Gaussian 09 GINC-KIMIK2069 CBGUSER 000098013 EM64L-G09RevD.01 21-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 280.23479999999984 0 1 AuxInfo=1/0/N:23,22,20,21,18,19,16,17,14,15,13,9,11,6,7,8,4,12,10,3,2,5,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:41OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2s3;s1s2;s3;s2;s5s6;s3;;s7s10;;s9s12;s10;s10;s12;s12;s14;s15;s16;s17;s18s19;s20s21;s4;s6;s7;s8;s9;s11;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3112.inp" -scrdir="/scratch/" chk=000098013.chk nprocshared=4 mem=3GB #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 000098013 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 3 3 3 4 5 6 6 7 7 8 9 9 10 10 10 11 12 12 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 5 41 4 5 7 4 6 9 24 8 8 25 11 26 27 13 28 11 14 15 29 13 16 17 30 18 31 19 32 20 33 21 34 22 35 22 36 23 37 23 38 39 40 1.3636 0.9725 1.395 1.395 1.4568 1.3855 1.3853 1.4736 1.0875 1.3948 1.3949 1.0852 1.3527 1.0861 1.0869 1.3539 1.0866 1.4737 1.3854 1.3855 1.0876 1.4546 1.3949 1.3951 1.0865 1.3949 1.0853 1.3949 1.0868 1.3948 1.0859 1.3949 1.0873 1.3947 1.0861 1.395 1.0861 1.3947 1.0861 1.3949 1.0861 1.086 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 4 5 4 4 6 2 2 3 1 1 2 3 3 8 2 2 11 5 5 6 3 3 13 11 11 14 7 7 10 13 13 16 9 9 12 10 10 18 10 10 19 12 12 20 12 12 21 14 14 22 15 15 22 16 16 23 17 17 23 18 18 19 20 20 21 1 2 2 2 3 3 3 4 4 4 5 5 5 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 23 23 23 41 5 7 7 6 9 9 3 24 24 2 8 8 8 25 25 11 26 26 6 27 27 13 28 28 14 15 15 10 29 29 16 17 17 12 30 30 18 31 31 19 32 32 20 33 33 21 34 34 22 35 35 22 36 36 23 37 37 23 38 38 19 39 39 21 40 40 109.1327 119.9901 119.0011 121.0088 121.3651 119.3967 119.2382 119.322 121.2664 119.4015 121.2102 118.7899 119.9999 119.3163 123.2659 117.402 125.1033 114.3288 120.5639 120.0066 120.787 119.2055 125.188 114.0746 120.7345 119.3113 119.3217 121.3671 125.1252 120.2599 114.5991 120.001 120.006 119.993 125.2076 120.5947 114.1792 119.3229 123.2397 117.4215 119.3094 121.555 119.1356 120.0115 122.6937 117.2799 119.9941 121.0625 118.9434 119.9954 120.0379 119.9659 119.9995 120.0126 119.9878 119.9951 120.0444 119.9598 119.9967 120.007 119.9963 120.0058 120.0047 119.9895 120.0097 119.9986 119.9916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 41 41 5 5 7 7 4 4 7 7 4 4 5 5 6 6 9 9 4 4 9 9 4 4 6 6 1 1 2 2 3 3 25 25 2 2 26 26 3 3 28 28 14 14 15 15 11 11 15 15 11 11 14 14 16 16 17 17 13 13 17 17 13 13 16 16 10 10 31 31 10 10 32 32 12 12 33 33 12 12 34 34 14 14 35 35 15 15 36 36 16 16 37 37 17 17 38 38 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 5 5 4 4 4 4 5 5 5 5 7 7 7 7 4 4 4 4 6 6 6 6 9 9 9 9 8 8 8 8 8 8 8 8 11 11 11 11 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 13 13 13 13 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 22 22 22 22 23 23 23 23 23 23 23 23 2 8 3 24 3 24 1 8 1 8 11 26 11 26 2 24 2 24 8 25 8 25 13 28 13 28 6 27 6 27 5 27 5 27 10 29 10 29 12 30 12 30 7 29 7 29 18 31 18 31 19 32 19 32 9 30 9 30 20 33 20 33 21 34 21 34 22 35 22 35 22 36 22 36 23 37 23 37 23 38 23 38 19 39 19 39 18 39 18 39 21 40 21 40 20 40 20 40 -179.9968 -0.0372 0.0016 -178.8414 -179.9824 1.1747 179.9477 -0.0114 -0.0687 179.9722 31.8936 -147.3799 -148.0902 32.6363 -0.0012 178.8636 -179.9766 -1.1118 0.0104 -178.5049 179.9859 1.4705 -160.0185 20.5974 20.0056 -159.3785 -179.9393 -0.2878 0.0208 179.6723 -0.0202 -179.6772 178.5816 -1.0754 179.0727 0.5937 -1.696 179.825 179.0648 0.725 -1.5894 -179.9292 -20.0087 158.5464 160.0029 -21.442 -179.9854 -1.4767 0.0028 178.5115 179.9948 -0.1146 0.0066 179.8972 -19.9994 158.4342 160.0005 -21.566 -179.9803 -1.4271 0.0198 178.5731 179.9893 -0.1007 -0.0108 179.8991 -0.0035 179.6619 -178.5984 1.067 -0.0153 179.9923 -179.9085 0.099 -0.0237 179.6649 -178.6538 1.0348 0.0058 179.9971 -179.9061 0.0853 -0.0052 179.9262 -179.6708 0.2606 0.0146 -179.9168 -179.9929 0.0757 0.0187 179.9338 -179.6702 0.245 -0.0097 -179.9249 179.999 0.0838 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 218 246 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 41 41 41 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= 15225 NPrTT= 78352 LenC2= 11825 LenP2D= 36814. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 4.45D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 218 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00252 0.00343 0.01111 0.01320 0.01887 0.01902 0.01908 0.01920 0.01945 0.02008 0.02042 0.02064 0.02095 0.02142 0.02155 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02158 0.02158 0.02158 0.02159 0.02162 0.02167 0.02181 0.02182 0.02194 0.02215 0.02222 0.02225 0.02246 0.02261 0.02461 0.02677 0.02715 0.14620 0.15783 0.15997 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16006 0.16022 0.16065 0.16157 0.16258 0.21397 0.21972 0.22000 0.22000 0.22005 0.22008 0.22039 0.22288 0.22545 0.22975 0.23426 0.23497 0.24371 0.24995 0.25001 0.25075 0.25264 0.26411 0.34025 0.35104 0.35129 0.35173 0.35176 0.35206 0.35215 0.35247 0.35260 0.35264 0.35267 0.35271 0.35279 0.35291 0.35341 0.35358 0.35371 0.35401 0.36148 0.37467 0.37992 0.42027 0.42202 0.42352 0.42548 0.42981 0.43308 0.44980 0.46433 0.46479 0.46487 0.46491 0.46546 0.46672 0.46816 0.47527 0.47895 0.48008 0.49829 0.52855 0.54368 0.54660 0.54913 RFO step: Lambda=-6.31967496D-08. 