Gaussian 09 GINC-KIMIK2026 CBGUSER 000073685 EM64L-G09RevD.01 6-Jun-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 352.20979999999975 0 1 AuxInfo=1/0/N:27,24,21,18,16,17,22,23,12,9,10,11,25,26,19,20,13,14,15,8,6,7,4,5,3,2,1/E:(5,6)(7,8)(11,12)(13,14)(15,16)(17,18)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,25.1/rA:39OOO1OOOOCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s1;s8;s8;s8;s9;s2s10;s2s11;s1s3s12;s10;s11;s9;s4s13;s5s14;s12;s16;s17;s18;s6s19s22;s7s20s23;s21s24;s16;s17;s18;s21;s22;s23;s24;s27;s4;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11177.inp" -scrdir="/scratch/" chk=000073685.chk nprocshared=4 mem=7GB #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 000073685 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 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 16 16 17 17 18 18 19 20 21 21 22 22 23 23 24 24 27 8 15 13 14 15 19 36 20 37 25 38 26 39 9 10 11 12 18 13 16 14 17 15 21 19 20 22 28 23 29 24 30 25 26 27 31 25 32 26 33 27 34 35 1.4631 1.3717 1.3739 1.3739 1.2146 1.3646 0.973 1.3646 0.973 1.3619 0.973 1.3619 0.9727 1.4948 1.5159 1.5159 1.3833 1.3861 1.3995 1.4062 1.3996 1.4062 1.4549 1.3828 1.3989 1.3991 1.396 1.0872 1.396 1.0871 1.398 1.0849 1.3926 1.3925 1.3951 1.084 1.3914 1.0866 1.3915 1.0868 1.4051 1.0867 1.0866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 13 19 20 25 26 1 1 1 9 9 10 8 8 12 8 8 13 8 8 14 9 9 15 2 2 10 2 2 11 1 1 3 10 10 22 11 11 23 9 9 24 4 4 13 5 5 14 12 12 27 16 16 25 17 17 26 18 18 27 6 6 19 7 7 20 21 21 24 1 2 4 5 6 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 15 14 36 37 38 39 9 10 11 10 11 11 12 18 18 13 16 16 14 17 17 15 21 21 10 19 19 11 20 20 3 12 12 22 28 28 23 29 29 24 30 30 13 25 25 14 26 26 27 31 31 25 32 32 26 33 33 27 34 34 19 22 22 20 23 23 24 35 35 113.217 118.4946 108.3573 108.4445 108.313 109.0313 101.5962 108.17 108.1694 112.9336 112.9365 112.2724 109.7995 130.0251 120.1754 119.9868 121.6964 118.3004 119.9795 121.7011 118.3034 109.1594 122.751 128.0896 123.545 115.6657 120.7891 123.55 115.6716 120.7782 126.9348 106.2279 126.8373 120.9157 120.6365 118.4467 120.9185 120.6241 118.4564 118.3928 121.2448 120.3624 120.2558 119.5956 120.1483 120.2159 119.63 120.1538 117.4086 121.8126 120.7788 120.0268 119.5648 120.4079 120.0264 119.1647 120.8084 120.6966 119.7241 119.5793 120.7278 119.4548 119.8174 120.6991 119.4832 119.8177 120.5756 119.8238 119.6006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 15 15 15 8 8 14 14 13 13 36 36 37 37 38 38 39 39 1 1 10 10 11 11 1 1 9 9 11 11 1 1 9 9 10 10 8 8 18 18 8 8 12 12 8 8 16 16 8 8 13 13 8 8 17 17 8 8 14 14 9 9 21 21 9 9 15 15 2 2 10 10 2 2 11 11 10 10 28 28 11 11 29 29 9 9 30 30 4 4 13 13 5 5 14 14 12 12 31 31 16 16 32 32 17 17 33 33 18 18 34 34 1 1 1 1 1 2 2 2 2 4 4 5 5 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 8 8 8 15 15 13 13 14 14 19 19 20 20 25 25 26 26 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 18 18 18 18 13 13 13 13 16 16 16 16 14 14 14 14 17 17 17 17 15 15 15 15 21 21 21 21 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 25 25 25 25 26 26 26 26 27 27 27 27 9 10 11 3 12 10 19 11 20 13 25 14 26 19 22 20 23 12 18 12 18 12 18 13 16 13 16 13 16 14 17 14 17 14 17 15 21 15 21 24 30 24 30 2 19 2 19 22 28 22 28 2 20 2 20 23 29 23 29 1 3 1 3 27 31 27 31 4 25 4 25 5 26 5 26 25 32 25 32 26 33 26 33 27 34 27 34 6 22 6 22 7 23 7 23 24 35 24 35 6 19 6 19 7 20 7 20 21 35 21 35 0.0139 119.0924 -119.0676 179.9746 -0.0243 -10.393 169.7665 10.4204 -169.7394 0.1339 179.9036 179.9326 0.1336 0.0142 179.9931 -179.9894 -0.0464 0.0027 179.9866 -115.6222 64.3616 115.6283 -64.3879 132.0463 -49.4509 -116.3254 62.1775 12.7665 -168.7306 -132.0213 49.459 116.3492 -62.1706 -12.7412 168.739 -0.0171 179.9832 179.9972 -0.0025 -179.9855 0.0153 -0.0031 179.9977 -1.7953 178.0372 179.6514 -0.516 -178.3515 1.2675 0.1757 179.7947 1.7431 -178.0893 -179.6873 0.4803 178.3896 -1.2432 -0.1541 -179.7869 0.0252 -179.9736 -179.9751 0.026 -0.0023 -179.9961 179.9981 0.0043 0.1241 -179.6444 -179.7211 0.5104 -0.1272 179.6707 179.7178 -0.4843 0.1738 179.9361 -179.4533 0.309 -0.1718 -179.926 179.4689 -0.2853 0.0134 -179.9968 -179.9874 0.0024 0.0578 -179.921 179.8278 -0.151 -0.1087 179.9485 -179.9078 0.1493 0.0126 179.9975 -179.9935 -0.0087 179.8339 -0.1871 0.0736 -179.9473 -179.7687 0.1748 -0.0186 179.9249 -0.0185 179.9966 179.9917 0.0068 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 233 234 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 39 39 39 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= 17391 NPrTT= 91554 LenC2= 14985 LenP2D= 47819. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 2.39D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 233 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00171 0.01106 0.01349 0.01485 0.01626 0.01725 0.01733 0.01799 0.01906 0.02005 0.02052 0.02062 0.02069 0.02081 0.02096 0.02101 0.02108 0.02120 0.02140 0.02147 0.02153 0.02157 0.02170 0.02173 0.02178 0.02185 0.02192 0.02195 0.02198 0.02203 0.02220 0.02239 0.02262 0.04621 0.04730 0.07737 0.12625 0.13125 0.15310 0.15912 0.15987 0.15997 0.15999 0.16000 0.16000 0.16002 0.16004 0.16034 0.16141 0.17405 0.19621 0.20135 0.22017 0.22485 0.22651 0.22807 0.23533 0.24536 0.24583 0.24729 0.24751 0.24966 0.24991 0.25016 0.25051 0.25100 0.25214 0.25385 0.27865 0.30262 0.30409 0.31238 0.32857 0.35148 0.35184 0.35188 0.35199 0.35216 0.35246 0.35432 0.35538 0.37792 0.39217 0.41204 0.41855 0.41937 0.42100 0.42930 0.43788 0.44790 0.45429 0.45607 0.46032 0.46077 0.46268 0.46460 0.46890 0.47216 0.47512 0.47905 0.49084 0.49649 0.51762 0.52156 0.52381 0.52702 0.52768 0.52804 0.52849 0.57022 0.94582 RFO step: Lambda=-1.10771909D-07. 