Gaussian 09 GINC-KIMIK2035 CBGUSER 000254440 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 332.22499999999974 0 1 AuxInfo=1/0/N:23,24,25,26,7,8,19,20,21,22,9,10,15,16,17,18,11,12,13,14,5,6,1,2,3,4/E:(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)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1,26.1/rA:42O1O1O1O1NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5s7;s6s8;s1s5;s2s5;s3s6;s4s6;s11;s12s15;s13;s14s17;s15;s16;s17;s18;s19;s20s23;s21;s22s25;s7;s7;s8;s8;s9;s9;s10;s10;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24032.inp" -scrdir="/scratch/" chk=000254440.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 000254440 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 11 12 13 14 15 15 16 17 17 18 19 19 20 20 21 21 22 22 23 23 24 25 25 26 11 12 13 14 9 11 12 10 13 14 8 9 27 28 10 29 30 31 32 33 34 15 16 17 18 16 19 20 18 21 22 23 35 24 36 25 37 26 38 24 39 40 26 41 42 1.2025 1.2026 1.2026 1.2025 1.4824 1.4404 1.4411 1.4824 1.4411 1.4404 1.5313 1.5367 1.1082 1.1104 1.5367 1.1104 1.1082 1.1145 1.1157 1.1157 1.1145 1.504 1.503 1.503 1.504 1.4232 1.3776 1.3777 1.4232 1.3777 1.3776 1.4159 1.0908 1.4159 1.0908 1.4159 1.0908 1.4159 1.0908 1.3897 1.0912 1.0912 1.3897 1.0912 1.0912 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 11 10 10 13 8 8 8 9 9 27 7 7 7 10 10 29 5 5 5 7 7 31 6 6 6 8 8 33 1 1 5 2 2 5 3 3 6 4 4 6 11 11 16 12 12 15 13 13 18 14 14 17 15 15 23 16 16 24 17 17 25 18 18 26 19 19 24 20 20 23 21 21 26 22 22 25 5 5 5 6 6 6 7 7 7 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 11 12 12 13 14 14 9 27 28 27 28 28 10 29 30 29 30 30 7 31 32 31 32 32 8 33 34 33 34 34 5 15 15 5 16 16 6 17 17 6 18 18 16 19 19 15 20 20 18 21 21 17 22 22 23 35 35 24 36 36 25 37 37 26 38 38 24 39 39 23 40 40 26 41 41 25 42 42 123.8276 123.4672 112.6298 123.47 123.8248 112.6302 110.5308 110.2062 110.4172 110.0928 109.4257 106.0724 110.5313 110.4171 110.206 109.4239 110.0932 106.0737 110.992 108.497 108.1609 110.4218 110.8757 107.7868 110.9903 108.1611 108.4976 110.8774 110.4209 107.7869 124.6919 130.5658 104.7422 124.3775 130.8198 104.7986 124.3764 130.8215 104.798 124.6919 130.5659 104.7421 108.9324 129.8408 121.2268 108.8852 129.869 121.2457 108.8858 129.8686 121.2454 108.932 129.8411 121.2269 117.6787 121.4536 120.8677 117.6693 121.4604 120.8703 117.6695 121.4603 120.8702 117.6787 121.4536 120.8677 121.0911 118.8778 120.0311 121.0884 118.8784 120.0332 121.0883 118.8784 120.0333 121.0911 118.8778 120.0311 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 12 12 12 9 9 12 12 9 9 11 11 13 13 13 14 14 14 10 10 14 14 10 10 13 13 9 9 9 27 27 27 28 28 28 8 8 8 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 1 1 5 5 2 2 5 5 3 3 6 6 4 4 6 6 11 11 19 19 11 11 16 16 12 12 15 15 13 13 21 21 13 13 18 18 14 14 17 17 15 15 35 35 16 16 36 36 17 17 37 37 18 18 38 38 19 19 39 39 21 21 41 41 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 9 9 9 9 9 9 11 11 11 11 12 12 12 12 10 10 10 10 10 10 13 13 13 13 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 19 19 19 19 20 20 20 20 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 24 24 24 24 26 26 26 26 7 31 32 7 31 32 1 15 1 15 2 16 2 16 8 33 34 8 33 34 3 17 3 17 4 18 4 18 10 29 30 10 29 30 10 29 30 5 31 32 5 31 32 5 31 32 6 33 34 6 33 34 6 33 34 16 19 16 19 15 20 15 20 18 21 18 21 17 22 17 22 12 20 12 20 23 35 23 35 24 36 24 36 14 22 14 22 25 37 25 37 26 38 26 38 24 39 24 39 23 40 23 40 26 41 26 41 25 42 25 42 20 40 20 40 22 42 22 42 -71.4042 50.0929 166.7558 105.2015 -133.3014 -16.6385 -2.0537 178.0563 -178.9863 1.1237 2.6821 -177.9861 179.6276 -1.0407 105.2148 -16.6264 -133.2899 -71.401 166.7578 50.0943 2.6714 -177.9981 179.6259 -1.0436 -2.039 178.0692 -178.9809 1.1273 -175.8668 -54.6472 62.2126 62.2132 -176.5671 -59.7074 -54.6452 66.5744 -176.5658 -175.5593 64.0786 -55.3186 -53.5727 -173.9347 66.6681 62.6329 -57.7291 -177.1263 -175.5374 -55.2964 64.1015 62.6559 -177.1031 -57.7052 -53.5504 66.6906 -173.9115 179.3696 -0.6209 -0.7495 179.2599 179.7906 -0.0872 0.5194 -179.3584 179.7901 -0.0868 0.5203 -179.3566 179.3647 -0.6261 -0.7524 179.2568 0.1443 -179.9654 -179.8642 0.026 179.9323 -0.0653 -0.0572 179.9452 179.8934 -0.1156 0.0287 -179.9804 0.1455 -179.8628 -179.965 0.0267 179.8924 -0.1168 0.0285 -179.9806 179.9319 -0.066 -0.0579 179.9442 0.035 -179.9661 -179.9675 0.0314 -0.0508 179.9563 179.9582 -0.0347 -0.0512 179.9561 179.9579 -0.0349 0.0351 -179.9659 -179.967 0.032 0.0194 -179.9878 -179.9794 0.0133 0.0198 -179.9792 -179.9876 0.0135 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 17766 NPrTT= 92400 LenC2= 13086 LenP2D= 40712. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 6.43D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00095 0.00121 0.00280 0.00312 0.00547 0.00842 0.00867 0.01032 0.01065 0.01225 0.01337 0.01603 0.01653 0.01681 0.01718 0.01809 0.01986 0.01992 0.02049 0.02064 0.02066 0.02070 0.02127 0.02131 0.02198 0.02221 0.02224 0.02232 0.03647 0.03662 0.04001 0.04136 0.04282 0.04511 0.04847 0.04858 0.05049 0.05182 0.05319 0.08048 0.08111 0.09387 0.09541 0.11894 0.11998 0.12731 0.12836 0.15492 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16009 0.21854 0.21878 0.22000 0.22000 0.22074 0.22613 0.22806 0.23679 0.23998 0.24527 0.24543 0.24888 0.24954 0.24999 0.24999 0.25000 0.25001 0.25018 0.25155 0.26175 0.28803 0.28854 0.29649 0.30771 0.30783 0.31752 0.31772 0.32012 0.32127 0.32384 0.32548 0.32576 0.32621 0.32795 0.32906 0.34316 0.34674 0.34675 0.34675 0.34690 0.34723 0.34724 0.34724 0.34737 0.35432 0.36073 0.36892 0.38497 0.38817 0.39658 0.40365 0.40773 0.40813 0.42638 0.44539 0.46079 0.46151 0.47885 0.47903 0.49123 0.52209 0.88560 1.03505 1.03582 1.03703 RFO step: Lambda=-8.68105176D-09. 