1 2 3 0.00175875 0.00000165 0.00000000 0.00000097 0.00000012 0.00000012 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 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 2.65909 1.86866 2.68434 2.70049 2.77612 2.68301 2.69752 2.77897 2.07212 2.67403 2.65323 2.06823 2.59074 2.07059 2.07534 2.59008 2.07788 2.78123 2.69700 2.69436 2.07848 2.78164 2.69693 2.69461 2.07826 2.66109 2.07007 2.66536 2.07410 2.66130 2.07035 2.66512 2.07401 2.67788 2.07131 2.67185 2.07083 2.67773 2.07132 2.67175 2.07083 2.07037 2.07031 1.93423 2.03736 2.16640 2.07943 2.05465 2.07546 2.15308 2.15309 2.07027 2.05983 2.04475 2.12244 2.11599 2.10435 2.10078 2.07805 2.20565 1.99484 2.08270 2.10092 2.08996 2.09230 2.21611 1.99955 2.06753 2.15539 2.07192 2.05588 2.20848 2.07737 1.99733 2.15709 2.07120 2.05490 2.21488 2.07037 1.99794 2.10962 2.09308 2.08048 2.11816 2.07651 2.08851 2.11046 2.09392 2.07881 2.11851 2.07628 2.08839 2.10414 2.08836 2.09068 2.09566 2.09194 2.09558 2.10390 2.08881 2.09047 2.09603 2.09185 2.09531 2.08291 2.09927 2.10101 2.08257 2.09937 2.10125 3.14126 -0.00033 0.00064 -3.14118 -3.14101 0.00036 3.14104 -0.00056 -0.00050 3.14109 0.00170 -3.14028 -3.13996 0.00125 -0.00035 3.14147 3.14147 0.00011 -0.00004 -3.14113 3.14131 0.00022 -3.13808 0.00280 0.00376 -3.13855 -3.14140 0.00002 0.00019 -3.14157 0.00012 -3.14130 3.14121 -0.00021 -3.14149 0.00003 0.00051 -3.14116 -3.14115 0.00125 0.00118 -3.13961 0.00024 -3.14128 -3.14141 0.00026 -3.14154 0.00017 0.00011 -3.14137 3.14157 -0.00004 -0.00007 3.14150 0.00775 -3.13462 -3.13409 0.00672 -3.14140 0.00091 0.00044 -3.14043 3.14129 -0.00010 -0.00054 3.14126 -0.00010 3.14159 3.14138 -0.00012 0.00002 -3.14155 -3.14155 0.00006 -0.00010 -3.14145 3.14077 -0.00057 0.00030 -3.14143 -3.14150 -0.00004 0.00005 3.14151 3.14155 -0.00018 -0.00001 -3.14147 3.14157 0.00011 -0.00015 -3.14158 3.14119 -0.00024 0.00005 3.14149 -3.14140 0.00003 0.00011 0.00000 -0.00002 0.00000 -0.00005 0.00000 -0.00002 0.00001 0.00000 -0.00004 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00003 -0.00001 -0.00001 0.00001 -0.00004 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00003 0.00002 -0.00002 0.00001 0.00000 -0.00003 0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00003 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 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 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00003 0.00007 0.00004 -0.00002 -0.00004 0.00004 0.00003 0.00002 0.00003 0.00005 0.00006 0.00032 0.00001 -0.00006 0.00000 -0.00017 0.00001 -0.00004 0.00000 0.00002 -0.00012 0.00008 -0.00004 0.00004 0.00001 -0.00002 0.00004 -0.00001 -0.00012 -0.00001 0.00000 0.00002 -0.00014 -0.00001 0.00002 -0.00001 -0.00003 -0.00001 -0.00004 -0.00002 -0.00002 -0.00001 -0.00004 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00019 -0.00010 0.00000 0.00010 0.00010 -0.00003 -0.00006 -0.00001 0.00017 -0.00016 0.00003 -0.00017 0.00014 -0.00010 0.00008 0.00002 -0.00019 0.00012 0.00007 -0.00003 0.00006 -0.00003 0.00003 0.00008 -0.00011 -0.00007 0.00006 0.00001 0.00009 -0.00028 0.00019 -0.00002 0.00006 -0.00004 0.00000 -0.00008 0.00008 -0.00002 0.00001 0.00001 -0.00001 -0.00004 0.00004 0.00002 0.00005 -0.00006 0.00003 -0.00004 0.00001 0.00001 0.00005 -0.00007 0.00001 0.00001 -0.00002 0.00001 0.00004 -0.00005 0.00000 0.00001 -0.00001 -0.00001 -0.00004 0.00004 -0.00002 -0.00002 0.00004 -0.00002 -0.00015 -0.00045 -0.00052 -0.00033 -0.00041 0.00046 0.00059 0.00035 0.00048 -0.00109 -0.00081 -0.00097 -0.00069 0.00002 0.00010 -0.00010 -0.00002 0.00027 0.00024 0.00040 0.00037 0.00015 0.00007 0.00002 -0.00006 -0.00019 -0.00028 -0.00032 -0.00041 -0.00013 -0.00004 -0.00010 0.00000 -0.00002 -0.00012 -0.00031 -0.00041 -0.00013 -0.00011 -0.00006 -0.00004 -0.00121 -0.00111 -0.00126 -0.00117 -0.00023 -0.00027 -0.00018 -0.00022 0.00025 0.00019 0.00020 0.00014 -0.00062 -0.00063 -0.00072 -0.00073 -0.00010 -0.00016 0.00000 -0.00006 0.00008 0.00010 -0.00001 0.00001 0.00007 -0.00001 0.00011 0.00003 -0.00011 -0.00005 -0.00005 0.00000 0.00001 -0.00002 0.00006 0.00004 0.00002 0.00004 0.00000 0.00002 0.00003 0.00012 0.00010 0.00019 -0.00001 -0.00010 -0.00006 -0.00015 0.00000 0.00007 0.00003 0.00010 -0.00001 -0.00008 -0.00003 -0.00010 2.65940 1.86866 2.68427 2.70049 2.77595 2.68302 2.69748 2.77897 2.07213 2.67390 2.65330 2.06819 2.59077 2.07060 2.07533 2.59012 2.07788 2.78112 2.69700 2.69436 2.07850 2.78150 2.69693 2.69463 2.07826 2.66106 2.07005 2.66532 2.07409 2.66128 2.07034 2.66508 2.07400 2.67788 2.07130 2.67183 2.07082 2.67772 2.07131 2.67173 2.07082 2.07035 2.07030 1.93405 2.03726 2.16640 2.07953 2.05475 2.07542 2.15302 2.15308 2.07043 2.05967 2.04478 2.12227 2.11613 2.10425 2.10086 2.07807 2.20545 1.99495 2.08278 2.10089 2.09003 2.09227 2.21615 1.99962 2.06742 2.15532 2.07198 2.05589 2.20856 2.07709 1.99753 2.15707 2.07126 2.05485 2.21488 2.07029 1.99802 2.10960 2.09309 2.08049 2.11816 2.07647 2.08855 2.11047 2.09396 2.07875 2.11854 2.07624 2.08840 2.10415 2.08841 2.09062 2.09567 2.09195 2.09557 2.10392 2.08885 2.09042 2.09603 2.09187 2.09529 2.08290 2.09923 2.10105 2.08256 2.09935 2.10128 3.14124 -0.00048 0.00020 3.14148 -3.14133 -0.00005 3.14150 0.00003 -0.00015 3.14157 0.00060 -3.14109 -3.14093 0.00057 -0.00033 3.14157 3.14137 0.00009 0.00023 -3.14088 -3.14148 0.00059 -3.13794 0.00288 0.00377 -3.13860 -3.14159 -0.00026 -0.00013 3.14120 -0.00001 -3.14134 3.14111 -0.00022 -3.14150 -0.00008 0.00019 -3.14157 -3.14128 0.00114 0.00112 -3.13965 -0.00096 3.14079 3.14052 -0.00091 3.14141 -0.00010 -0.00007 -3.14158 -3.14136 0.00016 0.00013 -3.14154 0.00713 -3.13526 -3.13481 0.00598 -3.14150 0.00075 0.00044 -3.14049 3.14137 0.00000 -0.00055 3.14127 -0.00003 3.14158 3.14148 -0.00009 -0.00009 3.14158 3.14158 0.00006 -0.00010 -3.14147 3.14084 -0.00054 0.00032 -3.14139 -3.14150 -0.00002 0.00008 -3.14156 -3.14154 0.00001 -0.00002 -3.14157 3.14150 -0.00005 -0.00015 -3.14152 3.14122 -0.00014 0.00004 3.14141 -3.14143 -0.00007 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000107 0.000012 0.009079 0.001759 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.902947e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 2 3 3 3 4 5 6 6 7 7 8 9 9 10 10 10 11 12 12 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 5 41 4 5 7 4 6 9 24 8 8 25 11 26 27 13 28 11 14 15 29 13 16 17 30 18 31 19 32 20 33 21 34 22 35 22 36 23 37 23 38 39 40 1.4071 0.9889 1.4205 1.429 1.4691 1.4198 1.4275 1.4706 1.0965 1.415 1.404 1.0945 1.371 1.0957 1.0982 1.3706 1.0996 1.4718 1.4272 1.4258 1.0999 1.472 1.4272 1.4259 1.0998 1.4082 1.0954 1.4104 1.0976 1.4083 1.0956 1.4103 1.0975 1.4171 1.0961 1.4139 1.0958 1.417 1.0961 1.4138 1.0958 1.0956 1.0956 -DE/DX = 0.0001|-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|-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 5 4 4 5 4 4 6 2 2 3 1 1 2 3 3 8 2 2 11 5 5 6 3 3 13 11 11 14 7 7 10 13 13 16 9 9 12 10 10 18 10 10 19 12 12 20 12 12 21 14 14 22 15 15 22 16 16 23 17 17 23 18 18 19 20 20 21 1 2 2 2 3 3 3 4 4 4 5 5 5 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 23 23 23 41 5 7 7 6 9 9 3 24 24 2 8 8 8 25 25 11 26 26 6 27 27 13 28 28 14 15 15 