Gaussian 09 GINC-KIMIK2068 CBGUSER 000188750 EM64L-G09RevD.01 25-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 284.1788999999998 0 1 AuxInfo=1/0/N:21,18,16,22,15,14,17,13,19,11,12,10,20,7,8,9,6,5,2,4,1,3/CRV:2.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,18.1/rA:42OOOOO1CC3CC3C3C3C3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s2s6;s3s7;s4s7;s8;s9;s10;s12s13;s1;s11;s12;s11;s17;s3s5s19;s15;s4;s6;s8;s13;s14;s15;s15;s16;s16;s16;s17;s2;s18;s18;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12023.inp" -scrdir="/scratch/" chk=000188750.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 000188750 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 16 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 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 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 1 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 9 10 11 11 12 12 13 13 14 15 15 15 16 16 16 17 17 18 18 19 19 21 21 21 22 22 22 6 15 8 33 9 20 10 22 20 7 8 23 9 10 11 24 12 13 16 18 14 17 14 25 26 21 27 28 29 30 31 19 32 34 35 20 36 37 38 39 40 41 42 1.4432 1.4547 1.4463 0.9776 1.3651 1.4503 1.3644 1.4516 1.1993 1.5107 1.5515 1.1191 1.41 1.4084 1.5189 1.1167 1.418 1.4217 1.4939 1.3343 1.4132 1.4395 1.3804 1.0855 1.092 1.5183 1.1035 1.1043 1.1012 1.0966 1.1009 1.3531 1.0936 1.0794 1.0793 1.4475 1.091 1.0943 1.0986 1.0981 1.0991 1.0935 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 8 9 10 1 1 1 7 7 8 6 6 9 2 2 2 6 6 11 3 3 7 4 4 7 8 8 16 9 9 14 10 10 14 12 12 13 1 1 1 21 21 27 11 11 11 29 29 30 12 12 19 11 11 34 17 17 20 3 3 5 15 15 15 37 37 38 4 4 4 40 40 41 1 2 3 4 6 6 6 6 6 6 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 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 15 33 20 22 7 8 23 8 23 23 9 10 10 6 11 24 11 24 24 7 12 12 7 13 13 16 18 18 14 17 17 14 25 25 13 26 26 21 27 28 27 28 28 29 30 31 30 31 31 19 32 32 34 35 35 20 36 36 5 19 19 37 38 39 38 39 39 40 41 42 41 42 42 113.9774 109.8616 121.5783 118.8798 110.5821 103.1475 109.5165 113.443 109.9034 110.0343 118.9213 124.7761 116.2998 103.9868 110.2469 107.4947 112.21 110.4104 112.0864 115.9134 120.8246 123.2543 115.0496 123.0779 121.8725 116.0931 120.8589 123.0479 117.872 118.6856 123.4411 119.865 120.2783 119.8546 120.8307 119.0721 120.097 103.7611 108.2475 109.178 112.7664 112.6991 109.8876 112.1312 112.4193 110.4204 107.6592 106.8035 107.1137 120.6456 118.1526 121.2018 123.7118 123.3214 112.9468 121.8829 122.8809 115.2361 111.2963 116.3577 132.3437 111.5163 110.9073 110.9518 108.3735 108.4496 106.4606 101.2509 110.4155 110.3174 110.8131 111.0878 112.4204 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 6 6 6 33 33 33 20 20 9 9 22 22 10 10 10 1 1 8 8 23 23 1 1 1 7 7 7 23 23 23 6 6 10 10 6 6 9 9 2 2 6 6 24 24 3 3 7 7 4 4 7 7 8 8 8 18 18 18 8 8 16 16 9 9 17 17 9 9 14 14 10 10 25 25 1 1 1 27 27 27 28 28 28 12 12 32 32 17 17 36 36 1 1 1 1 1 1 2 2 2 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 19 19 19 19 6 6 6 15 15 15 8 8 8 9 9 20 20 10 10 22 22 22 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 18 18 18 18 14 14 14 14 17 17 17 17 14 14 14 14 21 21 21 21 21 21 21 21 21 19 19 19 19 20 20 20 20 7 8 23 21 27 28 6 11 24 7 12 5 19 7 13 40 41 42 9 10 9 10 9 10 2 11 24 2 11 24 2 11 24 3 12 3 12 4 13 4 13 16 18 16 18 16 18 14 17 14 17 14 25 14 25 29 30 31 29 30 31 34 35 34 35 13 26 13 26 19 32 19 32 12 26 12 26 37 38 39 37 38 39 37 38 39 20 36 20 36 3 5 3 5 74.8884 -163.503 -46.3711 172.4493 -67.5341 52.0636 -164.5157 -44.0459 78.3976 -179.4175 1.5539 -179.8099 -0.2901 -179.3814 0.5468 178.9643 61.5381 -63.3358 -113.0803 67.5493 131.6004 -47.77 7.9497 -171.4206 -175.689 65.1726 -60.6496 -56.0337 -175.1722 59.0056 67.5453 -51.5931 -177.4153 2.1964 -178.8011 -178.3805 0.622 -0.7854 179.2855 179.8293 -0.0998 -48.5024 131.4747 66.8932 -113.1297 -168.203 11.7742 178.4856 -1.9051 -0.4696 179.1397 179.5095 0.0359 -0.5671 179.9593 22.9894 144.4588 -95.9853 -156.9871 -35.5177 84.0382 1.5042 179.7623 -178.5203 -0.2622 -0.2325 179.8999 -179.8218 0.3106 1.0078 -178.9532 -179.4061 0.633 0.732 -179.4018 -179.7921 0.0741 179.6476 -59.4682 58.6357 62.7502 -176.3656 -58.2616 -62.3799 58.5043 176.6082 0.2397 -179.7103 -179.8005 0.2494 -0.6128 178.7818 179.3408 -1.2646 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 220 252 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= 13336 LenP2D= 42215. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 3.18D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 220 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00136 0.00339 0.00510 0.00575 0.00643 0.00866 0.00991 0.01024 0.01113 0.01342 0.01394 0.01436 0.01772 0.01820 0.01905 0.01937 0.02014 0.02052 0.02052 0.02074 0.02098 0.02158 0.02247 0.02316 0.02873 0.02986 0.04872 0.05110 0.05185 0.05393 0.05658 0.05721 0.05797 0.05807 0.05989 0.07146 0.07351 0.07780 0.08070 0.09913 0.10633 0.11070 0.13416 0.13577 0.15025 0.15932 0.15990 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16012 0.16025 0.16093 0.16177 0.16381 0.16754 0.18092 0.19636 0.20661 0.21820 0.22316 0.22646 0.23364 0.24525 0.24702 0.24861 0.24951 0.25019 0.25103 0.25518 0.26473 0.27354 0.28219 0.30533 0.30802 0.31314 0.31784 0.31898 0.32808 0.33158 0.33238 0.33309 0.33640 0.33700 0.33799 0.33866 0.33995 0.34199 0.34362 0.34399 0.34403 0.34431 0.34629 0.34782 0.35357 0.36043 0.36150 0.36345 0.36992 0.37684 0.38739 0.38883 0.39182 0.39953 0.40053 0.41749 0.42676 0.43761 0.47108 0.48656 0.48847 0.51952 0.53134 0.53995 0.58398 0.99664 RFO step: Lambda=-5.36259070D-08. 1 2 0.00069406 0.00000022 0.00000015 0.00000005 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 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 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 2.78657 2.78655 2.81206 1.87240 2.65098 2.76070 2.63545 2.77186 2.35430 2.88447 2.92010 2.09196 2.67217 2.69479 2.88068 2.08777 2.70349 2.69407 2.86546 2.56939 2.68046 2.72795 2.64632 2.06494 2.07121 2.88759 2.10018 2.10124 2.08942 2.08478 2.09252 2.60475 2.07242 2.07327 2.07173 2.75686 2.06464 2.08913 2.08567 2.08613 2.07770 2.09081 2.09157 1.97131 1.87722 2.14418 2.07176 1.96082 1.84613 1.91110 1.99009 1.86726 1.88688 2.09053 2.15951 2.03286 1.81399 1.92690 1.92356 1.98231 1.90689 1.90835 2.04167 2.08996 2.15152 2.02467 2.13547 2.12305 2.05128 2.08483 2.14608 2.05910 2.06833 2.15576 2.09340 2.10303 2.08673 2.10633 2.08094 2.09591 1.87012 1.92030 1.91211 1.93525 1.94430 1.88203 1.93562 1.94557 1.93065 1.90003 1.86955 1.87988 2.12351 2.06697 2.09271 2.11948 2.12605 2.03740 2.12597 2.13580 2.02140 2.03506 