795 1.104492 9.386183 7.968413 7.892538 9.031987 9.363184 13.174156 12.498979 11.128011 12.378146 13.563039 14.743581 13.555821 12.767524 15.033975 4.786659 6.309596 4.798473 0.000000 10.502556 6.993251 2.119827 2.121303 6.714537 11.537651 13.999348 9.033028 7.849329 8.835546 10.363414 7.344374 12.841859 11.795630 13.783654 12.825929 5.377748 4.364953 5.369759 3.063603 3.060436 4.374688 1.103291 9.151894 8.209098 7.724254 9.351359 9.366789 13.373264 12.714703 10.909225 12.336420 13.459244 14.775839 13.208113 12.404505 14.812135 4.836403 6.381455 4.849408 1.840212 0.000000 C16H19N3O4 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 0 298.1888999999998 AuxInfo=1/0/N:19,22,15,16,13,14,10,18,9,23,8,17,21,20,12,11,7,6,5,2,1,4,3/E:(3,4)(5,6)/CRV:1.3,2.3,8.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:42O1O1OONNNCCCC3C3CCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s8;s1s6s8;s2s5s10;s6;s6;s7s13;s7s14;s5;s17;s17;s3s18;s4s20;s19s21;s3s4;s8;s9;s9;s10;s10;s13;s13;s14;s14;s15;s15;s16;s16;s7;s18;s19;s22;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8675465 0.0879390 0.0836999 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= 15576 NPrTT= 79941 LenC2= 12358 LenP2D= 38979. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 3.66D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 252 252 252 252 252 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1084.48404115861 -1084.27319525252 0.210845906086 -1084.72679991084 -0.453604658312 -1084.80420757038 -0.077407659548 -1084.86479053272 -0.060582962336 -1084.87058469090 -0.005794158182 -1084.87124265527 -0.000657964366 -1084.87130726056 -0.000064605288 -1084.87133018696 -0.000022926403 -1084.87152422833 -0.000194041367 -1084.87152282388 0.000001404450 -1084.87152491254 -0.000002088669 -1084.87152493555 -0.000000023008 -1084.87152501896 -0.000000083410 -1084.87152502376 -0.000000004794 -1084.87152502399 -0.000000000238 -1084.87152502404 -0.000000000045 -1084.87152502408 -0.000000000038 -1084.87152502 18 1.079822024990e+03 -6.250772179093e+03 2.226847655306e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=659645267. IVT= 237766 IEndB= 237766 NGot= 939524096 MDV= 289611250 LenX= 289611250 LenY= 289538985 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= 36046 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523404 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=659420058. 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.55D-14 1.00D-09 XBig12= 4.91D+02 1.22D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.55D-14 1.00D-09 XBig12= 1.82D+02 2.70D+00. 126 vectors produced by pass 2 Test12= 1.55D-14 1.00D-09 XBig12= 9.11D-01 1.00D-01. 126 vectors produced by pass 3 Test12= 1.55D-14 1.00D-09 XBig12= 1.13D-03 3.50D-03. 89 vectors produced by pass 4 Test12= 1.55D-14 1.00D-09 XBig12= 1.99D-07 5.62D-05. 11 vectors produced by pass 5 Test12= 1.55D-14 1.00D-09 XBig12= 1.72D-11 3.08D-07. 2 vectors produced by pass 6 Test12= 1.55D-14 1.00D-09 XBig12= 2.28D-15 3.52D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 606 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 318.943 9.121 190.053 -5.225 -0.598 127.905 473.371 28.598 422.340 -11.589 -4.274 218.430 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3964.300S 2017-11-21T13:41:57.000+01:00 -18.80711 -18.80632 -18.74008 -18.73712 -14.04918 -14.04275 -13.99825 -10.01419 -10.00680 -10.00423 -9.96697 -9.96447 -9.95553 -9.95138 -9.94344 -9.94207 -9.93757 -9.93586 -9.93492 -9.92110 -9.91511 -9.90941 -9.90489 -1.02394 -0.95458 -0.95101 -0.94088 -0.88105 -0.87569 -0.82795 -0.78839 -0.74867 -0.71415 -0.69233 -0.68485 -0.66594 -0.65889 -0.62112 -0.60588 -0.58898 -0.57330 -0.56059 -0.54370 -0.52010 -0.50493 -0.48398 -0.46746 -0.46478 -0.45738 -0.45408 -0.45114 -0.43701 -0.42828 -0.42139 -0.41646 -0.41180 -0.39849 -0.39558 -0.38966 -0.38751 -0.37749 -0.37410 -0.36576 -0.35988 -0.35351 -0.35017 -0.34808 -0.33702 -0.33242 -0.32368 -0.32079 -0.31441 -0.31293 -0.31200 -0.31022 -0.30186 -0.28795 -0.23881 -0.21760 -0.21368 -0.20661 -0.20247 -0.18598 -0.17294 -0.04820 -0.03464 -0.03357 0.00205 0.02935 0.04548 0.05466 0.05636 0.06930 0.06962 0.07421 0.08783 0.09221 0.10197 0.10389 0.10650 0.10961 0.11463 0.11602 0.11906 0.13154 0.13844 0.14618 0.14915 0.15019 0.15781 0.16579 0.16911 0.17162 0.17585 0.17913 0.18137 0.18573 0.19151 0.19273 0.19827 0.20183 0.20454 0.21133 0.22681 0.23274 0.23589 0.23903 0.24642 0.24902 0.25283 0.26100 0.26213 0.27793 0.28213 0.28837 0.29331 0.29852 0.30740 0.30781 0.31331 0.31599 0.32563 0.33174 0.33718 0.34013 0.34749 0.35295 0.36223 0.36451 0.37484 0.37627 0.38475 0.38753 0.39071 0.39851 0.40526 0.41597 0.42192 0.42547 0.43474 0.43654 0.44302 0.44647 0.45198 0.46143 0.47520 0.48616 0.49558 0.49741 0.50625 0.51378 0.51616 0.52236 0.54020 0.55479 0.56834 0.57327 0.59102 0.60089 0.62050 0.62410 0.64894 0.66392 0.68644 0.70398 0.71875 0.73168 0.74770 0.75362 0.77208 0.77834 0.80013 0.80583 0.81583 0.82861 0.83124 0.83559 0.84330 0.85068 0.86871 0.87783 0.89013 0.90776 0.91614 0.91921 0.94000 0.94590 0.95054 0.96732 0.97699 0.98636 0.98894 0.99471 1.00184 1.01530 1.02731 1.04279 1.06858 1.07723 1.08304 1.09585 1.10983 1.11748 1.14425 1.14524 1.16951 1.18532 1.19070 1.19292 1.21510 1.24734 1.26631 1.29206 1.32116 1.39514 1.40638 1.45077 1.46060 1.46230 1.50098 1.52759 1.69754 1.70812 1.76440 1.76884 22.27354 22.40178 22.45969 22.47298 22.48475 22.54538 22.54590 22.57070 22.57332 22.59936 22.62415 22.64276 22.64700 22.67445 22.71791 22.77747 31.47076 31.51250 31.52599 41.53580 41.54807 41.55901 41.56318 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 O O O O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.288935 -0.247792 -0.265384 -0.266664 -0.226347 -0.144101 -0.297108 -0.257642 -0.451219 -0.549199 0.217853 0.149519 -0.345057 -0.333090 -0.410422 -0.403903 0.472894 -0.459885 -0.357645 0.213453 0.170150 -0.356423 -0.202609 0.254166 0.292494 0.232595 0.263353 0.246990 0.228068 0.260551 0.217063 0.232728 0.199278 0.222890 0.221849 0.188145 0.276077 0.327497 0.254900 0.249464 0.235323 0.236121 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O N N N C C C C C C C C C C C C C C C C -0.288935 -0.247792 -0.265384 -0.266664 -0.226347 -0.144101 -0.021031 -0.003476 0.073871 -0.038856 0.217853 0.149519 0.143562 0.116701 0.011746 0.006092 0.472894 -0.132387 -0.102745 0.213453 0.170150 -0.106959 0.268835 0.00000 1.83607892e+00 -4.51358452e-01 1.40713209e+00 3.18943397e+02 9.12133840e+00 1.90052728e+02 -5.22549969e+00 -5.98402580e-01 1.27905340e+02 -62.9764 -5.4864 -2.1134 -0.0011 -0.0005 0.0009 10.0207 15.3359 27.3321 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -62.9760 15.0302 27.3103 48.4136 58.3116 67.8997 86.3752 106.6171 135.8037 161.9499 185.6005 200.5034 212.4623 250.8052 278.2024 287.9746 301.6129 347.6542 357.1457 363.6589 407.3899 418.3676 426.8743 430.4234 452.1153 497.1065 524.7322 554.0953 580.2395 599.9135 614.6860 635.5217 644.3350 664.7783 679.8647 698.9767 707.8391 715.1997 776.8461 786.3338 795.9194 834.0937 837.5265 855.8028 857.3037 