1 2 3 0.00274757 0.00000217 0.00000000 0.00000092 0.00000001 0.00000001 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 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 2.37385 2.37385 2.37387 2.37383 2.77799 2.69514 2.69514 2.77800 2.69511 2.69516 2.91703 2.92231 2.09231 2.09229 2.92231 2.09230 2.09230 2.08795 2.08795 2.08796 2.08794 2.83354 2.83360 2.83355 2.83359 2.67696 2.65039 2.65039 2.67696 2.65040 2.65039 2.68287 2.06824 2.68289 2.06824 2.68287 2.06824 2.68288 2.06824 2.67958 2.06974 2.06974 2.67957 2.06974 2.06974 2.16391 2.16402 1.95504 2.16404 2.16389 1.95504 1.94175 1.91845 1.91837 1.90289 1.90282 1.87834 1.94176 1.91827 1.91853 1.90288 1.90283 1.87835 1.96395 1.87592 1.87584 1.92117 1.92119 1.90409 1.96396 1.87596 1.87578 1.92116 1.92120 1.90408 2.18052 2.26033 1.84232 2.18058 2.26031 1.84228 2.18052 2.26032 1.84232 2.18058 2.26032 1.84228 1.89255 2.27080 2.11983 1.89258 2.27083 2.11978 1.89255 2.27083 2.11981 1.89258 2.27080 2.11981 2.05152 2.10834 2.12332 2.05154 2.10835 2.12330 2.05153 2.10834 2.12332 2.05153 2.10835 2.12331 2.11184 2.08821 2.08313 2.11185 2.08820 2.08313 2.11185 2.08821 2.08313 2.11185 2.08821 2.08312 -1.55767 0.56024 2.60764 1.56014 -2.60514 -0.55774 -0.02314 3.12375 3.13972 0.00343 0.02261 -3.12375 -3.14026 -0.00343 1.55726 -0.56067 -2.60806 -1.56060 2.60466 0.55726 0.02313 -3.12387 -3.13969 -0.00350 -0.02267 3.12383 3.14015 0.00346 3.14033 -1.03348 1.03085 1.03083 3.14021 -1.07865 -1.03349 1.07588 3.14021 3.14076 1.04888 -1.05062 -1.02381 -3.11570 1.06799 1.02230 -1.06959 3.11410 3.14059 -1.05065 1.04884 1.02219 3.11414 -1.06955 -1.02392 1.06802 -3.11567 -3.13798 0.00216 -0.00202 3.13813 3.13855 -0.00159 0.00202 -3.13812 3.13796 -0.00221 0.00211 -3.13806 -3.13838 0.00173 -0.00199 3.13812 0.00000 3.14029 -3.14030 0.00000 -3.14102 0.00016 -0.00104 3.14015 3.14100 -0.00022 0.00102 -3.14020 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0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00065 -0.00059 -0.00057 -0.00058 -0.00051 -0.00050 0.00046 -0.00002 0.00040 -0.00008 0.00038 -0.00013 0.00045 -0.00006 0.00070 0.00081 0.00078 0.00057 0.00068 0.00065 -0.00052 0.00000 -0.00040 0.00011 -0.00030 0.00013 -0.00041 0.00002 0.00082 0.00094 0.00094 0.00092 0.00104 0.00104 0.00093 0.00105 0.00105 0.00125 0.00121 0.00121 0.00109 0.00105 0.00105 0.00111 0.00107 0.00107 0.00111 0.00098 0.00098 0.00096 0.00083 0.00083 0.00094 0.00081 0.00081 -0.00031 -0.00040 0.00020 0.00011 -0.00035 -0.00045 0.00019 0.00009 0.00034 0.00041 -0.00021 -0.00014 0.00030 0.00039 -0.00015 -0.00007 -0.00024 -0.00015 -0.00016 -0.00007 0.00015 0.00008 0.00005 -0.00002 0.00016 0.00010 0.00004 -0.00002 0.00022 0.00015 0.00016 0.00008 -0.00015 -0.00007 -0.00007 0.00001 -0.00014 -0.00009 -0.00005 0.00000 0.00000 -0.00003 0.00007 0.00004 0.00000 -0.00003 0.00006 0.00003 0.00002 0.00004 -0.00006 -0.00004 0.00000 0.00002 -0.00005 -0.00003 -0.00003 0.00001 0.00001 0.00004 0.00001 0.00000 0.00000 -0.00002 2.37388 2.37388 2.37390 2.37387 2.77798 2.69509 2.69515 2.77798 2.69513 2.69511 2.91704 2.92231 2.09231 2.09229 2.92232 2.09230 2.09230 2.08795 2.08795 2.08796 2.08794 2.83354 2.83357 2.83352 2.83359 2.67697 2.65039 2.65039 2.67696 2.65040 2.65038 2.68287 2.06824 2.68288 2.06823 2.68287 2.06824 2.68288 2.06823 2.67957 2.06973 2.06974 2.67957 2.06973 2.06974 2.16403 2.16392 1.95503 2.16397 2.16398 1.95503 1.94173 1.91834 1.91847 1.90288 1.90286 1.87834 1.94172 1.91838 1.91842 1.90293 1.90281 1.87835 1.96395 1.87592 1.87584 1.92122 1.92112 1.90410 1.96397 1.87588 1.87587 1.92111 1.92121 1.90410 2.18053 2.26030 1.84234 2.18055 2.26033 1.84229 2.18051 2.26033 1.84234 2.18058 2.26030 1.84229 1.89254 2.27081 2.11983 1.89257 2.27083 2.11978 1.89254 2.27083 2.11981 1.89257 2.27081 2.11980 2.05152 2.10834 2.12333 2.05153 2.10835 2.12330 2.05152 2.10834 2.12332 2.05153 2.10835 2.12331 2.11185 2.08821 2.08312 2.11185 2.08820 2.08313 2.11185 2.08820 2.08313 2.11185 2.08821 2.08312 -1.55832 0.55965 2.60707 1.55956 -2.60565 -0.55823 -0.02268 3.12373 3.14012 0.00334 0.02299 -3.12388 -3.13981 -0.00349 1.55796 -0.55986 -2.60728 -1.56003 2.60534 0.55792 0.02261 -3.12387 -3.14009 -0.00339 -0.02296 3.12396 3.13974 0.00348 3.14116 -1.03254 1.03179 1.03176 3.14125 -1.07761 -1.03256 1.07693 3.14126 -3.14117 1.05008 -1.04941 -1.02272 -3.11465 1.06904 1.02341 -1.06852 3.11517 -3.14149 -1.04968 1.04981 1.02315 3.11497 -1.06872 -1.02299 1.06883 -3.11486 -3.13829 0.00177 -0.00181 3.13824 3.13820 -0.00205 0.00221 -3.13804 3.13830 -0.00179 0.00190 -3.13820 -3.13807 0.00212 -0.00215 3.13805 -0.00025 3.14014 -3.14046 -0.00007 -3.14087 0.00024 -0.00099 3.14013 3.14116 -0.00012 0.00106 -3.14022 0.00015 -3.14019 3.14040 0.00006 3.14093 -0.00024 0.00100 -3.14016 -3.14110 0.00011 -0.00106 3.14015 0.00105 -3.14091 -3.14006 0.00117 -0.00099 3.14084 3.14029 -0.00107 -0.00106 3.14088 3.14010 -0.00115 0.00099 -3.14085 -3.14021 0.00113 -0.00007 3.14129 -3.14130 0.00006 0.00007 -3.14127 3.14132 -0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.009349 0.002747 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.052907e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 11 12 13 14 15 15 16 17 17 18 19 19 20 20 21 21 22 22 23 23 24 25 25 26 11 12 13 14 9 11 12 10 13 14 8 9 27 28 10 29 30 31 32 33 34 15 16 17 18 16 19 20 18 21 22 23 35 24 36 25 37 26 38 24 39 40 26 41 42 1.2562 1.2562 1.2562 1.2562 1.4701 1.4262 1.4262 1.4701 1.4262 1.4262 1.5436 1.5464 1.1072 1.1072 1.5464 1.1072 1.1072 1.1049 1.1049 1.1049 1.1049 1.4994 1.4995 1.4995 1.4995 1.4166 1.4025 1.4025 1.4166 1.4025 1.4025 1.4197 1.0945 1.4197 1.0945 1.4197 1.0945 1.4197 1.0945 1.418 1.0953 1.0953 1.418 1.0953 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 11 10 10 13 8 8 8 9 9 27 7 7 7 10 10 29 5 5 5 7 7 31 6 6 6 8 8 33 1 1 5 2 2 5 3 3 6 4 4 6 11 11 16 12 12 15 13 13 18 14 14 17 15 15 23 16 16 24 17 17 25 18 18 26 19 19 24 20 20 23 21 21 26 22 22 25 5 5 5 6 6 6 7 7 7 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 11 12 12 13 14 14 9 27 28 27 28 28 10 29 30 29 30 30 7 