Gaussian 09 GINC-KIMIK2024 CBGUSER 000171070 EM64L-G09RevD.01 25-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 296.1895999999998 0 1 AuxInfo=1/0/N:22,23,18,19,14,15,16,17,11,20,21,8,9,12,13,6,7,10,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(16,17)(19,20)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:37OOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;s1s6s7;s8s9;s2s6;s3s7;s8;s9;s12;s13;s14s16;s15s17;s2s4;s3s5;s20;s21;s11;s14;s15;s16;s17;s18;s19;s1;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4974.inp" -scrdir="/scratch/" chk=000171070.chk nprocshared=4 mem=7500MB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000171070 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 9 9 11 12 13 14 14 15 15 16 16 17 17 18 19 20 21 22 22 22 23 23 23 10 31 12 20 13 21 20 21 8 10 12 9 10 13 11 14 11 15 24 16 17 18 25 19 26 18 27 19 28 29 30 22 23 32 33 34 35 36 37 1.3707 0.9713 1.3663 1.4025 1.3662 1.4024 1.2238 1.224 1.4122 1.4049 1.4049 1.4121 1.4048 1.4048 1.4048 1.4048 1.4049 1.4048 1.0901 1.3949 1.395 1.395 1.0881 1.395 1.0881 1.3912 1.0869 1.3912 1.0869 1.086 1.0861 1.5001 1.4999 1.0926 1.0936 1.0927 1.0927 1.0937 1.0927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 12 13 8 8 10 9 9 10 6 6 11 7 7 11 1 1 6 8 8 9 2 2 6 3 3 7 8 8 18 9 9 19 12 12 18 13 13 19 14 14 16 15 15 17 2 2 4 3 3 5 20 20 20 32 32 33 21 21 21 35 35 36 1 2 3 6 6 6 7 7 7 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 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 31 20 21 10 12 12 10 13 13 11 14 14 11 15 15 6 7 7 9 24 24 6 16 16 7 17 17 18 25 25 19 26 26 18 27 27 19 28 28 16 29 29 17 30 30 4 22 22 5 23 23 32 33 34 33 34 34 35 36 37 36 37 37 109.0702 113.9213 113.9302 119.3082 119.2702 121.4216 119.3061 119.2754 121.4185 119.3061 119.2674 121.4265 119.3107 119.2688 121.4205 119.3085 119.3057 121.3858 121.3832 119.3077 119.309 123.198 116.0625 120.7395 123.2043 116.0608 120.7349 120.7412 120.5191 118.7397 120.7414 120.5237 118.7349 119.9905 120.5679 119.4416 119.9937 120.567 119.4393 119.9912 119.9647 120.0441 119.9859 119.9644 120.0497 125.9561 109.83 124.2137 125.9474 109.8421 124.2104 109.7462 109.3614 109.7489 108.6234 110.6703 108.6603 109.7753 109.3564 109.7394 108.6405 110.671 108.6275 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 31 31 20 20 12 12 21 21 13 13 10 10 12 12 8 8 12 12 8 8 10 10 10 10 13 13 9 9 13 13 9 9 10 10 6 6 14 14 6 6 11 11 7 7 15 15 7 7 11 11 2 2 6 6 3 3 7 7 8 8 25 25 9 9 26 26 12 12 27 27 13 13 28 28 2 2 2 4 4 4 3 3 3 5 5 5 1 1 2 2 2 2 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 20 20 21 21 21 21 21 21 10 10 12 12 20 20 13 13 21 21 8 8 8 8 10 10 10 10 12 12 12 12 9 9 9 9 10 10 10 10 13 13 13 13 11 11 11 11 14 14 14 14 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 22 22 22 22 22 22 23 23 23 23 23 23 6 7 6 16 4 22 7 17 5 23 11 14 11 14 1 7 1 7 2 16 2 16 11 15 11 15 1 6 1 6 3 17 3 17 9 24 9 24 18 25 18 25 8 24 8 24 19 26 19 26 18 27 18 27 19 28 19 28 16 29 16 29 17 30 17 30 14 29 14 29 15 30 15 30 32 33 34 32 33 34 35 36 37 35 36 37 144.0062 -35.9789 90.0137 -89.9986 -0.1179 179.9991 -90.0373 89.9919 -0.1103 -179.9994 -0.005 -179.9982 179.9994 0.0063 -179.9796 0.0051 0.0158 -179.9994 179.976 -0.0111 -0.0195 179.9934 -0.0063 179.9994 179.9994 0.005 179.9853 0.0006 -0.0205 179.9948 -179.9699 -0.0005 0.0359 -179.9947 -0.0007 -179.9917 179.9923 0.0013 -0.0017 -179.9941 -179.9947 0.0129 0.0064 179.9974 -179.9994 -0.0084 -0.0038 179.9946 -179.998 0.0004 -179.9766 -0.0706 0.0114 179.9174 179.9661 0.0544 -0.0054 -179.9171 0.0019 -179.9909 179.9944 0.0016 -0.0021 179.9889 179.9995 -0.0095 -0.0066 179.9861 -179.9137 0.0791 0.0066 -179.9843 179.9194 -0.0716 -60.224 -179.2873 61.6028 119.8905 0.8273 -118.2826 -61.4692 179.4322 60.3711 118.6394 -0.4592 -119.5203 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 222 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 37 37 37 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= 13861 NPrTT= 72156 LenC2= 12304 LenP2D= 39421. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.84D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00057 0.00215 0.00784 0.00999 0.01532 0.01732 0.01763 0.01981 0.02000 0.02002 0.02005 0.02019 0.02032 0.02053 0.02065 0.02091 0.02091 0.02104 0.02113 0.02170 0.02173 0.02173 0.02181 0.02194 0.02212 0.02393 0.03609 0.04410 0.05194 0.06953 0.07207 0.07327 0.07374 0.07570 0.13823 0.15228 0.15986 0.15996 0.16000 0.16001 0.16007 0.16017 0.16034 0.16036 0.16140 0.16542 0.16753 0.16954 0.19329 0.21842 0.22119 0.22140 0.22991 0.23565 0.24125 0.24181 0.24843 0.24953 0.25002 0.25144 0.25228 0.25636 0.26669 0.30531 0.32366 0.32441 0.34167 0.34380 0.34400 0.34509 0.34532 0.34557 0.34590 0.34761 0.34846 0.35031 0.35042 0.35200 0.35225 0.35279 0.35473 0.38269 0.38788 0.40359 0.42417 0.43166 0.43343 0.43683 0.43920 0.44790 0.45410 0.45562 0.45682 0.45787 0.46260 0.46601 0.46846 0.50669 0.51723 0.54240 0.62348 0.67426 0.89859 0.93552 0.97369 RFO step: Lambda=-9.26953269D-08. 1 2 0.00084634 0.00000095 0.00000091 0.00000002 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 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 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 2.62987 1.89908 2.69702 2.68271 2.73086 2.69873 2.34898 2.34454 2.76146 2.70533 2.73292 2.75827 2.71369 2.74330 2.67251 2.72112 2.66595 2.72290 2.07067 2.62796 2.62890 2.62429 2.07047 2.62066 2.07025 2.70321 2.06706 2.71031 2.05806 2.06883 2.06847 2.85215 2.85710 2.08448 2.07770 2.08633 2.08704 2.07710 2.08676 1.88504 2.08212 2.22271 2.06621 2.03563 2.18125 2.07230 2.03045 2.18043 2.09255 2.09260 2.09801 2.08754 2.08802 2.10760 2.05405 2.10803 2.12100 2.12607 2.07888 2.07824 2.13464 2.01631 2.13061 1.98934 2.14315 2.15070 2.11192 2.06461 2.10665 2.11382 2.06371 2.10566 2.10307 2.06871 2.11137 2.07547 2.10578 2.10191 2.09209 2.10719 2.08385 2.10789 2.10606 2.06923 2.15531 1.90053 2.22712 2.16799 1.89569 2.21950 1.92874 1.92029 1.89574 1.92250 1.87476 1.92114 