Gaussian 09 GINC-KIMIK2075 CBGUSER 000270551 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 276.20149999999984 0 1 AuxInfo=1/0/N:7,8,18,19,5,6,15,16,11,14,20,21,4,9,10,12,13,17,22,1,2,3/E:(1,2)(5,6)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1,22.1/rA:42O1OO1CCCCCC3C3C3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s4;s9;s9;s10;s12;s11s13;s10;s12;s1s13;s15;s16s18;s17;s20;s2s3s21;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s14;s15;s16;s18;s19;s20;s20;s21;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1550.inp" -scrdir="/scratch/" chk=000270551.chk nprocshared=4 mem=3GB #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 000270551 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 18 18 19 20 20 20 21 21 21 17 22 42 22 5 6 9 23 7 24 25 8 26 27 8 28 29 30 31 10 11 12 15 14 32 13 16 14 17 33 18 34 19 35 20 19 36 37 21 38 39 22 40 41 1.2082 1.3783 0.9942 1.2082 1.5505 1.55 1.5128 1.12 1.5382 1.1026 1.1036 1.5373 1.1017 1.1046 1.5379 1.1042 1.1019 1.1043 1.1018 1.4398 1.3799 1.4217 1.4328 1.4184 1.0912 1.432 1.4334 1.3753 1.4986 1.0911 1.3707 1.0944 1.3713 1.0895 1.5173 1.4251 1.0888 1.0896 1.5251 1.1171 1.1106 1.4972 1.1128 1.1211 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 5 5 5 6 6 9 4 4 4 7 7 24 4 4 4 8 8 26 5 5 5 8 8 28 6 6 6 7 7 30 4 4 10 9 9 12 9 9 14 10 10 13 12 12 14 11 11 13 10 10 18 12 12 19 1 1 13 15 15 19 16 16 18 17 17 17 21 21 38 20 20 20 22 22 40 2 2 3 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 42 6 9 23 9 23 23 7 24 25 24 25 25 8 26 27 26 27 27 8 28 29 28 29 29 7 30 31 30 31 31 10 11 11 12 15 15 14 32 32 13 16 16 14 17 17 13 33 33 18 34 34 19 35 35 13 20 20 19 36 36 18 37 37 21 38 39 38 39 39 22 40 41 40 41 41 3 21 21 112.797 106.9536 112.3504 107.9116 111.6016 108.1707 109.6825 107.2039 112.0234 109.8215 111.2745 110.6935 105.8642 106.629 110.9371 111.2604 111.6393 110.5409 105.9119 106.4173 110.5242 111.5506 110.4948 111.5683 106.3486 106.1931 110.5678 111.5808 110.5101 111.6711 106.3855 120.6623 119.9096 119.4269 119.5071 122.1629 118.3295 121.1791 120.2482 118.5726 119.0534 119.3042 121.6419 120.5356 119.9951 119.4686 120.2831 118.7229 120.9938 121.313 118.0615 120.6254 120.7004 119.0223 120.2688 123.2246 122.8519 113.9127 120.0983 121.0337 118.8674 120.2475 120.9332 118.8189 111.9888 108.7122 110.2446 110.4655 110.9702 104.1564 111.3411 111.3264 110.2495 110.6258 109.1924 103.8392 119.624 109.601 130.7726 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 42 42 6 6 6 9 9 9 23 23 23 5 5 5 9 9 9 23 23 23 5 5 6 6 23 23 4 4 4 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 4 4 11 11 4 4 10 10 9 9 15 15 9 9 12 12 9 9 32 32 10 10 16 16 10 10 13 13 12 12 17 17 12 12 14 14 10 10 34 34 12 12 35 35 1 1 1 13 13 13 15 15 36 36 17 17 17 38 38 38 39 39 39 20 20 40 40 41 41 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 22 22 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 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 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 14 14 14 14 13 13 13 13 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 3 21 7 24 25 7 24 25 7 24 25 8 26 27 8 26 27 8 26 27 10 11 10 11 10 11 8 28 29 8 28 29 8 28 29 7 30 31 7 30 31 7 30 31 6 30 31 6 30 31 6 30 31 12 15 12 15 14 32 14 32 13 16 13 16 18 34 18 34 13 33 13 33 14 17 14 17 19 35 19 35 11 33 11 33 1 20 1 20 19 36 19 36 18 37 18 37 21 38 39 21 38 39 16 37 16 37 22 40 41 22 40 41 22 40 41 2 3 2 3 2 3 -0.9104 178.5967 -3.4526 -125.7947 116.8668 119.3318 -3.0103 -120.3488 -119.6301 118.0278 0.6893 -12.5638 -134.3219 108.0427 -135.8132 102.4287 -15.2067 103.4414 -18.3167 -135.9521 124.1987 -56.2051 -115.6754 63.9208 4.1829 -176.2209 18.157 -101.8463 140.0546 140.9643 20.9611 -97.138 -101.6059 138.3909 20.2917 23.8289 -96.082 145.7253 145.1412 25.2303 -92.9624 -97.2378 142.8513 24.6586 -26.0215 93.927 -147.8602 94.0008 -146.0507 -27.838 -147.9078 -27.9594 90.2534 179.6351 -0.1145 0.037 -179.7126 179.8986 -0.2006 -0.5002 179.4005 0.9325 -178.8166 -179.3083 0.9426 179.2959 -0.6347 -0.4566 179.6128 -0.0395 179.8385 -179.9418 -0.0639 -1.4829 178.808 178.2601 -1.449 -0.7373 178.2058 179.5203 -1.5366 1.0434 -178.8317 -179.246 0.8789 95.2067 -85.9562 -84.5055 94.3316 -0.2614 -179.9941 179.6674 -0.0653 0.0153 179.7689 -178.9145 0.839 -9.5946 112.7419 -133.671 171.5634 -66.1001 47.487 0.4895 -179.2693 -179.7721 0.4692 156.4746 -79.5709 35.1201 35.1431 159.0976 -86.2114 -79.8556 44.099 158.79 159.3438 -21.222 34.9934 -145.5725 -78.6873 100.7469 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 14878 NPrTT= 75988 LenC2= 12525 LenP2D= 39647. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 2.23D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00105 0.00177 0.00354 0.00403 0.00577 0.00760 0.00804 0.01614 0.01655 0.01694 0.01742 0.01811 0.01940 0.01961 0.01979 0.02002 0.02043 0.02072 0.02100 0.02129 0.02145 0.02171 0.02277 0.02286 0.02592 0.03690 0.03918 0.04021 0.04093 0.04272 0.04448 0.04557 0.04608 0.05017 0.05174 0.05419 0.05542 0.05606 0.05759 0.05804 0.06196 0.06715 0.06946 0.06987 0.07305 0.08802 0.09336 0.09477 0.09556 0.11106 0.12883 0.13186 0.14146 0.15694 0.15964 0.15992 0.16011 0.16065 0.16084 0.16095 0.19357 0.20580 0.21741 0.21980 0.21990 0.22475 0.22651 0.23749 0.24327 0.24508 0.24659 0.24891 0.25277 0.25457 0.25800 0.26490 0.27391 0.27696 0.28046 0.28893 0.29778 0.30454 0.30886 0.31457 0.31819 0.31864 0.32157 0.32354 0.32482 0.32682 0.33035 0.33191 0.33223 0.33302 0.33395 0.33485 0.33507 0.33548 0.33757 0.34476 0.34704 0.34766 0.34869 0.34966 0.35005 0.38474 0.38687 0.39870 0.41384 0.42519 0.42729 0.46805 0.48265 0.48546 0.48934 0.49101 0.49608 0.50311 0.88490 0.99911 RFO step: Lambda=-5.91916405D-08. 1 2 3 0.00233238 0.00000264 0.00000000 0.00000143 0.00000013 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 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 2.39593 2.65177 1.88214 2.36459 2.98304 2.96784 2.88480 2.08514 2.94523 2.08507 2.08867 2.92046 2.08779 2.09184 2.92751 2.09303 2.08712 2.09376 2.08773 2.74100 2.65381 2.75373 2.71690 2.67928 2.07096 2.73212 2.71522 2.65374 2.83916 2.06919 2.63720 2.06668 2.63623 2.06813 2.90303 2.69732 2.06984 2.06988 2.90962 2.09864 2.08056 2.85929 2.08696 2.09623 1.90396 1.82549 2.01814 1.86682 1.96125 1.87550 1.90886 1.85801 1.95861 1.90659 1.95489 1.92619 1.86002 1.81928 1.95701 1.91003 1.98644 1.91536 1.87506 1.82080 1.92431 1.96396 1.90651 1.97339 1.87472 1.79278 1.92424 1.96927 1.92336 1.97450 1.87941 2.13826 2.07966 2.06396 2.09311 2.12952 2.06004 2.12904 2.08332 2.07071 2.08244 2.06956 2.12908 2.07817 2.17780 2.02707 2.11496 2.09887 2.06889 2.12617 2.08504 2.07179 2.12216 2.08287 2.07715 2.10371 2.08465 2.08624 2.09380 2.09661 2.09255 2.09341 2.09659 2.09306 1.95677 1.84732 1.95860 1.88943 1.95971 1.84331 1.96185 1.96255 1.89168 1.90360 1.88622 1.85323 2.12606 1.93997 2.21694 -0.02604 3.09486 0.05153 -2.09295 2.13141 2.21809 0.07360 -1.98522 -1.93462 2.20408 0.14526 -0.47576 -2.63236 1.57200 -2.67827 1.44831 -0.63051 1.50425 -0.65236 -2.73117 2.42295 -0.77453 -1.76622 1.31949 0.31506 -2.88242 0.39000 -1.65503 2.53561 2.53682 0.49179 -1.60075 -1.67705 2.56111 0.46857 0.72242 -1.32704 2.85413 2.85983 0.81037 -1.29165 -1.32166 2.91208 0.81005 -0.68667 1.36340 -2.81484 1.37062 -2.86249 -0.75755 -2.82613 -0.77606 1.32888 -3.14090 0.03540 0.05610 -3.05078 3.13768 0.01306 -0.05741 3.10115 0.01453 -3.05878 3.12277 0.04947 3.08927 -0.03136 -0.01824 -3.13887 -0.01488 -3.12326 3.10986 0.00148 -0.08572 3.03603 2.98517 -0.17627 -0.04591 3.04703 -3.11730 -0.02436 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-0.00040 0.00042 0.00038 -0.00020 -0.00024 -0.00076 -0.00048 -0.00014 0.00013 0.00035 