31 32 31 32 32 8 33 34 33 34 34 5 15 15 5 16 16 6 17 17 6 18 18 16 19 19 15 20 20 18 21 21 17 22 22 23 35 35 24 36 36 25 37 37 26 38 38 24 39 39 23 40 40 26 41 41 25 42 42 123.983 123.9894 112.0156 123.9906 123.9818 112.0156 111.2541 109.9191 109.9144 109.0274 109.0235 107.621 111.2547 109.909 109.9236 109.0269 109.0241 107.6213 112.5258 107.482 107.4779 110.075 110.0759 109.0961 112.5265 107.4847 107.4744 110.0745 110.0768 109.0958 124.9344 129.5074 105.5574 124.9382 129.5062 105.5549 124.9348 129.5069 105.5574 124.9378 129.5067 105.5548 108.4351 130.1073 121.4575 108.4366 130.1088 121.4546 108.4349 130.1091 121.456 108.4369 130.107 121.4561 117.5435 120.799 121.6575 117.5444 120.7994 121.6562 117.5439 120.7989 121.6572 117.544 120.7995 121.6564 120.9998 119.6459 119.3544 121.0001 119.6453 119.3546 121.0001 119.6454 119.3546 120.9999 119.6459 119.3543 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 12 12 12 9 9 12 12 9 9 11 11 13 13 13 14 14 14 10 10 14 14 10 10 13 13 9 9 9 27 27 27 28 28 28 8 8 8 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 1 1 5 5 2 2 5 5 3 3 6 6 4 4 6 6 11 11 19 19 11 11 16 16 12 12 15 15 13 13 21 21 13 13 18 18 14 14 17 17 15 15 35 35 16 16 36 36 17 17 37 37 18 18 38 38 19 19 39 39 21 21 41 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 9 9 9 9 9 9 11 11 11 11 12 12 12 12 10 10 10 10 10 10 13 13 13 13 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 19 19 19 19 20 20 20 20 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 24 24 24 24 26 26 26 7 31 32 7 31 32 1 15 1 15 2 16 2 16 8 33 34 8 33 34 3 17 3 17 4 18 4 18 10 29 30 10 29 30 10 29 30 5 31 32 5 31 32 5 31 32 6 33 34 6 33 34 6 33 34 16 19 16 19 15 20 15 20 18 21 18 21 17 22 17 22 12 20 12 20 23 35 23 35 24 36 24 36 14 22 14 22 25 37 25 37 26 38 26 38 24 39 24 39 23 40 23 40 26 41 26 41 25 42 25 42 20 40 20 40 22 42 22 -89.2477 32.0993 149.407 89.3894 -149.2636 -31.9559 -1.3261 178.9775 179.8929 0.1965 1.2954 -178.9775 -179.9236 -0.1965 89.2247 -32.1239 -149.4308 -89.4157 149.2358 31.9288 1.3251 -178.9845 -179.891 -0.2006 -1.2987 178.9822 179.9173 0.1982 179.9277 -59.214 59.0632 59.0624 179.9207 -61.8021 -59.2149 61.6434 179.9205 -180.0476 60.0962 -60.1961 -58.6602 -178.5164 61.1913 58.5733 -61.2829 178.4248 -180.0577 -60.1981 60.0941 58.5674 178.4271 -61.2808 -58.6664 61.1932 -178.5147 -179.7931 0.124 -0.1157 179.8014 179.8259 -0.0912 0.1159 -179.8013 179.7919 -0.1264 0.1208 -179.7974 -179.8157 0.0994 -0.1142 179.8009 -0.0001 179.9256 -179.9258 0.0 -179.9672 0.0093 -0.0594 179.9171 179.9662 -0.0125 0.0583 -179.9204 -0.0041 -179.928 179.9226 -0.0013 179.9706 -0.0097 0.0615 -179.9188 -179.9636 0.0115 -0.058 179.9171 0.0603 -179.9588 -179.916 0.0649 -0.0568 179.9586 179.9217 -0.0629 -0.0622 179.9569 179.9178 -0.0631 0.0566 -179.9587 -179.9182 0.0664 -0.0024 179.9823 -179.9833 0.0013 0.0034 -179.9813 179.9844 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 332.22499999999974 AuxInfo=1/0/N:23,24,25,26,7,8,19,20,21,22,9,10,15,16,17,18,11,12,13,14,5,6,1,2,3,4/E:(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)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1,26.1/rA:42O1O1O1O1NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5s7;s6s8;s1s5;s2s5;s3s6;s4s6;s11;s12s15;s13;s14s17;s15;s16;s17;s18;s19;s20s23;s21;s22s25;s7;s7;s8;s8;s9;s9;s10;s10;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.631018 0.000000 8.133715 7.433722 0.000000 6.732584 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12.891003 12.812135 1.419714 2.469805 14.145678 13.999214 0.000000 5.269555 4.592500 11.120778 11.414369 4.687142 10.687225 6.869219 8.375090 6.144203 9.278376 4.276815 3.864998 11.442841 11.587145 2.798718 2.413359 12.813956 12.891379 2.469792 1.419723 14.001799 14.145555 1.417971 0.000000 11.412421 11.121918 4.592489 5.269578 10.686805 4.687144 8.374854 6.868892 9.277896 6.144207 11.585957 11.443238 3.864965 4.276861 12.890572 12.813991 2.413349 2.798736 14.144388 14.002217 1.419716 2.469798 15.239770 15.175006 0.000000 11.116202 11.418363 5.269591 4.592458 10.687086 4.687140 8.374949 6.869342 9.278611 6.144179 11.440403 11.588917 4.276837 3.864971 12.812203 12.891912 2.798736 2.413349 13.998839 14.146887 2.469796 1.419721 15.173055 15.240508 1.417969 0.000000 4.310935 3.191555 4.636208 5.467689 2.750399 4.158393 1.107202 2.184772 2.175717 2.788495 3.789316 3.184708 4.850360 5.267368 4.654003 4.374253 6.247592 6.446660 5.939876 5.490616 7.451161 7.788320 6.802067 6.613638 8.642098 8.787229 0.000000 3.187923 4.312479 5.469080 4.634583 2.749664 4.158566 1.107190 2.184703 2.175657 2.789647 3.182156 3.789823 5.267909 4.849422 4.372399 4.653553 6.446474 6.246658 5.488241 5.939780 7.788190 7.449741 6.611877 6.801272 8.786566 8.640893 1.787166 0.000000 4.633486 5.469911 4.309568 3.191979 4.158508 2.749689 2.184641 1.107199 2.789548 2.175707 4.848870 5.268348 3.788033 3.184318 6.246386 6.446663 4.652747 4.373375 7.449295 7.788542 5.938479 5.489810 8.640678 8.786705 6.800756 6.612584 3.100789 2.533332 0.000000 5.466795 4.637216 3.187643 4.313955 4.158404 2.750407 2.184825 1.107195 2.788557 2.175669 5.266876 4.850847 3.182630 3.791176 6.446379 6.247765 4.373477 4.654998 7.787857 7.451485 5.489307 5.941416 8.786962 8.642179 6.613219 6.802863 2.534669 3.100865 1.787171 0.000000 2.652570 3.938129 6.295184 5.587374 2.087516 5.207440 2.187510 2.799011 1.104898 4.232690 2.674542 3.377505 6.109836 5.753939 4.068127 4.370121 7.123078 6.943246 5.279837 5.749649 8.336950 8.022528 6.466847 6.661156 9.258221 9.120458 3.094039 2.521339 2.581789 3.142121 0.000000 3.938670 2.651654 5.582256 6.301227 2.087459 5.208126 2.187518 2.799828 1.104893 4.232463 3.377883 2.673966 5.751995 6.113712 4.370296 4.067899 6.943347 7.126039 5.749924 5.279531 8.021813 8.341198 6.661282 6.466729 9.121399 9.261369 2.520811 3.093980 3.145105 2.581629 1.800100 0.000000 6.297793 5.585907 2.653058 