1.92695 1.90688 1.92948 1.90955 1.88089 1.90985 -3.10390 0.05335 1.22473 -1.97682 0.14940 -3.01333 -3.06639 0.07243 -0.03140 3.11054 -0.02908 3.10452 3.12666 -0.02293 -3.08342 0.04240 0.04275 -3.11462 3.10961 0.03187 -0.01680 -3.09454 -0.00165 -3.13669 3.14050 0.00546 3.09798 -0.02735 -0.04422 3.11363 3.13290 -0.00590 -0.00809 3.13628 0.00095 -3.14122 -3.13262 0.00840 -0.00065 -3.13967 3.13291 -0.00610 0.01458 -3.12643 -3.13363 0.00854 -0.00163 3.14121 -3.13660 0.00624 -3.09865 0.05292 -0.01686 3.13470 -3.13629 -0.00237 0.00228 3.13619 0.01689 -3.13678 -3.12734 0.00218 -0.00225 -3.14072 3.13806 -0.00040 -0.00843 -3.13811 3.12295 -0.00673 0.00198 3.14051 -3.13196 0.00658 -0.88920 -3.01601 1.16322 2.23014 0.10333 -2.00063 -1.05200 3.13039 1.02764 2.08996 -0.01084 -2.11358 -0.00010 0.00001 0.00001 0.00005 0.00011 -0.00011 -0.00001 0.00003 0.00000 0.00003 0.00000 0.00003 0.00005 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00001 0.00001 -0.00003 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00003 -0.00006 0.00003 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00011 -0.00009 -0.00007 0.00009 0.00002 -0.00006 0.00018 0.00053 -0.00005 -0.00009 0.00014 -0.00012 0.00117 0.00130 -0.00013 0.00006 0.00004 0.00003 0.00007 0.00006 0.00041 0.00006 0.00038 0.00003 -0.00013 -0.00010 -0.00011 -0.00007 0.00015 0.00014 0.00008 0.00006 -0.00052 -0.00015 -0.00043 -0.00007 0.00003 -0.00011 -0.00006 -0.00019 -0.00004 -0.00017 -0.00003 -0.00016 0.00003 0.00003 0.00003 0.00002 -0.00006 0.00007 -0.00005 0.00009 0.00002 -0.00006 0.00000 -0.00007 0.00008 0.00002 0.00005 -0.00001 -0.00007 -0.00004 0.00007 0.00011 -0.00009 -0.00006 -0.00008 -0.00005 -0.00006 -0.00010 0.00002 -0.00002 0.00005 0.00002 0.00011 0.00008 0.00001 0.00005 -0.00002 0.00002 -0.00041 -0.00032 -0.00036 -0.00068 -0.00059 -0.00063 0.00165 0.00152 0.00170 0.00184 0.00172 0.00190 2.62971 1.89912 2.69704 2.68292 2.73134 2.69831 2.34893 2.34463 2.76144 2.70536 2.73289 2.75834 2.71373 2.74313 2.67254 2.72111 2.66596 2.72288 2.07067 2.62799 2.62885 2.62434 2.07047 2.62071 2.07025 2.70319 2.06707 2.71032 2.05806 2.06884 2.06848 2.85214 2.85721 2.08448 2.07772 2.08633 2.08703 2.07710 2.08678 1.88508 2.08207 2.22255 2.06626 2.03570 2.18113 2.07234 2.03038 2.18046 2.09256 2.09257 2.09802 2.08753 2.08798 2.10766 2.05408 2.10807 2.12093 2.12605 2.07888 2.07825 2.13465 2.01635 2.13056 1.98931 2.14297 2.15090 2.11191 2.06466 2.10661 2.11386 2.06375 2.10558 2.10307 2.06869 2.11138 2.07534 2.10583 2.10198 2.09210 2.10714 2.08388 2.10789 2.10600 2.06929 2.15528 1.90045 2.22723 2.16807 1.89580 2.21931 1.92872 1.92027 1.89579 1.92244 1.87479 1.92115 1.92706 1.90679 1.92940 1.90964 1.88091 1.90979 -3.10372 0.05388 1.22468 -1.97691 0.14954 -3.01344 -3.06522 0.07373 -0.03153 3.11060 -0.02904 3.10455 3.12672 -0.02288 -3.08301 0.04245 0.04313 -3.11459 3.10947 0.03177 -0.01691 -3.09461 -0.00149 -3.13656 3.14058 0.00552 3.09747 -0.02750 -0.04465 3.11357 3.13293 -0.00601 -0.00815 3.13609 0.00091 -3.14139 -3.13265 0.00824 -0.00062 -3.13965 3.13294 -0.00609 0.01452 -3.12636 -3.13368 0.00862 -0.00161 3.14115 -3.13659 0.00617 -3.09857 0.05294 -0.01681 3.13469 -3.13636 -0.00241 0.00235 3.13630 0.01680 -3.13683 -3.12742 0.00213 -0.00231 -3.14082 3.13808 -0.00042 -0.00838 -3.13809 3.12305 -0.00666 0.00199 3.14056 -3.13198 0.00659 -0.88962 -3.01633 1.16286 2.22945 0.10274 -2.00126 -1.05035 3.13192 1.02934 2.09180 -0.00912 -2.11169 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000108 0.000017 0.005553 0.000846 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.122196e-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 1 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 9 9 11 12 13 14 14 15 15 16 16 17 17 18 19 20 21 22 22 22 23 23 23 10 31 12 20 13 21 20 21 8 10 12 9 10 13 11 14 11 15 24 16 17 18 25 19 26 18 27 19 28 29 30 22 23 32 33 34 35 36 37 1.3917 1.0049 1.4272 1.4196 1.4451 1.4281 1.243 1.2407 1.4613 1.4316 1.4462 1.4596 1.436 1.4517 1.4142 1.44 1.4108 1.4409 1.0958 1.3907 1.3912 1.3887 1.0956 1.3868 1.0955 1.4305 1.0938 1.4342 1.0891 1.0948 1.0946 1.5093 1.5119 1.1031 1.0995 1.104 1.1044 1.0992 1.1043 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 10 12 13 8 8 10 9 9 10 6 6 11 7 7 11 1 1 6 8 8 9 2 2 6 3 3 7 8 8 18 9 9 19 12 12 18 13 13 19 14 14 16 15 15 17 2 2 4 3 3 5 20 20 20 32 32 33 21 21 21 35 35 36 1 2 3 6 6 6 7 7 7 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 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 31 20 21 10 12 12 10 13 13 11 14 14 11 15 15 6 7 7 9 24 24 6 16 16 7 17 17 18 25 25 19 26 26 18 27 27 19 28 28 16 29 29 17 30 30 4 22 22 5 23 23 32 33 34 33 34 34 35 36 37 36 37 37 108.0047 119.297 127.3519 118.385 116.6331 124.9765 118.7342 116.3364 124.9294 119.8945 119.897 120.2069 119.6075 119.6348 120.7566 117.6886 120.781 121.5241 121.8148 119.1109 119.0743 122.3061 115.5261 122.075 113.9806 122.7933 123.226 121.004 118.2937 120.7022 121.1129 118.2416 120.6455 120.497 118.5281 120.9723 118.9157 120.6525 120.4303 119.8679 120.733 119.3956 120.7732 120.6686 118.558 123.49 108.8925 127.6047 124.2168 108.6152 127.1679 110.5087 110.0245 108.6178 110.1512 107.4159 110.0733 110.4058 109.2562 110.5508 109.4091 107.767 109.4264 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 31 31 20 20 12 12 21 21 13 13 10 10 12 12 8 8 12 12 8 8 10 10 10 10 13 13 9 9 13 13 9 9 10 10 6 6 14 14 6 6 11 11 7 7 15 15 7 7 11 11 2 2 6 6 3 3 7 7 8 8 25 25 9 9 26 26 12 12 27 27 13 13 28 28 2 2 2 4 4 4 3 3 3 5 5 1 1 2 2 2 2 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 20 20 21 21 21 21 21 10 10 12 12 20 20 13 13 21 21 8 8 8 8 10 10 10 10 12 12 12 12 9 9 9 9 10 10 10 10 13 13 13 13 11 11 11 11 14 14 14 14 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 22 22 22 22 22 22 23 23 23 23 23 6 7 6 16 4 22 7 17 5 23 11 14 11 14 1 7 1 7 2 16 2 16 11 15 11 15 1 6 1 6 3 17 3 17 9 24 9 24 18 25 18 25 8 24 8 24 19 26 19 26 18 27 18 27 19 28 19 28 16 29 16 29 17 30 17 30 14 29 14 29 15 30 15 30 