0.00016 0.00038 0.00020 -0.00017 -0.00019 -0.00021 -0.00023 0.00035 0.00031 0.00008 0.00003 -0.00015 -0.00085 0.00004 -0.00066 -0.00003 -0.00001 -0.00022 -0.00020 -0.00019 -0.00015 0.00045 0.00049 0.00090 0.00049 0.00022 -0.00020 0.00005 -0.00002 0.00007 0.00000 -0.00013 -0.00010 -0.00015 -0.00012 -0.00061 -0.00047 -0.00043 -0.00021 -0.00008 -0.00004 0.00013 0.00010 0.00020 0.00017 0.00246 0.00251 0.00229 0.00238 0.00243 0.00221 0.00231 0.00235 0.00213 -0.00033 -0.00040 -0.00025 -0.00032 -0.00013 -0.00020 2.39580 2.65176 1.88214 2.36462 2.98321 2.96792 2.88482 2.08508 2.94505 2.08509 2.08868 2.92049 2.08781 2.09178 2.92743 2.09306 2.08715 2.09373 2.08777 2.74096 2.65387 2.75374 2.71687 2.67931 2.07098 2.73202 2.71516 2.65380 2.83937 2.06918 2.63724 2.06668 2.63628 2.06815 2.90295 2.69731 2.06983 2.06989 2.90965 2.09862 2.08054 2.85927 2.08697 2.09619 1.90393 1.82549 2.01766 1.86703 1.96137 1.87556 1.90899 1.85795 1.95842 1.90661 1.95511 1.92608 1.86014 1.81940 1.95685 1.91027 1.98623 1.91540 1.87505 1.82062 1.92446 1.96400 1.90659 1.97330 1.87473 1.79269 1.92450 1.96904 1.92348 1.97442 1.87945 2.13857 2.07940 2.06394 2.09312 2.12950 2.06007 2.12904 2.08333 2.07069 2.08248 2.06955 2.12905 2.07814 2.17788 2.02700 2.11496 2.09881 2.06895 2.12617 2.08499 2.07184 2.12216 2.08286 2.07716 2.10387 2.08463 2.08605 2.09378 2.09667 2.09252 2.09343 2.09658 2.09305 1.95670 1.84736 1.95857 1.88956 1.95964 1.84334 1.96179 1.96244 1.89183 1.90373 1.88631 1.85303 2.12607 1.94005 2.21685 -0.02598 3.09485 0.04977 -2.09483 2.12949 2.21616 0.07156 -1.98730 -1.93654 2.20206 0.14319 -0.47454 -2.63088 1.57345 -2.67652 1.45033 -0.62853 1.50572 -0.65061 -2.72947 2.42030 -0.77655 -1.76915 1.31718 0.31236 -2.88449 0.39167 -1.65342 2.53709 2.53834 0.49325 -1.59943 -1.67530 2.56279 0.47011 0.72222 -1.32743 2.85365 2.85939 0.80974 -1.29236 -1.32221 2.91132 0.80922 -0.68758 1.36279 -2.81537 1.36981 -2.86299 -0.75797 -2.82692 -0.77654 1.32848 -3.14049 0.03578 0.05590 -3.05102 3.13692 0.01258 -0.05756 3.10128 0.01487 -3.05861 3.12316 0.04967 3.08910 -0.03155 -0.01845 -3.13910 -0.01453 -3.12295 3.10994 0.00152 -0.08587 3.03518 2.98521 -0.17693 -0.04594 3.04702 -3.11752 -0.02456 0.08708 -3.08713 -3.03572 0.07326 2.42913 -0.85411 -0.73246 2.26748 -0.01869 -3.13742 3.10211 -0.01662 0.00901 3.13381 -3.08410 0.04069 -0.66314 1.39349 -2.88745 2.61854 -1.60802 0.39423 0.02390 -3.10092 -3.14050 0.01786 2.75768 -1.36912 0.67389 0.72634 2.88272 -1.35744 -1.30177 0.85461 2.89763 2.80790 -0.35578 0.61911 -2.54458 -1.38829 1.73122 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000009 0.009182 0.002333 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.655632e-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 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 18 18 19 20 20 20 21 21 21 17 22 42 22 5 6 9 23 7 24 25 8 26 27 8 28 29 30 31 10 11 12 15 14 32 13 16 14 17 33 18 34 19 35 20 19 36 37 21 38 39 22 40 41 1.2679 1.4033 0.996 1.2513 1.5786 1.5705 1.5266 1.1034 1.5585 1.1034 1.1053 1.5454 1.1048 1.107 1.5492 1.1076 1.1045 1.108 1.1048 1.4505 1.4043 1.4572 1.4377 1.4178 1.0959 1.4458 1.4368 1.4043 1.5024 1.095 1.3955 1.0936 1.395 1.0944 1.5362 1.4274 1.0953 1.0953 1.5397 1.1106 1.101 1.5131 1.1044 1.1093 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 5 5 5 6 6 9 4 4 4 7 7 24 4 4 4 8 8 26 5 5 5 8 8 28 6 6 6 7 7 30 4 4 10 9 9 12 9 9 14 10 10 13 12 12 14 11 11 13 10 10 18 12 12 19 1 1 13 15 15 19 16 16 18 17 17 17 21 21 38 20 20 20 22 22 40 2 2 3 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 42 6 9 23 9 23 23 7 24 25 24 25 25 8 26 27 26 27 27 8 28 29 28 29 29 7 30 31 30 31 31 10 11 11 12 15 15 14 32 32 13 16 16 14 17 17 13 33 33 18 34 34 19 35 35 13 20 20 19 36 36 18 37 37 21 38 39 38 39 39 22 40 41 40 41 41 3 21 21 109.0891 104.593 115.631 106.9611 112.3716 107.4585 109.3695 106.456 112.2202 109.2397 112.0071 110.3627 106.5711 104.2371 112.1287 109.4366 113.8147 109.742 107.433 104.3241 110.2551 112.5268 109.2351 113.0667 107.4133 102.7189 110.2508 112.8311 110.2005 113.1302 107.6822 122.5131 119.1557 118.2564 119.9266 122.0128 118.0319 121.9847 119.3656 118.6427 119.315 118.5772 121.9872 119.0702 124.7785 116.1423 121.1783 120.2567 118.5385 121.8208 119.4641 118.7046 121.5908 119.3396 119.012 120.5334 119.4414 119.533 119.9658 120.1269 119.8942 119.9437 120.1256 119.9236 112.1144 105.8438 112.2197 108.2563 112.2833 105.6139 112.4055 112.4458 108.3853 109.0683 108.0725 106.1822 121.8145 111.1521 127.0212 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D119 D120 D121 42 42 6 6 6 9 9 9 23 23 23 5 5 5 9 9 9 23 23 23 5 5 6 6 23 23 4 4 4 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 4 4 11 11 4 4 10 10 9 9 15 15 9 9 12 12 9 9 32 32 10 10 16 16 10 10 13 13 12 12 17 17 12 12 14 14 10 10 34 34 12 12 35 35 1 1 1 13 13 13 15 15 36 36 17 17 17 38 38 38 39 39 39 20 20 40 40 41 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 22 22 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 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 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 14 14 14 14 13 13 13 13 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 3 21 7 24 25 7 24 25 7 24 25 8 26 27 8 26 27 8 26 27 10 11 10 11 10 11 8 28 29 8 28 29 8 28 29 7 30 31 7 30 31 7 30 31 6 30 31 6 30 31 6 30 31 12 15 12 15 14 32 14 32 13 16 13 16 18 34 18 34 13 33 13 33 14 17 14 17 19 35 19 35 11 33 11 33 1 20 1 20 19 36 19 36 18 37 18 37 21 38 39 21 38 39 16 37 16 37 22 40 41 22 40 41 22 40 41 2 3 2 3 2 -1.4922 177.3223 2.9525 -119.9174 122.1209 127.087 4.2171 -113.7446 -110.8457 126.2843 8.3226 -27.2588 -150.8233 90.0691 -153.4536 82.9819 -36.1256 86.1872 -37.3772 -156.4848 138.825 -44.3772 -101.1968 75.601 18.0515 -165.1507 22.3452 -94.8262 145.28 145.3488 28.1773 -91.7165 -96.0876 146.7409 26.8471 41.3914 -76.0336 163.5293 163.8559 46.4309 -74.0062 -75.7253 166.8497 46.4126 -39.3433 78.1173 -161.2786 78.5308 -164.0086 -43.4045 -161.9254 -44.4648 76.1393 -179.9605 2.0285 3.2142 -174.7968 179.7759 0.7483 -3.2896 177.6829 0.8323 -175.2551 178.9217 2.8342 177.0021 -1.7967 -1.045 -179.8438 -0.8524 -178.9493 178.1819 0.085 -4.9113 173.9519 171.0375 -10.0993 -2.6304 174.5818 -178.608 -1.3958 5.0004 -176.8708 -173.9595 4.1693 139.1273 -48.9652 -41.9795 129.928 -1.0738 -179.7597 177.7339 -0.952 0.5241 179.5598 -176.697 2.3387 -37.96 79.868 -165.4138 150.0433 -92.1287 22.5896 1.3623 -177.6754 -179.9488 1.0136 157.862 -78.5888 38.4799 41.4796 165.0288 -77.9024 -74.7182 48.831 165.8997 160.9001 -20.3616 35.4867 -145.775 -79.5355 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 276.20149999999984 AuxInfo=1/0/N:7,8,18,19,5,6,15,16,11,14,20,21,4,9,10,12,13,17,22,1,2,3/E:(1,2)(5,6)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1,22.1/rA:42O1OO1CCCCCC3C3C3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s4;s9;s9;s10;s12;s11s13;s10;s12;s1s13;s15;s16s18;s17;s20;s2s3s21;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s14;s15;s16;s18;s19;s20;s20;s21;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.034554 0.000000 4.850071 2.237331 0.000000 6.583372 10.225033 8.955348 0.000000 7.440369 10.596249 9.063669 1.550527 0.000000 7.095984 11.208704 9.980783 1.550038 2.491663 0.000000 8.268111 11.675721 10.063437 2.486175 1.538205 2.459118 0.000000 8.328929 12.241858 10.815447 2.475832 2.463450 1.537302 1.537948 0.000000 5.093343 8.779010 7.600608 1.512800 2.544927 2.533325 3.576487 3.688663 0.000000 4.609677 8.151201 7.267931 2.565787 3.692396 3.619000 4.899928 4.927414 1.439819 0.000000 4.517608 8.247559 6.921700 2.504923 3.060382 3.110218 3.753980 4.026046 1.379934 2.435083 0.000000 3.325858 6.845816 6.158612 3.862813 4.860092 4.795954 6.025399 