3.937848 5.208083 2.087555 2.799837 2.187505 4.232458 1.104900 6.111783 5.753868 2.674832 3.377402 7.124942 6.944136 4.068307 4.370134 8.339362 8.023280 5.280090 5.749616 9.260386 9.121889 6.467022 6.661215 2.581555 3.145196 3.094013 2.520752 4.781332 4.428665 0.000000 5.583621 6.298533 3.938922 2.651131 5.207494 2.087415 2.799029 2.187528 4.232711 1.104890 5.752035 6.111738 3.377968 2.673657 6.942299 7.124024 4.370234 4.067668 8.020819 8.338558 5.749896 5.279214 9.119679 9.258921 6.661152 6.466483 3.142068 2.581915 2.521403 3.094011 4.430428 4.781351 1.800096 0.000000 3.063257 5.766840 10.965939 9.815257 4.243745 9.817685 6.180239 7.572805 5.493277 8.478771 2.936182 4.539821 10.899718 10.334223 2.176436 3.452228 12.061255 11.759294 1.094466 3.974800 13.383386 12.825334 2.201015 3.468773 14.338700 14.085402 6.439016 5.691037 7.595733 8.171020 5.488650 6.265003 8.699857 8.156970 0.000000 5.766799 3.063319 9.820634 10.967090 4.243770 9.820678 6.181836 7.574968 5.493411 8.480694 4.539779 2.936242 10.338737 10.902228 3.452205 2.176441 11.764079 12.064925 3.974798 1.094463 12.831094 13.387059 3.468772 2.201007 14.091005 14.343377 5.694166 6.439673 8.172706 7.598986 6.264588 5.488171 8.159998 8.699665 5.069171 0.000000 10.963725 9.820432 3.063314 5.766830 9.818735 4.243765 7.573778 6.180238 8.478452 5.493402 10.899616 10.337761 2.936224 4.539823 12.062849 11.762874 2.176440 3.452217 13.384733 12.830411 1.094466 3.974799 14.341572 14.089967 2.201014 3.468774 7.598345 8.172070 6.437497 5.691796 8.696927 8.157278 5.489011 6.265080 13.737442 12.772772 0.000000 9.815587 10.969415 5.766810 3.063260 9.819808 4.243749 7.574142 6.182009 8.481225 5.493293 10.335350 10.902473 4.539777 2.936199 11.760565 12.063397 3.452214 2.176438 12.826022 13.385718 3.974797 1.094464 14.086403 14.340468 3.468769 2.201009 8.171764 7.596500 5.693665 6.441421 8.159938 8.702822 6.264451 5.487747 12.766286 13.740350 5.069170 0.000000 5.358071 6.359577 12.452935 11.969246 5.725053 11.651125 7.866752 9.369303 7.166879 10.238349 4.790877 5.370859 12.594222 12.356495 3.410608 3.893875 13.882484 13.753911 2.180241 3.454099 15.156385 14.916119 1.095257 2.175514 16.229592 16.119647 7.824484 7.533233 9.594880 9.825146 7.423976 7.720169 10.238261 10.014847 2.535970 4.366044 15.376983 14.957821 0.000000 6.359517 5.358116 11.973850 12.451088 5.725051 11.652364 7.867366 9.370158 7.166918 10.239133 5.370790 4.790931 12.359522 12.594137 3.893839 3.410622 13.756558 13.883415 3.454088 2.180243 14.919755 15.156789 2.175516 1.095257 16.122593 16.231078 7.535262 7.823917 9.825158 9.596823 7.719979 7.423796 10.017383 10.236895 4.366051 2.535948 14.962640 15.376211 2.491785 0.000000 12.448979 11.974575 5.358112 6.359539 11.651636 5.725053 9.369744 7.866818 10.238308 7.166921 12.592727 12.359563 4.790903 5.370836 13.882378 13.756299 3.410614 3.893856 15.155437 14.919880 2.180237 3.454094 16.230139 16.122346 1.095257 2.175514 9.596649 9.824917 7.823089 7.534522 10.235775 10.016471 7.424183 7.720061 15.374302 14.963352 2.535960 4.366044 17.232691 17.053947 0.000000 11.968710 12.455223 6.359554 5.358075 11.652091 5.725050 9.369897 7.867510 10.239449 7.166883 12.356663 12.595836 5.370813 4.790906 13.754301 13.883650 3.893857 3.410617 14.916068 15.157808 3.454090 2.180248 16.119925 16.230561 2.175512 1.095258 9.825521 9.595196 7.534276 7.825604 10.016079 10.239691 7.720012 7.423515 14.957177 15.378957 4.366048 2.535960 17.050387 17.233835 2.491782 0.000000 0.7101684 0.0600543 0.0566552 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= 269 269 269 269 269 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 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= 17766 NPrTT= 92400 LenC2= 12998 LenP2D= 40439. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 6.78D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 267 267 267 267 267 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1180.16923421736 -1179.84272038808 0.326513829276 -1180.56167679653 -0.718956408445 -1180.66374599651 -0.102069199986 -1180.67810532822 -0.014359331710 -1180.68274933517 -0.004644006951 -1180.68302093305 -0.000271597876 -1180.68302668786 -0.000005754807 -1180.68303166068 -0.000004972823 -1180.68290492637 0.000126734309 -1180.68290488010 0.000000046273 -1180.68290520535 -0.000000325250 -1180.68290536006 -0.000000154710 -1180.68290540001 -0.000000039955 -1180.68290540041 -0.000000000399 -1180.68290540053 -0.000000000120 -1180.68290540057 -0.000000000035 -1180.68290540 17 1.176051006717e+03 -6.823226193966e+03 2.431873845130e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854693. IVT= 277930 IEndB= 277930 NGot= 939524096 MDV= 24246136 LenX= 24246136 LenY= 24160431 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.31273204e-04 1.61130566e-01 2.10597240e-03 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.026674229 -0.072212075 -0.021025045 -0.023523311 0.066978546 0.034287087 0.023271726 0.068055534 -0.032283441 0.026948790 -0.072703573 0.018882504 -0.000497316 0.000803161 0.002212026 0.000511276 0.000881413 -0.002200363 0.001285026 -0.001989890 -0.002890573 -0.001264312 -0.002073287 0.002875687 0.008298619 -0.001056611 0.003007329 -0.008333983 -0.001006530 -0.003113735 0.022339388 0.074810274 0.024736202 0.019584979 -0.070255894 -0.033032576 -0.019314420 -0.071290470 0.030936961 -0.022630979 0.075408593 -0.022517492 -0.015510550 0.009806992 0.008651190 -0.015644366 -0.012381030 -0.000356647 0.015677487 -0.012326756 -0.000012647 0.015460668 0.010147875 -0.008366953 0.010449088 -0.009377981 -0.007106034 0.010770104 0.011392272 0.001106925 -0.010811361 0.011376072 -0.000767327 -0.010417209 -0.009615330 0.006823199 0.004393298 -0.015149216 -0.007481657 0.005034565 0.016054355 0.004938108 -0.005091365 0.016169525 -0.004445492 -0.004325266 -0.015394199 0.007033618 0.000082160 0.001238755 0.002279404 -0.000605577 0.000497098 