2.01424 2.23387 1.92630 1.92957 1.92788 1.89568 1.89539 1.88804 1.82753 1.94069 1.94416 1.91421 1.91626 1.91900 1.23586 -2.86571 -0.83631 3.04552 -1.13227 0.93389 -3.09476 -0.96300 1.14702 -3.13773 0.01268 -3.13352 0.00323 -3.09361 0.04906 3.10609 1.04015 -1.10695 -2.00403 1.11100 2.17891 -0.98924 0.09373 -3.07442 -3.11107 1.07749 -1.05807 -0.94772 -3.04233 1.10529 1.12634 -0.96827 -3.10384 0.00013 3.13257 -3.11679 0.01565 0.01666 -3.12600 3.13250 -0.01016 -1.13796 1.95711 0.89140 -2.29672 3.02616 -0.16196 3.12327 -0.01901 -0.00893 3.13198 3.13868 0.00501 -0.00177 -3.13544 0.78044 2.90061 -1.29137 -2.31286 -0.19270 1.89851 0.07369 -3.09306 -3.11708 -0.00064 -0.00392 3.13968 3.13839 -0.00119 0.00963 -3.13135 -3.13269 0.00952 0.00905 -3.13457 -3.14040 -0.00083 3.13722 -1.04826 1.04095 1.04134 3.13905 -1.05492 -1.05483 1.04288 3.13209 0.00676 -3.13957 -3.13546 0.00140 -0.01298 3.12312 3.13306 -0.01403 -0.00001 -0.00001 0.00003 -0.00002 -0.00002 0.00008 -0.00003 -0.00001 -0.00006 0.00000 -0.00003 -0.00001 0.00004 0.00000 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00003 -0.00001 0.00001 -0.00005 0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00003 0.00001 0.00003 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 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-0.00040 -0.00035 -0.00041 -0.00036 -0.00031 -0.00037 -0.00039 -0.00034 -0.00040 -0.00005 -0.00005 -0.00003 -0.00003 0.00004 0.00003 0.00003 0.00003 -0.00005 0.00000 0.00010 -0.00003 -0.00005 0.00025 -0.00001 -0.00003 -0.00005 0.00002 -0.00010 0.00000 0.00007 0.00000 -0.00005 0.00000 0.00005 -0.00006 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00008 0.00001 0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00009 -0.00006 0.00002 -0.00017 0.00005 -0.00008 -0.00003 -0.00011 0.00011 0.00006 0.00006 -0.00004 -0.00002 -0.00002 -0.00015 0.00000 0.00011 0.00000 0.00005 0.00006 -0.00001 -0.00005 0.00005 -0.00013 0.00007 0.00002 -0.00003 0.00001 0.00002 0.00000 -0.00002 -0.00005 0.00002 0.00003 0.00003 -0.00002 -0.00001 0.00003 -0.00003 0.00000 -0.00002 0.00000 0.00002 0.00008 -0.00005 -0.00005 -0.00003 0.00006 -0.00001 0.00001 0.00003 -0.00004 -0.00001 0.00000 0.00001 0.00006 -0.00008 0.00003 -0.00004 -0.00008 0.00012 0.00007 0.00005 -0.00001 -0.00003 -0.00003 -0.00005 0.00005 -0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00019 -0.00036 -0.00034 -0.00026 -0.00029 -0.00028 0.00017 0.00021 0.00018 0.00000 -0.00001 -0.00002 -0.00001 0.00054 0.00042 -0.00041 -0.00043 -0.00040 -0.00018 -0.00011 -0.00003 0.00004 -0.00011 -0.00005 -0.00048 -0.00034 -0.00048 -0.00054 -0.00041 -0.00055 -0.00043 -0.00030 -0.00044 0.00001 0.00001 -0.00005 -0.00005 -0.00008 0.00005 -0.00001 0.00011 -0.00037 -0.00047 -0.00042 -0.00052 -0.00031 -0.00041 -0.00004 0.00000 -0.00004 0.00000 0.00004 0.00006 -0.00009 -0.00007 0.00039 0.00038 0.00030 0.00049 0.00048 0.00040 0.00023 0.00027 0.00013 0.00017 0.00007 0.00003 0.00002 -0.00002 0.00002 0.00001 0.00006 0.00005 -0.00001 0.00004 -0.00003 0.00002 -0.00040 -0.00035 -0.00039 -0.00036 -0.00032 -0.00036 -0.00037 -0.00033 -0.00037 -0.00003 -0.00003 -0.00002 -0.00002 0.00003 0.00004 0.00002 0.00004 2.78653 2.78655 2.81217 1.87237 2.65093 2.76095 2.63544 2.77182 2.35425 2.88449 2.92000 2.09196 2.67224 2.69479 2.88063 2.08777 2.70354 2.69402 2.86543 2.56941 2.68046 2.72794 2.64633 2.06497 2.07122 2.88759 2.10018 2.10123 2.08943 2.08481 2.09250 2.60477 2.07241 2.07327 2.07173 2.75678 2.06465 2.08914 2.08568 2.08614 2.07771 2.09080 2.09157 1.97140 1.87715 2.14420 2.07159 1.96087 1.84605 1.91108 1.98998 1.86736 1.88694 2.09059 2.15947 2.03284 1.81397 1.92675 1.92356 1.98242 1.90688 1.90840 2.04173 2.08995 2.15147 2.02472 2.13534 2.12312 2.05129 2.08480 2.14609 2.05911 2.06832 2.15575 2.09336 2.10304 2.08676 2.10635 2.08092 2.09590 1.87015 1.92027 1.91211 1.93522 1.94430 1.88205 1.93569 1.94552 1.93060 1.90001 1.86961 1.87987 2.12352 2.06699 2.09267 2.11947 2.12605 2.03741 2.12602 2.13572 2.02143 2.03502 2.01417 2.23399 1.92636 1.92962 1.92787 1.89565 1.89536 1.88800 1.82758 1.94068 1.94413 1.91421 1.91626 1.91900 1.23567 -2.86607 -0.83665 3.04525 -1.13256 0.93361 -3.09459 -0.96279 1.14720 -3.13774 0.01267 -3.13354 0.00322 -3.09307 0.04948 3.10568 1.03972 -1.10735 -2.00421 1.11089 2.17889 -0.98920 0.09362 -3.07447 -3.11155 1.07715 -1.05856 -0.94826 -3.04275 1.10473 1.12591 -0.96858 -3.10428 0.00014 3.13258 -3.11684 0.01560 0.01659 -3.12595 3.13249 -0.01005 -1.13833 1.95664 0.89098 -2.29724 3.02584 -0.16237 3.12323 -0.01900 -0.00897 3.13198 3.13873 0.00508 -0.00186 -3.13551 0.78084 2.90098 -1.29107 -2.31237 -0.19222 1.89891 0.07392 -3.09279 -3.11695 -0.00048 -0.00385 3.13970 3.13842 -0.00121 0.00965 -3.13134 -3.13263 0.00957 0.00904 -3.13453 -3.14042 -0.00081 3.13682 -1.04861 1.04057 1.04097 3.13873 -1.05528 -1.05520 1.04255 3.13173 0.00673 -3.13960 -3.13548 0.00138 -0.01295 3.12316 3.13308 -0.01399 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000012 0.002563 0.000694 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.660135e-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 1 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 9 10 11 11 12 12 13 13 14 15 15 15 16 16 16 17 17 18 18 19 19 21 21 21 22 22 22 6 15 8 33 9 20 10 22 20 7 8 23 9 10 11 24 12 13 16 18 14 17 14 25 26 21 27 28 29 30 31 19 32 34 35 20 36 37 38 39 40 41 42 1.4746 1.4746 1.4881 0.9908 1.4028 1.4609 1.3946 1.4668 1.2458 1.5264 1.5453 1.107 1.4141 1.426 1.5244 1.1048 1.4306 1.4256 1.5163 1.3597 1.4184 1.4436 1.4004 1.0927 1.096 1.528 1.1114 1.1119 1.1057 1.1032 1.1073 1.3784 1.0967 1.0971 1.0963 1.4589 1.0926 1.1055 1.1037 1.1039 1.0995 1.1064 1.1068 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 8 9 10 1 1 1 7 7 8 6 6 9 2 2 2 6 6 11 3 3 7 4 4 7 8 8 16 9 9 14 10 10 14 12 12 13 1 1 1 21 21 27 11 11 11 29 29 30 12 12 19 11 11 34 17 17 20 3 3 5 15 15 15 37 37 38 4 4 4 40 40 41 1 2 3 4 6 6 6 6 6 6 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 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 15 33 20 22 7 8 23 8 23 23 9 10 10 6 11 24 11 24 24 7 12 12 7 13 13 16 18 18 14 17 17 14 25 25 13 26 26 21 27 28 27 28 28 29 30 31 30 31 31 19 32 32 34 35 35 20 36 36 5 19 19 37 38 39 38 39 39 40 41 42 41 42 42 112.948 107.5565 122.8525 118.7031 112.3468 105.7755 109.4982 114.0238 106.986 108.1102 119.7784 123.731 116.4744 103.9341 110.4031 110.2117 113.5779 109.2565 109.3402 116.9788 119.7458 123.2733 116.005 122.3533 121.6417 117.5294 119.4521 122.9614 117.9775 118.5063 123.5161 119.9432 120.4946 119.5607 120.6837 119.2293 120.0869 107.1499 110.0251 109.5559 110.8814 