1 2 0.00080900 0.00000034 0.00000270 0.00000269 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 2.95978 2.68053 2.66286 2.65001 2.35319 2.65183 1.87494 2.63524 1.87851 2.63558 1.87778 2.66734 1.86405 2.88657 2.86030 2.87416 2.66120 2.65784 2.66486 2.68303 2.67936 2.67730 2.81636 2.66351 2.65918 2.66925 2.65917 2.06789 2.65952 2.06697 2.67591 2.06905 2.66776 2.67121 2.66989 2.06886 2.67203 2.06551 2.66509 2.07111 2.68499 2.07040 2.06965 1.92409 2.04812 1.92110 1.89022 1.90611 1.95894 1.77457 1.86905 1.85339 1.99093 1.99336 1.96200 1.92994 2.24865 2.10457 2.09400 2.14000 2.04732 2.10928 2.10966 2.06196 1.91629 2.12775 2.23914 2.16849 1.98185 2.13277 2.14539 2.01608 2.12169 2.14045 1.87988 2.26285 2.12033 2.08017 2.08262 2.11929 2.07901 2.08478 2.06138 2.11224 2.10956 2.14674 2.05008 2.08637 2.09581 2.11696 2.07041 2.05630 2.09771 2.12917 2.09366 2.12029 2.06921 2.07871 2.10088 2.10357 2.11442 2.08568 2.08308 2.09975 2.09751 2.08591 1.97786 2.19102 2.11427 2.10195 2.09482 2.08641 0.00022 2.09377 -2.08964 3.13791 -0.00212 0.12286 -3.00488 -0.11897 3.01515 -0.00147 -3.13990 3.12678 -0.01827 -0.01336 3.13447 3.10180 -0.04908 0.00190 3.13676 -2.00339 1.13146 1.98981 -1.15852 1.76940 -1.30480 -2.56482 0.64416 -0.25963 2.94935 -1.77416 1.29358 2.56823 -0.64721 0.26425 -2.95119 -0.00331 3.13670 -3.13881 0.00120 -3.13591 0.00208 -0.00164 3.13635 0.07910 -3.07749 -3.12636 0.00023 3.07354 -0.05574 -0.00236 -3.13164 -0.08459 3.06491 3.12888 -0.00480 -3.06428 0.06241 0.00542 3.13210 0.00339 -3.13649 -3.13650 0.00681 0.00008 -3.13964 3.13979 0.00006 -0.00579 3.13257 -3.13386 0.00450 0.00211 -3.13611 3.13634 -0.00188 -0.00026 -3.13451 3.12900 -0.00524 0.00068 3.13465 -3.12596 0.00801 0.00085 3.13997 -3.13715 0.00197 -0.00394 3.13145 3.14070 -0.00709 0.00281 -3.12995 3.14099 0.00823 -0.00088 -3.14010 3.13881 -0.00041 3.14044 0.00504 -0.00829 3.13950 -3.13929 -0.00766 0.00994 3.14156 0.00041 3.13964 -3.13870 0.00053 0.00016 -0.00005 0.00000 0.00000 -0.00002 -0.00003 -0.00003 -0.00004 -0.00002 -0.00004 -0.00002 0.00000 -0.00001 -0.00004 -0.00002 -0.00003 -0.00002 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00003 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00002 -0.00004 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 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0.00002 0.00002 -0.00008 0.00000 -0.00028 -0.00020 0.00013 -0.00026 0.00033 -0.00006 0.00010 0.00002 0.00027 0.00019 -0.00010 0.00031 -0.00026 0.00015 0.00001 0.00002 0.00001 0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00014 0.00010 0.00006 0.00003 -0.00012 -0.00013 -0.00004 -0.00006 -0.00029 -0.00014 0.00011 0.00026 0.00020 0.00008 -0.00021 -0.00033 -0.00001 -0.00001 -0.00001 -0.00002 -0.00012 -0.00001 -0.00008 0.00003 0.00013 -0.00002 0.00014 -0.00001 0.00002 0.00000 0.00002 0.00000 0.00021 0.00010 0.00006 -0.00005 -0.00023 -0.00006 -0.00012 0.00006 -0.00001 0.00001 0.00000 0.00001 0.00060 -0.00032 0.00010 0.00008 0.00007 0.00000 -0.00003 -0.00003 0.00001 -0.00002 0.00000 0.00007 -0.00001 0.00001 -0.00012 -0.00013 -0.00002 -0.00005 0.00000 0.00000 0.00003 -0.00005 -0.00001 0.00002 -0.00004 -0.00006 0.00000 0.00000 0.00005 0.00000 0.00001 0.00000 0.00001 0.00003 -0.00001 0.00000 -0.00003 -0.00002 -0.00009 -0.00002 -0.00001 0.00000 -0.00001 -0.00008 -0.00005 -0.00005 0.00005 0.00001 -0.00013 -0.00012 -0.00013 -0.00012 0.00010 0.00007 0.00012 0.00005 -0.00005 0.00000 0.00012 -0.00008 -0.00004 0.00008 -0.00007 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00001 0.00007 -0.00008 0.00002 0.00009 0.00014 -0.00023 0.00004 -0.00002 -0.00002 0.00002 0.00003 -0.00005 0.00002 0.00002 -0.00004 0.00003 -0.00005 0.00002 0.00015 -0.00009 -0.00006 0.00001 -0.00003 0.00002 -0.00002 -0.00004 0.00006 -0.00007 -0.00007 0.00014 -0.00001 0.00000 0.00001 -0.00003 0.00005 -0.00001 -0.00008 -0.00001 0.00009 -0.00001 0.00002 -0.00001 -0.00006 -0.00005 -0.00004 -0.00015 0.00009 -0.00074 -0.00082 0.00069 0.00077 0.00019 0.00020 -0.00003 -0.00003 -0.00012 -0.00023 0.00129 0.00153 0.00000 0.00001 0.00018 0.00018 -0.00017 -0.00017 0.00092 0.00095 0.00075 0.00079 0.00107 0.00111 -0.00097 -0.00092 -0.00079 -0.00074 -0.00113 -0.00108 0.00005 0.00002 0.00004 0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00020 -0.00011 -0.00023 -0.00015 0.00024 -0.00007 0.00026 -0.00004 0.00029 0.00021 0.00024 0.00016 -0.00025 0.00006 -0.00020 0.00011 -0.00009 0.00017 -0.00006 0.00020 -0.00003 -0.00001 -0.00006 -0.00004 0.00007 0.00006 0.00000 -0.00002 -0.00011 -0.00011 -0.00003 -0.00003 -0.00022 -0.00013 0.00009 0.00018 0.00010 0.00005 -0.00021 -0.00026 -0.00001 0.00000 -0.00002 -0.00002 -0.00005 0.00006 -0.00004 0.00007 0.00016 -0.00007 0.00016 -0.00007 0.00002 0.00001 0.00000 -0.00001 0.00016 0.00005 0.00007 -0.00004 -0.00023 0.00003 -0.00017 0.00009 0.00000 0.00001 0.00000 0.00000 2.96037 2.68022 2.66296 2.65009 2.35326 2.65183 1.87490 2.63520 1.87852 2.63556 1.87778 2.66741 1.86404 2.88658 2.86018 2.87403 2.66118 2.65779 2.66485 2.68302 2.67939 2.67725 2.81635 2.66353 2.65915 2.66919 2.65917 2.06789 2.65957 2.06697 2.67592 2.06905 2.66777 2.67123 2.66988 2.06886 2.67199 2.06549 2.66500 2.07108 2.68498 2.07040 2.06964 1.92401 2.04807 1.92105 1.89026 1.90613 1.95881 1.77445 1.86893 1.85327 1.99104 1.99344 1.96212 1.92999 2.24860 2.10457 2.09412 2.13992 2.04728 2.10936 2.10959 2.06196 1.91630 2.12774 2.23915 2.16851 1.98182 2.13278 2.14546 2.01600 2.12171 2.14054 1.88002 2.26263 2.12037 2.08015 2.08260 2.11931 2.07905 2.08474 2.06140 2.11226 2.10952 2.14677 2.05003 2.08639 2.09597 2.11687 2.07035 2.05631 2.09768 2.12920 2.09364 2.12024 2.06927 2.07864 2.10080 2.10371 2.11441 2.08567 2.08310 2.09972 2.09756 2.08589 1.97778 2.19100 2.11437 2.10194 2.09484 2.08641 0.00016 2.09372 -2.08967 3.13776 -0.00203 0.12212 -3.00570 -0.11829 3.01592 -0.00128 -3.13969 3.12675 -0.01831 -0.01349 3.13424 3.10309 -0.04755 0.00191 3.13677 -2.00322 1.13165 1.98964 -1.15869 1.77032 -1.30385 -2.56407 0.64495 -0.25856 2.95045 -1.77513 1.29266 2.56744 -0.64796 0.26313 -2.95227 -0.00326 3.13673 -3.13877 0.00122 -3.13592 0.00209 -0.00164 3.13636 0.07891 -3.07760 -3.12659 0.00008 3.07378 -0.05581 -0.00210 -3.13168 -0.08431 3.06512 3.12913 -0.00464 -3.06452 0.06247 0.00522 3.13221 0.00331 -3.13632 -3.13655 0.00701 0.00006 -3.13965 3.13973 0.00002 -0.00572 3.13263 -3.13386 0.00449 0.00200 -3.13622 3.13631 -0.00191 -0.00048 -3.13463 3.12909 -0.00507 0.00078 3.13470 -3.12617 0.00775 0.00085 3.13996 -3.13717 0.00195 -0.00400 3.13151 3.14066 -0.00702 0.00298 -3.13002 3.14116 0.00816 -0.00086 -3.14008 3.13881 -0.00042 3.14060 0.00509 -0.00822 3.13946 -3.13952 -0.00763 0.00976 -3.14154 0.00041 3.13965 -3.13871 0.00053 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000159 0.000015 0.004068 0.000809 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.644382e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 16 16 17 17 18 18 19 20 21 21 22 22 23 23 24 24 27 8 15 13 14 15 19 36 20 37 25 38 26 39 9 10 11 12 18 13 16 14 17 15 21 19 20 22 28 23 29 24 30 25 26 27 31 25 32 26 33 27 34 35 1.5662 1.4185 1.4091 1.4023 1.2453 1.4033 0.9922 1.3945 0.9941 1.3947 0.9937 1.4115 0.9864 1.5275 1.5136 1.5209 1.4082 1.4065 1.4102 1.4198 1.4179 1.4168 1.4904 1.4095 1.4072 1.4125 1.4072 1.0943 1.4074 1.0938 1.416 1.0949 1.4117 1.4135 1.4128 1.0948 1.414 1.093 1.4103 1.096 1.4208 1.0956 1.0952 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 13 19 20 