32 33 34 32 33 34 35 36 37 35 36 -177.8401 3.0567 70.1717 -113.2635 8.5602 -172.6509 -175.6912 4.15 -1.7993 178.2209 -1.6659 177.8757 179.1444 -1.314 -176.6669 2.4292 2.4491 -178.4548 178.1673 1.826 -0.9626 -177.3039 -0.0944 -179.7193 179.9375 0.3126 177.5014 -1.567 -2.5335 178.3981 179.5021 -0.3383 -0.4637 179.6958 0.0543 -179.9786 -179.4858 0.4812 -0.0375 -179.8899 179.5026 -0.3498 0.8356 -179.1314 -179.5438 0.4891 -0.0933 179.9781 -179.7138 0.3576 -177.5396 3.0318 -0.9661 179.6053 -179.6962 -0.1359 0.1304 179.6907 0.9677 -179.7242 -179.1835 0.1247 -0.1291 -179.95 179.7977 -0.0232 -0.4829 -179.8004 178.9316 -0.3859 0.1135 179.9381 -179.4478 0.3768 -50.9476 -172.8048 66.6474 127.7774 5.9203 -114.6275 -60.2752 179.3582 58.8796 119.7458 -0.6209 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 296.1895999999998 AuxInfo=1/0/N:22,23,18,19,14,15,16,17,11,20,21,8,9,12,13,6,7,10,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(16,17)(19,20)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:37OOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;s1s6s7;s8s9;s2s6;s3s7;s8;s9;s12;s13;s14s16;s15s17;s2s4;s3s5;s20;s21;s11;s14;s15;s16;s17;s18;s19;s1;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.544212 0.000000 2.544016 5.088200 0.000000 3.453733 2.340969 5.596402 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6.767067 2.489070 2.481007 1.414229 1.410758 2.847159 0.000000 2.908121 1.427203 5.265926 2.816715 7.620882 1.446199 3.856363 2.474188 4.330069 2.552374 3.776931 0.000000 2.979882 5.459845 1.445107 5.367494 3.005234 3.860577 1.451689 4.326828 2.473447 2.560623 3.772552 5.110670 0.000000 4.925725 4.251081 6.559847 5.052646 8.724017 2.511281 4.318126 1.439955 3.778573 3.803200 2.474402 2.827832 5.766162 0.000000 4.964545 6.704581 4.260016 6.742158 5.339847 4.327925 2.507298 3.784683 1.440895 3.808125 2.479009 5.770637 2.816550 4.952677 0.000000 4.296644 2.383564 6.612633 3.701809 8.960519 2.482215 4.983196 2.842897 5.150229 3.815504 4.257061 1.390655 6.331886 2.439954 6.553132 0.000000 4.370423 6.808472 2.490242 6.637128 2.908757 5.002741 2.501175 5.167703 2.865155 3.833917 4.275887 6.344228 1.391153 6.567710 2.452653 7.481872 0.000000 5.146884 3.716399 7.177547 4.759217 9.459215 2.884671 5.175332 2.462128 4.930027 4.314428 3.746826 2.449346 6.614342 1.388716 6.209385 1.430476 7.582573 0.000000 5.196703 7.339676 3.784643 7.235828 4.288029 5.179002 2.880374 4.930869 2.462609 4.315466 3.747865 6.611871 2.433478 6.205631 1.386793 7.563728 1.434232 7.391419 0.000000 2.708440 1.419630 5.042768 1.243024 7.217884 3.221808 4.708406 4.560388 5.691864 3.361933 5.606345 2.456654 5.486580 5.141225 7.040619 3.426290 6.844148 4.700034 7.521502 0.000000 3.764006 6.397423 1.428105 6.070425 1.240676 5.704166 3.803957 6.570453 5.035535 4.275188 6.268725 6.598719 2.575272 7.985488 5.285201 7.967239 3.066340 8.588661 4.496979 6.053692 0.000000 3.366147 2.383455 5.477919 2.472384 7.456866 4.509298 5.709239 5.918954 6.863615 4.407288 6.922250 3.729444 6.239023 6.525244 8.163718 4.640760 7.615433 6.005691 8.480772 1.509292 6.232942 0.000000 3.882381 6.252485 2.388269 5.914914 2.468135 6.169135 4.761034 7.269667 6.137570 4.811853 7.227527 6.774468 3.799074 8.614278 6.604724 8.164592 4.527650 9.002040 5.943181 5.747268 1.511913 5.566624 0.000000 5.333291 5.950286 5.878703 6.321550 7.579361 3.479382 3.472287 2.169914 2.166400 3.942846 1.095751 4.643027 4.638783 2.687187 2.694753 4.878302 4.899036 4.071924 4.077118 6.596880 7.192087 7.950766 8.232097 0.000000 5.883714 5.346614 7.288438 6.048651 9.337585 3.493346 4.930052 2.183924 4.091807 4.666335 2.683202 3.923387 6.338134 1.095646 5.029443 3.441157 6.955717 2.163954 6.373686 6.213227 8.702480 7.613436 9.450799 2.428756 0.000000 5.918151 7.419170 5.355221 7.492315 6.356934 4.944320 3.489666 4.103811 2.184092 4.673129 2.692122 6.348211 3.912055 5.034543 1.095527 6.945567 3.450646 6.381735 2.161524 7.832348 6.365464 9.035001 7.698528 2.442220 4.870252 0.000000 4.933500 2.549798 7.381113 3.937968 9.737535 3.459560 5.950874 3.936592 6.216648 4.690181 5.350792 2.140884 7.244687 3.434742 7.630003 1.093840 8.450622 2.203004 8.607303 3.524056 8.681207 4.524294 8.718507 5.956777 4.352984 8.038638 0.000000 5.029659 7.597272 2.743194 7.333998 2.196507 5.975601 3.485054 6.233772 3.954199 4.718334 5.364921 7.264338 2.160151 7.643524 3.435746 8.457094 1.089076 8.628153 2.196673 7.529018 2.770583 8.155185 4.281220 5.969429 8.044654 4.347384 9.392927 0.000000 6.215133 4.569948 8.272167 5.602305 10.550439 3.979254 6.244206 3.459380 5.902765 5.409102 4.635635 3.432132 7.689023 2.163555 7.114614 2.186813 8.619784 1.094778 8.350335 5.545938 9.683355 6.796890 10.081302 4.774626 2.507600 7.175379 2.530808 9.676384 0.000000 6.266633 8.433921 4.665278 8.281245 4.703257 6.248448 3.974797 5.904916 3.459103 5.410040 4.637479 7.687148 3.415602 7.111867 2.160987 8.601366 2.180853 8.351023 1.094590 8.600712 5.156478 9.546721 6.653456 4.781331 7.168431 2.503528 9.656756 2.509212 9.272319 0.000000 1.004950 3.641892 1.643492 3.724046 3.905670 3.247594 2.453674 4.436299 3.902944 1.952236 4.662787 3.899192 2.440417 5.723625 4.874671 5.285559 3.794883 6.071060 4.834247 3.488128 2.766862 3.920076 2.934989 5.741538 6.615686 5.911683 5.937723 4.293585 7.152106 5.850416 0.000000 4.180938 2.582803 6.422294 3.213838 8.439480 5.014337 6.504335 6.367601 7.581124 5.132292 7.494707 3.986461 7.135620 6.780991 8.932882 4.639044 8.524331 6.063022 9.335700 2.158992 7.205610 1.103057 6.509120 8.483246 7.870998 9.758007 4.283148 9.100988 6.729728 10.415549 4.820751 0.000000 4.004836 3.335471 5.812349 2.646771 7.597446 5.272560 6.269585 6.655083 7.455511 5.069567 7.591194 4.580310 6.666876 7.290427 8.694691 5.470382 8.000006 6.799852 8.926427 2.150173 6.404470 1.099472 5.620221 8.617994 8.358833 9.587200 5.336982 8.459576 7.574969 9.963321 4.396168 1.805873 0.000000 2.924962 2.678371 4.840918 3.128731 6.743307 4.532918 5.378872 5.990827 6.645997 4.164098 6.869559 