111.4 107.8324 110.9027 111.4728 110.6182 108.8639 107.1172 107.7092 121.6683 118.4284 119.9032 121.437 121.8137 116.7346 121.809 122.3726 115.8179 116.6005 115.4076 127.9912 110.3686 110.5564 110.4596 108.6144 108.5979 108.1768 104.7098 111.1933 111.3922 109.6759 109.7938 109.9504 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 6 6 6 33 33 33 20 20 9 9 22 22 10 10 10 1 1 8 8 23 23 1 1 1 7 7 7 23 23 23 6 6 10 10 6 6 9 9 2 2 6 6 24 24 3 3 7 7 4 4 7 7 8 8 8 18 18 18 8 8 16 16 9 9 17 17 9 9 14 14 10 10 25 25 1 1 1 27 27 27 28 28 28 12 12 32 32 17 17 36 1 1 1 1 1 1 2 2 2 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 19 19 19 6 6 6 15 15 15 8 8 8 9 9 20 20 10 10 22 22 22 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 18 18 18 18 14 14 14 14 17 17 17 17 14 14 14 14 21 21 21 21 21 21 21 21 21 19 19 19 19 20 20 20 7 8 23 21 27 28 6 11 24 7 12 5 19 7 13 40 41 42 9 10 9 10 9 10 2 11 24 2 11 24 2 11 24 3 12 3 12 4 13 4 13 16 18 16 18 16 18 14 17 14 17 14 25 14 25 29 30 31 29 30 31 34 35 34 35 13 26 13 26 19 32 19 32 12 26 12 26 37 38 39 37 38 39 37 38 39 20 36 20 36 3 5 3 70.8096 -164.1931 -47.9171 174.4952 -64.8746 53.5079 -177.3164 -55.1761 65.7191 -179.7787 0.7263 -179.5372 0.1852 -177.2509 2.8108 177.9658 59.5965 -63.4233 -114.8225 63.6559 124.8425 -56.6791 5.3703 -176.1513 -178.2514 61.7359 -60.623 -54.3002 -174.3129 63.3282 64.5347 -55.478 -177.8369 0.0072 179.4828 -178.5791 0.8965 0.9547 -179.1066 179.4793 -0.582 -65.2003 112.1339 51.0735 -131.5923 173.3861 -9.2797 178.9502 -1.089 -0.5115 179.4492 179.8334 0.2873 -0.1015 -179.6475 44.7162 166.1925 -73.9899 -132.5172 -11.0408 108.7768 4.222 -177.2193 -178.5955 -0.0368 -0.2247 179.8902 179.8167 -0.0684 0.5518 -179.413 -179.4898 0.5454 0.5183 -179.5976 -179.9314 -0.0473 179.7492 -60.0606 59.6422 59.6643 179.8544 -60.4427 -60.4373 59.7528 179.4557 0.3872 -179.8841 -179.6486 0.0802 -0.7435 178.9416 179.511 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 284.1788999999998 AuxInfo=1/0/N:21,18,16,22,15,14,17,13,19,11,12,10,20,7,8,9,6,5,2,4,1,3/CRV:2.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,18.1/rA:42OOOOO1CC3CC3C3C3C3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s2s6;s3s7;s4s7;s8;s9;s10;s12s13;s1;s11;s12;s11;s17;s3s5s19;s15;s4;s6;s8;s13;s14;s15;s15;s16;s16;s16;s17;s2;s18;s18;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.584352 0.000000 3.658719 3.966553 0.000000 3.064561 3.385494 4.691589 0.000000 5.433948 5.682792 2.192065 6.878640 0.000000 1.443162 2.362945 2.739277 2.847749 4.662126 0.000000 2.428536 2.824423 2.352504 2.339263 4.540501 1.510693 0.000000 2.347015 1.446258 4.023610 2.844729 5.854383 1.551505 2.560135 0.000000 3.456241 3.646570 1.365144 3.614810 3.458925 2.516095 1.410047 3.711796 0.000000 3.151140 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23.9842 35.2533 -4.3018 -12.4139 28.1288 -1.2308 -4221.5830 -2480.2215 -1363.2179 3.0772 -37.6709 29.2523 -96.1562 -148.6617 -128.6083 -1191.1219 -1027.1565 -669.1812 -41.9364 -14.1592 -16.2239 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.1788999999998 AuxInfo=1/0/N:21,18,16,22,15,14,17,13,19,11,12,10,20,7,8,9,6,5,2,4,1,3/CRV:2.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,18.1/rA:42OOOOO1CC3CC3C3C3C3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s2s6;s3s7;s4s7;s8;s9;s10;s12s13;s1;s11;s12;s11;s17;s3s5s19;s15;s4;s6;s8;s13;s14;s15;s15;s16;s16;s16;s17;s2;s18;s18;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.675249 0.000000 3.801741 3.835075 0.000000 3.077005 3.628978 4.793446 0.000000 5.710200 5.615224 2.305705 7.096748 0.000000 1.474590 2.389483 2.809539 2.885209 4.863459 0.000000 2.493165 2.838196 2.401531 2.392160 4.705173 1.526396 0.000000 2.408565 1.488080 3.998715 2.998162 5.934076 1.545251 2.576468 0.000000 3.542917 3.572501 1.402840 3.669293 3.603099 2.544280 1.414053 3.693863 0.000000 3.181066 3.482332 3.687625 1.394618 5.977721 2.603998 1.426020 3.201005 2.414737 0.000000 2.936087 2.473820 4.905021 4.321591 6.490720 2.568266 3.934553 1.524389 4.932315 4.666835 0.000000 4.780391 4.636171 2.450742 4.229853 4.146294 3.885734 2.503192 4.922650 1.430623 2.835861 6.263526 0.000000 4.499728 4.556648 4.207464 2.470905 6.337768 3.910912 2.489786 4.547346 2.804814 1.425643 6.043717 2.449544 0.000000 5.146711 5.030574 3.728178 3.736567 5.562233 4.398391 2.872727 5.245195 2.441841 2.446735 6.711927 1.418437 1.400375 0.000000 1.474581 4.833616 3.685286 4.094692 5.273176 2.458533 3.081055 3.746996 3.663637 3.882804 4.172637 4.794826 4.951652 5.328233 0.000000 3.525801 3.116044 4.691510 5.493093 5.782314 3.083068 4.495215 2.599960 5.144576 5.545645 1.516336 6.544222 6.859343 7.273228 4.358994 0.000000 5.920677 5.658404 2.816152 5.671010 3.654007 5.008587 3.793340 6.088216 2.470189 4.277988 7.321632 1.443569 3.792564 2.521333 5.719444 7.367484 0.000000 3.706441 3.456106 6.212806 4.762745 7.844492 3.679064 4.971954 2.492124 6.114469 5.436268 1.359664 7.391984 6.824153 7.672003 5.007140 2.528123 8.536703 0.000000 6.085466 5.827422 2.468073 6.449327 2.432682 5.154266 4.263934 6.278990 2.851252 5.101331 7.306967 2.464360 4.913521 3.775503 5.745283 7.067658 1.378372 8.608617 0.000000 5.189690 5.056877 1.460900 6.141987 1.245844 4.262428 3.772926 5.399288 2.515096 4.929070 6.221020 2.905235 5.154954 4.323000 4.849705 5.799283 2.479519 7.558857 1.458868 0.000000 2.416225 6.061734 5.195092 4.909900 6.623970 3.764742 4.460211 4.784691 5.143574 5.004744 4.932135 6.183631 6.052862 6.566670 1.528046 5.177672 7.112758 5.449977 7.160852 6.288702 0.000000 4.386082 4.862950 6.114970 1.466803 8.416916 4.349457 3.743501 4.327262 4.876029 2.461988 5.568963 5.125135 2.863828 4.263934 5.310784 6.848806 6.549801 5.775658 7.507821 7.389126 5.901222 0.000000 2.118872 2.634088 2.236580 3.955001 3.973794 1.107017 2.131349 2.162582 2.559874 3.465730 2.763766 3.990030 4.619544 4.816713 2.623949 2.687933 4.852002 4.054269 4.701316 3.583772 4.015988 5.420947 0.000000 2.643460 2.137977 4.757022 2.310525 6.844809 2.175876 2.851707 1.104798 4.166298 2.961248 2.158665 5.227974 4.302677 5.255389 4.089801 3.520445 6.527697 2.569017 6.917099 6.189034 4.937435 3.458975 3.076915 0.000000 5.243634 5.303436 5.300163 2.736713 7.417590 4.794044 3.477062 5.259696 3.897534 2.192615 6.746910 3.435618 1.092721 2.159847 5.752914 7.701460 4.677271 7.374549 5.886256 6.222917 6.697476 2.526844 5.599345 4.817451 0.000000 6.212149 6.017596 4.619303 4.633527 6.214399 5.494325 3.968750 6.310043 3.437653 3.442637 7.789121 2.175214 2.168235 1.096037 6.322681 8.348900 2.761809 8.730898 4.133339 4.971502 7.508463 4.913602 5.887424 