10 29 29 16 17 17 12 30 30 18 31 31 19 32 32 20 33 33 21 34 34 22 35 35 22 36 36 23 37 37 23 38 38 19 39 39 21 40 40 110.8235 116.7322 124.1254 119.1423 117.7228 118.9149 123.3623 123.3632 118.6175 118.0193 117.1557 121.6068 121.2375 120.5703 120.366 119.0637 126.3742 114.2958 119.33 120.3739 119.746 119.8801 126.9738 114.5656 118.4606 123.4947 118.7121 117.7932 126.5364 119.0248 114.4388 123.5922 118.671 117.7368 126.9032 118.6233 114.4735 120.8722 119.9248 119.203 121.3618 118.9754 119.6628 120.9204 119.9725 119.1071 121.3818 118.9622 119.656 120.5585 119.6542 119.7873 120.0725 119.8595 120.0679 120.5448 119.68 119.7752 120.0935 119.8543 120.0522 119.3418 120.2793 120.3789 119.3226 120.2848 120.3926 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 41 41 5 5 7 7 4 4 7 7 4 4 5 5 6 6 9 9 4 4 9 9 4 4 6 6 1 1 2 2 3 3 25 25 2 2 26 26 3 3 28 28 14 14 15 15 11 11 15 15 11 11 14 14 16 16 17 17 13 13 17 17 13 13 16 16 10 10 31 31 10 10 32 32 12 12 33 33 12 12 34 34 14 14 35 35 15 15 36 36 16 16 37 37 17 17 38 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 5 5 4 4 4 4 5 5 5 5 7 7 7 7 4 4 4 4 6 6 6 6 9 9 9 9 8 8 8 8 8 8 8 8 11 11 11 11 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 13 13 13 13 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 22 22 22 22 23 23 23 23 23 23 23 2 8 3 24 3 24 1 8 1 8 11 26 11 26 2 24 2 24 8 25 8 25 13 28 13 28 6 27 6 27 5 27 5 27 10 29 10 29 12 30 12 30 7 29 7 29 18 31 18 31 19 32 19 32 9 30 9 30 20 33 20 33 21 34 21 34 22 35 22 35 22 36 22 36 23 37 23 37 23 38 23 38 19 39 19 39 18 39 18 39 21 40 21 40 20 40 20 179.9811 -0.0189 0.0369 180.0237 -179.9664 0.0205 179.9682 -0.0318 -0.0287 179.9713 0.0971 -179.925 -179.9062 0.0717 -0.0203 179.9928 179.993 0.0061 -0.0025 -179.9732 -180.0164 0.0129 -179.7989 0.1605 0.2152 -179.8255 -179.9889 0.0012 0.0111 180.0012 0.0068 -179.9833 179.9778 -0.0122 -179.9939 0.0019 0.0292 -179.975 -179.9747 0.0718 0.0674 -179.8861 0.0138 180.0178 180.0107 0.0147 180.003 0.0098 0.0061 -179.9871 -180.0011 -0.0021 -0.0041 -180.0051 0.4441 -179.6008 -179.5703 0.3848 -179.9891 0.0524 0.0251 -179.9334 179.9827 -0.0057 -0.0308 179.9807 -0.0056 179.9996 179.9877 -0.0071 0.0014 180.0023 180.0024 0.0033 -0.0059 -179.9916 179.953 -0.0327 0.0171 -179.9907 -179.9945 -0.0023 0.0027 -180.0048 -180.0025 -0.01 -0.0007 -179.9931 179.9985 0.0061 -0.0087 -179.9995 179.9771 -0.0138 0.0031 179.9939 -179.9891 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.23479999999984 AuxInfo=1/0/N:23,22,20,21,18,19,16,17,14,15,13,9,11,6,7,8,4,12,10,3,2,5,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:41OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2s3;s1s2;s3;s2;s5s6;s3;;s7s10;;s9s12;s10;s10;s12;s12;s14;s15;s16;s17;s18s19;s20s21;s4;s6;s7;s8;s9;s11;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.403521 0.000000 4.134180 2.399680 0.000000 3.670395 1.394963 1.385490 0.000000 1.363642 1.394982 2.770744 2.416043 0.000000 3.651325 2.789881 1.385339 2.415941 2.416034 0.000000 2.853282 1.456804 3.726658 2.457381 2.482363 4.246538 0.000000 2.374240 2.416025 2.399424 2.789655 1.394804 1.394898 3.757208 0.000000 5.607707 3.747700 1.473565 2.468854 4.244308 2.466730 4.925568 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0.8817 19.1539 -20.0356 -2.0621 2.0001 -2.3262 -8.3035 70.1318 0.3501 3.3630 -10.5179 4.2982 3.1392 6.8003 -8.8076 12.3011 -13924.5573 -2274.5921 -187.7737 -60.2689 106.0505 58.8446 -43.6357 -5.7318 5.7581 -2793.1140 -2949.3796 -574.7638 -27.2208 -23.0267 8.7752 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.23479999999984 AuxInfo=1/0/N:23,22,20,21,18,19,16,17,14,15,13,9,11,6,7,8,4,12,10,3,2,5,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:41OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2s3;s1s2;s3;s2;s5s6;s3;;s7s10;;s9s12;s10;s10;s12;s12;s14;s15;s16;s17;s18s19;s20s21;s4;s6;s7;s8;s9;s11;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.420265 0.000000 4.252390 2.500366 0.000000 3.701243 1.420489 1.419786 0.000000 1.407128 1.429035 2.845542 2.426138 0.000000 3.741687 2.866067 1.427467 2.437022 2.445972 0.000000 2.786840 1.469059 3.862964 2.552905 2.498990 4.334339 0.000000 2.463613 2.478259 2.459190 2.802437 1.415034 1.404027 3.807800 0.000000 5.721371 3.820825 1.470569 2.489458 4.315093 2.551285 5.040695 3.826688 0.000000 5.089190 3.913982 5.970639 4.551284 5.035080 6.729741 2.539304 6.338999 6.828647 0.000000 4.151717 2.535057 4.498993 3.079862 3.794793 5.288310 1.370958 5.006846 5.393544 1.471765 0.000000 8.121489 6.358914 3.922324 5.028859 6.721758 4.552993 7.574744 5.954355 2.543268 9.214787 7.825726 0.000000 6.673814 5.033043 2.542773 3.788671 5.281591 3.081470 6.335283 4.482388 1.370613 8.196602 6.756027 1.471982 0.000000 5.036034 4.545555 6.873631 5.487393 5.369385 7.408682 3.076831 6.765744 7.900388 1.427193 2.553689 10.365974 9.248475 0.000000 6.462741 5.024286 6.759840 5.364607 6.273039 7.707482 3.790800 7.499244 7.380328 1.425792 2.493028 9.589226 8.742987 2.442830 0.000000 8.802266 6.775268 4.556085 5.365415 7.397688 5.493382 7.807353 6.851980 3.086009 9.095459 7.807793 1.427155 2.555014 10.357460 9.257477 0.000000 9.071216 7.525596 5.031603 6.266629 7.703152 5.362620 8.818407 6.751031 3.792619 10.576674 9.165101 1.425925 2.492799 11.687915 10.995821 2.442186 0.000000 6.341200 5.951387 8.251105 6.851953 6.761335 8.815733 4.482331 8.163678 9.226234 2.466249 3.835040 11.654690 10.584994 1.408187 2.815081 11.561622 12.999976 0.000000 7.528287 6.328973 8.160450 6.758255 7.503128 9.072062 5.004353 8.784983 8.788706 2.472947 3.800662 10.972853 10.149791 2.825919 1.410448 10.590657 12.384602 2.443509 0.000000 10.210004 8.171964 5.961995 6.757628 8.804999 6.857193 9.167397 8.230920 4.491458 10.325306 9.090785 2.466899 3.836456 11.626702 10.374390 1.408298 2.814962 12.787768 11.663759 0.000000 10.446068 8.807627 6.336900 7.497042 9.066647 6.756771 10.045856 8.150640 5.007962 11.654403 10.283422 2.473195 3.800628 12.829299 11.954466 2.825167 1.410322 14.104638 13.316865 2.443154 0.000000 7.483521 6.727402 8.828682 7.408907 7.720332 9.572214 5.290567 9.084644 9.630468 2.860985 4.331804 11.940032 11.001068 2.453608 2.446833 11.677318 13.329402 1.417075 1.413880 12.814957 14.339502 0.000000 10.968151 