3.982700 5.741057 6.757372 7.882874 5.060800 7.109105 6.380580 8.076476 2.135608 5.503465 1.104040 4.752987 7.936832 7.840878 8.815190 5.077059 7.572677 7.247456 9.125080 3.317887 1.778944 1.805821 0.000000 3.625934 5.784248 2.655146 5.131526 3.173101 5.916346 4.794317 7.091620 6.197285 4.647886 7.179782 6.392705 4.036298 8.381666 6.799712 7.767568 4.915594 8.675205 6.273239 5.067706 2.161019 4.863126 1.104413 8.211727 9.261801 7.884172 8.259943 4.805867 9.736849 7.051358 2.794675 5.866976 4.765432 4.185309 0.000000 4.979930 7.305651 3.338730 6.890894 2.624444 7.263365 5.758352 8.340915 7.087852 5.896454 8.236969 7.867256 4.672528 9.697973 7.423658 9.256767 5.186250 10.100211 6.619898 6.743965 2.142459 6.447529 1.099152 9.215279 10.517974 8.506377 9.792203 4.731041 11.179717 7.208847 4.033557 7.371130 6.398762 5.624281 1.798517 0.000000 3.638592 5.857540 2.646183 5.915021 3.181258 5.984152 4.828111 7.154585 6.236766 4.693732 7.231108 6.474114 4.044602 8.447628 6.826824 7.845455 4.910724 8.745800 6.281511 5.519189 2.162737 5.205160 1.104264 8.260955 9.324582 7.915614 8.342547 4.782495 9.807235 7.052491 2.791240 6.034798 5.411741 4.256542 1.784213 1.798587 0.000000 0.3606753 0.2157596 0.1403054 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= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 13861 NPrTT= 72156 LenC2= 12097 LenP2D= 38494. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 2.06D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 252 252 252 252 252 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1068.57912398397 -1068.71318399733 -0.134060013358 -1068.76263113289 -0.049447135559 -1068.32469556353 0.437935569354 -1069.05165723003 -0.726961666495 -1069.06226772489 -0.010610494856 -1069.07937615257 -0.017108427686 -1069.08060485160 -0.001228699026 -1069.08068110804 -0.000076256440 -1069.08069208559 -0.000010977551 -1069.08058660396 0.000105481631 -1069.08058663669 -0.000000032736 -1069.08058714519 -0.000000508494 -1069.08058728443 -0.000000139240 -1069.08058747312 -0.000000188692 -1069.08058747941 -0.000000006288 -1069.08058747961 -0.000000000201 -1069.08058747967 -0.000000000060 -1069.08058747965 0.000000000013 -1069.08058748 19 1.065797437809e+03 -6.338638040941e+03 2.283361139512e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072438. IVT= 221412 IEndB= 221412 NGot= 983040000 MDV= 424654423 LenX= 424654423 LenY= 424587418 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.69807602e-01 1.25378442e-01 1.30206652e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.020156003 0.018439989 0.002325053 -0.004241995 0.030017645 0.005761280 -0.001080981 0.031918451 0.015196348 0.001439695 -0.018336506 -0.026353834 -0.000312636 -0.018204427 -0.019552531 0.010401216 0.026669146 0.003857265 -0.010036395 0.019130307 0.006194795 0.013269513 -0.020274869 -0.005956181 -0.012881243 -0.021340131 -0.005186684 -0.000476299 -0.010169747 -0.001591407 0.000464019 -0.006925579 -0.001691175 -0.034004977 -0.036241675 -0.001963856 0.038815202 -0.051005209 -0.006026275 -0.026706946 -0.010294077 -0.002540046 0.026858190 -0.009488372 -0.002603876 0.002284970 0.019288980 0.007006043 -0.002975402 0.021500218 0.007131312 0.006577755 -0.027814297 -0.006526782 -0.006269131 -0.028338223 -0.006903602 0.000748525 0.032558775 0.017657856 0.002942319 0.039661253 0.001566378 -0.001039895 0.002607446 -0.003746031 0.001219779 0.001966669 -0.003701119 0.000057934 -0.003512788 -0.000877526 0.002886193 -0.004788945 -0.001571072 -0.002823311 -0.004783242 -0.001415816 -0.002468167 0.005955105 0.001268479 0.002772375 0.005903773 0.001230145 -0.005190347 -0.002986255 -0.000979682 0.005094029 -0.002766032 -0.000806062 0.015711789 0.009610423 0.008104396 -0.003173033 0.002140872 0.007779244 -0.000200388 0.002012427 -0.003980977 0.002898751 0.001043884 0.007324466 -0.003259160 0.002993966 0.007326304 -0.000317837 0.001765040 -0.003462828 0.003171892 0.002086002 0.007707999 0.051005209 0.014202430 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1069.12208215542 -1069.12209042924 -0.000008273824 -1069.12208778169 0.000002647548 -1069.12209069157 -0.000002909873 -1069.12209078104 -0.000000089470 -1069.12209078394 -0.000000002904 -1069.12209078540 -0.000000001456 -1069.12209078548 -0.000000000089 -1069.12209078549 -0.000000000004 -1069.12209079 9 1.064099140205e+03 -6.213448434783e+03 2.221764737903e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072438. IVT= 221412 IEndB= 221412 NGot= 983040000 MDV= 424654423 LenX= 424654423 LenY= 424587418 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.851988 -18.801432 -18.796778 -18.786702 -18.756496 -10.069090 -10.029355 -9.993732 -9.984018 -9.971297 -9.936720 -9.935063 -9.929796 -9.929739 -9.926576 -9.918616 -9.917494 -9.915138 -9.913377 -9.909410 -9.909102 -9.904795 -9.904385 -1.042799 -1.006119 -0.983336 -0.966478 -0.934322 -0.810526 -0.785582 -0.742206 -0.730690 -0.712465 -0.695415 -0.687698 -0.674709 -0.644584 -0.614909 -0.587192 -0.583688 -0.568321 -0.537677 -0.507350 -0.503097 -0.484271 -0.465810 -0.462897 -0.455794 -0.450937 -0.432854 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15.958265 15.956341 15.955314 15.955838 15.952553 15.954681 15.952672 15.953289 15.953302 15.955161 15.953659 15.953933 15.955377 15.953929 15.953970 15.952266 15.954811 2.512387 2.487292 2.645862 2.742581 2.807027 1.550704 1.560659 1.600607 1.626431 1.673937 1.630551 1.650698 1.626108 1.746456 1.698277 1.701614 1.535360 1.711522 1.690993 1.639057 1.508639 1.526446 1.772556 1.477766 1.702886 1.337257 1.594494 1.418838 1.536204 1.585350 1.557441 1.586170 1.444871 1.281721 1.277700 1.544835 1.762795 1.371450 1.293603 1.675191 1.431754 1.638089 1.578340 1.810622 1.521306 1.532984 1.705818 1.623358 1.717353 2.186656 1.398960 2.315000 2.348214 1.662926 1.410541 1.673649 2.096152 1.540096 1.655674 2.097389 1.471981 2.059601 1.874883 1.625627 1.644735 2.410670 1.863995 2.088702 1.552744 1.813683 1.559692 1.213852 1.247796 1.614920 1.564122 