25 26 1 1 1 9 9 10 8 8 12 8 8 13 8 8 14 9 9 15 2 2 10 2 2 11 1 1 3 10 10 22 11 11 23 9 9 24 4 4 13 5 5 14 12 12 27 16 16 25 17 17 26 18 18 27 6 6 19 7 7 20 21 21 24 1 2 4 5 6 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 15 14 36 37 38 39 9 10 11 10 11 11 12 18 18 13 16 16 14 17 17 15 21 21 10 19 19 11 20 20 3 12 12 22 28 28 23 29 29 24 30 30 13 25 25 14 26 26 27 31 31 25 32 32 26 33 33 27 34 34 19 22 22 20 23 23 24 35 35 110.2423 117.3484 110.0707 108.3014 109.2122 112.2388 101.6755 107.0888 106.1914 114.0721 114.2113 112.4142 110.5775 128.8384 120.583 119.9773 122.6131 117.3028 120.8529 120.8747 118.1418 109.7954 121.911 128.2935 124.2451 113.5515 122.1986 122.922 115.5128 121.5637 122.6389 107.709 129.652 121.4859 119.1849 119.3255 121.4265 119.1187 119.4494 118.1083 121.0223 120.869 122.999 117.4607 119.54 120.0813 121.2928 118.6256 117.8172 120.1902 121.9926 119.9579 121.4835 118.5572 119.1013 120.3714 120.5258 121.1474 119.5006 119.3519 120.3067 120.1787 119.5137 113.323 125.5361 121.1388 120.4331 120.0242 119.5426 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 15 15 15 8 8 14 14 13 13 36 36 37 37 38 38 39 39 1 1 10 10 11 11 1 1 9 9 11 11 1 1 9 9 10 10 8 8 18 18 8 8 12 12 8 8 16 16 8 8 13 13 8 8 17 17 8 8 14 14 9 9 21 21 9 9 15 15 2 2 10 10 2 2 11 11 10 10 28 28 11 11 29 29 9 9 30 30 4 4 13 13 5 5 14 14 12 12 31 31 16 16 32 32 17 17 33 33 18 18 34 1 1 1 1 1 2 2 2 2 4 4 5 5 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 8 8 8 15 15 13 13 14 14 19 19 20 20 25 25 26 26 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 18 18 18 18 13 13 13 13 16 16 16 16 14 14 14 14 17 17 17 17 15 15 15 15 21 21 21 21 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 25 25 25 25 26 26 26 26 27 27 27 9 10 11 3 12 10 19 11 20 13 25 14 26 19 22 20 23 12 18 12 18 12 18 13 16 13 16 13 16 14 17 14 17 14 17 15 21 15 21 24 30 24 30 2 19 2 19 22 28 22 28 2 20 2 20 23 29 23 29 1 3 1 3 27 31 27 31 4 25 4 25 5 26 5 26 25 32 25 32 26 33 26 33 27 34 27 34 6 22 6 22 7 23 7 23 24 35 24 35 6 19 6 19 7 20 7 20 21 35 21 0.0127 119.9643 -119.7274 179.789 -0.1214 7.0396 -172.1669 -6.8167 172.7554 -0.0842 -179.9027 179.1514 -1.047 -0.7657 179.5919 177.72 -2.8121 0.1091 179.7232 -114.7859 64.8281 114.0077 -66.3782 101.3794 -74.7597 -146.9531 36.9078 -14.8758 168.9852 -101.6518 74.1167 147.1489 -37.0826 15.1407 -169.0909 -0.1897 179.7199 -179.8406 0.069 -179.6743 0.1193 -0.094 179.6996 4.5323 -176.3272 -179.1273 0.0132 176.101 -3.1934 -0.1354 -179.4298 -4.8469 175.6064 179.2717 -0.275 -175.57 3.5757 0.3104 179.4562 0.1943 -179.7077 -179.7079 0.3901 0.0048 -179.8882 179.8965 0.0034 -0.3319 179.4829 -179.5568 0.2581 0.1208 -179.6861 179.6992 -0.1076 -0.0149 -179.5939 179.2785 -0.3005 0.0389 179.6021 -179.1041 0.4591 0.0488 179.9068 -179.7452 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 352.20979999999975 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13234 0.85924 0.94439 0.92426 1.04634 1.25982 1.13653 0.17088 0.44702 0.29606 1.13213 0.85953 0.93220 0.89343 1.23165 0.99016 1.27673 0.37689 0.14894 0.44156 1.13247 0.85919 0.97556 0.83890 1.17895 1.01978 1.20117 0.32820 0.35678 0.30224 1.13218 0.85959 0.93882 0.88591 1.07348 1.13155 1.29307 0.30776 0.33175 0.49943 1.13223 0.85950 0.94650 0.88408 1.04237 1.14955 1.29279 0.27286 0.33409 0.49944 1.13224 0.85948 0.94788 0.88566 1.05570 1.13690 1.29085 0.23617 0.36571 0.49455 1.13217 0.85959 0.93856 0.88280 1.19632 0.99178 1.31120 0.41549 0.20499 0.51413 1.17433 0.81351 0.73470 0.65272 0.89612 0.92756 0.74993 -0.05544 0.20119 0.04622 1.17429 0.81363 0.75598 0.38773 0.91408 0.77523 0.94610 -0.22179 0.18494 -0.12433 1.17420 0.81386 0.74115 0.36094 0.88589 0.90594 0.85906 -0.31608 -0.13204 0.18530 1.17422 0.81385 0.74318 0.36252 0.88727 0.90897 0.85043 -0.29964 -0.12575 0.18818 1.17422 0.81376 0.75314 0.43443 0.94863 0.80750 0.91771 -0.12850 0.24379 0.01800 1.17421 0.81377 0.75805 0.32604 0.92941 0.79511 0.88622 0.15816 0.00387 0.20860 1.17424 0.81376 0.76351 0.31267 0.92891 0.79442 0.87861 0.16046 0.00156 0.19276 1.17446 0.81380 0.80208 0.17942 0.81868 0.75890 0.94092 0.13751 0.14988 0.12968 1.17431 0.81400 0.74752 0.56348 0.93852 0.90925 0.79278 0.20722 0.01780 0.22101 1.17430 0.81399 0.74748 0.56209 0.93951 0.90755 0.79370 0.20133 0.05128 0.21236 1.17432 0.81395 0.75198 0.54117 0.94821 0.76501 0.93164 0.16735 0.21864 0.09243 1.17418 0.81390 0.75901 0.28289 0.78045 0.96252 0.88133 0.05452 0.10150 0.20166 1.17421 0.81389 0.76391 0.27900 0.78829 0.95543 0.87131 0.04175 0.06512 0.18942 1.17434 0.81395 0.75441 0.55005 0.95522 0.74276 0.93735 0.15887 0.20925 0.08399 1.17428 0.81407 0.74648 0.53413 0.89658 0.95030 0.80937 0.06116 0.13177 0.23496 1.17425 0.81408 0.74120 0.54499 0.89920 0.93747 0.82917 0.04458 0.19675 0.25444 1.17440 0.81408 0.75935 0.51498 0.91914 0.74233 0.95218 -0.04858 0.23602 0.15419 1.17430 0.81391 0.77189 0.29259 0.91689 0.82201 0.85388 -0.01590 0.06002 0.17249 1.17425 0.81393 0.76647 0.28962 0.90629 0.82885 0.87052 0.00906 -0.01822 0.18336 1.17438 0.81411 0.75641 0.52547 0.94112 0.75410 0.92634 0.09823 0.23998 -0.00477 0.51795 0.23353 0.51735 0.23280 0.51863 0.22795 0.51604 0.20659 0.51348 0.22779 0.51706 0.25646 0.51878 0.24242 0.51895 0.23990 0.47559 0.11974 0.48347 0.12789 0.48484 0.13309 0.48492 0.13424 0.7957 -5.2566 -4.7479 7.1279 -146.7861 -132.7983 -161.5114 -6.5133 13.4439 -3.0285 0.2459 14.2336 -14.4795 -6.5133 13.4439 -3.0285 5.5445 -203.7782 -55.1943 21.1456 0.9201 -64.1134 17.2658 1.3650 27.3121 -6.1849 -4882.8738 -4273.2735 -1198.6090 16.0077 199.7022 -271.3576 -95.6791 159.7044 3.2071 -1618.0756 -1140.7048 -1059.9441 -5.9938 -63.5209 -1.9316 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 352.20979999999975 AuxInfo=1/0/N:27,24,21,18,16,17,22,23,12,9,10,11,25,26,19,20,13,14,15,8,6,7,4,5,3,2,1/E:(5,6)(7,8)(11,12)(13,14)(15,16)(17,18)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,25.1/rA:39OOO1OOOOCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s1;s8;s8;s8;s9;s2s10;s2s11;s1s3s12;s10;s11;s9;s4s13;s5s14;s12;s16;s17;s18;s6s19s22;s7s20s23;s21s24;s16;s17;s18;s21;s22;s23;s24;s27;s4;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.803071 0.000000 2.338393 6.138116 0.000000 5.720570 2.736912 7.905348 0.000000 5.688483 2.716110 7.860220 4.587002 0.000000 6.348701 4.789012 8.097238 2.762938 7.162325 0.000000 6.316338 4.737932 8.049860 7.117251 2.698724 9.487740 0.000000 1.566247 2.964652 3.642576 5.001041 4.986843 5.760958 5.756304 0.000000 2.398900 4.336525 3.583821 6.217832 6.205286 6.582208 6.591515 1.527507 0.000000 2.477378 