9.099664 6.737123 7.715690 9.564142 7.410966 10.209075 8.813793 5.297518 11.548274 10.257870 2.861774 4.332761 12.808970 11.679725 2.453467 2.446937 14.014507 12.993366 1.416994 1.413827 14.109579 0.000000 4.585174 2.170757 2.163524 1.096517 3.422392 3.425575 2.781409 3.898898 2.665121 4.180695 2.781347 5.045432 4.035539 5.328884 4.734662 5.081839 6.396468 6.609744 6.145097 6.413820 7.502233 6.965903 7.517271 0.000000 4.619680 3.960382 2.194326 3.438165 3.430768 1.094461 5.428329 2.159188 2.803864 7.817045 6.369190 4.208534 2.810711 8.501718 8.767773 5.360113 4.756210 9.909088 10.141896 6.639741 6.166467 10.663303 6.991944 4.340565 0.000000 2.320349 2.164093 4.664457 3.479896 2.627669 4.864508 1.095710 4.041129 5.954133 2.793134 2.133484 8.497366 7.193916 2.781096 4.196521 8.817441 9.686685 4.150585 5.210775 10.192641 10.956604 5.199526 11.192207 3.850027 5.932869 0.000000 2.708476 3.468095 3.453286 3.900651 2.179563 2.171113 4.677896 1.098224 4.718556 7.214638 5.952166 6.616431 5.163908 7.492555 8.440263 7.642422 7.238840 8.864285 9.682248 8.986377 8.649143 9.877914 9.442612 4.997120 2.482820 4.714937 0.000000 6.221853 4.045812 2.171658 2.625426 4.848879 3.487813 5.028982 4.630837 1.099568 6.449730 5.094865 2.786446 2.126980 7.647762 6.806404 2.778376 4.189708 8.903144 8.195452 4.148580 5.204928 9.154364 5.195933 2.326680 3.877812 6.044553 5.608644 0.000000 4.845607 2.784633 4.150258 2.780565 4.193712 5.186718 2.133658 5.202286 4.780356 2.171469 1.099884 7.084111 6.149163 3.488678 2.623631 6.924293 8.466557 4.637702 4.032984 8.158212 9.505682 4.864382 9.376917 2.119472 6.215459 3.104029 6.237187 4.303822 0.000000 6.515933 5.239090 2.789806 4.187703 5.185607 2.776932 6.644392 4.143706 2.128913 8.724577 7.257504 2.171983 1.099770 9.662964 9.406589 3.489732 2.623678 11.037094 10.816809 4.638855 4.032933 11.570837 4.865131 4.674688 2.142531 7.386976 4.621038 3.097784 6.784554 0.000000 4.198243 4.193896 6.654548 5.344958 4.757069 6.985524 2.797420 6.172099 7.826206 2.190135 2.799706 10.349172 9.131487 1.095432 3.442206 10.490726 11.611378 2.165230 3.921242 11.813620 12.822295 3.439356 12.922332 5.408896 8.061990 2.138495 6.786192 7.726492 3.873466 9.425832 0.000000 6.833347 5.058830 6.425620 5.100044 6.417982 7.522756 4.055855 7.517130 6.843840 2.180304 2.684974 8.897767 8.178263 3.438092 1.097569 8.444962 10.319290 3.912649 2.174001 9.494897 11.197905 3.439112 10.832870 4.293625 8.537747 4.698016 8.526865 6.148247 2.342157 8.934034 4.352489 0.000000 8.355457 6.175008 4.206346 4.755529 6.973225 5.355617 7.068761 6.629445 2.810153 8.161337 6.932669 2.190740 2.802638 9.464167 8.242484 1.095583 3.442223 10.624466 9.555596 2.164412 3.920621 10.675745 3.438716 4.293689 5.443727 8.117547 7.525912 2.139875 5.993889 3.876127 9.671288 7.398119 0.000000 8.835316 7.550459 5.064354 6.411084 7.521792 5.094672 8.924919 6.423132 4.054539 10.874697 9.426886 2.180239 2.684123 11.895983 11.420613 3.437498 1.097520 13.247247 12.825272 3.912479 2.173773 13.684787 3.439055 6.719579 4.308926 9.708334 6.757999 4.690477 8.832615 2.341587 11.718692 10.825725 4.352783 0.000000 6.622454 6.606051 9.002703 7.634315 7.241938 9.438863 5.156040 8.656948 10.065354 3.455300 4.720928 12.536482 11.408364 2.170655 3.911170 12.514099 13.855123 1.096091 3.437264 13.767564 14.999917 2.180084 14.967012 7.499009 10.522805 4.619851 9.255927 9.815763 5.610395 11.791396 2.484963 5.008738 11.603303 14.045235 0.000000 8.548659 7.198860 8.849364 7.479344 8.437683 9.856426 5.945346 9.673870 9.337629 3.461093 4.667296 11.383990 10.676297 3.921742 2.174689 10.873183 12.807662 3.439427 1.095835 11.854652 13.653632 2.180016 13.221651 6.754674 10.905074 6.241460 10.609457 8.644844 4.701899 11.417087 5.017077 2.499221 9.806386 13.324801 4.346659 0.000000 10.818187 8.658965 6.617221 7.239358 9.426381 7.641459 9.524917 8.979641 5.166595 10.430565 9.292566 3.455946 4.722617 11.783388 10.328962 2.171038 3.911056 12.869084 11.554966 1.096097 3.436904 12.775100 2.179885 6.743621 7.530508 10.584914 9.800420 4.619812 8.294748 5.611756 12.067722 9.382345 2.483980 5.008575 13.885821 11.644956 0.000000 11.206810 9.699915 7.205971 8.431223 9.852764 7.475753 10.984072 8.843344 5.947727 12.675276 11.285541 3.461251 4.666921 13.822031 13.013707 3.920988 2.174518 15.115703 14.383226 3.439033 1.095835 15.385993 2.179799 8.506156 6.772002 11.860477 9.239697 6.235218 10.538700 4.701421 13.773506 12.273434 5.016455 2.498870 15.991920 14.735768 4.346226 0.000000 8.475961 7.813504 9.923706 8.503920 8.777209 10.663030 6.369232 10.152199 10.712223 3.956571 5.427334 12.999958 12.082578 3.445532 3.441592 12.698967 14.395507 2.184958 2.183143 13.807948 15.385555 1.095590 15.120217 8.047102 11.754865 6.222607 10.923300 10.213528 5.938028 12.662824 4.340687 4.345850 11.682262 14.766607 2.514013 2.516981 13.726578 16.438485 0.000000 12.059540 10.165816 7.823316 8.772767 10.654723 8.505867 11.245967 9.908915 6.376490 12.498200 11.241186 3.957332 5.428258 13.785425 12.558789 3.445466 3.441685 14.962670 13.843510 2.184921 2.183220 14.999769 1.095563 8.527098 8.072560 12.243002 10.530042 6.219515 10.328461 5.938669 13.935971 11.672766 4.339897 4.345752 15.933868 14.014028 2.513809 2.516882 15.991134 0.000000 0.988850 3.260944 4.709385 4.410727 1.986736 3.911997 3.772088 2.515982 6.168607 6.063740 5.139059 8.439358 6.969751 5.935088 7.445491 9.248467 9.267007 7.197150 8.489508 10.646733 10.666070 8.388594 11.301089 5.378238 4.613707 3.279511 2.333426 6.797327 5.808461 6.657333 5.034824 7.821628 8.900613 8.916341 7.391209 9.519456 11.326576 11.353634 9.356320 12.396620 0.000000 0.4452660 0.0829700 0.0699382 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 249 249 249 249 249 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 15225 NPrTT= 78352 LenC2= 11612 LenP2D= 36142. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 4.46D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 248 248 248 248 248 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -922.721701957562 -922.859700760248 -0.137998802686 -923.052077269663 -0.192376509415 -923.060105414235 -0.008028144572 -923.073320554895 -0.013215140660 -923.074599859539 -0.001279304644 -923.074635949650 -0.000036090112 -923.074651080066 -0.000015130416 -923.074773777179 -0.000122697114 -923.074784153372 -0.000010376193 -923.074781150872 0.000003002500 -923.074784659576 -0.000003508703 -923.074784755366 -0.000000095791 -923.074784755967 -0.000000000601 -923.074784756023 -0.000000000056 -923.074784756050 -0.000000000026 -923.074784756 16 9.197734057741e+02 -5.277956136921e+03 1.869170317300e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 234092 IEndB= 234092 NGot= 402653184 MDV= 402506755 LenX= 402506755 LenY= 402435558 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. -2.49767774e-01 5.77811727e-01 -5.75553045e-02 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 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.034250589 0.000655762 0.000469386 0.022483106 -0.020805883 0.000578912 -0.039338791 -0.027141407 0.001012835 -0.000406007 0.001795295 0.001036326 -0.019623178 0.003889310 0.001843620 0.005213542 0.030251980 -0.004416722 0.001880299 0.009632678 0.001950085 -0.013831773 0.002063270 -0.000850910 0.013209438 0.005933203 0.000222034 -0.040794394 0.021241058 0.000700904 0.007201129 -0.008771012 -0.000774923 0.019716893 0.010025799 0.001294721 -0.004006075 0.001112404 -0.001514240 0.026646166 0.011477547 0.002915479 0.004158578 -0.020835733 -0.003072165 -0.001736948 -0.021669621 0.002671082 -0.012954132 0.006496266 -0.003367993 0.006840034 0.008580679 0.001633244 0.000383511 -0.012608251 -0.000529770 0.004325777 -0.008587082 0.001762666 -0.009336326 0.005506951 -0.000582973 0.013471866 -0.007318960 0.001056421 -0.013346780 -0.008339678 0.001089151 0.003004359 -0.003609922 0.001384462 -0.006814078 -0.002064952 0.000813201 0.008399269 0.003892289 0.000120673 0.000392505 0.008361505 -0.000873188 -0.001538953 -0.008830097 0.002005603 -0.007736273 -0.003290124 -0.002684297 0.001440884 0.009117371 -0.001737563 -0.005847921 0.005260851 -0.000763192 -0.006761612 -0.001446759 -0.000682781 0.007273362 0.002057066 -0.000719341 0.001914164 0.006600308 -0.000715859 0.005435588 0.003966723 0.000411406 0.001132466 -0.006622451 -0.000256416 0.000906561 -0.006683067 0.000505338 -0.006250138 0.002395896 -0.000335171 0.006258194 -0.002760578 0.000121516 -0.005397537 -0.004038731 0.000143411 -0.000217365 0.015110096 -0.001864972 0.040794394 0.010369805 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -923.100572333286 -923.100646351235 -0.000074017948 -923.100644942104 0.000001409131 -923.100850938113 -0.000205996009 -923.100855837085 -0.000004898971 -923.100854188352 0.000001648733 -923.100856378110 -0.000002189759 -923.100856421741 -0.000000043630 -923.100856422154 -0.000000000413 -923.100856422349 -0.000000000196 -923.100856422331 0.000000000018 -923.100856422 11 9.182142130127e+02 -5.215968408328e+03 1.839040950847e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 234092 IEndB= 234092 NGot= 402653184 MDV= 402506755 LenX= 402506755 LenY= 402435558 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.802913 -9.974510 -9.921609 -9.918779 -9.918162 -9.917332 -9.916323 -9.914152 -9.909554 -9.907842 -9.907040 -9.906469 -9.906093 -9.905860 -9.905418 -9.905399 -9.905194 -9.905095 -9.905012 -9.904766 -9.903837 -9.903023 -9.902836 -0.980406 -0.789609 -0.778404 -0.776511 -0.734039 -0.719788 -0.693000 -0.689751 -0.674558 -0.673044 -0.647772 -0.641503 -0.583732 -0.580189 -0.558519 -0.547294 -0.542704 -0.531902 -0.508489 -0.499403 -0.484758 -0.466775 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22.760324 22.769429 22.777336 22.800197 22.815902 41.509086 29.116908 15.955635 15.953557 15.954316 15.955095 15.954026 15.955007 15.954493 15.953107 15.953397 15.955581 15.955512 15.954133 15.956310 15.953572 15.955634 15.955451 15.954562 15.954985 15.956383 15.954803 15.954623 15.953864 2.578998 1.532802 1.489426 1.491243 1.558203 1.559435 1.617867 1.639485 1.603080 1.602293 1.653985 1.718216 1.464990 1.632229 1.484291 1.431378 1.458541 1.571154 1.380994 1.551745 1.352236 1.057669 1.059712 1.289083 1.394309 1.313802 1.332655 1.373424 1.347967 1.328526 1.350412 1.329893 1.213271 1.212792 1.229756 1.391883 1.534902 1.645212 0.953864 0.949205 1.376765 1.447177 1.315453 1.540022 1.445381 1.534847 1.423526 1.490912 1.113256 1.163851 1.129221 1.356351 1.156867 1.132085 1.239379 1.440128 1.385203 1.382277 1.367121 1.363847 1.454073 1.554518 1.520551 1.484348 1.581995 1.369737 1.154142 1.183285 1.191535 1.671236 1.274786 1.631786 1.416973 1.352970 1.738735 1.133427 1.131116 1.174846 1.179814 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2.725980 2.879716 2.937680 3.075070 3.045982 2.862443 2.945786 2.810776 2.835341 2.788343 2.678346 2.660613 2.782223 2.676100 2.711498 2.787545 2.743475 2.932423 2.905858 2.786199 2.752381 2.796263 2.786637 2.826569 2.848941 2.887292 2.879157 2.880895 2.908295 5.023594 57.411611 57.407680 57.406938 57.408175 57.408228 57.412625 57.405551 57.405503 57.407113 57.400029 57.399051 57.400056 57.397335 57.397429 57.399321 57.396738 57.397768 57.397729 57.386444 57.380874 57.387920 57.383603 105.845768 9.182142130127D+02 PT4257.100S 2017-06-21T17:48:52.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.408403 0.317984 0.547156 -0.586875 0.141045 -0.409930 -0.297360 -0.466166 -0.348445 0.493340 -0.329422 0.491612 -0.327611 -0.398507 -0.430643 -0.398954 -0.428045 -0.260417 -0.244344 -0.257874 -0.243813 -0.247082 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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 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13229 0.85946 0.94694 0.89825 1.13867 1.00530 1.31307 0.39675 0.21949 0.52950 1.17431 0.81383 0.75044 0.44880 0.92289 0.89813 0.79715 -0.12437 -0.26790 0.22638 1.17434 0.81389 0.75336 0.41755 0.91718 0.90901 0.78292 -0.21429 -0.32377 0.20967 1.17435 0.81385 0.74581 0.61359 0.91679 0.93609 0.76233 0.16360 0.21159 0.25030 1.17444 0.81383 0.76956 0.37806 0.82688 0.88926 0.80987 0.03141 -0.02173 0.20522 1.17436 0.81400 0.75036 0.56345 0.93564 0.91578 0.76118 0.16360 0.08807 0.23751 1.17434 0.81391 0.74792 0.56320 0.91311 0.94900 0.75667 0.09683 0.05974 0.24052 1.17431 0.81408 0.74259 0.54579 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0.228368 0.258928 0.215753 0.217850 0.210643 0.209780 0.228727 0.224802 0.221736 0.224741 