890.0717 901.7378 912.3933 924.0068 938.2558 951.4794 980.8489 985.2919 1036.4219 1048.8102 1050.4923 1053.4567 1060.4957 1066.0733 1093.3911 1108.7885 1113.4607 1119.8129 1145.4178 1151.3900 1152.3911 1167.9630 1196.1171 1200.0773 1209.3678 1217.9993 1223.9447 1247.3102 1259.6014 1269.1596 1278.0524 1287.7407 1305.0425 1321.1890 1331.5065 1338.2056 1354.6667 1362.2192 1368.6374 1382.1121 1396.9647 1422.9561 1444.0731 1450.1109 1454.9449 1457.0497 1459.7153 1463.7660 1469.2982 1479.7148 1488.0546 1501.5000 1574.4574 1611.1516 1624.7134 1633.4312 2864.4663 2880.8216 2980.8908 2989.6835 2998.1885 3005.6685 3009.3878 3016.2847 3045.3092 3050.3983 3064.6785 3087.5936 3088.3331 3100.0587 3104.3322 3168.6190 3187.4602 3201.3979 3474.7468 2.3251 5.5439 5.1643 3.9745 6.1134 4.7405 6.6737 4.2021 5.2599 3.5170 5.7677 3.2195 5.5260 5.4902 2.4825 2.8597 5.8700 3.8813 6.0497 4.2167 2.2497 3.9174 4.2523 3.4949 3.0147 2.1552 3.1230 3.6796 5.3733 3.2429 3.9426 4.1932 7.3974 1.6598 9.5095 5.7025 4.8743 5.4534 6.1150 4.9365 1.4503 6.6577 1.5491 6.1905 3.6807 2.4519 1.3611 1.3437 2.1227 2.0223 3.6750 4.6636 2.4649 2.1670 1.7875 1.9206 3.1466 1.9866 1.4605 2.6618 3.2102 3.2246 1.0457 1.4140 2.7639 1.3350 2.6701 1.1050 1.3153 2.1754 3.0303 1.4759 1.6264 1.5094 1.8833 1.2718 1.3148 1.4654 1.2607 1.2900 1.5923 1.3952 1.9228 1.6702 1.5062 4.2555 2.7945 1.3407 1.1116 4.2321 1.0794 1.0770 1.1164 1.1067 2.0340 1.3962 1.1102 7.7423 8.1299 10.6536 8.2047 1.0708 1.0701 1.0683 1.0662 1.0583 1.0671 1.0538 1.0821 1.0895 1.0911 1.1058 1.1183 1.0986 1.0964 1.0931 1.0880 1.0965 1.0938 1.0757 0.0054 0.0007 0.0023 0.0055 0.0122 0.0129 0.0293 0.0281 0.0572 0.0543 0.1171 0.0763 0.1470 0.2035 0.1132 0.1397 0.3146 0.2764 0.4547 0.3286 0.2200 0.4040 0.4565 0.3815 0.3631 0.3138 0.5066 0.6656 1.0659 0.6876 0.8777 0.9978 1.8095 0.4322 2.5897 1.6415 1.4389 1.6435 2.1743 1.7984 0.5413 2.7290 0.6402 2.6713 1.5938 1.1445 0.6521 0.6590 1.0678 1.0489 1.9602 2.6435 1.4099 1.3715 1.1585 1.2488 2.0574 1.3164 0.9779 1.8749 2.3253 2.3555 0.7726 1.0931 2.1589 1.0445 2.1460 0.9314 1.1161 1.8746 2.6487 1.3026 1.4908 1.4110 1.7873 1.2240 1.2846 1.4705 1.2965 1.3475 1.6800 1.5085 2.1022 1.8433 1.6952 4.8930 3.3338 1.6473 1.3772 5.2784 1.3501 1.3521 1.4094 1.4077 2.6240 1.8215 1.4746 11.3080 12.4340 16.5691 12.8978 5.1768 5.2324 5.5930 5.6150 5.6049 5.6800 5.6229 5.8007 5.9531 5.9815 6.1191 6.2815 6.1738 6.2083 6.2062 6.4363 6.5634 6.6049 7.6521 14.8425 0.6311 0.8058 0.7503 2.2484 0.5672 0.5289 4.8450 2.2648 0.5503 1.9299 5.9060 0.2384 0.5161 8.5771 2.2148 2.4627 5.7482 3.7343 29.0658 1.2934 8.8805 3.3167 3.7646 3.8427 56.6372 66.6574 2.4089 1.1636 10.8260 4.3647 6.8886 7.7731 70.3955 1.9805 6.3016 1.3706 8.8474 17.0144 5.7820 47.5958 34.4410 0.0073 2.4357 1.8642 6.8968 28.1126 10.5721 0.7848 5.3395 8.7313 140.8849 24.7238 36.6805 17.7812 37.1413 4.0759 3.8911 4.6668 36.9794 11.8515 19.0390 0.3311 22.0581 23.4209 4.7630 12.1341 3.0524 20.7576 148.5427 335.0438 96.9591 17.6078 37.9924 52.7533 5.1966 29.9262 12.6122 35.1863 8.6106 31.9134 4.5537 32.3696 23.1684 3.2240 36.4715 135.9198 8.4727 12.0381 57.7386 10.0464 0.7172 25.5162 1.7583 310.2769 106.3095 2.8227 262.9091 3.4427 267.8035 55.7412 81.6779 100.2666 26.5593 46.7848 18.6374 7.8367 145.6230 14.3981 45.4705 48.5368 17.1835 34.5253 16.7294 8.4099 26.1727 9.1279 3.6558 19.2084 0.1244 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.01 0.15 0.01 0.02 0.13 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.01 0.00 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