0.002657089 0.000612334 0.000582904 -0.002638759 -0.000096680 0.001301868 -0.002251023 0.000748559 0.003929827 -0.003358620 0.003995901 -0.003484180 -0.005098237 -0.003978904 -0.003646024 0.004998411 -0.000746591 0.003830095 0.003512734 -0.000744396 -0.002524446 -0.000796596 -0.000673636 0.002391815 0.001184426 0.000669333 0.002427669 -0.001114502 0.000751488 -0.002545025 0.000722425 0.002781680 -0.000333096 -0.001009466 0.002813389 0.000841212 -0.000541451 -0.002814755 0.000813485 0.000562808 -0.002780654 -0.000373723 0.001000502 0.075408593 0.021024037 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1180.70358374589 -1180.70363102186 -0.000047275963 -1180.70362953240 0.000001489458 -1180.70363130514 -0.000001772745 -1180.70363131578 -0.000000010632 -1180.70363135180 -0.000000036020 -1180.70363135216 -0.000000000365 -1180.70363135241 -0.000000000247 -1180.70363135241 0.000000000000 -1180.70363135 9 1.175068962708e+03 -6.790102161400e+03 2.415822171409e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854693. IVT= 277930 IEndB= 277930 NGot= 939524096 MDV= 24246136 LenX= 24246136 LenY= 24160431 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.15147 0.03785 0.42470 1.15925 0.83094 0.82704 0.71336 0.98347 0.97041 1.11915 0.15146 0.03788 0.42467 1.17428 0.81424 0.72488 0.62194 0.85392 0.93600 0.87361 0.04390 0.20434 0.11522 1.17428 0.81424 0.72488 0.62194 0.85392 0.93600 0.87361 0.04390 0.20433 0.11523 1.17430 0.81423 0.73287 0.65193 0.74637 0.98524 0.91068 0.02377 0.20581 0.13548 1.17430 0.81423 0.73287 0.65193 0.74637 0.98523 0.91069 0.02377 0.20581 0.13548 1.17454 0.81388 0.79220 0.23518 0.89360 0.84864 0.74536 0.15638 0.08762 0.16910 1.17454 0.81388 0.79220 0.23512 0.89371 0.84812 0.74575 0.15628 0.08842 0.16850 1.17454 0.81388 0.79220 0.23518 0.89354 0.84873 0.74532 0.15647 0.08747 0.16915 1.17454 0.81388 0.79220 0.23512 0.89378 0.84801 0.74579 0.15619 0.08858 0.16844 1.17431 0.81377 0.75049 0.49862 0.90353 0.92166 0.79700 -0.02051 -0.22859 0.21005 1.17431 0.81377 0.75049 0.49862 0.90345 0.92204 0.79668 -0.02042 -0.22881 0.21027 1.17431 0.81377 0.75049 0.49864 0.90358 0.92157 0.79704 -0.02057 -0.22851 0.21002 1.17431 0.81377 0.75050 0.49860 0.90341 0.92211 0.79665 -0.02038 -0.22882 0.21027 1.17439 0.81402 0.75539 0.55929 0.89938 0.96044 0.74870 0.05518 0.18372 0.20319 1.17439 0.81402 0.75539 0.55928 0.89938 0.96040 0.74873 0.05520 0.18359 0.20331 1.17439 0.81402 0.75539 0.55929 0.89938 0.96043 0.74871 0.05516 0.18376 0.20319 1.17439 0.81402 0.75539 0.55928 0.89939 0.96038 0.74874 0.05521 0.18356 0.20333 1.17444 0.81415 0.75932 0.52473 0.92330 0.91748 0.75369 0.11795 -0.00486 0.23120 1.17444 0.81415 0.75932 0.52473 0.92323 0.91779 0.75344 0.11764 -0.00331 0.22997 1.17444 0.81415 0.75932 0.52472 0.92335 0.91741 0.75372 0.11814 -0.00515 0.23131 1.17444 0.81415 0.75932 0.52473 0.92320 0.91785 0.75342 0.11744 -0.00298 0.22984 0.51241 0.26075 0.51241 0.26060 0.51241 0.26073 0.51241 0.26063 0.50956 0.24580 0.50955 0.24578 0.50956 0.24578 0.50955 0.24580 0.51083 0.21913 0.51083 0.21913 0.51083 0.21913 0.51083 0.21913 0.51422 0.24686 0.51422 0.24686 0.51422 0.24686 0.51422 0.24686 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 C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.198216 -0.198215 -0.198225 -0.198206 -0.217644 -0.217647 -0.362332 -0.362323 -0.380677 -0.380678 0.083507 0.083491 0.083530 0.083468 0.179665 0.179586 0.179672 0.179579 -0.353706 -0.353707 -0.353706 -0.353706 -0.211404 -0.211407 -0.211404 -0.211406 0.226846 0.226991 0.226869 0.226964 0.244639 0.244671 0.244656 0.244655 0.270036 0.270037 0.270033 0.270038 0.238918 0.238920 0.238917 0.238921 0.00000 -4.12191560e-06 -2.22608161e-03 -9.30779078e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -0.0057 -0.0002 0.0057 -75.5482 -169.9151 -150.0029 0.3662 -13.9872 -0.3219 56.2739 -38.0931 -18.1808 0.3662 -13.9872 -0.3219 0.1187 -0.4929 0.8741 0.0957 -0.4752 0.1391 0.1449 0.0130 0.3196 0.0152 -15560.6239 -1760.4998 -435.7429 3.7100 -857.4111 -13.9419 -11.5312 74.8556 -9.1951 -3709.5676 -3918.7033 -347.8268 1.9341 -99.5453 -10.9658 0 -1180.7036314 6.168E-9 7.781E-6 41.8382551,-28.3212708,-13.5169844,0.2722945,-10.3991205,-0.2393089 C01 [X(C20H16N2O4)] -0.0000041 -0.0022261 -0.0000931 @ 0.000001575 0.000000014 -0.000010179 0.000009584 -0.000008426 0.000010051 -0.000004463 -0.000012546 0.000014745 -0.000004640 -0.000002672 -0.000005052 -0.000004089 -0.000003352 0.000000449 0.000008271 -0.000008971 0.000005895 -0.000002066 0.000002463 -0.000012952 0.000001078 -0.000004670 0.000012101 -0.000009205 0.000009421 0.000002294 0.000008999 0.000003905 -0.000000034 0.000005363 -0.000004288 0.000028325 -0.000015446 0.000013953 -0.000033541 -0.000006126 0.000019229 -0.000042355 0.000008773 -0.000000181 0.000021205 -0.000002270 0.000000126 -0.000004898 0.000005559 0.000000631 0.000008902 0.000000627 -0.000000139 0.000012133 -0.000001290 -0.000003349 -0.000007542 0.000004214 0.000004800 0.000000185 0.000000686 -0.000003770 0.000000019 0.000000620 -0.000003982 0.000005023 -0.000004973 0.000003384 -0.000004286 0.000000325 -0.000003555 0.000001752 -0.000002498 0.000005781 0.000001193 0.000001191 0.000005698 -0.000003329 0.000000403 -0.000006247 -0.000000072 0.000001354 0.000000345 0.000004467 0.000002122 -0.000000275 -0.000001344 -0.000002833 0.000002168 0.000001299 -0.000001443 0.000001037 -0.000004395 0.000003028 0.000000043 0.000002270 0.000000427 -0.000004642 0.000004168 -0.000003622 -0.000002916 -0.000002870 0.000000420 0.000000949 -0.000004093 -0.000000863 0.000000130 0.000000044 -0.000000718 0.000001866 0.000001176 0.000000261 -0.000000154 -0.000001773 0.000001535 -0.000001082 0.000001535 0.000000211 0.000001166 0.000001077 0.000000269 0.000000021 -0.000000087 -0.000000774 -0.000001452 -0.000001788 0.000000428 -0.000000460 0.000000283 332.22499999999974 