0.224215 0.225301 0.224092 0.225434 0.228411 0.228757 0.361468 0.00000 -2.35233275e-01 6.27685978e-01 -9.30936585e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5979 1.5954 -0.0237 1.7039 -121.1438 -102.9371 -147.4435 -0.9323 0.1672 -0.6976 2.6977 20.9044 -23.6020 -0.9323 0.1672 -0.6976 -6.9219 77.7653 1.7426 7.8800 -11.5584 -0.1250 3.4114 6.1007 -0.2248 0.4446 -14514.3732 -2331.4165 -166.1772 -66.5367 -8.0591 77.4970 6.5048 -30.4665 22.8382 -2892.5487 -3151.2219 -606.0903 -5.4762 -10.0194 0.6419 0 -923.1008564 5.856E-9 2.407E-5 2.0056567,15.5418746,-17.5475313,-0.6931328,0.1243082,-0.5186648 C01 [X(C22H18O1)] -0.2352333 0.627686 -0.0093094 @ 0.000091002 0.000073544 -0.000010689 0.000035414 -0.000027919 0.000016537 0.000027647 0.000030938 0.000009208 0.000039314 0.000006321 -0.000007992 -0.000143806 -0.000080894 -0.000008901 -0.000054440 -0.000036091 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-0.000005598 -0.000001378 0.000001545 -0.000003569 -0.000000779 0.000000920 -0.000007011 -0.000000483 0.000001392 0.000003470 -0.000000360 -0.000004862 0.000003658 -0.000000414 0.000003127 -0.000003320 -0.000001368 -0.000003260 0.000005654 0.000004979 0.000004921 0.000000354 0.000003045 -0.000010501 -0.000003022 0.000001745 280.23479999999984 AuxInfo=1/0/N:23,22,20,21,18,19,16,17,14,15,13,9,11,6,7,8,4,12,10,3,2,5,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:41OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2s3;s1s2;s3;s2;s5s6;s3;;s7s10;;s9s12;s10;s10;s12;s12;s14;s15;s16;s17;s18s19;s20s21;s4;s6;s7;s8;s9;s11;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000098013 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C22H18O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 280.23479999999984 0 1 AuxInfo=1/0/N:23,22,20,21,18,19,16,17,14,15,13,9,11,6,7,8,4,12,10,3,2,5,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:41OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2s3;s1s2;s3;s2;s5s6;s3;;s7s10;;s9s12;s10;s10;s12;s12;s14;s15;s16;s17;s18s19;s20s21;s4;s6;s7;s8;s9;s11;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3820.inp" -scrdir="/scratch/" chk=000098013-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000098013 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000133 0.000025 0.043276 0.009266 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.638144e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1535.6124096244 266 624 266 79 79 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.23479999999984 AuxInfo=1/0/N:23,22,20,21,18,19,16,17,14,15,13,9,11,6,7,8,4,12,10,3,2,5,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:41OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2s3;s1s2;s3;s2;s5s6;s3;;s7s10;;s9s12;s10;s10;s12;s12;s14;s15;s16;s17;s18s19;s20s21;s4;s6;s7;s8;s9;s11;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.420265 0.000000 4.252391 2.500367 0.000000 3.701243 1.420489 1.419787 0.000000 1.407129 1.429036 2.845543 2.426137 0.000000 3.741687 2.866067 1.427468 2.437022 2.445971 0.000000 2.786840 1.469058 3.862964 2.552904 2.498990 4.334339 0.000000 2.463613 2.478259 2.459190 2.802436 1.415034 1.404027 3.807799 0.000000 5.721371 3.820826 1.470568 2.489458 4.315093 2.551285 5.040694 3.826688 0.000000 5.089190 3.913981 5.970640 4.551284 5.035080 6.729741 2.539304 6.338999 6.828647 0.000000 4.151717 2.535056 4.498993 3.079861 3.794793 5.288310 1.370959 5.006846 5.393544 1.471765 0.000000 8.121489 6.358915 3.922324 5.028860 6.721759 4.552994 7.574744 5.954355 2.543268 9.214787 7.825726 0.000000 6.673814 5.033043 2.542772 3.788671 5.281591 3.081470 6.335282 4.482388 1.370613 8.196602 6.756026 1.471983 0.000000 5.036033 4.545554 6.873631 5.487392 5.369385 7.408681 3.076831 6.765743 7.900388 1.427193 2.553689 10.365974 9.248475 0.000000 6.462741 5.024285 6.759840 5.364606 6.273039 7.707482 3.790800 7.499243 7.380328 1.425792 2.493027 9.589226 8.742987 2.442830 0.000000 8.802266 6.775268 4.556084 5.365415 7.397688 5.493382 7.807352 6.851979 3.086009 9.095459 7.807792 1.427154 2.555014 10.357459 9.257476 0.000000 9.071216 7.525596 5.031603 6.266629 7.703152 5.362620 8.818406 6.751031 3.792619 10.576675 9.165101 1.425925 2.492799 11.687914 10.995821 2.442185 0.000000 6.341200 5.951386 8.251105 6.851952 6.761336 8.815732 4.482332 8.163677 9.226234 2.466248 3.835040 11.654691 10.584994 1.408188 2.815081 11.561621 12.999976 0.000000 7.528288 6.328973 8.160451 6.758255 7.503129 9.072062 5.004354 8.784983 8.788706 2.472947 3.800662 10.972854 10.149791 2.825920 1.410449 10.590657 12.384602 2.443508 0.000000 10.210004 8.171964 5.961994 6.757629 8.804998 6.857193 9.167396 8.230919 4.491457 10.325306 9.090784 2.466898 3.836455 11.626701 10.374389 1.408298 2.814961 12.787767 11.663759 0.000000 10.446068 8.807627 6.336900 7.497042 9.066647 6.756771 10.045856 8.150639 5.007962 11.654403 10.283421 2.473194 3.800628 12.829299 11.954465 2.825166 1.410322 14.104637 13.316864 2.443153 0.000000 7.483521 6.727402 8.828682 7.408907 7.720332 9.572214 5.290568 9.084644 9.630469 2.860985 4.331805 11.940033 11.001069 2.453609 2.446834 11.677318 13.329402 1.417075 1.413880 12.814957 14.339502 0.000000 10.968152 9.099664 6.737123 7.715690 9.564142 7.410967 10.209075 8.813793 5.297518 11.548274 10.257870 2.861773 4.332762 12.808970 11.679725 2.453468 2.446937 14.014507 12.993366 1.416994 1.413827 14.109580 0.000000 4.585173 2.170757 2.163524 1.096517 3.422392 3.425575 2.781408 3.898897 2.665122 4.180694 2.781346 5.045433 4.035539 5.328883 4.734661 5.081839 6.396469 6.609744 6.145097 6.413820 7.502233 6.965903 7.517271 0.000000 4.619680 3.960382 2.194326 3.438165 3.430768 1.094461 5.428329 2.159189 2.803864 7.817045 6.369190 4.208535 2.810710 8.501718 8.767773 5.360112 4.756209 9.909088 10.141897 6.639740 6.166466 10.663304 6.991944 4.340565 0.000000 2.320350 2.164093 4.664458 3.479896 2.627669 4.864509 1.095711 4.041129 5.954134 2.793134 2.133485 8.497367 7.193916 2.781096 4.196521 8.817441 9.686686 4.150584 5.210775 10.192641 10.956604 5.199526 11.192207 3.850027 5.932870 0.000000 2.708475 3.468095 3.453286 3.900650 2.179562 2.171112 4.677895 1.098224 4.718556 7.214638 5.952166 6.616432 5.163907 7.492554 8.440262 7.642421 7.238840 8.864285 9.682248 