6.114639 2.471971 1.421681 2.818242 0.000000 2.385304 6.164287 5.289626 4.338934 5.123075 5.111102 6.097482 6.298375 2.826326 2.459497 2.422950 1.432003 0.000000 3.205175 6.960509 5.743376 3.821427 4.394489 4.425634 5.132944 5.413496 2.437735 2.821953 1.418360 2.437923 1.375336 0.000000 5.711708 9.004792 8.282729 2.975350 4.144952 4.027146 5.419694 5.318086 2.514436 1.432807 3.758823 2.450998 3.760100 4.254231 0.000000 3.535226 6.527918 6.273951 5.029492 6.074894 5.973325 7.321142 7.352573 3.779824 2.463864 4.251359 1.433398 2.501783 3.753997 2.803278 0.000000 1.208207 4.867477 4.301667 5.837136 6.566921 6.561971 7.514509 7.740394 4.324717 3.834099 3.794033 2.538122 1.498588 2.482978 4.988831 2.934358 0.000000 5.817489 8.755376 8.344747 4.345894 5.475165 5.337732 6.784070 6.662570 3.766845 2.444008 4.879024 2.820991 4.252850 5.081001 1.370709 2.424911 5.178761 0.000000 4.857379 7.557805 7.402490 5.218938 6.325085 6.193760 7.637658 7.581203 4.269633 2.830042 5.079429 2.437658 3.751432 4.875485 2.422589 1.371298 4.305453 1.425096 0.000000 2.398060 3.671353 2.916212 6.590466 7.072769 7.537926 8.137707 8.602985 5.123254 4.600523 4.618130 3.350430 2.528068 3.375447 5.650550 3.520695 1.517255 5.731724 4.788484 0.000000 2.779827 2.350718 2.462465 8.072707 8.595584 8.964678 9.639379 10.066797 6.587208 5.975989 6.061108 4.633309 3.869937 4.744460 6.934257 4.479285 2.522070 6.818061 5.678791 1.525107 0.000000 4.174679 1.378319 1.208151 8.988531 9.298522 9.970664 10.343095 10.947540 7.557381 7.049617 6.962123 5.801501 5.008037 5.694371 8.006571 5.708606 3.805407 7.922213 6.838048 2.495885 1.497186 0.000000 7.080697 10.601808 9.456144 1.119977 2.174082 2.177087 3.219527 3.082671 2.164305 2.632054 3.421504 4.049638 4.844593 4.601193 2.453961 4.972675 6.321199 3.760409 4.862462 7.027860 8.483157 9.427318 0.000000 6.981369 9.784559 8.140046 2.214054 1.102604 3.294365 2.193758 3.349273 2.567864 3.682174 2.735287 4.614825 4.676202 3.894729 4.372949 5.867882 6.026697 5.632045 6.285822 6.362432 7.881804 8.464166 2.921145 0.000000 8.211089 11.103311 9.585265 2.186870 1.103555 3.211880 2.187142 3.072116 3.279223 4.147352 4.011495 5.386880 5.842595 5.277890 4.271327 6.451276 7.276110 5.515327 6.504718 7.664969 9.185392 9.837683 2.269382 1.760343 0.000000 7.507591 11.769220 10.693920 2.199266 3.336320 1.101688 3.367592 2.196840 3.148551 3.894882 3.938503 5.109342 5.629856 5.145037 3.980025 6.109489 7.056475 5.173811 6.136912 8.110222 9.491923 10.587478 2.317316 4.226027 3.825251 0.000000 6.433344 10.774230 9.590417 2.205545 3.158820 1.104594 3.029262 2.185192 2.555628 3.669580 2.713373 4.595926 4.668294 3.878234 4.363561 5.834161 6.030249 5.612710 6.252773 7.127934 8.492324 9.541890 3.009320 3.700716 4.060395 1.760995 0.000000 8.010298 11.353055 9.651479 3.094395 2.185483 3.000043 1.104205 2.184884 3.808197 5.221461 3.572011 6.158287 5.969935 4.834903 5.982000 7.534349 7.290879 7.339344 8.032828 7.891347 9.357725 9.995304 4.022035 2.355460 3.015332 4.029333 3.200116 0.000000 9.309854 12.518800 10.831993 3.367394 2.196703 3.379079 1.101919 2.196698 4.557150 5.809087 4.793898 6.977769 7.099058 6.153502 6.187972 8.231435 8.510926 7.527428 8.464125 9.041949 10.553297 11.180849 3.881570 2.803135 2.360917 4.134047 4.054230 1.765921 0.000000 9.230130 13.127312 11.732469 3.035084 3.003955 2.185337 2.185172 1.104332 4.430724 5.518402 4.980747 6.808506 7.158928 6.379358 5.644922 7.947298 8.629434 6.939479 8.002818 9.479993 10.954054 11.849811 3.282676 4.026240 3.254255 2.374479 3.032011 3.042612 2.382477 0.000000 8.594879 12.666273 11.223057 3.385912 3.383284 2.196227 2.197929 1.101845 4.374576 5.665594 4.438387 6.732868 6.743444 5.738183 6.186896 8.015716 8.114207 7.518593 8.348989 9.053845 10.474125 11.362596 4.092904 4.108524 4.088561 2.779202 2.371282 2.383458 2.762248 1.766389 0.000000 5.299672 8.954890 7.470620 2.709159 2.878969 2.985094 3.151206 3.527666 2.147551 3.432080 1.091192 3.909118 3.397353 2.163999 4.656232 5.342253 4.646423 5.860562 6.149937 5.417842 6.833068 7.630685 3.788707 2.556622 3.948712 3.979354 2.523024 2.719996 4.185625 4.578604 3.764955 0.000000 3.236128 6.795796 5.467031 4.670282 5.057174 5.112195 5.588499 5.933360 3.410109 3.912690 2.165547 3.435638 2.151147 1.091073 5.345155 4.649017 2.699851 6.150650 5.855132 3.477747 4.687337 5.509301 5.549473 4.461052 6.003172 5.905443 4.439278 5.084949 6.587206 6.969425 6.096178 2.464589 0.000000 6.685298 10.016944 9.177637 2.578801 3.699357 3.580572 4.908767 4.733068 2.725901 2.173935 4.096765 3.433974 4.629498 4.884407 1.094414 3.897661 5.954898 2.145922 3.422600 6.616491 7.952966 8.979484 1.719397 4.164802 3.652078 3.415599 4.168297 5.635232 5.564770 4.882699 5.683506 4.814487 5.955125 0.000000 2.978586 5.659065 5.691040 5.993207 6.989357 6.886097 8.201590 8.262428 4.649329 3.445225 4.882479 2.181040 2.726414 4.094907 3.892618 1.089497 2.554024 3.417339 2.138600 3.017278 3.670771 4.969348 6.019554 6.685216 7.417062 7.058405 6.634387 8.317020 9.136910 8.916701 8.860282 5.952597 4.810393 4.986976 0.000000 6.841307 9.598705 9.271188 4.986799 6.076186 5.925466 7.371116 7.187795 4.657168 3.437623 5.857218 3.909526 5.341449 6.148415 2.145460 3.398366 6.234796 1.088758 2.171280 6.734197 7.760109 8.834366 4.208424 6.340434 5.954551 5.614861 6.323895 8.035868 8.021259 7.311361 8.090267 6.792058 7.224451 2.489546 4.300369 0.000000 5.384449 7.631971 7.761651 6.275764 7.373867 7.228503 8.703051 8.625320 5.358976 3.919337 6.147045 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1S|2S|41 H 1S|2S|42 H 1S|2S 1.13247 0.85917 0.97717 0.84730 1.32658 0.94453 1.12798 0.39487 0.33171 0.20758 1.13232 0.85943 0.95104 0.87605 1.01695 1.23728 1.21106 0.22218 0.47203 0.44025 1.13245 0.85924 0.97450 0.82792 1.29154 1.05245 1.06843 0.44696 0.27933 0.27750 1.17428 0.81398 0.71949 0.64160 0.86689 0.91494 0.85474 0.02775 0.15677 0.05796 1.17430 0.81417 0.72587 0.63595 0.90795 0.86848 0.88586 0.19450 0.12671 0.16030 1.17431 0.81417 0.72629 0.63081 0.88006 0.89449 0.88640 0.14805 0.18647 0.15280 1.17430 0.81425 0.72740 0.59962 0.88703 0.89565 0.87853 0.17181 0.15149 0.14832 1.17430 0.81424 0.72719 0.60043 0.89841 0.89047 0.87299 0.15668 0.17057 0.13187 1.17437 0.81369 0.75676 0.41377 0.90454 0.92244 0.76598 -0.14595 -0.17169 0.18101 1.17430 0.81368 0.75027 0.48111 0.91195 0.92408 0.79008 -0.13052 -0.02674 0.18597 1.17431 0.81393 0.74705 0.55457 0.91335 0.94199 0.78755 0.11426 0.16019 0.23448 1.17430 0.81369 0.75131 0.46759 0.91548 0.91807 0.79267 -0.21269 -0.04530 0.18381 1.17426 0.81372 0.75379 0.39924 0.90206 0.92999 0.80919 -0.10042 -0.10771 0.17310 1.17433 0.81397 0.74914 0.55996 0.91527 0.94232 0.77848 0.12626 0.14988 0.24400 1.17434 0.81392 0.75189 0.54100 0.93404 0.92290 0.77328 0.17708 0.06023 0.23691 1.17433 0.81393 0.75143 0.54936 0.92902 0.92400 0.78262 0.19603 0.03663 0.23294 1.17455 0.81359 0.78910 0.40186 0.94855 0.65760 0.88712 0.08906 0.18817 0.04975 1.17437 0.81406 0.75243 0.53558 0.90721 0.94641 0.77234 0.02818 0.12446 0.22837 1.17437 0.81407 0.75351 0.53342 0.90937 0.94617 0.76849 0.03902 0.10525 0.22158 1.17423 0.81415 0.72446 0.64717 0.85994 0.93352 0.90309 0.06511 0.25866 0.14451 1.17419 0.81421 0.72286 0.64518 0.86565 0.93029 0.90913 0.07065 0.21104 0.14600 1.17462 0.81393 0.81027 0.21352 0.82446 0.79437 0.83869 0.07901 0.13915 0.13844 0.51920 0.26773 0.51667 0.24263 0.51774 0.25796 0.51748 0.25263 0.51667 0.23877 0.51717 0.26776 0.51709 0.25689 0.51701 0.26593 0.51699 0.26132 0.51879 0.23276 0.51805 0.23322 0.51901 0.26121 0.52025 0.23587 0.51909 0.24732 0.51872 0.24822 0.49768 0.21891 0.50607 0.22240 0.50288 0.23869 0.49364 0.21988 0.47243 0.15221 1.8630 1.0040 1.8317 2.7989 -112.4980 -121.3373 -141.3648 -3.8188 -2.2970 4.1281 12.5687 3.7294 -16.2981 -3.8188 -2.2970 4.1281 -86.7313 51.5867 3.4515 12.7885 9.7537 38.9533 14.5756 10.0010 -14.8674 -7.5882 -8257.2024 -1983.7326 -813.7049 314.7585 -380.3073 104.7212 141.9767 -95.3382 105.6926 -1977.2382 -1726.9914 -526.2119 89.7555 36.2984 3.9631 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 AuxInfo=1/0/N:7,8,18,19,5,6,15,16,11,14,20,21,4,9,10,12,13,17,22,1,2,3/E:(1,2)(5,6)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1,22.1/rA:42O1OO1CCCCCC3C3C3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s4;s9;s9;s10;s12;s11s13;s10;s12;s1s13;s15;s16s18;s17;s20;s2s3s21;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s14;s15;s16;s18;s19;s20;s20;s21;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.155060 0.000000 4.762000 2.320807 0.000000 6.620254 10.457275 9.398506 0.000000 7.317575 11.221413 9.893485 1.578559 0.000000 7.198388 11.390085 10.527855 1.570516 2.491510 0.000000 8.214372 12.478296 11.223378 2.512926 1.558548 2.417135 0.000000 8.491704 12.748429 11.729816 2.459417 2.454326 1.545438 1.549173 0.000000 5.134743 8.974447 7.985363 1.526568 2.628131 2.573318 3.714063 3.798586 0.000000 4.873414 8.082119 7.298647 2.610472 3.882853 3.567638 5.046187 4.921820 1.450473 0.000000 4.297731 8.641727 7.580331 2.528130 3.067136 3.258081 3.950710 4.338452 1.404337 2.450449 0.000000 3.659538 6.670821 6.029949 3.935926 5.059549 4.807361 6.229449 6.209120 2.517199 1.457211 2.843283 0.000000 2.408378 6.258803 5.485137 4.414237 5.261064 5.216173 6.338948 6.543951 2.888764 2.505345 2.458410 1.445776 0.000000 2.895136 7.378854 6.404769 3.851551 4.430857 4.551233 5.344732 5.722920 2.468135 2.843906 1.417813 2.456683 1.404300 0.000000 6.107064 8.742538 8.093541 3.034232 4.414273 3.871747 5.532576 5.140625 2.526236 1.437722 3.781492 2.481877 3.803767 4.279528 0.000000 4.141022 6.031294 5.760670 5.097541 6.318878 5.906473 7.508639 7.347090 3.815755 2.488176 4.275130 1.436831 2.521032 3.780788 2.820888 0.000000 1.267873 4.954294 4.327936 5.905746 6.662717 6.680705 7.731219 8.000385 4.383391 3.918340 3.792881 2.612578 1.502421 2.467495 5.092741 3.071531 0.000000 6.383035 8.247462 7.863351 4.429184 5.792674 5.175763 6.923710 6.466467 3.806525 2.475967 4.923202 2.860232 4.305654 5.126453 1.395548 2.443624 5.318192 0.000000 5.525695 6.914471 6.751116 5.301366 6.627289 6.067170 7.808433 7.464464 4.315789 2.866680 5.123028 2.471970 3.799291 4.923682 2.444340 1.395034 4.465344 1.427358 0.000000 2.425325 3.748670 2.915392 6.795410 7.498498 7.773608 8.734502 9.067482 5.306220 4.616073 4.920167 3.259716 2.625377 3.718048 5.572191 3.245334 1.536215 5.537102 4.507526 0.000000 2.876225 2.406414 2.476904 8.196868 8.977961 9.066429 10.165366 10.421964 6.687030 5.906511 6.279184 4.472045 3.890217 4.995673 6.755922 4.116360 2.551769 6.505699 5.275684 1.539703 0.000000 4.202740 1.403255 1.251289 9.296416 9.963225 10.297775 11.237032 11.598488 7.823538 7.033206 7.440846 5.655764 5.142708 6.194953 7.803385 5.228316 3.864206 7.475092 6.242014 2.536934 1.513073 0.000000 7.250634 10.670897 9.638637 1.103408 2.173845 2.173437 3.155237 2.889289 2.159915 2.701642 3.419796 4.143777 4.917741 4.616576 2.588089 5.084358 6.402633 3.921816 5.007917 7.120385 8.512572 9.548237 0.000000 6.737826 10.668996 9.218236 2.242013 1.103374 3.259012 2.221552 3.372414 2.681198 3.979037 2.668037 4.911064 4.848171 3.893546 4.787390 6.251299 6.133690 6.123082 6.760517 6.943911 8.438887 9.363445 2.967313 0.000000 8.063899 11.612618 10.193080 2.205300 1.105278 3.248687 2.202164 3.011457 3.303976 4.318988 3.941074 5.550190 5.906748 5.229517 4.596196 6.695601 7.293444 5.906660 6.850539 7.955632 9.465083 10.346061 2.269808 1.770510 0.000000 7.514935 11.507062 10.826369 2.234800 3.434618 1.104813 3.417695 2.233346 3.046366 3.636065 3.934647 4.883569 5.512048 5.082338 3.606798 5.772610 6.963058 4.759745 5.733407 8.024779 9.233868 10.502116 2.411452 4.252491 4.020499 0.000000 6.598244 11.096981 10.301528 2.202017 2.981080 1.106954 2.775291 2.183906 2.655531 3.735220 2.881721 4.730466 4.875756 4.060778 4.342655 5.906407 6.255613 5.598499 6.276275 7.495656 8.722952 10.018020 3.060242 3.448680 3.942342 1.782903 0.000000 7.852469 12.378409 11.138139 3.056863 2.202511 2.796641 1.107585 2.181107 3.920937 5.344324 3.771405 6.356116 6.228083 5.070252 6.054504 7.710368 7.528818 7.442198 8.179330 8.641228 10.027675 11.133158 3.925451 2.408394 3.060580 3.860843 2.704296 0.000000 9.196293 13.370694 12.007623 3.430879 2.228869 3.407367 1.104458 2.227220 4.693194 5.987422 4.941923 7.197054 7.318349 6.317624 6.379622 8.460194 8.692968 7.757132 8.706600 9.628520 11.091394 12.099369 3.871265 2.808291 2.414003 4.313170 3.843806 1.782902 0.000000 9.253989 13.253009 12.222588 2.827386 2.843433 2.191194 2.193838 1.107970 4.309199 5.250461 5.089989 6.640142 7.163016 6.479416 5.183968 7.663603 8.652770 6.445733 7.591946 9.610496 10.984121 12.115186 2.831122 3.903594 3.006618 2.508918 3.094906 3.088698 2.489264 0.000000 9.014750 13.478004 12.536175 3.449381 3.439426 2.221238 2.228252 1.104781 4.645400 5.770966 5.016885 6.986205 7.233937 6.343064 6.020405 8.121001 8.648140 7.306239 8.267181 9.816595 11.117505 12.352951 3.933924 4.238695 4.048036 2.710844 2.484486 2.468869 2.721513 1.786540 0.000000 4.951055 9.505357 8.349439 2.711989 2.768228 3.202268 3.341679 3.966308 2.163928 3.448433 1.095905 3.938833 3.436302 2.168134 4.679708 5.370049 4.632628 5.906438 6.195856 5.797982 7.142409 8.274416 3.756827 2.239698 3.769248 4.089826 2.695561 2.927547 4.292187 4.845989 4.533810 0.000000 2.605986 7.394447 6.382802 4.712883 5.068209 5.295280 5.833507 6.346592 3.453803 3.938826 2.184865 3.444687 2.154122 1.094967 5.374115 4.663374 2.619430 6.193470 5.894357 3.913548 5.050870 6.206498 5.568221 4.383492 5.916992 5.909808 4.659369 5.373065 6.763838 7.195899 6.864561 2.494908 0.000000 7.037245 9.816498 9.087021 2.665482 4.008237 3.408182 5.011327 4.486658 2.758789 2.193146 4.148301 3.476906 4.691951 4.931891 1.093637 3.914101 6.061990 2.147014 3.428749 6.591187 7.821115 8.852043 1.910272 4.605981 4.057367 3.065306 4.121521 5.686429 5.768068 4.346476 5.393648 4.868526 6.011575 0.000000 3.696825 5.041702 5.045259 6.068844 7.235066 6.837752 8.411918 8.298562 4.698750 3.479670 4.918624 2.191619 2.752566 4.137411 3.913752 1.094407 2.726353 3.430716 2.150525 2.665879 3.208113 4.354088 6.134513 7.065540 7.655557 6.726477 6.723498 8.523568 9.381512 8.677743 9.031356 5.993215 4.835990 5.006367 0.000000 7.452471 9.015079 8.708451 5.057458 6.402089 5.709542 7.472873 6.890743 4.687800 3.465926 5.898135 3.955522 5.400957 6.195359 2.163718 3.432984 6.388820 1.095310 2.189852 6.528760 7.426509 8.323611 4.366939 6.854909 6.390025 5.157599 6.259480 8.095575 8.233830 6.707560 7.717957 6.832316 7.270100 2.470649 4.329540 0.000000 6.123267 6.757158 6.874231 6.367965 7.700950 7.087517 8.879092 8.483726 5.410247 3.961709 6.190356 3.462766 4.682183 5.897066 3.433609 2.163262 5.107912 2.190190 1.095334 4.940824 5.440958 6.284747 6.016256 7.843566 7.882627 6.675344 7.301529 9.264829 9.766931 8.564759 9.268321 7.269655 6.816078 4.326367 2.475884 2.519718 0.000000 2.830187 4.010124 2.538042 7.014342 7.493545 8.096034 8.757205 9.273605 5.581200 5.097252 5.060681 3.895989 3.100052 3.885913 6.132557 4.117019 2.127167 6.239872 5.342940 1.110552 2.162253 2.632755 7.385268 6.809806 7.907683 8.476900 7.822624 8.628313 9.578680 9.833797 10.048001 5.814202 3.911639 7.080759 3.688474 7.233452 5.835548 0.000000 3.327268 4.068958 3.218977 6.478385 7.251652 7.556109 8.581837 8.852434 5.054618 4.160443 4.957705 2.876126 2.745978 3.975707 4.907982 2.611049 2.202574 4.734414 3.704942 1.100987 2.206456 2.943486 