6.277088 2.488922 0.000000 2.128822 5.107550 3.397153 3.911861 5.074435 2.763226 2.788478 4.204290 3.153340 3.443753 4.934220 4.049061 4.265717 4.518350 1.111369 5.191281 4.954242 5.823756 5.124668 4.465164 2.186477 5.030736 3.002742 4.462965 5.066463 5.442113 0.000000 2.123306 4.883236 3.305327 4.897692 4.508493 2.667230 3.430407 3.967760 3.709094 4.516536 4.200318 4.927504 5.555874 5.721236 1.111929 3.991707 5.640913 5.190295 5.401195 4.314477 2.193449 6.213807 2.348191 4.566986 6.464376 6.715594 1.796772 0.000000 4.036623 2.750901 4.237016 5.695091 5.149939 3.208044 4.392988 2.783912 4.809379 5.531834 2.172128 6.148362 6.728250 6.979121 4.804223 1.105675 6.841264 3.314604 6.461689 5.207351 5.845727 7.081063 2.611499 3.826571 7.624879 8.015483 5.477509 4.334566 0.000000 4.440518 4.003339 5.737569 6.428663 6.631427 4.154269 5.585859 3.530738 6.243557 6.589541 2.177407 7.640923 7.921874 8.367465 5.236583 1.103220 8.435405 2.670517 8.077139 6.769564 5.859177 7.725807 3.775746 4.327766 8.732553 9.441931 6.148951 4.838290 1.796773 0.000000 3.089276 3.712474 4.331746 5.572437 5.308045 2.924795 4.367167 2.990841 4.915668 5.523283 2.169779 6.344527 6.822728 7.159554 3.597203 1.107313 7.106662 3.184040 6.728594 5.398582 4.363668 6.972119 2.362937 3.908425 7.714664 8.238928 4.495880 3.077086 1.780272 1.785057 0.000000 6.873731 6.552752 3.912680 6.310538 4.568252 5.997792 4.683483 7.030855 3.456818 4.926243 8.323512 2.189502 4.150229 2.757536 6.661139 8.430628 1.096676 9.505046 2.147047 3.472163 7.997967 7.005393 5.916052 7.382757 4.852766 2.543825 5.815368 6.649029 7.892605 9.501454 8.192313 0.000000 4.405205 0.990832 4.793463 4.158634 6.459593 3.260956 3.768977 2.021298 4.537341 4.229489 2.601384 5.528223 5.267238 5.823106 5.661206 3.340589 6.537437 3.282085 6.715383 5.959729 6.788124 5.233561 3.521588 2.421753 5.897056 6.763297 6.007168 5.726227 3.000401 4.018078 4.155854 7.388823 0.000000 3.898336 3.703580 6.648323 4.310091 8.479701 3.958736 5.046583 2.711062 6.320286 5.216545 2.146722 7.488368 6.560225 7.563366 5.296095 3.532204 8.738784 1.097125 8.977080 8.053930 5.658909 5.104632 4.579883 2.314554 6.962591 8.582696 6.007844 5.684339 4.234521 3.764291 4.124789 9.642176 3.468880 0.000000 4.522894 4.372828 7.015742 5.836829 8.457120 4.602204 5.974556 3.510105 7.056042 6.508806 2.149925 8.375704 7.904914 8.723256 5.689818 2.783518 9.465847 1.096314 9.438304 8.302591 5.972515 6.820234 4.823405 3.664969 8.465810 9.790362 6.604541 5.766164 3.655143 2.472325 3.433779 10.462091 4.117671 1.867555 0.000000 7.111558 6.798927 3.444628 7.534452 2.701594 6.199495 5.354927 7.310050 3.943109 6.177922 8.278302 3.468937 5.907656 4.685934 6.683692 7.927741 2.169386 9.600073 1.092559 2.170324 8.057735 8.565257 5.670921 7.982928 6.834442 4.870068 6.063176 6.258039 7.266225 8.894327 7.567195 2.510242 7.655490 10.010998 10.393628 0.000000 3.389904 6.961813 5.551331 5.802041 6.703834 4.611374 5.160814 5.764764 5.615942 5.744032 5.916122 6.547158 6.645304 7.000923 2.175556 5.991514 7.314929 6.492394 7.279074 6.451357 1.105521 6.750235 4.710627 5.980161 7.302925 7.870976 2.529146 2.542210 6.600147 6.650139 5.071913 8.158182 7.738283 6.749271 6.964272 8.083233 0.000000 2.669122 6.134367 5.709615 5.403067 7.034251 4.025284 5.020656 4.784364 5.788443 5.644587 4.587574 6.955572 6.821547 7.392223 2.176559 4.744364 7.891855 4.953499 7.845085 6.831917 1.103691 6.430041 4.196439 4.982755 7.473830 8.382598 3.104245 2.539748 5.556857 5.254217 3.926564 8.833118 6.757052 5.259412 5.302922 8.737256 1.794227 0.000000 2.664317 6.300472 5.757120 4.520826 7.404918 4.078743 4.598191 4.968416 5.443261 4.822772 5.252882 6.359823 5.815123 6.502980 2.175516 5.776037 7.413887 5.598546 7.654183 6.923469 1.103934 5.289859 4.584540 4.874089 6.300717 7.399887 2.534711 3.108654 6.474001 6.467057 5.102790 8.222193 6.981770 5.592712 6.189219 8.596256 1.794238 1.788005 0.000000 4.551089 5.169339 6.834830 2.044346 9.136161 4.714145 4.434466 4.456571 5.695160 3.326147 5.477907 6.103828 3.933648 5.329689 5.592743 6.868591 7.542193 5.425251 8.426164 8.181117 5.972684 1.099469 5.818742 3.442544 3.621215 6.009803 5.494392 6.533667 7.235983 7.637140 7.043555 8.052642 5.401797 4.610951 6.402202 9.500181 6.891895 6.356860 5.276522 0.000000 4.709078 5.713462 6.356012 2.132849 8.616665 4.849139 4.094917 5.115680 5.076450 2.778037 6.358569 5.150234 2.847787 4.173462 5.365804 7.557822 6.522202 6.620999 7.551372 7.549499 5.839528 1.106408 5.884906 4.336572 2.341696 4.695654 4.916863 6.336757 7.809983 8.469727 7.543526 6.884866 6.188060 5.990328 7.648521 8.577291 6.561261 6.506734 5.132196 1.803368 0.000000 5.208255 4.953223 6.428396 2.135619 8.701398 4.904839 4.142415 4.733873 5.134301 2.807766 6.048874 5.199189 2.865132 4.203122 6.177679 7.326993 6.574502 6.274524 7.615482 7.624791 6.901143 1.106811 5.922889 3.893081 2.321251 4.714066 5.854865 6.999626 7.428982 8.205158 7.564811 6.927186 5.223550 5.587069 7.334037 8.641337 7.746457 7.424341 6.349836 1.805003 1.812414 0.000000 0.3343532 0.2270686 0.1830667 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 254 255 255 255 255 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 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= 13282 LenP2D= 41896. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 3.42D-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= 253 253 254 254 254 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1034.12279006569 -1034.25703726499 -0.134247199295 -1034.31747428256 -0.060437017573 -1033.73036696592 0.587107316638 -1034.49946185711 -0.769094891187 -1034.53943428482 -0.039972427706 -1034.54664133830 -0.007207053480 -1034.54712513291 -0.000483794619 -1034.54716542629 -0.000040293376 -1034.54717872069 -0.000013294401 -1034.54735008481 -0.000171364123 -1034.54735418940 -0.000004104586 -1034.54735341442 0.000000774984 -1034.54735433179 -0.000000917375 -1034.54735436234 -0.000000030546 -1034.54735436355 -0.000000001210 -1034.54735436387 -0.000000000322 -1034.54735436390 -0.000000000032 -1034.54735436389 0.000000000015 -1034.54735436 19 1.030785341392e+03 -6.211793704082e+03 2.249434976066e+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. -4.51602096e-03 2.39366576e+00 4.47586204e-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 8 8 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 -0.011138975 0.002778023 -0.006208010 0.018847315 -0.002113468 0.016028543 0.000739373 -0.001129336 0.000845460 -0.010388172 0.003162729 -0.002013398 0.015040424 -0.077591560 -0.014962792 -0.009626375 0.000698479 0.005367378 0.011880913 -0.008434424 0.005947162 -0.004587103 0.004477033 -0.002515638 -0.011677793 0.014883121 0.000441108 0.008047381 -0.003030624 -0.000277795 0.015236499 0.007055451 0.004302932 0.005287711 0.004442676 0.001715179 -0.011177120 0.004972763 -0.000391530 0.013236053 -0.002128844 0.001070199 -0.006592475 0.004304505 -0.000249394 0.005482606 -0.013841962 0.001185413 -0.004526962 0.022056073 0.003500210 -0.019117522 0.006537653 -0.004973623 0.011425880 -0.023206474 -0.002776657 -0.010117942 0.047245830 0.008616898 -0.000160758 -0.000513461 -0.006350216 -0.012389183 -0.006905641 -0.002752841 -0.001426910 0.007930730 0.004175859 0.000095703 -0.010750127 -0.008542892 -0.000671372 0.004923001 0.000972384 0.002382686 0.001517159 0.000557132 0.005795058 -0.000572035 -0.004973896 0.003221579 -0.003594245 -0.002100218 0.001573954 0.001090535 0.001204125 -0.004735377 -0.002338413 0.000522244 0.001801948 -0.002947194 -0.003221974 0.002064922 0.000201864 0.000217197 -0.007593361 -0.000072314 0.007274719 0.001971569 0.013153225 -0.001620188 -0.006827509 -0.012180034 -0.000264430 0.001444363 -0.000219568 0.000013206 0.003458031 -0.001780639 -0.006584360 -0.001514632 -0.003781090 0.001753736 0.001253668 0.004524273 0.000697843 -0.000570222 0.008127819 0.001483726 0.002834699 0.007191660 -0.003316590 0.001717430 0.005856849 0.006203788 0.077591560 0.010815677 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1034.56769454525 -1034.56771005045 -0.000015505202 -1034.56770904295 0.000001007498 -1034.56771022430 -0.000001181353 -1034.56771027118 -0.000000046878 -1034.56771027649 -0.000000005314 -1034.56771027749 -0.000000000994 -1034.56771027758 -0.000000000094 -1034.56771027757 0.000000000010 -1034.56771028 9 1.029622048143e+03 -6.158355485091e+03 2.223347983842e+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 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 -18.817318 -18.809099 -18.754238 -18.752546 -18.751341 -10.029253 -9.986843 -9.986417 -9.964606 -9.946194 -9.943353 -9.940966 -9.934309 -9.931661 -9.931347 -9.927558 -9.925265 -9.923204 -9.905784 -9.882663 -9.878203 -9.878189 -1.008646 -0.987290 -0.943071 -0.924799 -0.913459 -0.800915 -0.758726 -0.726999 -0.711136 -0.699034 -0.679362 -0.655732 -0.637358 -0.612001 -0.594921 -0.587488 -0.581022 -0.544773 -0.528883 -0.511958 -0.482359 -0.478093 -0.469364 -0.459826 -0.444881 -0.428955 -0.424667 -0.416433 -0.412974 -0.409634 -0.401104 -0.400298 -0.391528 -0.386898 -0.377047 -0.369286 -0.362775 -0.358956 -0.354687 -0.348292 -0.342880 -0.328621 -0.323260 -0.317916 -0.315296 -0.308587 -0.305551 -0.304931 -0.301923 -0.285165 -0.275396 -0.261026 -0.254647 -0.228758 -0.222757 -0.218205 -0.208879 -0.201629 -0.195371 -0.099698 -0.052526 -0.037224 -0.019541 0.024338 0.029669 0.054496 0.058337 0.075101 0.079628 0.089022 0.098730 0.103494 0.104590 0.113346 0.119829 0.126436 0.127622 0.134167 0.140009 0.145929 0.148339 0.150642 0.158444 0.160039 0.163724 0.167838 0.171271 0.176978 0.185464 0.188555 0.189493 0.195275 0.197444 0.204270 0.205112 0.212643 0.215747 0.221516 0.234747 0.237327 0.244685 0.245419 0.249554 0.259368 0.265257 0.276506 0.282199 0.284106 0.289114 0.293407 0.294994 0.304518 0.308946 0.311331 0.318846 0.322618 0.330543 0.334321 0.343470 0.349470 0.353748 0.359907 0.365271 0.371644 0.374277 0.377959 0.384546 0.388604 0.393005 0.404604 0.411934 0.425210 0.435508 0.437341 0.447165 0.456621 0.465564 0.468849 0.472726 0.483408 0.488460 0.501364 0.524335 0.529887 0.534647 0.540778 0.560808 0.578652 0.587084 0.592024 0.609570 0.620114 0.623725 0.633176 0.646521 0.668270 0.674867 0.717101 0.719775 0.742286 0.756164 0.762699 0.774399 0.802672 0.813778 0.825401 0.830727 0.841027 0.855626 0.867563 0.886085 0.893897 0.900158 0.915979 0.918530 0.924172 0.957542 0.973041 0.975986 0.980511 0.988166 1.003785 1.013801 1.022742 1.038912 1.053102 1.060947 1.068822 1.088360 1.097046 1.102624 1.118192 1.125943 1.129590 1.135953 1.151292 1.173096 1.178233 1.190314 1.201031 1.228611 1.235231 1.270357 1.286166 1.305453 1.315933 1.358836 1.379355 1.416802 1.428515 1.515215 1.675646 1.729575 1.777438 1.814841 1.833152 22.282321 22.428229 22.446325 22.499034 22.502720 22.528059 22.569731 22.595379 22.626041 22.639514 22.660666 22.668304 22.698301 22.710116 22.714887 22.742782 22.799204 41.507471 41.538593 41.558473 41.560374 41.580779 29.114867 29.115855 29.116809 29.118384 29.117378 15.957078 15.955392 15.953542 15.958070 15.957052 15.954295 15.957798 15.952399 15.959605 15.954196 15.954364 15.952494 15.953645 15.956483 15.955609 15.956585 15.955793 2.499671 2.536946 2.726473 2.421392 2.552630 1.632141 1.629005 1.612166 1.610063 1.821477 1.559072 1.654280 1.646931 1.394690 1.794635 1.732774 1.527396 1.571727 1.496581 1.714742 1.352722 1.399733 1.553747 1.610202 1.329219 1.187244 1.234962 1.428735 1.436613 1.411067 1.382264 1.140268 1.486192 1.324050 1.534362 2.003192 1.401217 1.439391 1.243270 1.286836 1.516888 1.196959 1.379435 1.375269 1.597925 1.489984 1.397789 1.664695 1.977543 1.845845 2.001791 1.541801 2.058049 2.441627 1.725641 1.657706 1.785975 1.813112 2.195217 1.769196 1.623284 1.835601 1.521523 2.066165 1.958302 1.670623 2.283566 1.316102 1.414264 1.427113 1.350142 1.818564 1.278024 1.383376 1.290695 1.240692 1.409081 1.638894 1.378924 1.566930 1.595139 1.191523 1.428581 1.500244 1.244777 1.283352 1.535298 1.589194 1.446604 1.255891 1.437308 1.206969 1.378136 1.467260 1.456449 1.582731 1.394999 1.963064 1.343597 1.878163 1.354717 1.271790 1.424200 1.467157 1.856021 1.653809 1.469145 1.721005 1.565946 1.740512 1.498758 1.527499 1.419253 1.754136 2.242766 1.570223 1.546112 1.757916 1.429846 1.611449 1.764265 1.692765 1.889862 1.569423 2.135234 1.906592 1.958556 1.675866 1.943426 2.186939 2.428232 1.776570 1.683166 1.960871 2.119448 2.003956 1.965498 2.356421 2.077259 1.980652 2.509892 2.116741 2.152944 2.531671 2.460726 2.162357 1.939126 2.541741 2.801771 2.045654 2.983498 2.387525 2.193561 2.384150 2.183732 2.439211 2.012002 2.214569 2.343729 2.554470 2.607421 2.351397 2.525186 2.615629 2.484875 2.766240 2.726221 2.715230 2.810691 2.666624 2.925750 2.991187 2.835863 3.051770 2.875233 2.758653 2.894691 3.007527 3.017323 2.898807 2.795600 2.934980 2.759949 2.690354 2.624915 2.686362 2.695339 2.651566 2.634935 2.584862 2.708572 2.785340 2.619655 2.724204 2.809056 3.023360 2.811530 2.820089 2.748164 2.865930 2.884903 2.914574 2.892893 2.873916 2.985975 2.867301 3.187048 3.044115 3.113115 3.078657 3.563808 5.052634 5.143277 5.147789 5.357168 5.306417 57.407364 57.407199 57.404930 57.395581 57.392500 57.404099 57.406877 57.409844 57.395089 