1.242451 1.506037 1.158622 1.591232 1.408167 1.425086 1.191601 2.169646 1.507087 1.373167 1.256105 1.866346 1.791078 1.752104 1.879027 1.188846 1.262453 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2.947953 2.931429 2.918123 2.958898 4.912349 5.327022 5.181420 5.271598 5.334545 57.410519 57.404597 57.405521 57.406959 57.406957 57.402980 57.403424 57.388659 57.394118 57.406155 57.403534 57.402333 57.405962 57.403492 57.394099 57.398580 57.385871 57.379307 105.848035 105.842777 105.845970 105.842006 105.843946 1.064099140205D+03 PT9963.500S 2017-09-25T01:59:58.000+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 O O O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.426984 -0.243435 -0.311108 -0.190993 -0.166082 0.037640 0.027446 0.559785 0.546593 0.014539 -0.798009 0.266194 0.262362 -0.495503 -0.489649 -0.371900 -0.369225 -0.218106 -0.222203 0.258497 0.248193 -0.767013 -0.755792 0.250619 0.251175 0.252262 0.248863 0.248343 0.235383 0.237483 0.389860 0.243164 0.246769 0.251168 0.241634 0.258831 0.249196 0.00000 -10.06909 -10.02935 -9.99373 -9.98402 -9.97130 -9.93672 -9.93506 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22.77190 22.77457 22.80054 41.47505 41.48903 41.53940 41.53996 41.57503 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.85199 -18.80143 -18.79678 -18.78670 -18.75650 -10.06909 -10.02935 -9.99373 -9.98402 -9.97130 -9.93672 -9.93506 -9.92980 -9.92974 -9.92658 -9.91862 -9.91749 -9.91514 -9.91338 -9.90941 -9.90910 -9.90479 -9.90439 -1.04280 -1.00612 -0.98334 -0.96648 -0.93432 -0.81053 -0.78558 -0.74221 -0.73069 -0.71247 -0.69542 -0.68770 -0.67471 -0.64458 -0.61491 -0.58719 -0.58369 -0.56832 -0.53768 -0.50735 -0.50310 -0.48427 -0.46581 -0.46290 -0.45579 -0.45094 -0.43285 -0.43079 -0.42294 -0.41799 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13225 0.85946 0.94183 0.90628 1.18250 1.01848 1.26899 0.35864 0.26450 0.51270 1.13235 0.85932 0.94568 0.90656 1.27576 0.98922 1.17054 0.46117 0.17965 0.36349 1.13227 0.85949 0.93243 0.90166 1.17748 1.02249 1.25320 0.40480 0.23599 0.49334 1.13254 0.85913 0.97798 0.85661 1.01214 1.29827 1.06635 0.36772 0.40676 0.23331 1.13255 0.85913 0.98072 0.85416 1.06726 1.30499 1.00264 0.22404 0.40576 0.36507 1.17426 0.81378 0.74477 0.47795 0.89839 0.90725 0.82527 -0.04151 -0.12215 0.22920 1.17422 0.81380 0.73760 0.51838 0.89006 0.91014 0.84046 -0.03937 -0.04846 0.24445 1.17435 0.81376 0.75355 0.45991 0.93599 0.89816 0.77143 -0.08498 -0.43513 0.19021 1.17434 0.81377 0.75350 0.45599 0.93748 0.89547 0.77669 -0.08984 -0.43651 0.18635 1.17441 0.81374 0.76472 0.37066 0.95139 0.77109 0.80683 0.05614 0.03700 0.19022 1.17428 0.81389 0.74114 0.61535 0.91329 0.93032 0.79605 0.33904 0.22172 0.26298 1.17443 0.81383 0.76888 0.34182 0.95238 0.74958 0.82651 -0.04808 -0.04498 0.18613 1.17446 0.81380 0.76843 0.34003 0.96872 0.69646 0.85296 -0.10863 -0.05223 0.20762 1.17436 0.81399 0.75070 0.57130 0.91377 0.93392 0.77181 0.11855 0.19071 0.24724 1.17436 0.81398 0.75199 0.56321 0.91448 0.93790 0.76523 0.11852 0.19536 0.24226 1.17435 0.81405 0.75086 0.55834 0.93069 0.91648 0.78008 0.14730 0.06827 0.24719 1.17432 0.81406 0.74843 0.56165 0.93986 0.91965 0.77815 0.14062 0.04928 0.24041 1.17440 0.81413 0.75440 0.52998 0.94212 0.91049 0.75636 0.09361 0.00763 0.23775 1.17439 0.81410 0.75212 0.54700 0.94490 0.90467 0.76114 0.09050 0.00082 0.24220 1.17473 0.81394 0.81510 0.22726 0.70849 0.87495 0.82136 0.13775 0.08436 0.06414 1.17472 0.81399 0.81300 0.23439 0.81777 0.86474 0.72592 0.06160 0.05883 0.14691 1.17417 0.81432 0.72801 0.71089 0.93970 0.86477 0.94106 0.22167 0.14990 0.21295 1.17416 0.81432 0.72602 0.72892 0.94819 0.86186 0.93951 0.22590 0.14335 0.20506 0.51534 0.23676 0.51618 0.23637 0.51576 0.23533 0.51153 0.23795 0.50636 0.19355 0.51557 0.25270 0.51505 0.25086 0.45959 0.12815 0.50366 0.24879 0.50630 0.25380 0.50197 0.24157 0.50128 0.23810 0.50417 0.23115 0.50175 0.24244 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 O O O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.445626 -0.283736 -0.413134 -0.210809 -0.196308 0.092776 -0.041272 0.522755 0.532750 0.063809 -0.808074 0.279517 0.338398 -0.486347 -0.477297 -0.387607 -0.366417 -0.220858 -0.231842 0.277919 0.288124 -0.757437 -0.767284 0.247900 0.247453 0.248913 0.250515 0.300096 0.231731 0.234091 0.412261 0.247548 0.239906 0.256466 0.260623 0.264683 0.255813 0.00000 2.56169058e-01 3.38434707e-01 6.68485203e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6511 0.8602 1.6991 2.0127 -129.2096 -102.4960 -142.4078 2.1070 -2.9754 6.7377 -4.5051 22.2085 -17.7034 2.1070 -2.9754 6.7377 -111.9274 15.2752 7.3293 3.3058 -41.7887 11.8697 14.7325 -1.3834 1.9670 4.2832 -5768.0312 -3221.5838 -328.6325 -390.8956 11.3724 -145.1564 7.4310 56.4123 -43.9581 -1393.4847 -1095.2230 -716.5765 33.0131 15.9486 -45.4929 0 -1069.1220908 6.954E-9 3.665E-5 -3.3494433,16.5114591,-13.1620159,1.566532,-2.2121236,5.009345 C01 [X(C18H14O5)] 0.2561691 0.3384347 0.6684852 @ -0.000016661 -0.000104102 0.000004370 -0.000006551 -0.000022228 0.000031523 0.000090736 0.000184505 0.000013604 -0.000011872 -0.000007980 0.000004903 0.000031031 -0.000014626 -0.000009810 -0.000020514 -0.000048032 -0.000002465 0.000041044 0.000016072 -0.000004112 -0.000007278 0.000001905 0.000006744 0.000002648 -0.000038660 0.000005964 -0.000018025 0.000158555 0.000014534 0.000004966 -0.000001539 -0.000010189 0.000008855 0.000024743 -0.000001337 -0.000020648 -0.000166262 -0.000028357 0.000019881 -0.000006922 -0.000002825 -0.000022210 0.000002369 0.000001702 -0.000008327 -0.000026014 -0.000006558 0.000004886 0.000047377 0.000007039 -0.000013687 0.000026323 0.000004831 0.000008776 0.000011215 0.000003774 0.000033373 0.000041406 -0.000054673 -0.000092845 -0.000089944 0.000015680 -0.000005085 -0.000013179 0.000015497 -0.000016108 0.000031182 0.000002601 -0.000000045 -0.000002437 0.000008346 -0.000006317 -0.000003157 0.000003880 0.000010013 -0.000003597 0.000003884 -0.000001630 0.000007789 0.000000641 0.000005859 