2.492123 4.559663 3.763108 5.060602 4.249525 6.468380 1.513607 2.551546 0.000000 2.468787 2.477518 4.545693 5.065614 3.738237 6.483543 4.238465 1.520939 2.559701 2.521873 0.000000 2.349328 5.378596 2.477976 7.235576 7.212552 7.397730 7.394522 2.414239 1.408246 3.484893 3.486107 0.000000 3.410166 1.409124 5.661573 2.469877 4.119402 3.713357 6.011572 2.532314 3.790257 1.410181 2.824677 4.801481 0.000000 3.419314 1.402325 5.662670 4.132325 2.431955 6.055607 3.667285 2.556442 3.812394 2.851869 1.417855 4.817220 2.401612 0.000000 1.418476 5.140335 1.245254 6.994089 6.958904 7.285696 7.255928 2.450013 2.371893 3.470852 3.462437 1.490356 4.640113 4.647873 0.000000 3.198872 3.746320 4.770492 4.214696 6.403941 3.717469 7.880341 2.573578 3.021400 1.419796 3.857563 3.700247 2.416855 4.265137 3.808197 0.000000 3.153981 3.741614 4.702614 6.415573 4.220270 7.889774 3.762244 2.555780 2.996459 3.841781 1.416764 3.656644 4.237544 2.431547 3.750610 5.079143 0.000000 3.787786 4.947293 4.863755 6.664109 6.667623 6.925768 6.965586 2.646897 1.406470 3.314268 3.332766 2.444745 4.411910 4.440866 3.706437 3.608708 3.611051 0.000000 4.590838 2.355928 6.713766 1.403290 4.838728 2.434178 7.072001 3.841582 4.970625 2.466482 4.225626 5.944659 1.407179 3.638751 5.769933 2.812145 5.633603 5.464792 0.000000 4.587132 2.380754 6.689763 4.882087 1.394508 7.149348 2.360144 3.861904 4.986343 4.260752 2.470247 5.946039 3.663670 1.412504 5.758657 5.669161 2.825826 5.496048 4.723608 0.000000 3.721918 6.712461 3.161863 8.499721 8.480410 8.436092 8.446472 3.759723 2.463368 4.739634 4.744615 1.409470 6.094298 6.111833 2.609832 4.726255 4.689464 2.868922 7.175658 7.178599 0.000000 4.430525 4.206248 5.970287 3.704189 6.904297 2.434579 8.729867 3.865527 4.403766 2.466356 4.980006 5.084681 2.802089 5.075617 5.114436 1.407172 6.295365 4.831151 2.441103 6.418039 6.042545 0.000000 4.384570 4.220001 5.883944 6.939225 3.738227 8.770165 2.509035 3.855304 4.380758 4.980253 2.463154 5.034573 5.070159 2.819745 5.047666 6.306012 1.407358 4.837001 6.400918 2.459434 5.993750 7.426145 0.000000 4.748953 6.358737 5.235984 8.008269 8.011292 8.014407 8.062253 3.890780 2.420734 4.596358 4.613687 2.790357 5.777341 5.804714 4.265824 4.635415 4.634024 1.416032 6.770654 6.797543 2.459379 5.815260 5.812717 0.000000 5.010760 3.668640 6.847429 2.406086 6.235072 1.394687 8.379366 4.366490 5.221588 2.854840 5.132553 6.064095 2.435559 4.828846 5.969264 2.442670 6.532868 5.643974 1.411717 6.025514 7.156030 1.413975 7.471662 6.790654 0.000000 4.962658 3.679374 6.765492 6.273254 2.447545 8.435581 1.411496 4.350812 5.196939 5.134087 2.832071 6.016442 4.827853 2.430304 5.905377 6.539749 2.429044 5.645155 6.009374 1.413542 7.109874 7.466139 1.410305 6.785131 7.243378 0.000000 4.727898 7.118851 4.549030 8.830359 8.822473 8.704839 8.737983 4.325426 2.813698 5.182189 5.193849 2.416874 6.494635 6.517312 3.847982 5.112842 5.093717 2.470879 7.523576 7.537782 1.412844 6.354923 6.327170 1.420835 7.466459 7.438880 0.000000 3.210018 4.653021 4.283401 5.308770 7.225956 4.596171 8.438496 2.788237 2.720058 2.174508 4.250237 3.096107 3.411500 4.945330 3.388625 1.094280 5.277639 3.290287 3.906371 6.350067 3.914181 2.164698 6.609503 4.046817 3.430250 7.052905 4.317346 0.000000 3.148029 4.638594 4.193301 7.222838 5.314030 8.418765 4.664683 2.752726 2.671612 4.212345 2.170663 3.024717 4.899991 3.423171 3.306319 5.258189 1.093792 3.276191 6.299979 3.919576 3.854112 6.583279 2.165802 4.031149 7.032458 3.419812 4.280794 5.228067 0.000000 4.346974 4.581166 5.764225 6.175603 6.194213 6.590541 6.649533 2.939469 2.182712 3.309039 3.335233 3.441873 4.131790 4.167174 4.553693 3.714893 3.741734 1.094894 5.094656 5.143373 3.963808 4.757920 4.796375 2.189725 5.366485 5.397443 3.465006 3.665820 3.678899 0.000000 4.220462 7.550034 2.993317 9.322225 9.298002 9.170511 9.174301 4.587925 3.449749 5.568736 5.571357 2.176491 6.928314 6.943294 2.892210 5.484297 5.442008 3.963464 7.989292 7.986040 1.094791 6.759818 6.700452 3.463520 7.918364 7.862483 2.198563 4.610835 4.546884 5.058341 0.000000 5.207158 5.298044 6.440183 4.565960 7.992692 2.649011 9.806607 4.757021 5.076485 3.462340 5.976264 5.603132 3.894958 6.153095 5.690280 2.186629 7.244819 5.411957 3.422999 7.504361 6.385185 1.093020 8.427744 6.203298 2.161396 8.528536 6.649024 2.514051 7.437911 5.405709 7.023022 0.000000 5.140544 5.315791 6.314600 8.032856 4.626403 9.841324 2.794878 4.731367 5.028933 5.964073 3.454409 5.518996 6.143853 3.915722 5.590660 7.241452 2.177512 5.396743 7.486169 3.452306 6.296876 8.417737 1.095982 6.174528 8.529507 2.181813 6.586019 7.446126 2.499279 5.431771 6.919702 9.391823 0.000000 5.791205 7.024109 6.325542 8.553977 8.566739 8.505044 8.571460 4.807204 3.416026 5.383650 5.405031 3.885917 6.464965 6.495323 5.360353 5.372023 5.384164 2.175649 7.371896 7.407282 3.445328 6.424081 6.438887 1.095611 7.357946 7.368352 2.178353 4.829827 4.831746 2.517350 4.364637 6.750762 6.744233 0.000000 5.759391 8.205334 5.308520 9.873445 9.867560 9.623634 9.664490 5.419806 3.908760 6.248305 6.261107 3.416766 7.566622 7.589864 4.770757 6.085273 6.069215 3.455395 8.558481 8.573237 2.178096 7.266669 7.240200 2.180093 8.429911 8.403468 1.095210 5.224763 5.194351 4.360405 2.540956 7.458932 7.395811 2.497890 0.000000 5.671054 2.243372 7.936849 0.992173 3.661089 3.747563 6.259671 4.937515 6.241045 3.926853 4.708539 7.291626 2.522414 3.579094 7.014597 4.671450 5.973075 6.712421 1.977183 4.109866 8.599477 4.415403 6.323677 8.103853 3.241503 5.520667 8.946573 5.751673 6.873740 6.195941 9.434206 5.364515 7.405958 8.660657 10.012183 0.000000 6.430945 3.697826 8.506821 5.519412 0.994066 8.134100 2.153702 5.778202 6.923276 5.985313 4.419991 7.894261 5.100372 3.243766 7.646267 7.350108 4.635274 7.344404 5.828186 1.950235 9.119696 7.888830 3.860029 8.638033 7.225858 2.455196 9.441795 8.136468 5.710935 6.869187 9.918268 8.977976 4.571577 9.159187 10.459913 4.568638 0.000000 6.771030 4.683878 8.658576 2.235025 6.807737 0.993680 9.276737 6.154542 7.113266 4.672386 6.670992 8.001887 3.850041 6.036770 7.831764 4.403166 8.078598 7.466130 2.450211 6.984735 9.113861 3.253516 8.824782 8.637243 1.960776 8.334250 9.390886 5.369560 8.715320 7.046025 9.875745 3.613542 9.913441 9.118679 10.344951 3.213932 7.747893 0.000000 6.748694 5.595796 8.277082 8.055219 3.683488 10.360903 0.986411 6.261650 6.944789 7.131575 4.757284 7.645376 6.810045 4.421599 7.545888 8.531244 4.004043 7.284195 7.937212 3.222339 8.592641 9.468182 2.615538 8.261661 9.209613 2.004799 8.865102 9.000607 4.743254 7.038770 9.268114 10.530277 2.489446 8.747250 9.729267 7.216913 3.111317 10.191102 0.000000 0.2104229 0.1893649 0.1174605 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= 283 284 284 284 284 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 17391 NPrTT= 91554 LenC2= 14882 LenP2D= 47222. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 2.64D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 280 281 281 282 283 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1293.87643724294 -1293.83156657967 0.044870663275 -1294.12118429709 -0.289617717423 -1294.14398389839 -0.022799601293 -1294.27662627989 -0.132642381506 -1294.28364409894 -0.007017819046 -1294.28546563881 -0.001821539875 -1294.28572444594 -0.000258807123 -1294.28574452202 -0.000020076083 -1294.28557291996 0.000171602058 -1294.28558613782 -0.000013217860 -1294.28558371880 0.000002419023 -1294.28558657463 -0.000002855828 -1294.28558665729 -0.000000082660 -1294.28558666044 -0.000000003152 -1294.28558666056 -0.000000000120 -1294.28558666058 -0.000000000021 -1294.28558666064 -0.000000000059 -1294.28558666 18 1.290276855509e+03 -7.931980379300e+03 2.894637078602e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281464 IEndB= 281464 NGot= 939524096 MDV= 939346003 LenX= 939346003 LenY= 939259126 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. 3.13047179e-01 -2.06809632e+00 -1.86795697e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.022353893 -0.000816753 0.044492775 0.023517282 -0.000463829 -0.010082669 -0.023584975 -0.000185572 0.045292611 0.023921570 0.016101181 -0.005808562 0.019275999 0.017650050 -0.007550152 0.003468866 0.022620057 0.001113361 0.034821958 -0.011100195 -0.009541441 0.013709048 0.001370545 -0.003295891 0.000134563 -0.000381557 -0.015340908 -0.002664210 -0.005911344 -0.000822527 -0.002670790 0.004048052 -0.000612981 -0.005491835 0.000023510 -0.000783369 -0.019806685 0.016126577 0.007477168 -0.004211500 -0.011435059 0.002520599 -0.003867014 0.000162968 -0.029509446 -0.004198538 -0.000159091 -0.000421556 -0.006396581 -0.000158840 0.000467239 0.010654744 -0.000118684 -0.009304908 -0.014160348 -0.011805408 0.002901011 0.000916936 -0.005485437 -0.000005049 -0.014119745 0.000019383 -0.002808589 -0.014523577 0.002511278 0.004739553 -0.015288762 0.005942177 0.004134699 -0.001849242 -0.000019105 -0.007842815 -0.007242523 -0.002991976 0.001649370 -0.029219282 0.009918931 0.007375996 -0.009076993 -0.000090583 -0.007680028 -0.004411483 -0.001950619 0.001891448 -0.004459549 0.002389168 0.001865533 0.006375089 0.000127830 -0.003830699 -0.004688949 0.000058042 0.006092852 0.001515315 0.005334269 0.000232385 -0.002076832 -0.006982905 0.001471356 -0.000213977 0.000061568 -0.005925036 -0.005073435 0.000047803 -0.003350500 0.010178440 -0.016310977 -0.004035953 0.011044472 -0.014744564 -0.001630337 0.019031830 0.000458491 -0.005617587 -0.001623179 -0.013859383 0.002083048 0.045292611 0.011650238 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1294.31314854018 -1294.31317457839 -0.000026038206 -1294.31317218351 0.000002394881 -1294.31324559106 -0.000073407550 -1294.31325109460 -0.000005503538 -1294.31324475971 0.000006334884 -1294.31325178686 -0.000007027151 -1294.31325208510 -0.000000298234 -1294.31325208633 -0.000000001228 -1294.31325208648 -0.000000000155 -1294.31325208648 -0.000000000003 -1294.31325208659 -0.000000000104 -1294.31325209 12 1.288415250340e+03 -7.848808215488e+03 2.854461402158e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281464 IEndB= 281464 NGot= 939524096 MDV= 939346003 LenX= 939346003 LenY= 939259126 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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.837594 -18.826396 -18.809484 -18.806871 -18.796826 -18.796732 -18.756698 -10.024639 -10.001250 -9.992539 -9.992225 -9.986895 -9.985032 -9.978088 -9.977764 -9.942693 -9.938809 -9.937051 -9.935117 -9.933991 -9.933296 -9.932242 -9.931113 -9.930827 -9.926134 -9.917043 -9.912612 -1.027842 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2.056888 1.615288 1.744813 2.083986 1.863449 2.288253 2.178594 2.131817 1.980312 1.828552 2.118433 2.074565 1.728978 1.820721 2.137862 1.880664 2.194453 1.993282 2.204018 1.917934 2.033970 2.436451 2.161941 2.063244 2.523266 2.449938 2.650529 1.915339 2.802784 3.284824 2.197643 2.875867 2.360994 2.684597 2.573600 2.504705 2.498889 2.552136 2.429329 2.347490 2.219330 2.697773 2.531780 2.450100 2.639369 2.565989 2.519984 2.566396 2.568286 2.579877 2.478402 2.673945 2.553484 2.624779 2.907074 2.686739 2.771034 2.875247 2.869245 2.753289 2.791474 2.788708 2.733158 2.624698 2.740843 2.649975 2.837660 2.829840 2.906138 2.835951 2.837531 2.818334 2.818187 2.846116 2.841592 3.015397 2.910508 2.819783 2.720221 2.764635 2.660750 2.961098 3.082684 2.911491 2.605283 2.873807 3.108659 2.679831 3.053477 3.123330 3.395901 2.832391 3.734064 2.934173 2.895234 2.928516 5.106067 5.062984 5.045004 5.073157 5.100628 5.453913 5.438278 57.408349 57.406671 57.407571 57.405234 57.407428 57.406254 57.405982 57.403475 57.408706 57.406909 57.405052 57.399023 57.401545 57.396971 57.400385 57.402895 57.400144 57.383859 57.391422 57.387113 105.845801 105.845191 105.844705 105.844787 105.845254 105.842146 105.838618 1.288415250340D+03 PT8410.800S Wed Jun 7 00:29:15 2017 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 O O O O O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.216880 -0.283208 -0.193248 -0.453540 -0.413413 -0.405138 -0.447024 -0.140838 0.394130 0.521780 0.496770 0.017326 -0.053463 -0.020904 0.094679 -0.385878 -0.403601 -0.404691 -0.011969 0.057671 -0.380210 -0.353105 -0.436115 -0.218086 0.137921 0.175874 -0.225380 0.248521 0.249849 0.253421 0.277368 0.258732 0.226481 0.238802 0.241146 0.404677 0.388639 0.382068 0.380839 0.00000 -18.79673 -18.75670 -10.02464 -10.00125 -9.99254 -9.99222 -9.98690 -9.98503 -9.97809 -9.97776 -9.94269 -9.93881 -9.93705 -9.93512 -9.93399 -9.93330 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99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13256 0.85904 0.96187 0.92891 1.04132 1.25051 1.07123 0.22491 0.45608 0.29693 1.13224 0.85942 0.93905 0.91131 1.19053 0.97582 1.29044 0.36402 0.17292 0.46236 1.13255 0.85912 0.97969 0.85146 1.21976 1.01730 1.13342 0.38455 0.36642 0.26730 1.13225 0.85954 0.94065 0.90087 1.01805 1.12689 1.32220 0.29070 0.34865 0.53159 1.13230 0.85944 0.94931 0.89806 1.00240 1.14114 1.31210 0.26600 0.33681 0.52040 1.13230 0.85945 0.94876 0.89950 1.02471 1.12470 1.30706 0.22753 0.37514 0.52276 1.13225 0.85954 0.93978 0.90015 1.15705 0.98385 