AuxInfo=1/0/N:23,24,25,26,7,8,19,20,21,22,9,10,15,16,17,18,11,12,13,14,5,6,1,2,3,4/E:(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)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1,26.1/rA:42O1O1O1O1NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5s7;s6s8;s1s5;s2s5;s3s6;s4s6;s11;s12s15;s13;s14s17;s15;s16;s17;s18;s19;s20s23;s21;s22s25;s7;s7;s8;s8;s9;s9;s10;s10;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000254440 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C20H16N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 332.22499999999974 0 1 AuxInfo=1/0/N:23,24,25,26,7,8,19,20,21,22,9,10,15,16,17,18,11,12,13,14,5,6,1,2,3,4/E:(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)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1,26.1/rA:42O1O1O1O1NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5s7;s6s8;s1s5;s2s5;s3s6;s4s6;s11;s12s15;s13;s14s17;s15;s16;s17;s18;s19;s20s23;s21;s22s25;s7;s7;s8;s8;s9;s9;s10;s10;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24893.inp" -scrdir="/scratch/" chk=000254440-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 000254440 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000048 0.000009 0.010155 0.003429 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.026634e-08 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2018.5073656359 292 688 292 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 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 0 332.22499999999974 AuxInfo=1/0/N:23,24,25,26,7,8,19,20,21,22,9,10,15,16,17,18,11,12,13,14,5,6,1,2,3,4/E:(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)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1,26.1/rA:42O1O1O1O1NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5s7;s6s8;s1s5;s2s5;s3s6;s4s6;s11;s12s15;s13;s14s17;s15;s16;s17;s18;s19;s20s23;s21;s22s25;s7;s7;s8;s8;s9;s9;s10;s10;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.709346 0.000000 8.396737 6.955892 0.000000 6.952730 8.400915 4.709347 0.000000 2.379898 2.379939 7.045920 7.047259 0.000000 7.044745 7.048360 2.379901 2.379937 6.332141 0.000000 3.655582 3.657853 4.804945 4.805465 2.508842 3.865894 0.000000 4.803680 4.806649 3.655393 3.658133 3.865878 2.508854 1.543623 0.000000 2.973360 2.973555 5.840589 5.844256 1.470051 5.058843 1.546422 2.550462 0.000000 5.841226 5.843524 2.973518 2.973404 5.058839 1.470054 2.550471 1.546422 3.925535 0.000000 1.256186 3.565887 8.170039 7.457698 1.426205 7.146691 3.401808 4.762533 2.557123 5.850903 0.000000 3.565865 1.256187 7.459347 8.172174 1.426204 7.148558 3.403116 4.764083 2.557199 5.852158 2.364971 0.000000 8.168864 7.460425 1.256197 3.565874 7.147270 1.426193 4.763177 3.401709 5.850583 2.557205 8.132079 7.782759 0.000000 7.456578 8.173309 3.565881 1.256177 7.148007 1.426216 4.763491 3.403272 5.852519 2.557122 7.780826 8.134372 2.364972 0.000000 2.494577 3.590866 9.215453 8.844989 2.330130 8.395641 4.558418 6.023391 3.757163 7.032807 1.499444 2.366154 9.311122 9.128961 0.000000 3.590823 2.494598 8.847108 9.215363 2.330119 8.396598 4.559003 6.024128 3.757192 7.033437 2.366104 1.499477 9.130559 9.311734 1.416586 0.000000 9.212892 8.848487 2.494590 3.590852 8.396003 2.330127 6.023752 4.558444 7.032728 3.757203 9.310191 9.131011 1.499452 2.366150 10.570838 10.476809 0.000000 8.843662 9.217972 3.590834 2.494585 8.396353 2.330119 6.023879 4.559115 7.033661 3.757158 9.128593 9.312747 2.366107 1.499468 10.475216 10.571872 1.416584 0.000000 3.203811 4.881552 10.535188 9.868388 3.707437 9.605671 5.829468 7.292210 5.094011 8.229764 2.631542 3.706400 10.588721 10.261072 1.402525 2.459162 11.826680 11.652382 0.000000 4.881497 3.203854 9.872310 10.535026 3.707438 9.607402 5.830422 7.293475 5.094076 8.230884 3.706339 2.631591 10.264058 10.589782 2.459129 1.402529 11.655341 11.828575 2.880387 0.000000 10.532353 9.872995 3.203853 4.881531 9.606320 3.707445 7.292815 5.829507 8.229626 5.094084 10.587918 10.263928 2.631573 3.706392 11.827197 11.654875 1.402531 2.459147 13.112760 12.795215 0.000000 9.867821 10.537970 4.881517 3.203811 9.606928 3.707428 7.293017 5.830559 8.231232 5.094010 10.261346 10.590724 3.706347 2.631560 11.652908 11.828119 2.459141 1.402524 12.791522 13.114468 2.880385 0.000000 4.592448 5.269615 11.416261 11.117183 4.687143 10.686453 6.868816 8.374543 6.144177 9.277879 3.864938 4.276883 11.587549 11.440618 2.413338 2.798756 12.891003 12.812135 1.419714 2.469804 14.145678 13.999214 0.000000 5.269555 4.592500 11.120778 11.414368 4.687143 10.687225 6.869220 8.375090 6.144203 9.278376 4.276815 3.864998 11.442841 11.587146 2.798719 2.413360 12.813956 12.891379 2.469792 1.419723 14.001799 14.145555 1.417970 0.000000 11.412421 11.121919 4.592489 5.269579 10.686806 4.687144 8.374854 6.868893 9.277896 6.144207 11.585957 11.443239 3.864965 4.276861 12.890572 12.813991 2.413349 2.798737 14.144389 14.002217 1.419716 2.469798 15.239771 15.175007 0.000000 11.116202 11.418364 5.269591 4.592459 10.687087 4.687140 8.374949 6.869343 9.278612 6.144180 11.440403 11.588917 4.276837 3.864971 12.812203 12.891912 2.798737 2.413350 13.998840 14.146888 2.469796 1.419721 15.173056 15.240509 1.417969 0.000000 4.310935 3.191555 4.636209 5.467689 2.750399 4.158394 1.107203 2.184772 2.175717 2.788495 3.789315 3.184708 4.850360 5.267368 4.654003 4.374253 6.247592 6.446661 5.939876 5.490616 7.451160 7.788320 6.802067 6.613638 8.642098 8.787230 0.000000 3.187923 4.312479 5.469080 4.634583 2.749664 4.158566 1.107190 2.184703 2.175657 2.789647 3.182156 3.789823 5.267909 4.849422 4.372399 4.653553 6.446473 6.246658 5.488241 5.939780 7.788190 7.449742 6.611878 6.801272 8.786567 8.640894 1.787166 0.000000 4.633486 5.469912 4.309568 3.191978 4.158509 2.749689 2.184641 1.107199 2.789549 2.175707 4.848870 5.268349 3.788033 3.184318 6.246387 6.446663 4.652746 4.373374 7.449295 7.788543 5.938478 5.489809 8.640679 8.786706 6.800756 6.612584 3.100790 2.533333 0.000000 5.466795 