8.986376 8.649142 9.877914 9.442612 4.997120 2.482821 4.714937 0.000000 6.221853 4.045813 2.171658 2.625427 4.848879 3.487813 5.028982 4.630837 1.099568 6.449731 5.094865 2.786446 2.126980 7.647762 6.806404 2.778375 4.189708 8.903144 8.195453 4.148580 5.204928 9.154365 5.195933 2.326681 3.877811 6.044554 5.608644 0.000000 4.845607 2.784633 4.150259 2.780566 4.193712 5.186718 2.133658 5.202286 4.780356 2.171469 1.099884 7.084112 6.149164 3.488678 2.623630 6.924294 8.466557 4.637701 4.032984 8.158212 9.505682 4.864382 9.376918 2.119472 6.215460 3.104030 6.237187 4.303822 0.000000 6.515932 5.239090 2.789806 4.187703 5.185607 2.776931 6.644391 4.143706 2.128913 8.724577 7.257503 2.171984 1.099771 9.662964 9.406588 3.489733 2.623678 11.037094 10.816810 4.638854 4.032933 11.570837 4.865131 4.674688 2.142530 7.386976 4.621037 3.097784 6.784554 0.000000 4.198243 4.193895 6.654548 5.344958 4.757070 6.985523 2.797421 6.172099 7.826207 2.190135 2.799706 10.349172 9.131487 1.095432 3.442206 10.490725 11.611378 2.165230 3.921243 11.813620 12.822295 3.439356 12.922333 5.408896 8.061990 2.138494 6.786192 7.726493 3.873466 9.425831 0.000000 6.833348 5.058830 6.425621 5.100044 6.417983 7.522756 4.055855 7.517130 6.843841 2.180304 2.684974 8.897768 8.178263 3.438092 1.097569 8.444962 10.319290 3.912648 2.174001 9.494898 11.197905 3.439112 10.832871 4.293626 8.537747 4.698016 8.526865 6.148248 2.342157 8.934035 4.352489 0.000000 8.355457 6.175008 4.206346 4.755530 6.973225 5.355617 7.068761 6.629445 2.810153 8.161337 6.932669 2.190739 2.802638 9.464167 8.242484 1.095583 3.442223 10.624466 9.555596 2.164411 3.920620 10.675746 3.438716 4.293690 5.443727 8.117548 7.525912 2.139875 5.993890 3.876127 9.671289 7.398120 0.000000 8.835317 7.550460 5.064354 6.411085 7.521792 5.094673 8.924919 6.423132 4.054540 10.874698 9.426886 2.180239 2.684124 11.895983 11.420613 3.437498 1.097520 13.247247 12.825272 3.912479 2.173773 13.684788 3.439055 6.719579 4.308926 9.708335 6.757999 4.690477 8.832615 2.341587 11.718693 10.825726 4.352783 0.000000 6.622454 6.606050 9.002703 7.634315 7.241938 9.438863 5.156040 8.656947 10.065354 3.455299 4.720928 12.536482 11.408363 2.170655 3.911169 12.514099 13.855123 1.096091 3.437264 13.767564 14.999917 2.180083 14.967011 7.499009 10.522805 4.619851 9.255926 9.815764 5.610394 11.791395 2.484963 5.008737 11.603303 14.045235 0.000000 8.548659 7.198860 8.849365 7.479344 8.437683 9.856427 5.945346 9.673870 9.337630 3.461093 4.667296 11.383990 10.676297 3.921742 2.174689 10.873183 12.807663 3.439427 1.095835 11.854652 13.653632 2.180016 13.221651 6.754674 10.905074 6.241460 10.609456 8.644845 4.701898 11.417087 5.017077 2.499221 9.806387 13.324802 4.346658 0.000000 10.818187 8.658965 6.617220 7.239359 9.426380 7.641459 9.524916 8.979641 5.166594 10.430565 9.292566 3.455945 4.722617 11.783388 10.328962 2.171038 3.911056 12.869083 11.554966 1.096097 3.436904 12.775101 2.179884 6.743621 7.530507 10.584915 9.800419 4.619811 8.294748 5.611756 12.067722 9.382346 2.483980 5.008575 13.885820 11.644956 0.000000 11.206810 9.699915 7.205971 8.431224 9.852764 7.475754 10.984072 8.843344 5.947727 12.675276 11.285541 3.461251 4.666921 13.822031 13.013707 3.920989 2.174518 15.115703 14.383227 3.439033 1.095835 15.385993 2.179800 8.506157 6.772001 11.860478 9.239697 6.235218 10.538701 4.701421 13.773506 12.273434 5.016455 2.498869 15.991920 14.735769 4.346226 0.000000 8.475961 7.813503 9.923706 8.503919 8.777210 10.663030 6.369232 10.152199 10.712223 3.956570 5.427334 12.999958 12.082578 3.445533 3.441592 12.698967 14.395506 2.184958 2.183142 13.807948 15.385554 1.095590 15.120217 8.047102 11.754865 6.222607 10.923299 10.213528 5.938027 12.662824 4.340687 4.345849 11.682262 14.766607 2.514013 2.516980 13.726578 16.438485 0.000000 12.059540 10.165817 7.823315 8.772768 10.654722 8.505868 11.245966 9.908915 6.376490 12.498200 11.241185 3.957332 5.428259 13.785425 12.558789 3.445466 3.441685 14.962670 13.843510 2.184921 2.183220 14.999769 1.095563 8.527099 8.072560 12.243003 10.530042 6.219515 10.328462 5.938669 13.935972 11.672766 4.339897 4.345752 15.933867 14.014028 2.513809 2.516882 15.991134 0.000000 0.988850 3.260944 4.709385 4.410726 1.986736 3.911996 3.772088 2.515982 6.168607 6.063740 5.139059 8.439359 6.969750 5.935087 7.445490 9.248466 9.267007 7.197150 8.489508 10.646732 10.666070 8.388594 11.301088 5.378238 4.613707 3.279510 2.333426 6.797327 5.808460 6.657332 5.034824 7.821628 8.900613 8.916341 7.391209 9.519456 11.326576 11.353634 9.356320 12.396620 0.000000 C22H18O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.23479999999984 AuxInfo=1/0/N:23,22,20,21,18,19,16,17,14,15,13,9,11,6,7,8,4,12,10,3,2,5,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:41OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2s3;s1s2;s3;s2;s5s6;s3;;s7s10;;s9s12;s10;s10;s12;s12;s14;s15;s16;s17;s18s19;s20s21;s4;s6;s7;s8;s9;s11;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4452660 0.0829700 0.0699382 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= 15225 NPrTT= 78352 LenC2= 11612 LenP2D= 36142. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 4.46D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 248 248 248 248 248 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -922.781955165700 -922.899031637079 -0.117076471379 -923.071269286735 -0.172237649656 -923.080236953243 -0.008967666508 -923.098478251211 -0.018241297968 -923.100556124895 -0.002077873684 -923.100611211664 -0.000055086769 -923.100634446484 -0.000023234820 -923.100846977843 -0.000212531359 -923.100854728736 -0.000007750893 -923.100850246333 0.000004482403 -923.100855546015 -0.000005299682 -923.100855702780 -0.000000156765 -923.100855703419 -0.000000000638 -923.100855703522 -0.000000000104 -923.100855703558 -0.000000000035 -923.100855704 16 9.182142306098e+02 -5.215968501881e+03 1.839041005944e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 234532 IEndB= 234532 NGot= 402653184 MDV= 402506315 LenX= 402506315 LenY= 402435118 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 402652504 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= 630000000 NMat= 126 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= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.48D-14 1.00D-09 XBig12= 1.89D+03 3.00D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.48D-14 1.00D-09 XBig12= 2.85D+02 3.20D+00. 