6.640430 6.798250 7.588418 7.733174 7.430525 8.629129 9.448368 9.280175 9.675245 5.924691 4.428058 5.933210 2.161276 5.667525 4.103702 1.761730 0.000000 3.348862 2.498625 3.273311 8.356596 9.300213 9.139187 10.468022 10.566797 6.862648 5.915917 6.613075 4.469231 4.156158 5.398091 6.598458 3.809643 2.990404 6.161380 4.825669 2.211059 1.104372 2.144956 8.595272 8.875956 9.785841 9.174398 8.824343 10.383129 11.431783 11.084468 11.244275 7.549371 5.590222 7.688752 2.760530 7.009368 4.820465 3.093012 2.523800 0.000000 2.420357 2.812446 3.043422 8.515749 9.255552 9.266730 10.333143 10.610934 6.990755 6.369352 6.391218 4.944394 4.105744 5.016489 7.348975 4.778271 2.622695 7.216447 6.026170 2.163001 1.109275 2.135705 8.953478 8.666156 9.843539 9.478762 8.797254 10.078772 11.281094 11.264852 11.224932 7.155713 4.857963 8.396600 3.894522 8.181937 6.255422 2.600256 3.090091 1.770015 0.000000 5.997456 0.995987 2.391883 11.193079 11.888099 12.194014 13.185255 13.518534 9.730429 8.851292 9.398379 7.471761 7.065396 8.151536 9.488733 6.840862 5.777277 8.980303 7.671266 4.481123 3.272020 1.968569 11.381897 11.300784 12.226884 12.339674 11.929879 13.098885 14.041102 14.003093 14.278548 10.241605 8.142863 10.547079 5.891802 9.714904 7.482877 4.563098 4.742669 3.462592 3.664957 0.000000 0.6034347 0.1185091 0.1064453 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= 249 249 249 249 249 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 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= 14878 NPrTT= 75988 LenC2= 12430 LenP2D= 39283. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 2.36D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 244 245 246 246 246 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -959.993367525585 -960.016970692567 -0.023603166982 -960.318022717491 -0.301052024924 -960.235116729702 0.082905987789 -960.428400263175 -0.193283533473 -960.439267709257 -0.010867446082 -960.439730416271 -0.000462707014 -960.439912730227 -0.000182313956 -960.439922853293 -0.000010123066 -960.439934779776 -0.000011926483 -960.439938825997 -0.000004046221 -960.439934991573 0.000003834425 -960.439940402197 -0.000005410625 -960.439940514927 -0.000000112730 -960.439940517916 -0.000000002989 -960.439940517973 -0.000000000057 -960.439940518017 -0.000000000044 -960.439940517998 0.000000000019 -960.439940518 18 9.567003650452e+02 -5.606848900614e+03 2.005425284317e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 224554 IEndB= 224554 NGot= 402653184 MDV= 402513131 LenX= 402513131 LenY= 402445090 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 7.32946376e-01 3.95003827e-01 7.20649868e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.025321216 -0.001854359 -0.073818917 -0.024115841 0.016914556 -0.009749455 0.025166637 -0.049160396 0.043969505 -0.000958601 0.012942849 0.002564360 0.000451218 -0.000548403 0.010658688 0.003218961 -0.000498522 -0.009099339 0.002753007 -0.009227466 0.003365074 0.010140682 -0.001688987 -0.002323841 0.008708506 0.017067443 0.004561343 0.011582049 -0.000481167 0.003400012 -0.006049505 -0.011331404 -0.003110468 -0.013001735 0.000020211 -0.002680989 -0.005380360 0.010663833 -0.003745882 0.008073445 -0.014120645 0.000291784 0.012607767 -0.013435195 0.001781591 -0.007149433 -0.014045921 -0.003128274 0.022997249 0.001867032 0.067227822 -0.006878924 0.015154354 -0.000294686 0.003976287 0.016243527 0.002957890 -0.003089914 -0.002289569 0.008341645 0.002817861 0.003428749 -0.011154690 -0.019056025 0.036247939 -0.031685075 -0.002096168 -0.012623685 -0.002782207 -0.001165552 0.000413066 -0.000228787 0.001421308 0.000885584 0.000670225 0.000806620 0.001601589 -0.001688056 -0.001859366 -0.000557799 0.001649381 -0.001485734 -0.001236377 -0.001326100 0.001417827 -0.001753431 0.001313956 0.000816128 0.001557168 0.001436435 0.001511787 -0.001403349 -0.001536962 0.002401421 -0.002380231 0.000467204 -0.002819872 -0.002156083 -0.000871021 -0.002062826 0.004441247 -0.000249240 -0.004287985 0.000619162 -0.001530112 0.002838459 0.003494159 0.001146007 -0.002901669 0.002976061 -0.000562524 -0.000299153 0.003071802 -0.003081402 0.001674929 -0.001475069 -0.002507847 -0.000990556 -0.005944093 0.003202614 0.001883853 0.001137420 0.007300761 0.003704435 -0.002535598 0.000849574 0.073818917 0.013671220 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -960.461592769392 -960.461611032668 -0.000018263277 -960.461610175451 0.000000857217 -960.461611253664 -0.000001078213 -960.461611286999 -0.000000033335 -960.461611301306 -0.000000014306 -960.461611301950 -0.000000000645 -960.461611302087 -0.000000000136 -960.461611302096 -0.000000000009 -960.461611302 9 9.556491324871e+02 -5.564091399115e+03 1.984630811258e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 224554 IEndB= 224554 NGot= 402653184 MDV= 402513131 LenX= 402513131 LenY= 402445090 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. Fock matrices will be formed incrementally for 20 cycles. (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 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 -18.813086 -18.770122 -18.757307 -10.041547 -9.993410 -9.932518 -9.928694 -9.927956 -9.922566 -9.921154 -9.917258 -9.916984 -9.916250 -9.916193 -9.915597 -9.912989 -9.912309 -9.911207 -9.897738 -9.896511 -9.895584 -9.895449 -1.019041 -0.952063 -0.938806 -0.807802 -0.769331 -0.754189 -0.734969 -0.718387 -0.682298 -0.672927 -0.652464 -0.642459 -0.630255 -0.579623 -0.566474 -0.561971 -0.539420 -0.516316 -0.508243 -0.494092 -0.471775 -0.462655 -0.453337 -0.445480 -0.438818 -0.432194 -0.416773 -0.409570 -0.406035 -0.396118 -0.389740 -0.380669 -0.378017 -0.376051 -0.371270 -0.359236 -0.356465 -0.353450 -0.346824 -0.332642 -0.325719 -0.320727 -0.316356 -0.310246 -0.302579 -0.300433 -0.297385 -0.293398 -0.290640 -0.284604 -0.278890 -0.277088 -0.254683 -0.237093 -0.232761 -0.209106 -0.199057 -0.097728 -0.064364 -0.052306 -0.050551 -0.008372 0.035663 0.037176 0.069386 0.078009 0.080757 0.091954 0.100104 0.105639 0.106019 0.111718 0.115710 0.123045 0.126296 0.130277 0.131413 0.143312 0.145240 0.148772 0.156847 0.163239 0.164984 0.171760 0.176914 0.183052 0.185537 0.193268 0.197963 0.199616 0.205646 0.210494 0.211024 0.214988 0.220119 0.231611 0.239636 0.243694 0.246621 0.248810 0.253953 0.261013 0.263455 0.272845 0.280531 0.286473 0.290664 0.296461 0.299875 0.307251 0.314057 0.318199 0.321752 0.332495 0.339719 0.344841 0.347372 0.353001 0.354122 0.358530 0.363129 0.366122 0.373931 0.380035 0.393483 0.394956 0.402608 0.407849 0.410379 0.421670 0.424010 0.424754 0.430517 0.434167 0.442096 0.447626 0.452348 0.456892 0.463835 0.475123 0.484450 0.486045 0.493690 0.497170 0.507904 0.512984 0.524280 0.527709 0.547271 0.564840 0.579712 0.585837 0.592901 0.595853 0.603825 0.617391 0.622690 0.638161 0.647965 0.652068 0.662785 0.669035 0.693348 0.722021 0.738292 0.750625 0.776043 0.794879 0.796630 0.807992 0.834706 0.838585 0.863031 0.871279 0.883891 0.902328 0.909590 0.927780 0.936313 0.943317 0.954645 0.967147 0.974575 0.982438 0.991368 1.004195 1.018773 1.023266 1.037460 1.053370 1.071893 1.095105 1.097660 1.114038 1.129625 1.140283 1.150717 1.172020 1.184095 1.194176 1.211828 1.220489 1.242489 1.264820 1.271706 1.284348 1.311468 1.335148 1.410363 1.442238 1.461286 1.484408 1.513893 1.561629 1.678370 1.684484 22.298356 22.391110 22.475675 22.511377 22.547563 22.566864 22.588723 22.601192 22.607164 22.628469 22.653881 22.659864 22.667027 22.673900 22.699397 22.723774 22.736727 22.770795 22.803075 41.447664 41.523272 41.549128 29.116160 29.117261 29.116954 15.958038 15.955479 15.953447 15.953485 15.953950 15.952192 15.955645 15.954958 15.953702 15.954091 15.954618 15.954381 15.957561 