4.637217 3.187642 4.313954 4.158404 2.750406 2.184825 1.107196 2.788558 2.175668 5.266876 4.850848 3.182629 3.791176 6.446380 6.247765 4.373476 4.654997 7.787857 7.451486 5.489306 5.941416 8.786963 8.642180 6.613219 6.802863 2.534670 3.100865 1.787171 0.000000 2.652570 3.938130 6.295183 5.587373 2.087517 5.207440 2.187510 2.799010 1.104898 4.232689 2.674541 3.377506 6.109836 5.753939 4.068127 4.370121 7.123077 6.943245 5.279838 5.749650 8.336949 8.022528 6.466848 6.661157 9.258221 9.120458 3.094039 2.521339 2.581788 3.142121 0.000000 3.938669 2.651654 5.582256 6.301227 2.087459 5.208127 2.187518 2.799828 1.104893 4.232463 3.377882 2.673965 5.751995 6.113712 4.370296 4.067898 6.943347 7.126039 5.749924 5.279531 8.021813 8.341199 6.661281 6.466729 9.121400 9.261370 2.520811 3.093980 3.145105 2.581630 1.800101 0.000000 6.297792 5.585908 2.653058 3.937847 5.208082 2.087555 2.799836 2.187505 4.232458 1.104899 6.111782 5.753868 2.674832 3.377402 7.124942 6.944135 4.068307 4.370133 8.339362 8.023281 5.280090 5.749616 9.260386 9.121889 6.467022 6.661215 2.581555 3.145195 3.094013 2.520751 4.781331 4.428664 0.000000 5.583621 6.298533 3.938922 2.651131 5.207494 2.087415 2.799029 2.187528 4.232711 1.104891 5.752034 6.111738 3.377968 2.673658 6.942299 7.124024 4.370234 4.067668 8.020820 8.338558 5.749896 5.279214 9.119680 9.258921 6.661153 6.466484 3.142068 2.581915 2.521404 3.094011 4.430428 4.781352 1.800096 0.000000 3.063258 5.766840 10.965940 9.815257 4.243745 9.817686 6.180239 7.572805 5.493278 8.478771 2.936183 4.539821 10.899718 10.334224 2.176436 3.452229 12.061255 11.759294 1.094466 3.974800 13.383386 12.825334 2.201015 3.468773 14.338701 14.085403 6.439016 5.691037 7.595734 8.171021 5.488650 6.265003 8.699857 8.156970 0.000000 5.766799 3.063318 9.820634 10.967089 4.243769 9.820678 6.181836 7.574968 5.493411 8.480693 4.539779 2.936241 10.338736 10.902227 3.452205 2.176440 11.764078 12.064925 3.974797 1.094463 12.831093 13.387058 3.468772 2.201008 14.091005 14.343376 5.694166 6.439673 8.172706 7.598986 6.264587 5.488170 8.159997 8.699664 5.069170 0.000000 10.963725 9.820432 3.063314 5.766830 9.818735 4.243765 7.573777 6.180239 8.478452 5.493402 10.899616 10.337761 2.936224 4.539823 12.062849 11.762874 2.176441 3.452218 13.384733 12.830411 1.094466 3.974799 14.341572 14.089967 2.201015 3.468775 7.598345 8.172070 6.437497 5.691796 8.696927 8.157278 5.489010 6.265080 13.737442 12.772771 0.000000 9.815586 10.969416 5.766810 3.063261 9.819808 4.243749 7.574142 6.182009 8.481225 5.493293 10.335349 10.902473 4.539777 2.936199 11.760565 12.063397 3.452214 2.176438 12.826023 13.385718 3.974797 1.094464 14.086404 14.340468 3.468769 2.201009 8.171764 7.596500 5.693665 6.441421 8.159938 8.702823 6.264451 5.487748 12.766287 13.740350 5.069170 0.000000 5.358071 6.359577 12.452935 11.969245 5.725053 11.651125 7.866753 9.369303 7.166879 10.238349 4.790878 5.370859 12.594222 12.356495 3.410608 3.893876 13.882484 13.753911 2.180241 3.454099 15.156385 14.916120 1.095257 2.175514 16.229593 16.119648 7.824484 7.533233 9.594881 9.825147 7.423976 7.720168 10.238262 10.014848 2.535969 4.366044 15.376983 14.957822 0.000000 6.359518 5.358115 11.973850 12.451088 5.725051 11.652363 7.867366 9.370157 7.166917 10.239133 5.370791 4.790930 12.359521 12.594137 3.893839 3.410622 13.756557 13.883414 3.454088 2.180243 14.919755 15.156789 2.175516 1.095257 16.122593 16.231078 7.535261 7.823917 9.825158 9.596823 7.719979 7.423795 10.017383 10.236895 4.366051 2.535948 14.962640 15.376211 2.491785 0.000000 12.448979 11.974575 5.358112 6.359540 11.651636 5.725053 9.369744 7.866818 10.238309 7.166921 12.592727 12.359563 4.790903 5.370836 13.882379 13.756299 3.410614 3.893856 15.155437 14.919880 2.180237 3.454094 16.230140 16.122346 1.095256 2.175514 9.596649 9.824918 7.823089 7.534521 10.235775 10.016472 7.424183 7.720062 15.374303 14.963352 2.535960 4.366044 17.232692 17.053947 0.000000 11.968709 12.455224 6.359554 5.358075 11.652091 5.725050 9.369897 7.867511 10.239449 7.166883 12.356663 12.595836 5.370814 4.790905 13.754301 13.883650 3.893857 3.410618 14.916068 15.157809 3.454091 2.180248 16.119925 16.230561 2.175513 1.095258 9.825521 9.595197 7.534276 7.825604 10.016078 10.239692 7.720012 7.423515 14.957178 15.378957 4.366049 2.535960 17.050388 17.233835 2.491783 0.000000 C20H16N2O4 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 0 332.22499999999974 AuxInfo=1/0/N:23,24,25,26,7,8,19,20,21,22,9,10,15,16,17,18,11,12,13,14,5,6,1,2,3,4/E:(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)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1,26.1/rA:42O1O1O1O1NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5s7;s6s8;s1s5;s2s5;s3s6;s4s6;s11;s12s15;s13;s14s17;s15;s16;s17;s18;s19;s20s23;s21;s22s25;s7;s7;s8;s8;s9;s9;s10;s10;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7101684 0.0600543 0.0566552 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= 17766 NPrTT= 92400 LenC2= 12998 LenP2D= 40439. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 6.78D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 267 267 267 267 267 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1180.18091203346 -1179.68863014182 0.492281891636 -1180.38569149899 -0.697061357168 -1180.69473177481 -0.309040275818 -1180.69844805693 -0.003716282116 -1180.70349650354 -0.005048446611 -1180.70377366360 -0.000277160060 -1180.70380120595 -0.000027542355 -1180.70381121631 -0.000010010361 -1180.70363098653 0.000180229784 -1180.70363056793 0.000000418601 -1180.70363130116 -0.000000733233 -1180.70363148401 -0.000000182847 -1180.70363155581 -0.000000071803 -1180.70363155721 -0.000000001402 -1180.70363155737 -0.000000000152 -1180.70363155743 -0.000000000060 -1180.70363155742 0.000000000007 -1180.70363156 18 1.175068964029e+03 -6.790102092504e+03 2.415822131283e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=927855173. IVT= 278410 IEndB= 278410 NGot= 939524096 MDV= 24245656 LenX= 24245656 LenY= 24159951 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= 42778 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= 939523380 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=927589473. 