57.382096 57.404071 57.406726 57.395134 57.388514 57.391845 57.397607 57.390267 105.847321 105.846917 105.841358 105.841507 105.842884 1.029622048143D+03 PT6655.400S 2017-10-25T05:00:45.000+02:00 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 O O 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 -0.250747 -0.452040 -0.261871 -0.251488 -0.161647 -0.178064 0.265328 -0.345486 0.018388 0.239752 0.553976 0.424689 -0.397495 -0.451062 -0.205125 -0.842070 -0.265627 -0.769114 -0.331454 0.094930 -0.697789 -0.539001 0.275533 0.268723 0.246173 0.237753 0.195506 0.199545 0.246831 0.227136 0.240450 0.247118 0.346113 0.234586 0.220987 0.250945 0.202915 0.231476 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22.42823 22.44632 22.49903 22.50272 22.52806 22.56973 22.59538 22.62604 22.63951 22.66067 22.66830 22.69830 22.71012 22.71489 22.74278 22.79920 41.50747 41.53859 41.55847 41.56037 41.58078 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|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 -18.81732 -18.80910 -18.75424 -18.75255 -18.75134 -10.02925 -9.98684 -9.98642 -9.96461 -9.94619 -9.94335 -9.94097 -9.93431 -9.93166 -9.93135 -9.92756 -9.92526 -9.92320 -9.90578 -9.88266 -9.87820 -9.87819 -1.00865 -0.98729 -0.94307 -0.92480 -0.91346 -0.80091 -0.75873 -0.72700 -0.71114 -0.69903 -0.67936 -0.65573 -0.63736 -0.61200 -0.59492 -0.58749 -0.58102 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AuxInfo=1/0/N:21,18,16,22,15,14,17,13,19,11,12,10,20,7,8,9,6,5,2,4,1,3/CRV:2.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,18.1/rA:42OOOOO1CC3CC3C3C3C3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s2s6;s3s7;s4s7;s8;s9;s10;s12s13;s1;s11;s12;s11;s17;s3s5s19;s15;s4;s6;s8;s13;s14;s15;s15;s16;s16;s16;s17;s2;s18;s18;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000188750 EM64L-G09RevD.01 25-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C17H20O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 284.1788999999998 0 1 AuxInfo=1/0/N:21,18,16,22,15,14,17,13,19,11,12,10,20,7,8,9,6,5,2,4,1,3/CRV:2.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,18.1/rA:42OOOOO1CC3CC3C3C3C3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s2s6;s3s7;s4s7;s8;s9;s10;s12s13;s1;s11;s12;s11;s17;s3s5s19;s15;s4;s6;s8;s13;s14;s15;s15;s16;s16;s16;s17;s2;s18;s18;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12788.inp" -scrdir="/scratch/" chk=000188750-Freq.chk nprocshared=4 mem=3GB #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 000188750 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 16 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 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 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| 0.000255 0.000066 0.126091 0.026695 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.565332e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1870.8177754200 260 608 260 81 81 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 0 284.1788999999998 AuxInfo=1/0/N:21,18,16,22,15,14,17,13,19,11,12,10,20,7,8,9,6,5,2,4,1,3/CRV:2.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,18.1/rA:42OOOOO1CC3CC3C3C3C3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s2s6;s3s7;s4s7;s8;s9;s10;s12s13;s1;s11;s12;s11;s17;s3s5s19;s15;s4;s6;s8;s13;s14;s15;s15;s16;s16;s16;s17;s2;s18;s18;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.675249 0.000000 3.801741 3.835075 0.000000 3.077005 3.628978 4.793446 0.000000 5.710200 5.615224 2.305705 7.096748 0.000000 1.474591 2.389482 2.809539 2.885210 4.863459 0.000000 2.493165 2.838196 2.401532 2.392160 4.705173 1.526396 0.000000 2.408566 1.488079 3.998716 2.998161 5.934076 1.545251 2.576468 0.000000 3.542916 3.572500 1.402840 3.669293 3.603099 2.544279 1.414053 3.693863 0.000000 3.181066 3.482331 3.687625 1.394619 5.977721 2.603998 1.426020 3.201005 2.414736 0.000000 2.936087 2.473820 4.905021 4.321592 6.490720 2.568266 3.934553 1.524389 4.932315 4.666836 0.000000 4.780391 4.636171 2.450742 4.229853 4.146293 3.885733 2.503192 4.922651 1.430623 2.835861 6.263526 0.000000 4.499728 4.556648 4.207463 2.470905 6.337767 3.910911 2.489786 4.547345 2.804813 1.425642 6.043717 2.449545 0.000000 5.146711 5.030574 3.728178 3.736567 5.562233 4.398391 2.872727 5.245195 2.441841 2.446735 6.711928 1.418437 1.400375 0.000000 1.474580 4.833615 3.685286 4.094692 5.273176 2.458533 3.081055 3.746996 3.663636 3.882803 4.172638 4.794826 4.951651 5.328233 0.000000 3.525801 3.116043 4.691510 5.493093 5.782315 3.083068 4.495215 2.599960 5.144576 5.545645 1.516336 6.544222 6.859342 7.273228 4.358994 0.000000 5.920677 5.658404 2.816151 5.671010 3.654007 5.008586 3.793340 6.088216 2.470189 4.277989 7.321633 1.443569 3.792565 2.521333 5.719444 7.367484 0.000000 3.706441 3.456106 6.212806 4.762744 7.844492 3.679064 4.971953 2.492123 6.114469 5.436268 1.359664 7.391984 6.824152 7.672003 5.007140 2.528123 8.536702 0.000000 6.085466 5.827422 2.468072 6.449327 2.432681 5.154266 4.263934 6.278990 2.851253 5.101331 7.306967 2.464360 4.913521 3.775503 5.745282 7.067658 1.378372 8.608617 0.000000 5.189690 5.056877 1.460900 6.141987 1.245844 4.262428 3.772926 5.399289 2.515096 4.929070 6.221020 2.905234 5.154953 4.323000 4.849705 5.799283 2.479518 7.558857 1.458867 0.000000 2.416225 6.061733 5.195092 4.909900 6.623971 3.764742 4.460211 4.784691 5.143575 5.004744 4.932135 6.183632 6.052862 6.566671 1.528047 5.177672 7.112759 5.449976 7.160852 6.288702 0.000000 4.386082 4.862950 6.114970 1.466803 8.416916 4.349457 3.743501 4.327262 4.876029 2.461988 5.568963 5.125135 2.863828 4.263934 5.310783 6.848805 6.549802 5.775657 7.507821 7.389126 5.901221 0.000000 2.118872 2.634087 2.236581 3.955002 3.973794 1.107017 2.131349 2.162583 2.559874 3.465730 2.763766 3.990030 4.619544 4.816714 2.623949 2.687933 4.852002 4.054269 4.701316 3.583772 4.015988 5.420947 0.000000 2.643460 2.137978 4.757022 2.310525 6.844810 2.175877 2.851707 1.104798 4.166297 2.961248 2.158665 5.227975 4.302676 5.255389 4.089801 3.520445 6.527697 2.569016 6.917099 6.189034 4.937434 3.458975 3.076915 0.000000 5.243634 5.303436 5.300163 2.736714 7.417590 4.794044 3.477062 5.259696 3.897534 2.192615 6.746911 3.435618 1.092721 2.159847 5.752914 7.701460 4.677271 7.374548 5.886256 6.222917 6.697476 2.526845 5.599346 4.817451 0.000000 6.212148 6.017596 4.619302 4.633528 6.214398 5.494325 3.968750 6.310043 3.437653 3.442637 7.789121 2.175214 2.168235 1.096037 6.322681 8.348900 2.761809 8.730897 4.133339 4.971501 7.508463 4.913603 5.887425 6.277088 2.488922 0.000000 2.128822 5.107550 3.397152 3.911861 5.074435 2.763226 2.788478 4.204291 