1.32701 0.41858 0.22180 0.54010 1.17445 0.81348 0.72936 0.71495 0.89861 0.91744 0.70795 -0.04445 0.12983 0.04736 1.17435 0.81370 0.75001 0.46116 0.89795 0.77016 0.93371 -0.18403 0.23519 -0.14610 1.17423 0.81391 0.74153 0.37943 0.88445 0.90516 0.84939 -0.31930 -0.14046 0.23621 1.17425 0.81391 0.74284 0.38952 0.88554 0.90531 0.83812 -0.29029 -0.11849 0.24060 1.17430 0.81382 0.74948 0.48052 0.93652 0.79569 0.89722 -0.15991 0.24287 -0.01594 1.17430 0.81378 0.75973 0.35405 0.92140 0.78220 0.87171 0.07425 0.00390 0.21369 1.17432 0.81378 0.76383 0.34910 0.91785 0.78550 0.86320 0.09098 -0.00574 0.20075 1.17460 0.81383 0.80065 0.24602 0.80046 0.73917 0.91719 0.14398 0.15867 0.10707 1.17434 0.81401 0.74839 0.57643 0.94803 0.90449 0.77142 0.19124 0.01425 0.23361 1.17433 0.81401 0.74869 0.57285 0.94838 0.90401 0.77390 0.18158 0.02421 0.22627 1.17436 0.81397 0.75187 0.55640 0.93727 0.75763 0.92536 0.13518 0.21697 0.12590 1.17426 0.81393 0.75589 0.33551 0.75591 0.95080 0.88187 0.02418 0.09770 0.22745 1.17428 0.81392 0.76145 0.33008 0.76993 0.94576 0.86525 0.01582 0.09246 0.21379 1.17439 0.81398 0.75340 0.57739 0.93717 0.73733 0.93361 0.13983 0.21644 0.09393 1.17432 0.81410 0.74622 0.54986 0.89277 0.94730 0.79616 0.05862 0.13281 0.25223 1.17429 0.81413 0.74067 0.54773 0.89118 0.93755 0.81612 0.01914 0.16859 0.27377 1.17444 0.81412 0.75875 0.53229 0.91085 0.73810 0.94490 -0.04286 0.24202 0.14227 1.17439 0.81394 0.76965 0.34284 0.91276 0.80964 0.82844 -0.04448 0.04617 0.20222 1.17437 0.81396 0.76524 0.33747 0.89552 0.80464 0.85311 -0.04195 0.00982 0.21905 1.17442 0.81415 0.75590 0.54173 0.93892 0.74952 0.91274 0.10855 0.24375 -0.01671 0.51444 0.23645 0.51417 0.23428 0.51315 0.22818 0.51078 0.21810 0.51033 0.23455 0.51192 0.25861 0.51464 0.25017 0.51443 0.24826 0.46570 0.12807 0.47095 0.13676 0.47261 0.14050 0.47732 0.14221 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 O O O O O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.223368 -0.298116 -0.211572 -0.471384 -0.417954 -0.421905 -0.480109 -0.088982 0.293895 0.475454 0.418688 0.085428 0.030983 0.046424 0.098368 -0.376205 -0.368242 -0.394908 -0.017504 0.017264 -0.377460 -0.364390 -0.383182 -0.214896 0.144415 0.168790 -0.222957 0.249107 0.251552 0.258671 0.271121 0.255124 0.229467 0.235188 0.237302 0.406231 0.392289 0.386894 0.380475 0.00000 6.19527473e-02 -2.11318819e+00 -2.24023330e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1575 -5.3712 -5.6941 7.8293 -139.7191 -130.5527 -166.3011 -7.6782 16.2455 0.9058 5.8052 14.9716 -20.7768 -7.6782 16.2455 0.9058 -22.2912 -226.2082 -76.1607 30.7671 -0.6177 -56.2425 15.1238 2.4882 2.8633 1.4790 -5077.8952 -4212.9217 -1164.6115 15.6386 107.8067 -369.9269 50.8981 81.0255 24.1074 -1658.4927 -1206.9275 -1095.8124 8.2918 -49.0994 -2.2450 0 -1294.3132521 4.172E-9 3.494E-5 4.3160247,11.1309891,-15.4470138,-5.7085476,12.0781097,0.6734032 C01 [X(C20H12O7)] 0.0619527 -2.1131882 -2.2402333 @ -0.000106018 -0.000006948 0.000164255 0.000012539 -0.000007208 -0.000013390 -0.000015547 -0.000011932 -0.000030461 -0.000018678 -0.000023960 0.000002973 -0.000038247 -0.000042545 -0.000000527 -0.000004006 -0.000042583 0.000007739 0.000007243 -0.000015405 0.000042003 0.000029933 -0.000003956 -0.000234584 -0.000000674 -0.000000858 0.000025812 0.000023408 -0.000053366 0.000007099 -0.000006865 0.000023639 0.000006298 0.000002573 -0.000009218 -0.000017515 -0.000015980 0.000019124 0.000005021 -0.000025330 -0.000025171 0.000004809 0.000086904 0.000030634 0.000022457 -0.000002390 0.000003894 0.000034347 -0.000004177 0.000032223 0.000036435 0.000003262 0.000002171 0.000033542 0.000028515 -0.000000130 0.000009470 0.000055396 0.000039578 0.000001399 -0.000008615 -0.000002261 -0.000012984 0.000017862 0.000008229 -0.000007622 0.000042394 -0.000050421 0.000001601 0.000008743 0.000000293 -0.000016700 0.000010504 0.000039636 -0.000004528 -0.000024307 0.000032624 -0.000017659 -0.000005864 0.000001902 0.000001901 -0.000000077 0.000001289 -0.000010181 -0.000002282 -0.000006823 -0.000016020 0.000001406 -0.000000535 -0.000004857 -0.000001114 -0.000000412 -0.000005414 -0.000008260 -0.000009994 0.000002462 -0.000013397 0.000013430 0.000001615 0.000003848 0.000000706 -0.000001581 0.000003730 0.000000791 -0.000005961 -0.000011893 0.000023937 0.000002189 -0.000001434 0.000020790 0.000003761 -0.000014336 0.000007266 0.000006501 -0.000008770 0.000011571 -0.000023708 352.20979999999975 AuxInfo=1/0/N:27,24,21,18,16,17,22,23,12,9,10,11,25,26,19,20,13,14,15,8,6,7,4,5,3,2,1/E:(5,6)(7,8)(11,12)(13,14)(15,16)(17,18)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,25.1/rA:39OOO1OOOOCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s1;s8;s8;s8;s9;s2s10;s2s11;s1s3s12;s10;s11;s9;s4s13;s5s14;s12;s16;s17;s18;s6s19s22;s7s20s23;s21s24;s16;s17;s18;s21;s22;s23;s24;s27;s4;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000073685 EM64L-G09RevD.01 7-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C20H12O7)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 352.20979999999975 0 1 AuxInfo=1/0/N:27,24,21,18,16,17,22,23,12,9,10,11,25,26,19,20,13,14,15,8,6,7,4,5,3,2,1/E:(5,6)(7,8)(11,12)(13,14)(15,16)(17,18)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,25.1/rA:39OOO1OOOOCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s1;s8;s8;s8;s9;s2s10;s2s11;s1s3s12;s10;s11;s9;s4s13;s5s14;s12;s16;s17;s18;s6s19s22;s7s20s23;s21s24;s16;s17;s18;s21;s22;s23;s24;s27;s4;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28236.inp" -scrdir="/scratch/" chk=000073685-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 000073685 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 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000260 0.000044 0.048013 0.014622 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.751544e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2411.6183455082 294 696 294 94 94 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 39 39 39 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 0 352.20979999999975 AuxInfo=1/0/N:27,24,21,18,16,17,22,23,12,9,10,11,25,26,19,20,13,14,15,8,6,7,4,5,3,2,1/E:(5,6)(7,8)(11,12)(13,14)(15,16)(17,18)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,25.1/rA:39OOO1OOOOCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s1;s8;s8;s8;s9;s2s10;s2s11;s1s3s12;s10;s11;s9;s4s13;s5s14;s12;s16;s17;s18;s6s19s22;s7s20s23;s21s24;s16;s17;s18;s21;s22;s23;s24;s27;s4;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.803070 0.000000 2.338394 6.138116 0.000000 5.720570 2.736912 7.905349 0.000000 5.688483 2.716110 7.860220 