15.955318 15.953347 15.957612 15.957865 15.958568 15.957999 2.510816 2.610666 2.856222 1.473408 1.367347 1.500948 1.500302 1.544563 1.636852 1.622018 1.563056 1.398845 1.576257 1.588548 1.478297 1.573261 1.663484 1.278452 1.505029 1.259963 1.260953 1.464200 1.267344 1.314372 1.130880 1.002643 2.184085 1.443819 1.350820 1.329995 1.347393 1.505598 1.409682 1.335364 1.101531 1.303107 1.194972 1.836109 1.419220 2.061605 1.440110 1.432693 1.225185 1.325703 1.426067 1.312479 1.273975 1.406434 1.349413 1.178564 2.398373 1.280855 1.233790 2.433424 1.181111 2.011615 1.640117 1.688918 1.662950 1.874705 1.824523 1.626390 1.582323 1.557900 1.079830 1.193419 1.109275 1.126581 1.219704 1.124185 1.246588 1.172473 1.389138 1.372863 1.234436 1.516566 1.296263 1.377284 1.284873 1.556467 1.863824 1.226803 1.176459 1.213716 1.431561 1.496834 1.438658 1.343051 1.298220 1.446860 1.474356 1.135262 1.424431 1.382360 1.347432 1.350483 1.434966 1.541225 1.346254 1.436533 1.467373 1.356096 1.546580 1.497437 1.369910 1.490228 1.415373 1.675881 1.516766 1.534527 1.764972 1.830901 1.857482 1.588273 1.403864 1.438226 1.659297 1.564218 1.801273 1.560482 1.756535 1.713796 1.856318 1.700212 1.926657 1.575578 1.731074 2.057974 2.027732 2.002859 2.107502 2.058192 2.199951 2.267344 2.195848 2.316858 2.551449 2.300552 2.082163 2.336469 2.169597 2.329332 1.758893 2.899090 1.869863 1.869179 2.035950 1.941313 1.768637 2.493266 2.086282 2.261774 1.914383 2.534881 2.210985 2.364308 2.304898 3.222510 2.502663 2.293372 2.364951 2.368522 2.875327 2.484839 2.241306 2.831957 2.008255 2.559175 2.508503 2.188939 2.562803 2.764108 2.663511 2.702748 2.416424 2.811094 2.956256 2.963632 2.762316 2.792363 2.870220 2.850347 2.918793 2.752086 2.880293 2.990163 3.052662 2.984167 2.929381 2.826951 2.640910 2.844435 2.679816 2.777413 2.597203 2.670049 2.690231 2.748019 2.726962 2.919411 2.956378 2.751783 3.074293 2.893918 2.855962 2.893119 2.799420 2.804047 2.861147 2.861464 2.868350 2.939107 2.965159 4.764603 5.202491 5.166519 57.411463 57.404248 57.407757 57.417900 57.415407 57.400464 57.401518 57.413066 57.410790 57.410601 57.379808 57.388579 57.395233 57.379888 57.390167 57.402063 57.397992 57.390196 57.379971 105.855098 105.842906 105.843725 9.556491324871D+02 PT8785.600S 2018-03-16T21:39:16.000+01:00 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 C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.149369 -0.418577 -0.210305 -0.228399 -0.494098 -0.493842 -0.448383 -0.437158 0.385070 0.125821 -0.441678 0.241082 0.252781 -0.453605 -0.385591 -0.390289 0.000649 -0.283405 -0.265262 -0.524834 -0.489199 0.173549 0.213071 0.240704 0.224291 0.229890 0.244567 0.215068 0.226013 0.217059 0.221696 0.248451 0.248721 0.219775 0.243877 0.233588 0.233057 0.283410 0.271524 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0.24105 0.51280 0.22071 0.51843 0.25378 0.51845 0.23777 0.51589 0.25355 0.51592 0.25185 0.49967 0.22316 0.51330 0.21698 0.50733 0.24263 0.49759 0.20691 0.47303 0.14964 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 C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.214220 -0.416110 -0.237592 -0.217167 -0.492106 -0.468850 -0.431446 -0.423481 0.374639 0.151797 -0.443203 0.241317 0.212115 -0.433916 -0.400383 -0.389146 0.057458 -0.268620 -0.270918 -0.540300 -0.480238 0.184867 0.220279 0.233206 0.224193 0.230596 0.225843 0.207962 0.220508 0.205258 0.224390 0.242651 0.266494 0.227791 0.243783 0.230566 0.232228 0.277176 0.269718 0.250040 0.295498 0.377324 0.00000 1.21327652e+00 9.10936370e-01 3.82590910e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0838 2.3154 0.9724 3.9770 -113.7608 -122.7473 -141.3266 -10.2958 2.1620 -0.5769 12.1840 3.1976 -15.3817 -10.2958 2.1620 -0.5769 -60.5254 61.0140 -33.9912 19.8928 50.5181 2.2670 36.8882 19.5251 -3.0334 -0.6947 -8995.8242 -1821.5128 -635.6633 167.1458 -163.6428 380.7070 -3.7044 -17.9549 -22.2656 -2073.7694 -1992.2081 -471.0927 99.1657 -34.4291 81.2785 0 -960.4616113 5.766E-9 2.066E-5 9.0585425,2.3773547,-11.4358973,-7.654645,1.6073588,-0.4288818 C01 [X(C19H20O3)] 1.2132765 0.9109364 0.3825909 @ -0.000026609 -0.000003562 0.000007827 -0.000000978 0.000010794 -0.000001979 -0.000002406 -0.000000620 0.000037108 0.000022088 0.000039597 0.000002382 0.000007398 -0.000034565 0.000016518 -0.000020257 -0.000071559 -0.000027768 -0.000026827 0.000003994 -0.000017548 0.000013093 0.000047654 0.000066615 -0.000005791 0.000067177 0.000002428 0.000000453 -0.000021961 0.000015034 -0.000028580 -0.000029150 -0.000018555 -0.000003008 -0.000032771 -0.000007623 -0.000026329 0.000093712 -0.000017593 0.000055572 -0.000047090 0.000030202 0.000005727 -0.000019986 -0.000007907 0.000000040 -0.000015440 -0.000007124 0.000005872 -0.000010825 0.000026878 -0.000013062 0.000008720 -0.000015908 0.000017239 0.000013310 -0.000001038 -0.000001313 -0.000001965 0.000001308 0.000016180 -0.000001508 0.000001916 0.000000450 -0.000001616 -0.000048005 -0.000013934 0.000008159 -0.000015894 -0.000010252 0.000014824 0.000005839 0.000014827 0.000009760 -0.000006128 0.000009592 0.000005770 0.000006446 0.000009972 0.000013461 0.000004500 0.000004366 0.000002495 0.000007974 0.000006610 0.000004610 0.000008612 0.000000495 -0.000016272 -0.000014053 -0.000005166 -0.000013531 -0.000015182 0.000006176 0.000000548 -0.000001059 -0.000007063 0.000003500 0.000006813 0.000002334 -0.000000491 -0.000004419 -0.000004394 -0.000007108 -0.000003583 -0.000000626 -0.000000429 -0.000011066 -0.000001139 -0.000002776 -0.000016760 0.000001507 -0.000004233 -0.000001783 0.000006694 0.000000108 -0.000004174 0.000002289 -0.000004549 -0.000007437 -0.000010325 -0.000003806 0.000012581 -0.000000912 -0.000002381 0.000011603 276.20149999999984 AuxInfo=1/0/N:7,8,18,19,5,6,15,16,11,14,20,21,4,9,10,12,13,17,22,1,2,3/E:(1,2)(5,6)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1,22.1/rA:42O1OO1CCCCCC3C3C3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s4;s9;s9;s10;s12;s11s13;s10;s12;s1s13;s15;s16s18;s17;s20;s2s3s21;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s14;s15;s16;s18;s19;s20;s20;s21;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000270551 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C19H20O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 276.20149999999984 0 1 AuxInfo=1/0/N:7,8,18,19,5,6,15,16,11,14,20,21,4,9,10,12,13,17,22,1,2,3/E:(1,2)(5,6)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1,22.1/rA:42O1OO1CCCCCC3C3C3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s4;s9;s9;s10;s12;s11s13;s10;s12;s1s13;s15;s16s18;s17;s20;s2s3s21;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s14;s15;s16;s18;s19;s20;s20;s21;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2698.inp" -scrdir="/scratch/" chk=000270551-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 000270551 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000258 0.000066 0.092901 0.026623 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.366725e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1663.3498524611 260 608 260 79 79 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 0 276.20149999999984 AuxInfo=1/0/N:7,8,18,19,5,6,15,16,11,14,20,21,4,9,10,12,13,17,22,1,2,3/E:(1,2)(5,6)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1,22.1/rA:42O1OO1CCCCCC3C3C3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s4;s9;s9;s10;s12;s11s13;s10;s12;s1s13;s15;s16s18;s17;s20;s2s3s21;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s14;s15;s16;s18;s19;s20;s20;s21;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.155060 0.000000 4.762000 2.320807 0.000000 6.620253 10.457275 9.398505 0.000000 7.317575 11.221413 9.893485 1.578559 0.000000 7.198388 11.390085 10.527854 1.570516 2.491509 