0.000002879 0.000003664 0.000000211 -0.000009305 -0.000003396 -0.000000417 -0.000010964 0.000003066 0.000007962 0.000006825 -0.000009994 -0.000004375 0.000003906 -0.000004048 0.000000111 0.000004139 -0.000010500 -0.000000378 0.000002051 -0.000001688 -0.000004052 -0.000000910 -0.000003954 0.000007295 -0.000002955 -0.000003594 -0.000000623 -0.000000427 0.000001253 296.1895999999998 AuxInfo=1/0/N:22,23,18,19,14,15,16,17,11,20,21,8,9,12,13,6,7,10,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(16,17)(19,20)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:37OOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;s1s6s7;s8s9;s2s6;s3s7;s8;s9;s12;s13;s14s16;s15s17;s2s4;s3s5;s20;s21;s11;s14;s15;s16;s17;s18;s19;s1;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000171070 EM64L-G09RevD.01 25-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C18H14O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 296.1895999999998 0 1 AuxInfo=1/0/N:22,23,18,19,14,15,16,17,11,20,21,8,9,12,13,6,7,10,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(16,17)(19,20)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:37OOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;s1s6s7;s8s9;s2s6;s3s7;s8;s9;s12;s13;s14s16;s15s17;s2s4;s3s5;s20;s21;s11;s14;s15;s16;s17;s18;s19;s1;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22925.inp" -scrdir="/scratch/" chk=000171070-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 000171070 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000220 0.000049 0.043766 0.008021 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.896549e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1858.4624598820 258 608 258 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 37 37 37 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 0 296.1895999999998 AuxInfo=1/0/N:22,23,18,19,14,15,16,17,11,20,21,8,9,12,13,6,7,10,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(16,17)(19,20)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:37OOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;s1s6s7;s8s9;s2s6;s3s7;s8;s9;s12;s13;s14s16;s15s17;s2s4;s3s5;s20;s21;s11;s14;s15;s16;s17;s18;s19;s1;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.677012 0.000000 2.551891 5.225945 0.000000 3.057525 2.346888 5.061811 0.000000 4.876268 7.540080 2.360390 7.145242 0.000000 2.416138 2.516863 4.296026 3.295229 6.598282 0.000000 2.458528 4.464573 2.429192 4.591671 4.418855 2.502287 0.000000 3.744837 3.809701 5.147419 4.450715 7.286212 1.461303 2.878279 0.000000 3.774554 5.286314 3.758513 5.461236 5.423075 2.887069 1.459615 2.468573 0.000000 1.391666 3.029855 2.864831 3.428358 5.177598 1.431599 1.436025 2.484738 2.491580 0.000000 4.237859 5.000674 4.909957 5.381950 6.767067 2.489070 2.481007 1.414229 1.410758 2.847158 0.000000 2.908122 1.427202 5.265925 2.816715 7.620883 1.446199 3.856364 2.474189 4.330069 2.552374 3.776931 0.000000 2.979883 5.459845 1.445106 5.367494 3.005234 3.860578 1.451689 4.326828 2.473448 2.560623 3.772553 5.110671 0.000000 4.925725 4.251081 6.559847 5.052646 8.724017 2.511281 4.318126 1.439955 3.778572 3.803200 2.474402 2.827832 5.766162 0.000000 4.964546 6.704581 4.260016 6.742158 5.339848 4.327926 2.507299 3.784683 1.440895 3.808125 2.479010 5.770637 2.816551 4.952677 0.000000 4.296645 2.383563 6.612633 3.701810 8.960520 2.482215 4.983197 2.842897 5.150230 3.815504 4.257061 1.390656 6.331887 2.439954 6.553133 0.000000 4.370423 6.808472 2.490242 6.637128 2.908758 5.002741 2.501174 5.167703 2.865156 3.833917 4.275887 6.344228 1.391153 6.567710 2.452653 7.481873 0.000000 5.146884 3.716399 7.177546 4.759218 9.459215 2.884670 5.175332 2.462128 4.930027 4.314427 3.746825 2.449346 6.614342 1.388716 6.209385 1.430475 7.582572 0.000000 5.196703 7.339675 3.784642 7.235828 4.288028 5.179003 2.880374 4.930869 2.462609 4.315466 3.747866 6.611871 2.433478 6.205631 1.386793 7.563728 1.434232 7.391419 0.000000 2.708440 1.419630 5.042768 1.243024 7.217884 3.221808 4.708406 4.560388 5.691864 3.361933 5.606344 2.456653 5.486581 5.141224 7.040619 3.426290 6.844148 4.700033 7.521501 0.000000 3.764005 6.397422 1.428105 6.070425 1.240677 5.704166 3.803956 6.570453 5.035535 4.275188 6.268725 6.598718 2.575272 7.985488 5.285201 7.967239 3.066340 8.588660 4.496979 6.053692 0.000000 3.366147 2.383455 5.477919 2.472385 7.456866 4.509298 5.709239 5.918954 6.863615 4.407288 6.922250 3.729444 6.239023 6.525245 8.163719 4.640761 7.615433 6.005691 8.480772 1.509293 6.232942 0.000000 3.882380 6.252485 2.388269 5.914913 2.468135 6.169134 4.761034 7.269667 6.137570 4.811853 7.227526 6.774468 3.799073 8.614277 6.604724 8.164592 4.527650 9.002039 5.943180 5.747268 1.511913 5.566623 0.000000 5.333291 5.950286 5.878702 6.321550 7.579361 3.479383 3.472287 2.169914 2.166400 3.942846 1.095752 4.643027 4.638783 2.687187 2.694753 4.878303 4.899036 4.071924 4.077118 6.596879 7.192087 7.950766 8.232096 0.000000 5.883715 5.346614 7.288438 6.048651 9.337585 3.493347 4.930052 2.183924 4.091807 4.666334 2.683202 3.923387 6.338134 1.095647 5.029443 3.441158 6.955716 2.163954 6.373686 6.213227 8.702479 7.613437 9.450798 2.428755 0.000000 5.918152 7.419170 5.355221 7.492315 6.356934 4.944321 3.489667 4.103811 2.184092 4.673129 2.692123 6.348211 3.912056 5.034543 1.095527 6.945568 3.450646 6.381735 2.161525 7.832348 6.365464 9.035002 7.698529 2.442220 4.870252 0.000000 4.933501 2.549798 7.381113 3.937969 9.737535 3.459560 5.950875 3.936592 6.216648 4.690181 5.350792 2.140884 7.244688 3.434742 7.630004 1.093840 8.450622 2.203004 8.607303 3.524056 8.681206 4.524294 8.718506 5.956777 4.352984 8.038638 0.000000 5.029660 7.597272 2.743194 7.333998 2.196508 5.975602 3.485054 6.233772 3.954199 4.718335 5.364921 7.264338 2.160151 7.643525 3.435746 8.457095 1.089077 8.628153 2.196673 7.529018 2.770583 8.155185 4.281220 5.969429 8.044654 4.347384 9.392928 0.000000 6.215133 4.569948 8.272166 5.602305 10.550439 3.979254 6.244206 3.459380 5.902764 5.409102 4.635635 3.432132 