3.153340 3.443754 4.934220 4.049061 4.265717 4.518350 1.111369 5.191281 4.954242 5.823756 5.124667 4.465163 2.186477 5.030736 3.002742 4.462965 5.066463 5.442113 0.000000 2.123307 4.883236 3.305327 4.897692 4.508493 2.667230 3.430408 3.967761 3.709095 4.516537 4.200319 4.927504 5.555874 5.721236 1.111929 3.991708 5.640914 5.190296 5.401195 4.314477 2.193449 6.213807 2.348192 4.566987 6.464376 6.715594 1.796772 0.000000 4.036623 2.750900 4.237016 5.695090 5.149939 3.208043 4.392987 2.783912 4.809379 5.531834 2.172128 6.148362 6.728249 6.979120 4.804223 1.105675 6.841264 3.314604 6.461689 5.207351 5.845726 7.081063 2.611498 3.826571 7.624879 8.015483 5.477509 4.334566 0.000000 4.440518 4.003339 5.737570 6.428662 6.631428 4.154269 5.585859 3.530738 6.243556 6.589542 2.177406 7.640923 7.921874 8.367465 5.236582 1.103220 8.435405 2.670517 8.077138 6.769564 5.859177 7.725806 3.775745 4.327766 8.732553 9.441931 6.148951 4.838290 1.796773 0.000000 3.089276 3.712474 4.331747 5.572437 5.308046 2.924794 4.367167 2.990841 4.915668 5.523283 2.169779 6.344527 6.822727 7.159554 3.597203 1.107313 7.106662 3.184040 6.728594 5.398582 4.363667 6.972119 2.362937 3.908425 7.714664 8.238928 4.495880 3.077086 1.780272 1.785057 0.000000 6.873731 6.552751 3.912679 6.310539 4.568252 5.997792 4.683484 7.030856 3.456819 4.926243 8.323513 2.189502 4.150230 2.757537 6.661139 8.430628 1.096677 9.505046 2.147047 3.472162 7.997967 7.005393 5.916053 7.382757 4.852766 2.543826 5.815368 6.649030 7.892604 9.501454 8.192313 0.000000 4.405205 0.990831 4.793463 4.158633 6.459593 3.260955 3.768976 2.021297 4.537340 4.229489 2.601384 5.528222 5.267236 5.823105 5.661205 3.340589 6.537436 3.282085 6.715382 5.959728 6.788123 5.233561 3.521587 2.421752 5.897056 6.763296 6.007167 5.726227 3.000401 4.018078 4.155854 7.388823 0.000000 3.898336 3.703581 6.648323 4.310090 8.479701 3.958736 5.046582 2.711062 6.320285 5.216544 2.146722 7.488368 6.560225 7.563365 5.296094 3.532204 8.738784 1.097125 8.977079 8.053930 5.658908 5.104631 4.579882 2.314554 6.962591 8.582696 6.007844 5.684340 4.234521 3.764291 4.124789 9.642176 3.468880 0.000000 4.522894 4.372828 7.015743 5.836829 8.457120 4.602205 5.974556 3.510105 7.056042 6.508806 2.149925 8.375704 7.904913 8.723256 5.689818 2.783518 9.465847 1.096314 9.438303 8.302592 5.972515 6.820233 4.823405 3.664969 8.465810 9.790362 6.604541 5.766164 3.655143 2.472325 3.433779 10.462091 4.117671 1.867555 0.000000 7.111557 6.798927 3.444627 7.534452 2.701594 6.199494 5.354928 7.310050 3.943109 6.177922 8.278302 3.468937 5.907656 4.685934 6.683692 7.927741 2.169386 9.600072 1.092559 2.170324 8.057735 8.565257 5.670921 7.982928 6.834442 4.870068 6.063176 6.258039 7.266224 8.894327 7.567196 2.510241 7.655489 10.010998 10.393628 0.000000 3.389904 6.961812 5.551331 5.802041 6.703833 4.611374 5.160814 5.764764 5.615942 5.744033 5.916123 6.547159 6.645304 7.000923 2.175556 5.991513 7.314929 6.492394 7.279074 6.451356 1.105521 6.750234 4.710627 5.980161 7.302925 7.870976 2.529146 2.542209 6.600146 6.650139 5.071912 8.158182 7.738282 6.749270 6.964272 8.083233 0.000000 2.669122 6.134367 5.709614 5.403067 7.034251 4.025285 5.020656 4.784365 5.788443 5.644587 4.587575 6.955572 6.821547 7.392224 2.176560 4.744364 7.891855 4.953500 7.845085 6.831916 1.103690 6.430041 4.196439 4.982756 7.473831 8.382598 3.104245 2.539747 5.556857 5.254217 3.926564 8.833118 6.757052 5.259412 5.302923 8.737256 1.794226 0.000000 2.664316 6.300471 5.757119 4.520825 7.404918 4.078743 4.598190 4.968416 5.443261 4.822772 5.252881 6.359823 5.815122 6.502980 2.175516 5.776037 7.413887 5.598546 7.654183 6.923469 1.103933 5.289858 4.584540 4.874089 6.300717 7.399887 2.534711 3.108653 6.474001 6.467056 5.102789 8.222193 6.981769 5.592711 6.189219 8.596256 1.794238 1.788005 0.000000 4.551089 5.169339 6.834830 2.044345 9.136161 4.714145 4.434465 4.456571 5.695159 3.326147 5.477907 6.103828 3.933648 5.329688 5.592742 6.868591 7.542193 5.425250 8.426164 8.181116 5.972684 1.099468 5.818742 3.442544 3.621215 6.009802 5.494392 6.533667 7.235983 7.637140 7.043555 8.052642 5.401796 4.610950 6.402202 9.500181 6.891895 6.356861 5.276522 0.000000 4.709078 5.713462 6.356012 2.132849 8.616665 4.849140 4.094918 5.115680 5.076450 2.778038 6.358570 5.150234 2.847787 4.173462 5.365804 7.557822 6.522203 6.620999 7.551372 7.549499 5.839529 1.106409 5.884907 4.336573 2.341696 4.695654 4.916863 6.336758 7.809983 8.469728 7.543526 6.884867 6.188060 5.990328 7.648522 8.577291 6.561261 6.506735 5.132196 1.803368 0.000000 5.208255 4.953223 6.428397 2.135620 8.701399 4.904839 4.142415 4.733873 5.134301 2.807767 6.048875 5.199190 2.865133 4.203122 6.177679 7.326993 6.574503 6.274523 7.615482 7.624791 6.901143 1.106812 5.922890 3.893081 2.321252 4.714067 5.854865 6.999627 7.428982 8.205159 7.564811 6.927187 5.223550 5.587069 7.334037 8.641337 7.746457 7.424342 6.349836 1.805003 1.812415 0.000000 C17H20O5 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 0 284.1788999999998 AuxInfo=1/0/N:21,18,16,22,15,14,17,13,19,11,12,10,20,7,8,9,6,5,2,4,1,3/CRV:2.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,18.1/rA:42OOOOO1CC3CC3C3C3C3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s2s6;s3s7;s4s7;s8;s9;s10;s12s13;s1;s11;s12;s11;s17;s3s5s19;s15;s4;s6;s8;s13;s14;s15;s15;s16;s16;s16;s17;s2;s18;s18;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3343532 0.2270686 0.1830668 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= 13282 LenP2D= 41896. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 3.42D-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= 252 252 253 253 253 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1034.16172011522 -1034.27615333631 -0.114433221091 -1034.27450470439 0.001648631925 -1033.92632592286 0.348178781532 -1033.92660359637 -0.000277673517 -1030.39632643657 3.530277159805 -1034.03192152195 -3.635595085383 -1034.36108550917 -0.329163987219 -1034.55101145355 -0.189925944380 -1034.55945173604 -0.008440282495 -1034.56711788432 -0.007666148274 -1034.56771232236 -0.000594438041 -1034.56774630568 -0.000033983325 -1034.56774994700 -0.000003641318 -1034.56775053216 -0.000000585155 -1034.56775063456 -0.000000102405 -1034.56775063892 -0.000000004355 -1034.56775063970 -0.000000000784 -1034.56775063979 -0.000000000088 -1034.56775063974 0.000000000051 -1034.56775064 20 1.029621948903e+03 -6.158355710812e+03 2.223348235849e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 224986 IEndB= 224986 NGot= 402653184 MDV= 402512699 LenX= 402512699 LenY= 402444658 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. 