4.587002 0.000000 6.348701 4.789012 8.097238 2.762939 7.162326 0.000000 6.316338 4.737933 8.049860 7.117252 2.698724 9.487741 0.000000 1.566247 2.964651 3.642576 5.001041 4.986843 5.760958 5.756304 0.000000 2.398899 4.336524 3.583821 6.217832 6.205286 6.582207 6.591514 1.527507 0.000000 2.477378 2.492122 4.559663 3.763109 5.060602 4.249525 6.468380 1.513607 2.551546 0.000000 2.468786 2.477518 4.545693 5.065614 3.738238 6.483543 4.238465 1.520938 2.559700 2.521873 0.000000 2.349327 5.378596 2.477975 7.235576 7.212552 7.397730 7.394522 2.414239 1.408246 3.484893 3.486106 0.000000 3.410166 1.409123 5.661573 2.469877 4.119402 3.713357 6.011572 2.532314 3.790257 1.410181 2.824678 4.801481 0.000000 3.419314 1.402325 5.662670 4.132325 2.431955 6.055607 3.667286 2.556442 3.812394 2.851869 1.417856 4.817220 2.401612 0.000000 1.418476 5.140335 1.245254 6.994089 6.958904 7.285696 7.255927 2.450013 2.371893 3.470852 3.462436 1.490355 4.640113 4.647873 0.000000 3.198871 3.746320 4.770491 4.214697 6.403941 3.717470 7.880341 2.573578 3.021399 1.419796 3.857562 3.700246 2.416855 4.265136 3.808196 0.000000 3.153981 3.741614 4.702614 6.415573 4.220270 7.889774 3.762244 2.555780 2.996459 3.841781 1.416764 3.656644 4.237545 2.431548 3.750610 5.079143 0.000000 3.787786 4.947293 4.863755 6.664109 6.667623 6.925768 6.965586 2.646897 1.406470 3.314268 3.332765 2.444744 4.411911 4.440865 3.706437 3.608707 3.611051 0.000000 4.590837 2.355928 6.713766 1.403290 4.838727 2.434179 7.072001 3.841582 4.970625 2.466481 4.225626 5.944659 1.407178 3.638750 5.769932 2.812146 5.633603 5.464793 0.000000 4.587132 2.380754 6.689763 4.882087 1.394508 7.149348 2.360144 3.861904 4.986343 4.260752 2.470248 5.946039 3.663671 1.412504 5.758657 5.669162 2.825827 5.496048 4.723608 0.000000 3.721918 6.712461 3.161864 8.499721 8.480410 8.436092 8.446471 3.759723 2.463368 4.739634 4.744615 1.409470 6.094299 6.111833 2.609833 4.726255 4.689464 2.868921 7.175658 7.178599 0.000000 4.430524 4.206248 5.970288 3.704190 6.904297 2.434578 8.729868 3.865527 4.403766 2.466356 4.980006 5.084682 2.802090 5.075617 5.114436 1.407173 6.295366 4.831151 2.441104 6.418040 6.042545 0.000000 4.384570 4.220000 5.883943 6.939225 3.738227 8.770165 2.509035 3.855304 4.380757 4.980252 2.463154 5.034573 5.070159 2.819745 5.047666 6.306012 1.407358 4.837001 6.400918 2.459433 5.993749 7.426145 0.000000 4.748952 6.358736 5.235984 8.008269 8.011292 8.014407 8.062252 3.890780 2.420734 4.596358 4.613687 2.790357 5.777342 5.804714 4.265824 4.635414 4.634024 1.416031 6.770654 6.797542 2.459378 5.815261 5.812716 0.000000 5.010760 3.668640 6.847429 2.406086 6.235073 1.394687 8.379366 4.366489 5.221587 2.854840 5.132553 6.064095 2.435559 4.828846 5.969263 2.442670 6.532868 5.643974 1.411718 6.025514 7.156029 1.413975 7.471662 6.790653 0.000000 4.962658 3.679374 6.765492 6.273254 2.447544 8.435581 1.411496 4.350812 5.196938 5.134087 2.832071 6.016442 4.827853 2.430304 5.905377 6.539749 2.429044 5.645154 6.009373 1.413541 7.109874 7.466139 1.410305 6.785130 7.243377 0.000000 4.727899 7.118851 4.549031 8.830359 8.822474 8.704839 8.737983 4.325427 2.813698 5.182189 5.193849 2.416874 6.494636 6.517312 3.847983 5.112842 5.093717 2.470879 7.523577 7.537782 1.412844 6.354924 6.327170 1.420835 7.466459 7.438880 0.000000 3.210017 4.653021 4.283401 5.308771 7.225957 4.596171 8.438496 2.788237 2.720057 2.174508 4.250237 3.096106 3.411500 4.945330 3.388624 1.094280 5.277639 3.290287 3.906372 6.350067 3.914181 2.164699 6.609503 4.046816 3.430250 7.052905 4.317346 0.000000 3.148028 4.638594 4.193300 7.222838 5.314030 8.418765 4.664682 2.752727 2.671612 4.212345 2.170662 3.024717 4.899992 3.423171 3.306319 5.258188 1.093792 3.276191 6.299979 3.919576 3.854111 6.583280 2.165802 4.031148 7.032458 3.419812 4.280794 5.228066 0.000000 4.346974 4.581167 5.764226 6.175604 6.194213 6.590542 6.649533 2.939470 2.182713 3.309040 3.335233 3.441873 4.131791 4.167175 4.553693 3.714894 3.741734 1.094895 5.094657 5.143374 3.963807 4.757921 4.796375 2.189724 5.366485 5.397443 3.465005 3.665820 3.678900 0.000000 4.220462 7.550034 2.993317 9.322225 9.298002 9.170510 9.174301 4.587925 3.449748 5.568736 5.571356 2.176491 6.928314 6.943293 2.892211 5.484296 5.442007 3.963463 7.989292 7.986040 1.094791 6.759817 6.700452 3.463520 7.918364 7.862483 2.198563 4.610834 4.546883 5.058341 0.000000 5.207158 5.298044 6.440184 4.565961 7.992692 2.649011 9.806608 4.757021 5.076485 3.462340 5.976264 5.603132 3.894959 6.153095 5.690280 2.186629 7.244820 5.411957 3.423000 7.504362 6.385185 1.093020 8.427745 6.203298 2.161396 8.528536 6.649024 2.514052 7.437912 5.405710 7.023021 0.000000 5.140544 5.315790 6.314600 8.032856 4.626402 9.841324 2.794878 4.731367 5.028932 5.964072 3.454409 5.518996 6.143853 3.915721 5.590659 7.241451 2.177511 5.396743 7.486169 3.452305 6.296876 8.417737 1.095981 6.174527 8.529507 2.181813 6.586019 7.446126 2.499279 5.431772 6.919702 9.391823 0.000000 5.791205 7.024110 6.325542 8.553977 8.566739 8.505044 8.571460 4.807205 3.416027 5.383650 5.405031 3.885918 6.464966 6.495323 5.360354 5.372023 5.384165 2.175649 7.371897 7.407283 3.445328 6.424081 6.438887 1.095611 7.357946 7.368352 2.178353 4.829827 4.831747 2.517350 4.364637 6.750763 6.744234 0.000000 5.759391 8.205334 5.308520 9.873445 9.867559 9.623633 9.664490 5.419806 3.908761 6.248304 6.261106 3.416766 7.566622 7.589863 4.770757 6.085273 6.069215 3.455395 8.558481 8.573236 2.178096 7.266669 7.240200 2.180093 8.429910 8.403467 1.095209 5.224762 5.194351 4.360404 2.540955 7.458931 7.395811 2.497890 0.000000 5.671054 2.243372 7.936849 0.992174 3.661089 3.747564 6.259671 4.937515 6.241044 3.926853 4.708540 7.291626 2.522414 3.579094 7.014597 4.671451 5.973076 6.712421 1.977183 4.109866 8.599477 4.415403 6.323677 8.103853 3.241504 5.520666 8.946573 5.751673 6.873740 6.195942 9.434206 5.364515 7.405957 8.660657 10.012183 0.000000 6.430945 3.697826 8.506821 5.519412 0.994066 8.134100 2.153703 5.778202 6.923276 5.985312 4.419991 7.894261 5.100372 3.243766 7.646267 7.350108 4.635274 7.344404 5.828186 1.950235 9.119695 7.888830 3.860029 8.638032 7.225858 2.455196 9.441795 8.136467 5.710935 6.869187 9.918268 8.977976 4.571576 9.159187 10.459912 4.568637 0.000000 6.771030 4.683878 8.658576 2.235025 6.807738 0.993680 9.276737 6.154542 7.113266 4.672386 6.670992 8.001887 3.850041 6.036769 7.831764 4.403166 8.078598 7.466130 2.450212 6.984736 9.113861 3.253516 8.824781 8.637242 1.960776 8.334249 9.390886 5.369560 8.715320 7.046025 9.875745 3.613542 9.913441 9.118679 10.344951 3.213932 