7.689023 2.163555 7.114614 2.186813 8.619784 1.094779 8.350336 5.545937 9.683355 6.796891 10.081301 4.774626 2.507601 7.175379 2.530808 9.676385 0.000000 6.266633 8.433921 4.665278 8.281245 4.703257 6.248448 3.974797 5.904916 3.459103 5.410040 4.637479 7.687148 3.415602 7.111867 2.160987 8.601366 2.180853 8.351023 1.094590 8.600711 5.156478 9.546721 6.653456 4.781331 7.168430 2.503527 9.656756 2.509212 9.272319 0.000000 1.004950 3.641892 1.643492 3.724046 3.905671 3.247594 2.453674 4.436300 3.902944 1.952237 4.662786 3.899192 2.440417 5.723625 4.874671 5.285559 3.794883 6.071059 4.834247 3.488128 2.766862 3.920076 2.934988 5.741538 6.615686 5.911683 5.937723 4.293585 7.152106 5.850416 0.000000 4.180938 2.582803 6.422294 3.213837 8.439480 5.014336 6.504335 6.367602 7.581124 5.132292 7.494707 3.986460 7.135620 6.780991 8.932882 4.639044 8.524331 6.063021 9.335700 2.158992 7.205609 1.103058 6.509120 8.483246 7.870998 9.758007 4.283147 9.100989 6.729727 10.415549 4.820751 0.000000 4.004836 3.335471 5.812349 2.646770 7.597446 5.272559 6.269584 6.655083 7.455510 5.069567 7.591193 4.580309 6.666876 7.290427 8.694691 5.470382 8.000006 6.799852 8.926426 2.150173 6.404469 1.099472 5.620221 8.617994 8.358833 9.587200 5.336982 8.459577 7.574968 9.963320 4.396168 1.805873 0.000000 2.924962 2.678371 4.840917 3.128731 6.743307 4.532918 5.378872 5.990827 6.645997 4.164098 6.869558 3.982699 5.741057 6.757372 7.882874 5.060800 7.109105 6.380579 8.076476 2.135608 5.503464 1.104039 4.752987 7.936832 7.840878 8.815190 5.077058 7.572677 7.247456 9.125079 3.317887 1.778944 1.805821 0.000000 3.625933 5.784247 2.655146 5.131525 3.173102 5.916346 4.794317 7.091620 6.197285 4.647886 7.179782 6.392704 4.036298 8.381665 6.799713 7.767568 4.915594 8.675204 6.273238 5.067706 2.161019 4.863125 1.104413 8.211727 9.261801 7.884172 8.259943 4.805868 9.736848 7.051358 2.794674 5.866976 4.765432 4.185308 0.000000 4.979929 7.305651 3.338730 6.890894 2.624444 7.263365 5.758352 8.340915 7.087852 5.896455 8.236969 7.867256 4.672528 9.697973 7.423658 9.256767 5.186250 10.100211 6.619898 6.743965 2.142459 6.447529 1.099153 9.215279 10.517974 8.506377 9.792203 4.731042 11.179717 7.208847 4.033557 7.371130 6.398762 5.624281 1.798517 0.000000 3.638591 5.857540 2.646183 5.915020 3.181258 5.984152 4.828110 7.154584 6.236766 4.693732 7.231107 6.474114 4.044602 8.447628 6.826824 7.845455 4.910724 8.745799 6.281511 5.519189 2.162737 5.205159 1.104264 8.260955 9.324581 7.915614 8.342546 4.782495 9.807234 7.052490 2.791240 6.034798 5.411741 4.256542 1.784213 1.798587 0.000000 C18H14O5 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 0 296.1895999999998 AuxInfo=1/0/N:22,23,18,19,14,15,16,17,11,20,21,8,9,12,13,6,7,10,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(16,17)(19,20)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:37OOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;s1s6s7;s8s9;s2s6;s3s7;s8;s9;s12;s13;s14s16;s15s17;s2s4;s3s5;s20;s21;s11;s14;s15;s16;s17;s18;s19;s1;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3606753 0.2157596 0.1403054 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= 13861 NPrTT= 72156 LenC2= 12097 LenP2D= 38494. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 2.06D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 251 251 252 252 252 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1068.64537392003 -1068.76259434728 -0.117220427252 -1068.83117718619 -0.068582838916 -1068.31422127774 0.516955908451 -1069.09453046469 -0.780309186943 -1069.11530497866 -0.020774513970 -1069.12104859515 -0.005743616498 -1069.12182980824 -0.000781213090 -1069.12193661356 -0.000106805318 -1069.12195181301 -0.000015199452 -1069.12204518991 -0.000093376892 -1069.12204389811 0.000001291797 -1069.12204570736 -0.000001809255 -1069.12204569154 0.000000015820 -1069.12204576162 -0.000000070074 -1069.12204576606 -0.000000004441 -1069.12204576625 -0.000000000190 -1069.12204576627 -0.000000000020 -1069.12204576627 -0.000000000001 -1069.12204577 19 1.064099370636e+03 -6.213448665212e+03 2.221764788928e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=567072862. IVT= 221836 IEndB= 221836 NGot= 939524096 MDV= 381138095 LenX= 381138095 LenY= 381071090 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= 33411 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523464 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=566862115. 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.43D-14 1.00D-09 XBig12= 1.11D+03 2.37D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.43D-14 1.00D-09 XBig12= 4.19D+02 3.77D+00. 111 vectors produced by pass 2 Test12= 1.43D-14 1.00D-09 XBig12= 2.53D+00 1.15D-01. 111 vectors produced by pass 3 Test12= 1.43D-14 1.00D-09 XBig12= 8.46D-04 1.95D-03. 93 vectors produced by pass 4 Test12= 1.43D-14 1.00D-09 XBig12= 1.67D-07 3.53D-05. 19 vectors produced by pass 5 Test12= 1.43D-14 1.00D-09 XBig12= 2.94D-11 5.80D-07. 3 vectors produced by pass 6 Test12= 1.43D-14 1.00D-09 XBig12= 8.25D-15 7.88D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 559 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 236.