0.000000 8.214372 12.478296 11.223378 2.512926 1.558548 2.417135 0.000000 8.491704 12.748429 11.729816 2.459418 2.454326 1.545438 1.549174 0.000000 5.134743 8.974447 7.985362 1.526568 2.628130 2.573318 3.714063 3.798587 0.000000 4.873413 8.082119 7.298646 2.610471 3.882853 3.567638 5.046187 4.921819 1.450472 0.000000 4.297731 8.641727 7.580331 2.528129 3.067136 3.258081 3.950709 4.338452 1.404337 2.450448 0.000000 3.659538 6.670821 6.029948 3.935925 5.059549 4.807361 6.229449 6.209120 2.517198 1.457211 2.843283 0.000000 2.408377 6.258802 5.485136 4.414237 5.261064 5.216173 6.338947 6.543951 2.888764 2.505345 2.458410 1.445776 0.000000 2.895136 7.378854 6.404769 3.851550 4.430857 4.551233 5.344732 5.722920 2.468134 2.843906 1.417813 2.456684 1.404300 0.000000 6.107064 8.742537 8.093540 3.034232 4.414273 3.871747 5.532577 5.140625 2.526236 1.437722 3.781492 2.481877 3.803767 4.279528 0.000000 4.141021 6.031294 5.760670 5.097540 6.318877 5.906472 7.508639 7.347090 3.815754 2.488176 4.275130 1.436830 2.521032 3.780788 2.820887 0.000000 1.267873 4.954294 4.327937 5.905745 6.662716 6.680705 7.731218 8.000384 4.383391 3.918340 3.792881 2.612577 1.502420 2.467495 5.092741 3.071530 0.000000 6.383035 8.247461 7.863350 4.429185 5.792674 5.175763 6.923711 6.466467 3.806525 2.475968 4.923203 2.860232 4.305655 5.126453 1.395548 2.443623 5.318192 0.000000 5.525695 6.914471 6.751116 5.301366 6.627289 6.067171 7.808434 7.464464 4.315789 2.866681 5.123029 2.471971 3.799292 4.923683 2.444339 1.395035 4.465344 1.427358 0.000000 2.425325 3.748670 2.915392 6.795409 7.498498 7.773608 8.734502 9.067481 5.306219 4.616073 4.920167 3.259716 2.625377 3.718048 5.572190 3.245334 1.536215 5.537102 4.507526 0.000000 2.876226 2.406414 2.476904 8.196868 8.977961 9.066430 10.165366 10.421964 6.687030 5.906512 6.279185 4.472045 3.890217 4.995673 6.755922 4.116361 2.551770 6.505699 5.275684 1.539704 0.000000 4.202740 1.403255 1.251289 9.296416 9.963225 10.297776 11.237032 11.598489 7.823538 7.033206 7.440846 5.655765 5.142708 6.194953 7.803385 5.228317 3.864207 7.475092 6.242014 2.536934 1.513073 0.000000 7.250634 10.670898 9.638637 1.103408 2.173845 2.173436 3.155236 2.889288 2.159915 2.701643 3.419796 4.143777 4.917742 4.616576 2.588089 5.084358 6.402633 3.921817 5.007918 7.120385 8.512573 9.548238 0.000000 6.737826 10.668996 9.218236 2.242013 1.103374 3.259012 2.221552 3.372414 2.681199 3.979037 2.668036 4.911065 4.848171 3.893546 4.787391 6.251298 6.133690 6.123083 6.760518 6.943910 8.438887 9.363446 2.967313 0.000000 8.063899 11.612617 10.193079 2.205299 1.105278 3.248686 2.202164 3.011457 3.303976 4.318988 3.941074 5.550190 5.906748 5.229516 4.596195 6.695600 7.293443 5.906660 6.850539 7.955631 9.465084 10.346061 2.269807 1.770510 0.000000 7.514935 11.507062 10.826369 2.234801 3.434618 1.104813 3.417695 2.233346 3.046366 3.636065 3.934647 4.883569 5.512049 5.082338 3.606798 5.772610 6.963058 4.759745 5.733408 8.024779 9.233868 10.502116 2.411452 4.252491 4.020498 0.000000 6.598244 11.096981 10.301528 2.202017 2.981079 1.106954 2.775291 2.183906 2.655532 3.735220 2.881721 4.730466 4.875757 4.060778 4.342656 5.906407 6.255612 5.598499 6.276275 7.495655 8.722953 10.018020 3.060242 3.448680 3.942341 1.782903 0.000000 7.852469 12.378409 11.138138 3.056864 2.202511 2.796641 1.107585 2.181108 3.920937 5.344324 3.771405 6.356116 6.228083 5.070252 6.054504 7.710367 7.528817 7.442198 8.179331 8.641227 10.027675 11.133158 3.925451 2.408394 3.060580 3.860843 2.704296 0.000000 9.196293 13.370694 12.007623 3.430880 2.228869 3.407367 1.104459 2.227220 4.693194 5.987422 4.941923 7.197055 7.318350 6.317623 6.379623 8.460194 8.692968 7.757133 8.706600 9.628520 11.091394 12.099369 3.871265 2.808291 2.414004 4.313170 3.843805 1.782902 0.000000 9.253988 13.253008 12.222587 2.827386 2.843433 2.191194 2.193838 1.107969 4.309199 5.250461 5.089989 6.640143 7.163016 6.479416 5.183968 7.663602 8.652769 6.445734 7.591946 9.610495 10.984121 12.115186 2.831122 3.903593 3.006618 2.508918 3.094906 3.088698 2.489264 0.000000 9.014750 13.478005 12.536176 3.449382 3.439426 2.221238 2.228253 1.104782 4.645401 5.770966 5.016885 6.986205 7.233938 6.343064 6.020406 8.121001 8.648140 7.306240 8.267182 9.816595 11.117506 12.352952 3.933924 4.238695 4.048037 2.710845 2.484486 2.468869 2.721513 1.786540 0.000000 4.951054 9.505357 8.349439 2.711989 2.768228 3.202268 3.341679 3.966308 2.163928 3.448433 1.095905 3.938833 3.436302 2.168134 4.679709 5.370049 4.632627 5.906439 6.195856 5.797981 7.142409 8.274416 3.756827 2.239699 3.769249 4.089826 2.695561 2.927547 4.292188 4.845989 4.533811 0.000000 2.605986 7.394446 6.382802 4.712883 5.068208 5.295281 5.833507 6.346593 3.453803 3.938825 2.184865 3.444686 2.154121 1.094966 5.374114 4.663373 2.619430 6.193469 5.894357 3.913547 5.050870 6.206498 5.568221 4.383492 5.916992 5.909808 4.659369 5.373065 6.763839 7.195899 6.864562 2.494908 0.000000 7.037245 9.816498 9.087021 2.665482 4.008236 3.408182 5.011326 4.486658 2.758788 2.193147 4.148300 3.476906 4.691951 4.931891 1.093638 3.914100 6.061989 2.147015 3.428750 6.591187 7.821115 8.852044 1.910272 4.605981 4.057366 3.065306 4.121520 5.686429 5.768067 4.346476 5.393648 4.868526 6.011575 0.000000 3.696826 5.041703 5.045259 6.068843 7.235066 6.837752 8.411918 8.298562 4.698750 3.479670 4.918624 2.191619 2.752566 4.137412 3.913751 1.094407 2.726354 3.430715 2.150525 2.665879 3.208114 4.354088 6.134513 7.065541 7.655557 6.726477 6.723499 8.523568 9.381513 8.677743 9.031357 5.993215 4.835990 5.006367 0.000000 7.452471 9.015078 8.708450 5.057458 6.402088 5.709542 7.472873 6.890742 4.687800 3.465926 5.898134 3.955521 5.400957 6.195359 2.163718 3.432984 6.388819 1.095309 2.189851 6.528759 7.426509 8.323611 4.366939 6.854909 6.390024 5.157599 6.259480 8.095575 8.233830 6.707560 7.717957 6.832316 7.270099 2.470650 4.329539 0.000000 6.123267 6.757159 6.874230 6.367964 7.700950 7.087517 8.879092 8.483726 5.410246 3.961709 6.190357 3.462766 4.682184 5.897067 3.433608 2.163263 5.107912 2.190189 1.095334 4.940824 5.440959 6.284747 6.016256 7.843566 7.882627 6.675344 7.301529 9.264829 9.766931 8.564759 9.268322 7.269655 6.816077 4.326367 2.475884 2.519717 0.000000 2.830188 4.010123 2.538042 7.014342 7.493545 8.096034 8.757204 9.273605 5.581199 5.097251 5.060681 3.895989 3.100052 3.885913 6.132556 4.117019 2.127168 6.239872 5.342940 1.110552 2.162253 2.632756 7.385268 6.809806 7.907683 8.476900 7.822624 8.628313 9.578681 9.833797 10.048001 5.814202 3.911638 7.080759 3.688474 7.233452 5.835548 0.000000 3.327268 4.068958 3.218976 6.478385 7.251652 7.556109 8.581836 8.852435 5.054617 4.160443 4.957705 2.876125 2.745979 3.975707 4.907982 2.611049 2.202575 4.734414 3.704942 1.100987 2.206456 2.943486 6.640431 6.798251 7.588418 7.733174 7.430525 8.629129 9.448369 9.280175 9.675246 5.924691 4.428057 5.933211 2.161276 5.667525 4.103702 1.761729 0.000000 3.348862 2.498625 3.273311 8.356595 9.300213 9.139186 10.468022 10.566797 6.862647 5.915917 6.613075 4.469231 4.156158 5.398091 6.598457 3.809644 2.990404 6.161380 4.825669 2.211060 1.104372 2.144956 8.595272 8.875956 9.785840 9.174398 8.824343 10.383129 11.431783 11.084468 11.244275 7.549371 5.590222 7.688752 2.760531 7.009367 4.820465 3.093012 2.523800 0.000000 2.420357 2.812445 3.043421 8.515749 9.255552 9.266730 10.333143 10.610935 6.990755 6.369352 6.391219 4.944395 4.105745 5.016490 7.348975 4.778272 2.622696 7.216447 6.026170 2.163002 1.109274 2.135705 8.953479 8.666157 9.843540 9.478762 8.797255 10.078772 11.281095 11.264853 11.224933 7.155713 4.857963 8.396601 3.894523 8.181937 6.255423 2.600256 3.090091 1.770015 0.000000 5.997457 0.995987 2.391883 11.193079 11.888099 12.194014 13.185255 13.518534 9.730429 8.851292 9.398379 7.471761 7.065396 8.151537 9.488733 6.840862 5.777278 8.980304 7.671266 4.481123 3.272020 1.968569 11.381898 11.300784 12.226884 12.339674 11.929880 13.098885 14.041103 14.003093 14.278549 10.241605 8.142862 10.547080 5.891802 9.714904 7.482879 4.563098 4.742670 3.462593 3.664957 0.000000 C19H20O3 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 0 276.20149999999984 AuxInfo=1/0/N:7,8,18,19,5,6,15,16,11,14,20,21,4,9,10,12,13,17,22,1,2,3/E:(1,2)(5,6)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1,22.1/rA:42O1OO1CCCCCC3C3C3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s4;s9;s9;s10;s12;s11s13;s10;s12;s1s13;s15;s16s18;s17;s20;s2s3s21;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s14;s15;s16;s18;s19;s20;s20;s21;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6034346 0.1185091 0.1064453 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= 14878 NPrTT= 75988 LenC2= 12430 LenP2D= 39283. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 2.36D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 244 245 245 245 246 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -960.026144576116 -960.165175599497 -0.139031023381 -960.270390966606 -0.105215367109 -959.538188466145 0.732202500461 -960.399721715300 -0.861533249155 -960.459027878446 -0.059306163146 -960.461525708506 -0.002497830061 -960.461621054944 -0.000095346438 -960.461643830748 -0.000022775804 -960.461652408996 -0.000008578249 -960.461577168780 0.000075240217 -960.461576719731 0.000000449048 -960.461577481987 -0.000000762256 -960.461577549240 -0.000000067253 -960.461577574986 -0.000000025746 -960.461577575459 -0.000000000473 -960.461577575551 -0.000000000091 -960.461577575550 0.000000000000 -960.461577576 18 9.556492138280e+02 -5.564091463936e+03 1.984630820071e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=584754061. IVT= 224986 IEndB= 224986 NGot= 939524096 MDV= 363659696 LenX= 363659696 LenY= 363591655 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= 33930 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= 939523412 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=584541504. 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= 33930 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= 1.43D-14 1.00D-09 XBig12= 5.99D+02 1.55D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.43D-14 1.00D-09 XBig12= 1.98D+02 2.48D+00. 126 vectors produced by pass 2 Test12= 1.43D-14 1.00D-09 XBig12= 5.55D-01 6.94D-02. 126 vectors produced by pass 3 Test12= 1.43D-14 1.00D-09 XBig12= 1.64D-04 1.47D-03. 80 vectors produced by pass 4 Test12= 1.43D-14 1.00D-09 XBig12= 3.23D-08 2.23D-05. 5 vectors produced by pass 5 Test12= 1.43D-14 1.00D-09 XBig12= 3.73D-12 2.32D-07. 3 vectors produced by pass 6 Test12= 1.43D-14 1.00D-09 XBig12= 2.14D-15 3.42D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 592 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 222.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 302.189 -7.512 228.153 14.368 5.674 138.146 489.339 -4.768 494.501 56.540 29.933 261.564 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4061.500S 2018-03-16T21:59:07.000+01:00 -18.81308 -18.77012 -18.75731 -10.04154 -9.99341 -9.93252 -9.92869 -9.92795 -9.92257 -9.92115 -9.91726 -9.91699 -9.91625 -9.91619 -9.91560 -9.91298 -9.91231 -9.91121 -9.89774 -9.89650 -9.89559 -9.89545 -1.01904 -0.95207 -0.93880 -0.80780 -0.76933 -0.75419 -0.73497 -0.71839 -0.68230 -0.67293 -0.65246 -0.64246 -0.63025 -0.57962 -0.56647 -0.56197 -0.53942 -0.51632 -0.50824 -0.49409 -0.47177 -0.46266 -0.45334 -0.44548 -0.43882 -0.43219 -0.41677 -0.40957 -0.40604 -0.39612 -0.38974 -0.38067 -0.37802 -0.37605 -0.37127 -0.35924 -0.35647 -0.35345 -0.34683 -0.33264 -0.32572 -0.32073 -0.31636 -0.31025 -0.30258 -0.30043 -0.29739 -0.29340 -0.29064 -0.28461 -0.27889 -0.27709 -0.25468 -0.23709 -0.23276 -0.20911 -0.19906 -0.09773 -0.06437 -0.05231 -0.05055 -0.00837 0.03566 0.03718 0.06940 0.07801 0.08076 0.09195 0.10010 0.10564 0.10602 0.11172 0.11571 0.12305 0.12630 0.13028 0.13142 0.14332 0.14524 0.14878 0.15685 0.16323 0.16498 0.17176 0.17692 0.18306 0.18554 0.19327 0.19796 0.19961 0.20564 0.21049 0.21103 0.21499 0.22012 0.23162 0.23963 0.24368 0.24663 0.24881 0.25395 0.26100 0.26346 0.27285 0.28050 0.28647 0.29066 0.29647 0.29985 0.30725 0.31405 0.31820 0.32175 0.33247 0.33970 0.34484 0.34735 0.35298 0.35413 0.35852 0.36313 0.36614 0.37393 0.38003 0.39347 0.39491 0.40260 0.40784 0.41036 0.42167 0.42402 0.42475 0.43052 0.43415 0.44209 0.44762 0.45234 0.45689 0.46383 0.47513 0.48444 0.48603 0.49368 0.49716 0.50791 0.51301 0.52427 0.52772 0.54728 0.56483 0.57972 0.58582 0.59288 0.59587 0.60383 0.61740 0.62269 0.63816 0.64797 0.65208 0.66278 0.66905 0.69336 0.72205 0.73830 0.75063 0.77604 0.79487 0.79663 0.80803 0.83471 0.83858 0.86303 0.87127 0.88392 0.90233 0.90959 0.92777 0.93631 0.94331 0.95466 0.96714 0.97456 0.98244 0.99137 1.00419 1.01879 1.02327 1.03746 1.05337 1.07190 1.09508 1.09766 1.11403 1.12962 1.14028 1.15071 1.17202 1.18408 1.19420 1.21186 1.22050 1.24249 1.26482 1.27170 1.28436 1.31148 1.33514 1.41036 1.44224 1.46128 1.48440 1.51391 1.56164 1.67836 1.68449 22.29836 22.39112 22.47567 22.51137 22.54756 22.56686 22.58873 22.60119 22.60716 22.62847 22.65388 22.65986 22.66703 22.67390 22.69940 22.72377 22.73673 22.77079 22.80307 41.44767 41.52328 41.54912 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 C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.214197 -0.416129 -0.237622 -0.217166 -0.491981 -0.468872 -0.431563 -0.423443 0.374578 0.151880 -0.443178 0.241429 0.211962 -0.433897 -0.400414 -0.389141 0.057385 -0.268652 -0.270898 -0.540229 -0.480233 0.184937 0.220289 0.233178 0.224163 0.230593 0.225851 0.207983 0.220524 0.205253 0.224396 0.242644 0.266545 0.227774 0.243790 0.230571 0.232212 0.277160 0.269690 0.250032 0.295471 0.377324 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 O O O C C C C C C C C C C C C C C C C C C C -0.214197 -0.038804 -0.237622 0.003122 -0.034640 -0.012427 -0.003055 0.006206 0.374578 0.151880 -0.200534 0.241429 0.211962 -0.167352 -0.172639 -0.145351 0.057385 -0.038082 -0.038685 0.006622 0.065270 0.184937 0.00000 1.13154800e+00 1.02739112e+00 3.35139366e-01 3.02189079e+02 -7.51161919e+00 2.28153106e+02 1.43684645e+01 5.67396801e+00 1.38145708e+02 -37.7307 -8.6702 -2.3589 -0.0010 -0.0009 -0.0007 5.0380 13.7753 25.1046 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 -37.2023 13.7462 25.0491 30.6703 33.5766 66.8519 79.0161 90.7659 136.3361 156.3438 180.3480 187.4360 204.9840 218.0628 253.7383 274.8316 299.1107 337.8860 383.1951 429.3662 431.6245 463.3912 471.3572 501.6659 523.8522 533.6380 538.4487 576.2585 585.6626 604.1230 639.1818 644.8045 651.6734 667.8979 707.1785 743.4572 773.4719 781.2717 789.1332 801.5541 812.1258 849.1834 853.1143 862.2436 875.8087 897.4073 902.5712 922.1641 943.6288 946.1878 961.4877 974.7000 990.6445 1001.0016 1010.2336 1028.5005 1036.2238 1042.2075 1052.2093 1068.9551 1075.8040 1089.0085 1128.1816 1152.1762 1157.8499 1167.0596 1180.7186 1190.1976 1214.6223 1222.0705 1231.8197 1242.3870 1251.5412 1254.0430 1268.4133 1276.7671 1290.3425 1300.3304 1304.0717 1311.2000 1322.0280 1328.6050 1362.9891 1369.2098 1389.5982 1402.1180 1438.8593 1440.8539 1454.2057 1460.6855 1464.8277 1465.9219 1475.7257 1488.6903 1522.5770 1557.8928 1581.9575 1592.6416 1622.4360 1664.2055 2981.5248 2987.1339 2988.1332 2988.5284 2993.9607 3004.3666 3027.5719 3054.4017 3058.0583 3058.9297 3065.1628 3078.8291 3087.0332 3128.5707 3130.0016 3142.6843 3155.6759 3157.1799 3169.0607 3512.5553 2.5844 6.2239 3.4409 7.1116 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