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= 402652500 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 NMat= 129 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.45D-14 1.00D-09 XBig12= 6.36D+02 1.34D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.45D-14 1.00D-09 XBig12= 2.46D+02 3.39D+00. 126 vectors produced by pass 2 Test12= 1.45D-14 1.00D-09 XBig12= 1.68D+00 1.32D-01. 126 vectors produced by pass 3 Test12= 1.45D-14 1.00D-09 XBig12= 9.69D-04 2.58D-03. 84 vectors produced by pass 4 Test12= 1.45D-14 1.00D-09 XBig12= 1.05D-07 2.22D-05. 9 vectors produced by pass 5 Test12= 1.45D-14 1.00D-09 XBig12= 1.53D-11 3.60D-07. 2 vectors produced by pass 6 Test12= 1.45D-14 1.00D-09 XBig12= 4.73D-15 6.86D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 599 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 214.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 264.370 32.343 246.334 4.264 -4.311 133.700 494.631 110.793 549.670 12.742 -11.376 197.703 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6832.500S 2017-10-25T05:29:24.000+02:00 -18.81733 -18.80911 -18.75424 -18.75254 -18.75133 -10.02926 -9.98684 -9.98642 -9.96461 -9.94619 -9.94335 -9.94096 -9.93431 -9.93165 -9.93135 -9.92756 -9.92526 -9.92321 -9.90578 -9.88265 -9.87820 -9.87819 -1.00865 -0.98730 -0.94307 -0.92479 -0.91345 -0.80092 -0.75873 -0.72700 -0.71114 -0.69904 -0.67936 -0.65573 -0.63735 -0.61200 -0.59492 -0.58749 -0.58102 -0.54477 -0.52888 -0.51196 -0.48236 -0.47809 -0.46936 -0.45983 -0.44488 -0.42896 -0.42466 -0.41643 -0.41297 -0.40964 -0.40110 -0.40030 -0.39153 -0.38690 -0.37705 -0.36929 -0.36277 -0.35895 -0.35469 -0.34829 -0.34288 -0.32862 -0.32326 -0.31791 -0.31530 -0.30859 -0.30555 -0.30493 -0.30192 -0.28516 -0.27539 -0.26103 -0.25464 -0.22876 -0.22276 -0.21820 -0.20887 -0.20163 -0.19537 -0.09970 -0.05252 -0.03723 -0.01954 0.02433 0.02967 0.05450 0.05833 0.07511 0.07963 0.08902 0.09873 0.10350 0.10459 0.11336 0.11984 0.12644 0.12762 0.13416 0.14002 0.14594 0.14834 0.15063 0.15843 0.16004 0.16373 0.16783 0.17127 0.17697 0.18546 0.18855 0.18949 0.19528 0.19745 0.20427 0.20511 0.21264 0.21573 0.22152 0.23473 0.23732 0.24470 0.24543 0.24958 0.25943 0.26526 0.27651 0.28220 0.28411 0.28913 0.29340 0.29500 0.30452 0.30896 0.31135 0.31885 0.32263 0.33055 0.33432 0.34348 0.34949 0.35375 0.35991 0.36527 0.37166 0.37428 0.37797 0.38456 0.38857 0.39300 0.40459 0.41193 0.42522 0.43553 0.43733 0.44714 0.45661 0.46556 0.46885 0.47272 0.48342 0.48846 0.50136 0.52435 0.52988 0.53464 0.54082 0.56081 0.57866 0.58708 0.59207 0.60956 0.62010 0.62371 0.63319 0.64653 0.66831 0.67486 0.71711 0.71979 0.74227 0.75615 0.76269 0.77443 0.80268 0.81380 0.82539 0.83072 0.84101 0.85562 0.86758 0.88609 0.89391 0.90017 0.91598 0.91854 0.92417 0.95752 0.97304 0.97598 0.98052 0.98815 1.00379 1.01379 1.02275 1.03891 1.05311 1.06094 1.06883 1.08836 1.09705 1.10263 1.11823 1.12593 1.12957 1.13596 1.15131 1.17312 1.17823 1.19031 1.20103 1.22863 1.23526 1.27036 1.28617 1.30550 1.31595 1.35885 1.37934 1.41679 1.42851 1.51520 1.67564 1.72958 1.77746 1.81485 1.83320 22.28232 22.42823 22.44633 22.49903 22.50272 22.52807 22.56973 22.59538 22.62605 22.63953 22.66067 22.66831 22.69830 22.71012 22.71489 22.74278 22.79920 41.50747 41.53860 41.55847 41.56037 41.58079 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 O 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 -0.260108 -0.452205 -0.272704 -0.253860 -0.198446 -0.174469 0.286985 -0.364928 0.020543 0.222877 0.611550 0.429570 -0.391497 -0.449692 -0.207590 -0.833755 -0.271138 -0.765827 -0.317893 0.114420 -0.686049 -0.537533 0.274426 0.258543 0.243733 0.237893 0.194398 0.196763 0.245667 0.219608 0.242188 0.243533 0.345268 0.221039 0.220155 0.251745 0.202513 0.228379 0.224061 0.251473 0.226758 0.223606 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 O O C C C C C C C C C C C C C C C C C -0.260108 -0.106937 -0.272704 -0.253860 -0.198446 0.099957 0.286985 -0.106386 0.020543 0.222877 0.611550 0.429570 -0.147764 -0.211800 0.183571 -0.126291 -0.027605 -0.324633 -0.066148 0.114420 -0.031096 0.164303 0.00000 -4.80712403e-02 2.70576084e+00 2.36612956e-02 2.64369557e+02 3.23425781e+01 2.46333813e+02 4.26353768e+00 -4.31143814e+00 1.33700486e+02 -6.6125 -2.4461 -0.0004 -0.0001 0.0003 8.2130 23.6784 27.7737 44.9206 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 23.5952 27.7451 44.9034 53.2851 59.1162 61.3979 71.1188 100.5083 104.4376 125.3002 139.6576 156.9277 179.3654 197.1567 213.5471 225.2180 237.1042 251.5017 262.2153 279.2756 293.3040 306.7355 315.4469 344.8519 369.5007 376.8716 419.0905 435.6554 451.9843 476.1310 492.6804 509.7838 558.3087 563.6727 588.8033 613.0918 625.8961 682.6296 688.5737 712.1894 729.5396 751.1778 773.4178 797.6582 811.5662 817.0183 839.5993 842.1091 848.7148 901.4351 936.7696 949.4209 950.1496 961.6767 985.4789 985.7757 999.7124 1019.1037 1043.9132 1050.8605 1055.6197 1063.1553 1079.7515 1109.5414 1118.4684 1137.8340 1146.2265 1168.0362 1195.3116 1212.5178 1229.1894 1250.6178 1252.8813 1256.7654 1285.9412 1300.1981 1316.8692 1338.6381 1371.7405 1383.3437 1390.5465 1393.8177 1397.1555 1399.2450 1431.5180 1436.0310 1438.4911 1458.6211 1467.9571 1469.6278 1471.4083 1478.7932 1480.8181 1489.3215 1492.7531 1549.4229 1603.8393 1618.0252 1663.8038 1685.7376 2932.4096 2967.0318 2974.4688 2982.3311 2991.4603 3013.5802 3042.9363 3054.6261 3059.6822 3085.4517 3089.1462 3089.7347 3098.1765 3130.4929 3131.6199 3136.2723 3175.7366 3188.4262 3188.5082 3563.3598 4.0787 3.8831 3.9569 4.2187 3.4043 1.7650 3.6518 5.2825 4.8041 4.5210 6.9018 4.2010 3.9848 2.7986 1.3298 1.3446 1.3747 2.4553 3.8776 2.7434 3.1237 2.9109 1.3868 4.6939 4.7252 7.3093 3.6979 3.8762 4.2549 4.1012 5.0269 3.8902 3.4806 2.9227 4.2673 6.9412 4.4721 5.0328 4.0824 1.7855 3.0359 4.7979 5.2611 1.6232 1.7851 1.8427 3.4358 1.6378 3.2102 6.4552 1.3409 1.4556 2.2231 4.0276 2.0479 1.5018 4.2325 1.6244 2.5289 1.7765 4.0412 3.5017 2.7287 1.2565 2.0006 1.4495 1.3915 1.4808 1.6670 1.5759 1.6656 1.6581 2.0148 1.8303 1.7493 1.7202 1.2385 1.3638 1.5219 1.3131 1.3350 3.4511 1.4088 2.1379 1.5440 1.7659 1.2919 1.0414 1.0748 1.0729 1.0777 1.0543 1.1302 2.1727 1.1018 8.9578 6.7957 7.2583 5.0239 10.7335 1.0552 1.0326 1.0373 1.1065 1.0357 1.0827 1.0857 1.0957 1.1044 1.0628 1.0990 1.0993 1.1009 1.0997 1.0907 1.0898 1.0938 1.0956 1.1135 1.0662 0.0013 0.0018 0.0047 0.0071 0.0070 0.0039 0.0109 0.0314 0.0309 0.0418 0.0793 0.0610 0.0755 0.0641 0.0357 0.0402 0.0455 0.0915 0.1571 0.1261 0.1583 0.1614 0.0813 0.3289 0.3801 0.6117 0.3827 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