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 338.892 -2.331 267.552 -11.768 -11.173 103.165 719.797 3.915 576.607 -39.553 -46.893 189.043 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3842.200S 2017-09-25T02:17:11.000+02:00 -18.85199 -18.80143 -18.79678 -18.78669 -18.75650 -10.06909 -10.02936 -9.99373 -9.98401 -9.97129 -9.93672 -9.93506 -9.92978 -9.92974 -9.92657 -9.91862 -9.91749 -9.91514 -9.91337 -9.90940 -9.90910 -9.90480 -9.90439 -1.04280 -1.00612 -0.98334 -0.96648 -0.93433 -0.81053 -0.78558 -0.74220 -0.73069 -0.71246 -0.69541 -0.68770 -0.67471 -0.64458 -0.61491 -0.58719 -0.58369 -0.56832 -0.53768 -0.50735 -0.50310 -0.48427 -0.46581 -0.46289 -0.45579 -0.45094 -0.43286 -0.43079 -0.42294 -0.41799 -0.41469 -0.40327 -0.40031 -0.39310 -0.38949 -0.38633 -0.37348 -0.37148 -0.36071 -0.35318 -0.35063 -0.34690 -0.34274 -0.33530 -0.33081 -0.32293 -0.31942 -0.31698 -0.30748 -0.29254 -0.27316 -0.25991 -0.25438 -0.24367 -0.23205 -0.22922 -0.22101 -0.17070 -0.09814 -0.07662 -0.05420 -0.04157 -0.03134 0.00269 0.01411 0.02264 0.06471 0.07349 0.08158 0.08839 0.10099 0.10216 0.10760 0.11714 0.12410 0.12939 0.13440 0.13766 0.13917 0.14540 0.14855 0.15099 0.15729 0.16413 0.17043 0.17512 0.18530 0.19271 0.19799 0.20384 0.21308 0.21762 0.22014 0.22253 0.23565 0.23966 0.24317 0.24636 0.25131 0.25554 0.26236 0.26779 0.26987 0.27806 0.28487 0.29220 0.29709 0.30492 0.31034 0.31484 0.32205 0.32953 0.33834 0.34103 0.35063 0.35268 0.35934 0.36119 0.36280 0.36878 0.37464 0.37868 0.38104 0.38748 0.38932 0.39121 0.39580 0.40331 0.40954 0.41902 0.42825 0.43664 0.43819 0.45685 0.47048 0.47359 0.47773 0.49093 0.49279 0.50507 0.51063 0.51955 0.52472 0.53869 0.54592 0.57102 0.57150 0.58074 0.59025 0.60546 0.61344 0.62951 0.63315 0.64991 0.65492 0.66360 0.67411 0.67922 0.69375 0.70681 0.72341 0.73632 0.74461 0.76284 0.78013 0.80625 0.82806 0.83325 0.84258 0.84777 0.85767 0.89341 0.90013 0.90349 0.91903 0.94675 0.95390 0.96237 0.98417 0.99277 0.99999 1.01099 1.02253 1.02944 1.03537 1.04580 1.06077 1.06968 1.07415 1.10347 1.13367 1.14934 1.15860 1.16929 1.17892 1.19968 1.21491 1.23170 1.25395 1.27944 1.29855 1.30955 1.32001 1.33600 1.38620 1.42900 1.45215 1.63820 1.66007 1.68631 1.74284 1.80834 22.24515 22.34214 22.39078 22.45008 22.51282 22.55770 22.57078 22.58437 22.61504 22.61942 22.62086 22.65272 22.68778 22.72171 22.75304 22.77190 22.77458 22.80055 41.47505 41.48903 41.53940 41.53995 41.57503 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 O O O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.445803 -0.283790 -0.413175 -0.210800 -0.196317 0.092579 -0.041368 0.522600 0.532463 0.064363 -0.807927 0.279798 0.338617 -0.486301 -0.477227 -0.387624 -0.366494 -0.220868 -0.231893 0.277850 0.288041 -0.757408 -0.767158 0.247870 0.247442 0.248900 0.250505 0.300067 0.231735 0.234103 0.412258 0.247569 0.239915 0.256443 0.260588 0.264660 0.255786 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O O C C C C C C C C C C C C C C C C C C -0.033544 -0.283790 -0.413175 -0.210800 -0.196317 0.092579 -0.041368 0.522600 0.532463 0.064363 -0.560057 0.279798 0.338617 -0.238859 -0.228328 -0.137119 -0.066427 0.010867 0.002210 0.277850 0.288041 -0.013480 0.013875 0.00000 -3.09617234e-01 3.06808937e-01 -6.60975529e-01 3.38892388e+02 -2.33100248e+00 2.67552146e+02 -1.17676164e+01 -1.11725535e+01 1.03164729e+02 -9.7288 -4.9759 -0.0004 0.0002 0.0007 1.5694 18.8568 32.9368 47.3689 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.8333 32.9328 47.3617 67.5468 72.4226 79.5788 92.5043 100.6820 110.8678 114.8116 152.9315 207.1640 218.4062 250.8917 258.1201 294.5278 302.8369 312.0372 331.1873 338.0991 394.5994 432.9202 457.1983 484.7179 497.2576 501.9199 519.9255 542.8143 545.4116 552.8993 570.5271 584.1291 593.7835 625.3589 637.2925 657.6377 685.6655 711.0365 733.0238 744.8400 758.8530 772.6901 804.4382 815.8717 836.6519 845.9373 885.5643 901.2385 907.8352 929.6000 978.3653 982.5670 983.2356 983.7904 1016.2051 1020.3204 1034.9635 1038.6881 1061.1042 1072.0935 1106.3751 1142.1212 1162.5261 1176.2285 1178.9948 1186.0761 1217.2561 1230.3901 1296.2419 1311.6468 1351.7142 1363.5762 1375.2339 1385.7374 1408.1878 1421.2379 1425.8353 1435.8134 1445.4969 1450.8312 1453.6239 1457.2726 1459.0140 1476.9137 1561.9650 1566.9720 1590.3999 1626.6886 1635.8358 1683.7809 1684.4031 3003.2933 3008.7153 3090.5920 3099.2804 3131.6241 3134.0610 3136.5348 3142.3251 3143.4708 3153.9183 3161.4865 3173.7775 3217.7941 3264.3996 6.9643 5.1715 4.3410 2.0929 1.9096 2.3134 2.4982 1.5322 4.8007 5.1363 8.8277 4.4299 6.9988 7.3320 5.3805 4.2358 4.1788 5.8715 4.1209 5.5258 6.0049 6.5962 5.7219 4.7133 3.6536 4.9552 5.1889 3.4725 3.3367 5.8612 5.3258 5.0256 3.9463 3.8470 6.3627 5.4608 5.6441 1.1921 2.4449 4.3268 4.2648 1.4881 2.1895 2.2149 6.4415 5.0889 1.7346 5.2596 1.4709 1.6881 1.3532 1.9363 1.4918 2.2621 4.6974 4.1766 1.6899 1.6236 4.4775 1.9044 2.7558 3.1216 2.3086 1.5450 1.5467 1.4187 1.7919 2.0816 2.2410 2.0096 5.1375 2.7338 1.2601 1.2284 2.8632 3.8267 3.2605 3.6179 1.8209 1.0566 1.0750 1.0470 1.2091 3.4061 4.8188 7.0525 4.7948 6.7561 6.3377 10.3365 10.1325 1.0375 1.0361 1.0979 1.0971 1.0876 1.0886 1.0894 1.1016 1.1000 1.0937 1.0973 1.0976 1.0939 1.0652 0.0015 0.0033 0.0057 0.0056 0.0059 0.0086 0.0126 0.0092 0.0348 0.0399 0.1216 0.1120 0.1967 0.2719 0.2112 0.2165 0.2258 0.3368 0.2663 0.3722 0.5509 0.7284 0.7047 0.6525 0.5323 0.7355 0.8264 0.6028 0.5848 1.0557 1.0214 1.0103 0.8198 0.8864 1.5225 1.3915 1.5634 0.3551 0.7740 1.4143 1.4470 0.5235 0.8348 0.8687 2.6566 2.1456 0.8015 2.5170 0.7142 0.8595 0.7631 1.1014 0.8497 1.2899 2.8580 2.5618 1.0665 1.0320 2.9703 1.2897 1.9875 2.3991 1.8382 1.2594 1.2667 1.1759 1.5644 1.8566 2.2185 2.0370 5.5306 2.9949 1.4042 1.3898 3.3452 4.5541 3.9055 4.3945 2.2417 1.3103 1.3384 1.3100 1.5164 4.3774 6.9267 10.2027 7.1454 10.5330 9.9923 17.2661 16.9379 5.5135 5.5260 6.1788 6.2090 6.2845 6.2996 6.3146 6.4089 6.4043 6.4098 6.4616 6.5142 6.6734 6.6876 0.4793 0.7593 5.3546 2.7230 3.0462 0.9661 2.0626 0.8557 1.1812 1.1808 2.0101 0.1310 5.7547 0.7467 2.2467 2.2244 0.4558 0.4813 2.6403 4.6642 4.9529 0.4166 5.8672 2.8425 0.5950 14.9291 5.4752 4.3262 1.8310 1.7442 1.0491 1.5380 2.1465 11.0787 1.9277 3.0473 13.1490 69.6311 14.3708 3.7934 19.9190 104.9408 0.4318 7.9478 75.6648 58.4569 77.7274 1.9028 5.7629 10.2621 0.8857 22.8129 5.0108 51.2447 82.9679 220.7937 22.5855 10.0490 56.1066 40.2286 47.6339 324.5592 256.4299 155.7954 137.2238 8.7256 8.4137 1.8943 3.1765 150.2078 226.4646 2.2623 44.4259 45.5272 19.6124 14.1525 1.9990 3.9718 21.9520 17.6327 37.3052 16.8260 9.6872 9.4610 31.7924 66.2699 4.6936 30.5388 56.2202 160.9494 280.9663 0.7525 3.4361 4.5057 8.3836 0.2652 0.7549 7.0700 11.5088 12.1141 27.7271 30.6205 14.3072 2.2724 518.1769 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 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