7.747893 0.000000 6.748694 5.595796 8.277082 8.055220 3.683488 10.360903 0.986410 6.261650 6.944789 7.131575 4.757285 7.645376 6.810045 4.421600 7.545888 8.531244 4.004043 7.284196 7.937212 3.222339 8.592641 9.468182 2.615538 8.261660 9.209614 2.004800 8.865102 9.000606 4.743254 7.038771 9.268113 10.530278 2.489446 8.747250 9.729267 7.216913 3.111317 10.191103 0.000000 C20H12O7 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 0 352.20979999999975 AuxInfo=1/0/N:27,24,21,18,16,17,22,23,12,9,10,11,25,26,19,20,13,14,15,8,6,7,4,5,3,2,1/E:(5,6)(7,8)(11,12)(13,14)(15,16)(17,18)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,25.1/rA:39OOO1OOOOCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s1;s8;s8;s8;s9;s2s10;s2s11;s1s3s12;s10;s11;s9;s4s13;s5s14;s12;s16;s17;s18;s6s19s22;s7s20s23;s21s24;s16;s17;s18;s21;s22;s23;s24;s27;s4;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2104229 0.1893650 0.1174605 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= 17391 NPrTT= 91554 LenC2= 14882 LenP2D= 47222. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 2.64D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 281 281 281 282 282 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1293.92321211983 -1293.80254451358 0.120667606256 -1294.11759697018 -0.315052456609 -1294.11824165060 -0.000644680420 -1294.27718387885 -0.158942228249 -1294.31059217498 -0.033408296123 -1294.31236536492 -0.001773189942 -1294.31321601440 -0.000850649485 -1294.31327064650 -0.000054632098 -1294.31327593005 -0.000005283550 -1294.31324207528 0.000033854772 -1294.31325018141 -0.000008106135 -1294.31324650655 0.000003674859 -1294.31325069453 -0.000004187971 -1294.31325083808 -0.000000143556 -1294.31325084486 -0.000000006778 -1294.31325084505 -0.000000000187 -1294.31325084511 -0.000000000062 -1294.31325084512 -0.000000000007 -1294.31325085 19 1.288415260773e+03 -7.848808334212e+03 2.854461477086e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 281944 IEndB= 281944 NGot= 939524096 MDV= 939345523 LenX= 939345523 LenY= 939258646 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523408 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= 750000000 NMat= 120 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= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.88D-14 1.00D-09 XBig12= 7.14D+02 1.14D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.88D-14 1.00D-09 XBig12= 1.91D+02 2.16D+00. 117 vectors produced by pass 2 Test12= 1.88D-14 1.00D-09 XBig12= 9.48D-01 1.10D-01. 117 vectors produced by pass 3 Test12= 1.88D-14 1.00D-09 XBig12= 1.16D-03 2.47D-03. 107 vectors produced by pass 4 Test12= 1.88D-14 1.00D-09 XBig12= 3.21D-07 3.43D-05. 32 vectors produced by pass 5 Test12= 1.88D-14 1.00D-09 XBig12= 2.60D-11 5.25D-07. 3 vectors produced by pass 6 Test12= 1.88D-14 1.00D-09 XBig12= 6.59D-15 5.73D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 610 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 247.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 307.315 1.498 275.101 -2.913 -0.738 160.614 625.854 10.646 493.689 -31.559 -4.038 330.084 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7085.700S Wed Jun 7 00:58:55 2017 -18.83759 -18.82639 -18.80948 -18.80687 -18.79683 -18.79673 -18.75670 -10.02464 -10.00125 -9.99254 -9.99222 -9.98689 -9.98503 -9.97809 -9.97776 -9.94270 -9.93881 -9.93705 -9.93512 -9.93399 -9.93330 -9.93224 -9.93111 -9.93083 -9.92613 -9.91704 -9.91261 -1.02784 -1.00771 -0.99422 -0.99211 -0.97947 -0.96869 -0.93118 -0.81199 -0.80515 -0.79659 -0.74683 -0.71813 -0.71515 -0.70193 -0.69508 -0.68231 -0.63941 -0.61949 -0.59428 -0.59365 -0.58154 -0.56415 -0.55385 -0.53691 -0.52585 -0.51597 -0.50296 -0.49351 -0.47598 -0.46666 -0.45752 -0.45106 -0.43913 -0.43608 -0.42923 -0.42253 -0.41215 -0.40676 -0.39679 -0.39591 -0.38993 -0.38342 -0.37185 -0.36784 -0.36698 -0.35182 -0.34659 -0.34417 -0.34114 -0.33463 -0.33198 -0.32806 -0.32570 -0.31972 -0.31359 -0.31325 -0.31009 -0.30612 -0.28549 -0.25484 -0.25260 -0.24957 -0.23616 -0.22753 -0.21110 -0.19887 -0.19331 -0.09196 -0.06614 -0.06238 -0.05293 -0.03468 -0.03125 -0.01294 -0.00142 0.00852 0.04417 0.04810 0.07075 0.08078 0.08378 0.08663 0.08930 0.09674 0.10869 0.11021 0.11724 0.11906 0.12823 0.13073 0.13271 0.13699 0.13984 0.15025 0.15325 0.16349 0.18096 0.18459 0.18905 0.19129 0.19525 0.20295 0.21744 0.21858 0.22102 0.23287 0.23842 0.24509 0.24923 0.25366 0.25540 0.26647 0.26690 0.27225 0.27615 0.28413 0.29159 0.29521 0.29878 0.30124 0.31607 0.31939 0.32220 0.33219 0.33902 0.34282 0.34468 0.34779 0.35182 0.35444 0.35899 0.36307 0.36745 0.37300 0.37995 0.38318 0.38546 0.38994 0.39612 0.39942 0.40671 0.40738 0.41892 0.42959 0.43943 0.44463 0.44751 0.45083 0.45532 0.45750 0.47077 0.47832 0.48651 0.48701 0.49797 0.50135 0.51833 0.52229 0.52426 0.53292 0.53910 0.54395 0.55634 0.56831 0.58286 0.59595 0.60145 0.60369 0.60845 0.61699 0.62485 0.64291 0.64942 0.66293 0.66845 0.66929 0.67492 0.68352 0.68829 0.70355 0.72438 0.74266 0.74575 0.75581 0.77181 0.78335 0.79401 0.81461 0.82168 0.82361 0.83665 0.84662 0.84751 0.85205 0.87075 0.88368 0.89476 0.90196 0.91232 0.91956 0.92531 0.93508 0.94337 0.95264 0.96358 0.96691 0.98395 0.98809 1.00059 1.01157 1.02317 1.04769 1.06401 1.06886 1.08421 1.09020 1.10897 1.11578 1.13307 1.15326 1.16190 1.18572 1.20748 1.21731 1.22858 1.23346 1.24839 1.28489 1.30866 1.41210 1.44288 1.45005 1.48624 1.68139 1.69481 1.72757 1.74480 1.75052 1.80126 1.82023 22.22001 22.36296 22.37597 22.48047 22.53440 22.54362 22.55685 22.56450 22.57058 22.57379 22.63468 22.65720 22.65960 22.67831 22.69633 22.70248 22.75078 22.77634 22.77994 22.79599 41.48303 41.50652 41.51158 41.51714 41.53634 41.54961 41.57866 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 O O O O O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.223332 -0.298113 -0.211582 -0.471377 -0.417955 -0.421904 -0.480113 -0.089282 0.293817 0.475676 0.418891 0.085558 0.030977 0.046436 0.098339 -0.376294 -0.368364 -0.394853 -0.017516 0.017282 -0.377521 -0.364408 -0.383185 -0.214855 0.144413 0.168800 -0.222963 0.249113 0.251563 0.258668 0.271135 0.255124 0.229462 0.235175 0.237303 0.406232 0.392283 0.386895 0.380473 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O O O O O C C C C C C C C C C C C C C C C C C C C -0.223332 -0.298113 -0.211582 -0.065145 -0.025672 -0.035009 -0.099640 -0.089282 0.293817 0.475676 0.418891 0.085558 0.030977 0.046436 0.098339 -0.127181 -0.116801 -0.136184 -0.017516 0.017282 -0.106386 -0.109284 -0.153722 0.020321 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