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.83D-14 1.00D-09 XBig12= 8.77D+02 1.62D+01. AX will form 126 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 126 vectors produced by pass 1 Test12= 1.83D-14 1.00D-09 XBig12= 4.41D+02 3.32D+00. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 126 vectors produced by pass 2 Test12= 1.83D-14 1.00D-09 XBig12= 1.26D+00 1.14D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 126 vectors produced by pass 3 Test12= 1.83D-14 1.00D-09 XBig12= 8.94D-04 3.83D-03. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 100 vectors produced by pass 4 Test12= 1.83D-14 1.00D-09 XBig12= 1.89D-07 4.41D-05. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 18 vectors produced by pass 5 Test12= 1.83D-14 1.00D-09 XBig12= 1.27D-11 3.11D-07. 2 vectors produced by pass 6 Test12= 1.83D-14 1.00D-09 XBig12= 3.18D-15 6.11D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 624 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 242.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 351.488 -0.009 254.663 -44.105 -0.017 120.178 561.138 0.047 705.149 -100.275 -0.109 196.947 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4252.700S 2018-02-14T08:50:40.000+01:00 -18.77177 -18.77177 -18.77177 -18.77176 -14.05874 -14.05874 -10.02900 -10.02900 -10.02897 -10.02897 -9.94539 -9.94539 -9.94342 -9.94341 -9.94312 -9.94312 -9.93922 -9.93922 -9.93920 -9.93920 -9.93817 -9.93817 -9.93789 -9.93789 -9.90665 -9.90657 -0.98842 -0.98839 -0.97058 -0.97058 -0.88886 -0.88859 -0.81214 -0.81149 -0.75335 -0.74039 -0.71109 -0.71101 -0.71101 -0.67246 -0.63201 -0.62067 -0.62064 -0.58931 -0.56698 -0.56416 -0.56396 -0.54411 -0.52074 -0.51631 -0.47738 -0.47561 -0.46101 -0.45722 -0.43695 -0.43630 -0.43153 -0.43147 -0.43104 -0.41487 -0.41362 -0.41023 -0.40718 -0.39066 -0.38816 -0.38782 -0.37901 -0.37049 -0.36991 -0.35828 -0.35820 -0.35551 -0.34963 -0.34779 -0.33999 -0.33534 -0.33515 -0.33180 -0.32590 -0.31792 -0.29717 -0.26000 -0.25931 -0.25763 -0.25760 -0.24886 -0.24526 -0.24227 -0.23614 -0.22604 -0.22603 -0.12408 -0.12408 -0.07997 -0.07916 -0.02358 -0.02353 0.01189 0.01333 0.07397 0.07460 0.08383 0.08564 0.09558 0.09646 0.09690 0.10177 0.10735 0.10766 0.11403 0.11574 0.11613 0.12423 0.12759 0.12788 0.13725 0.13999 0.14580 0.15307 0.15536 0.16388 0.17187 0.18604 0.18615 0.18619 0.18895 0.19265 0.19740 0.20621 0.21491 0.21527 0.21862 0.22618 0.23225 0.24454 0.24785 0.24904 0.26197 0.26290 0.26688 0.26714 0.26741 0.26993 0.28185 0.28597 0.28820 0.29011 0.30072 0.30560 0.30823 0.31819 0.31857 0.32195 0.32423 0.32526 0.33091 0.33834 0.34066 0.34728 0.34883 0.34913 0.35668 0.36088 0.36174 0.37189 0.37277 0.37992 0.38191 0.39402 0.40109 0.41176 0.41187 0.42161 0.42538 0.42852 0.43160 0.43414 0.43553 0.43705 0.43786 0.44022 0.45948 0.46551 0.47345 0.49615 0.49894 0.50362 0.51746 0.52252 0.52557 0.52814 0.54145 0.54749 0.56525 0.57189 0.59517 0.59574 0.59896 0.60062 0.63356 0.64169 0.64632 0.65766 0.66307 0.66439 0.67024 0.67529 0.72612 0.72751 0.73647 0.74890 0.76326 0.77290 0.77313 0.78368 0.78788 0.80650 0.81143 0.83004 0.84099 0.86984 0.87679 0.88761 0.89313 0.89448 0.90548 0.90691 0.93863 0.94058 0.95537 0.95705 0.97952 0.98382 0.98972 0.99085 1.01049 1.02243 1.02592 1.03996 1.05202 1.06641 1.07698 1.08441 1.10430 1.13884 1.15649 1.15679 1.17962 1.18063 1.18336 1.19909 1.20040 1.21222 1.23717 1.26477 1.30541 1.35251 1.36694 1.43580 1.43837 1.48386 1.54560 1.66482 1.67183 1.71486 1.72689 22.23923 22.26079 22.46306 22.46452 22.49464 22.54468 22.54470 22.55275 22.55689 22.55693 22.56352 22.57400 22.62263 22.66231 22.66341 22.66627 22.66784 22.66797 22.76667 22.76696 31.48964 31.49101 41.52779 41.52927 41.54802 41.55238 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 C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.198216 -0.198215 -0.198226 -0.198205 -0.217642 -0.217644 -0.362330 -0.362321 -0.380678 -0.380679 0.083502 0.083496 0.083525 0.083472 0.179661 0.179588 0.179667 0.179582 -0.353710 -0.353705 -0.353709 -0.353704 -0.211407 -0.211404 -0.211407 -0.211404 0.226843 0.226993 0.226866 0.226965 0.244637 0.244674 0.244654 0.244658 0.270038 0.270034 0.270036 0.270036 0.238920 0.238919 0.238920 0.238919 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 N N C C C C C C C C C C C C C C C C C C C C -0.198216 -0.198215 -0.198226 -0.198205 -0.217642 -0.217644 0.091506 0.091510 0.108633 0.108633 0.083502 0.083496 0.083525 0.083472 0.179661 0.179588 0.179667 0.179582 -0.083671 -0.083671 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228.6299 231.0657 231.8368 237.1723 259.8204 264.8970 324.8620 336.0311 379.8452 386.3919 416.7896 420.6852 456.0600 456.0639 522.9540 523.0801 524.6103 551.2665 601.0484 610.4244 659.1909 659.1983 675.9169 677.6326 698.4460 700.9791 714.2267 720.5999 743.1688 765.3282 785.1415 785.5559 795.7458 796.3989 829.1287 857.3983 907.1499 907.1934 914.8230 937.5717 956.4700 974.8510 974.8569 1006.3238 1006.3385 1010.3009 1010.9204 1016.0467 1033.1698 1043.9954 1058.0388 1072.6267 1072.9300 1075.6039 1167.9108 1167.9621 1170.4518 1171.0781 1191.0533 1203.4007 1203.5484 1246.1616 1259.6998 1283.7130 1284.0172 1295.3066 1328.6146 1329.1010 1336.0281 1338.9420 1347.4331 1375.8258 1376.0843 1415.8813 1416.0401 1445.3732 1448.0402 1453.2402 1453.2470 1455.2645 1456.5544 1469.8511 1482.5702 1614.8515 1614.9075 1617.6630 1618.1408 1627.0557 1628.9321 1676.0627 1677.2221 2983.3802 2990.0716 3013.7798 3015.5616 3030.8371 3052.4895 3081.3293 3087.3074 3139.4835 3139.4838 3152.9190 3152.9234 3164.4454 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