123 vectors produced by pass 2 Test12= 1.48D-14 1.00D-09 XBig12= 1.23D+00 1.00D-01. 123 vectors produced by pass 3 Test12= 1.48D-14 1.00D-09 XBig12= 4.93D-04 1.51D-03. 93 vectors produced by pass 4 Test12= 1.48D-14 1.00D-09 XBig12= 7.05D-08 2.59D-05. 13 vectors produced by pass 5 Test12= 1.48D-14 1.00D-09 XBig12= 8.41D-12 4.97D-07. 2 vectors produced by pass 6 Test12= 1.48D-14 1.00D-09 XBig12= 3.42D-15 3.93D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 600 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 324.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 567.286 7.883 313.770 0.286 0.214 91.397 1000.459 26.373 695.358 0.873 0.562 134.755 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4054.100S 2017-06-21T18:05:56.000+02:00 -18.80291 -9.97451 -9.92161 -9.91878 -9.91816 -9.91733 -9.91632 -9.91415 -9.90955 -9.90784 -9.90704 -9.90647 -9.90609 -9.90586 -9.90542 -9.90540 -9.90519 -9.90509 -9.90501 -9.90477 -9.90384 -9.90302 -9.90284 -0.98041 -0.78961 -0.77840 -0.77651 -0.73404 -0.71979 -0.69300 -0.68975 -0.67456 -0.67304 -0.64777 -0.64150 -0.58373 -0.58019 -0.55852 -0.54729 -0.54270 -0.53190 -0.50849 -0.49940 -0.48476 -0.46677 -0.45782 -0.44605 -0.42729 -0.41790 -0.40789 -0.40556 -0.39494 -0.39320 -0.38174 -0.38149 -0.37207 -0.37013 -0.36930 -0.36805 -0.34871 -0.34133 -0.33389 -0.33096 -0.32754 -0.31311 -0.31209 -0.30824 -0.30384 -0.29794 -0.29319 -0.29089 -0.28212 -0.26447 -0.24049 -0.22837 -0.22628 -0.22493 -0.18853 -0.17388 -0.08478 -0.07694 -0.03734 -0.03587 -0.03012 -0.01581 0.01537 0.02370 0.04456 0.07811 0.08794 0.09472 0.09826 0.10347 0.10701 0.11148 0.11684 0.12011 0.12654 0.13222 0.13366 0.13931 0.14113 0.14768 0.14795 0.15396 0.16700 0.18367 0.19246 0.19639 0.20008 0.20598 0.21849 0.22238 0.22921 0.23253 0.24119 0.24854 0.25467 0.25912 0.26724 0.26770 0.26839 0.27524 0.27835 0.28175 0.28553 0.29401 0.29631 0.29634 0.30064 0.31589 0.31930 0.32282 0.32476 0.32669 0.33124 0.33685 0.33737 0.34326 0.34682 0.35259 0.35675 0.35898 0.36348 0.36599 0.37004 0.37321 0.38400 0.38605 0.38776 0.39196 0.39734 0.40048 0.40173 0.40653 0.41117 0.41196 0.41908 0.41916 0.42589 0.43082 0.43262 0.43875 0.44656 0.45402 0.45494 0.45904 0.46431 0.47765 0.48578 0.48878 0.49482 0.50468 0.51171 0.51933 0.53571 0.54643 0.55071 0.55410 0.56662 0.57621 0.59160 0.61003 0.61779 0.62689 0.63308 0.63774 0.65277 0.65987 0.67425 0.68176 0.68803 0.69919 0.71147 0.71284 0.72958 0.73559 0.75559 0.76683 0.80063 0.84353 0.86505 0.88955 0.89858 0.90604 0.91012 0.92706 0.93919 0.94103 0.95208 0.96218 0.97128 0.98183 0.98706 0.99107 1.02581 1.04371 1.04803 1.05804 1.06591 1.08237 1.10088 1.11983 1.13609 1.14693 1.15279 1.19484 1.20798 1.21467 1.23947 1.26861 1.27810 1.29143 1.29700 1.32133 1.33739 1.38309 1.43817 1.47648 1.47854 1.50307 1.54263 1.71691 22.25296 22.37502 22.41213 22.50291 22.51500 22.53868 22.55415 22.55600 22.56941 22.61095 22.61781 22.64468 22.67419 22.68545 22.69998 22.72258 22.74749 22.76032 22.76943 22.77734 22.80020 22.81590 41.50909 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.439727 0.360365 0.560168 -0.588303 0.123179 -0.403978 -0.315254 -0.410089 -0.348260 0.496618 -0.319311 0.498968 -0.334800 -0.396390 -0.410379 -0.395768 -0.409164 -0.238399 -0.240450 -0.238361 -0.240178 -0.246629 -0.247442 0.224570 0.228368 0.258929 0.215755 0.217851 0.210645 0.209781 0.228725 0.224802 0.221734 0.224744 0.224216 0.225301 0.224092 0.225432 0.228411 0.228759 0.361469 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 C C C C C C C C C C C C C C C C C C C C C C -0.078258 0.360365 0.560168 -0.363734 0.123179 -0.175610 -0.056325 -0.194335 -0.130409 0.496618 -0.108666 0.498968 -0.125019 -0.167665 -0.185577 -0.174034 -0.184420 -0.014183 -0.015149 -0.014268 -0.014746 -0.018218 -0.018683 0.00000 2.30541456e-01 6.29490502e-01 -1.82958981e-04 5.67285928e+02 7.88336778e+00 3.13769519e+02 2.85528197e-01 2.13849080e-01 9.13969429e+01 -4.8614 -3.3132 -0.0010 0.0001 0.0010 3.6215 12.9499 19.6593 31.5174 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.7800 19.6114 31.5165 47.1867 56.8530 80.3575 93.3070 96.1198 153.8077 168.6343 187.5386 224.3203 235.1320 253.6440 278.9036 291.7162 355.5607 366.4662 403.2351 403.6978 412.3775 436.3463 448.2673 486.2907 494.6683 514.3230 523.7266 566.2690 605.9053 615.1828 615.7627 622.4068 634.4677 694.7463 695.5930 735.6076 766.1792 771.1067 773.0095 779.3247 803.6807 842.5442 845.1670 846.7532 860.7553 867.2215 886.0988 910.9531 925.0187 928.1286 930.7040 963.8917 974.7465 976.9670 980.7066 987.0750 987.2234 989.2197 995.6400 1001.9377 1026.0090 1026.5103 1074.8478 1082.5631 1083.8258 1160.4669 1171.5015 1172.0282 1176.9269 1191.1049 1191.2818 1209.6235 1232.6849 1236.0870 1261.1483 1281.3845 1301.7679 1305.2894 1315.6038 1335.3969 1338.8214 1342.3751 1383.8961 1386.6061 1400.6118 1423.7707 1440.9944 1442.6646 1482.1854 1486.3086 1502.3253 1579.8352 1580.8695 1587.2396 1600.3537 1609.5431 1614.6361 1644.6401 1646.4563 3086.7384 3087.1981 3097.5848 3110.6095 3115.4199 3115.6720 3123.9244 3124.8766 3129.4778 3136.9568 3136.9842 3140.3291 3146.8768 3149.2010 3153.9683 3164.1572 3164.2889 3587.6538 3.6270 3.6833 5.7235 5.1470 4.9492 4.9758 3.7341 3.3648 5.4570 3.1123 5.9349 2.2199 5.9934 3.0173 5.8885 4.1587 1.1081 4.2385 2.8006 2.7899 4.7209 4.9637 2.9103 5.4816 2.8852 3.0466 5.8207 5.2259 3.3275 6.4385 6.4328 6.2684 6.3165 1.7409 1.6629 2.5149 1.7738 5.8070 2.0358 6.1775 1.5030 1.2961 1.2816 4.5525 4.1072 1.6275 1.7119 1.5652 1.6810 1.7882 1.3945 3.3324 1.3826 1.3911 1.1820 6.1296 6.0778 1.2589 1.2821 1.1811 2.2039 2.1826 2.4156 1.6289 1.6108 1.3414 1.0998 1.0646 1.4325 1.1304 1.1214 2.5662 1.7629 1.6027 1.7787 2.1278 1.5556 2.6736 1.4063 1.3839 1.2938 1.3148 6.3327 6.3034 4.9527 3.4683 2.3037 2.3960 2.2782 2.3675 2.8979 5.8051 5.6546 6.0395 5.7420 5.9168 6.0740 5.3254 5.3859 1.0895 1.0913 1.0859 1.0889 1.0869 1.0869 1.0856 1.0860 1.0900 1.0911 1.0906 1.0895 1.0959 1.0950 1.0942 1.1014 1.1014 1.0660 0.0003 0.0008 0.0033 0.0068 0.0094 0.0189 0.0192 0.0183 0.0761 0.0521 0.1230 0.0658 0.1952 0.1144 0.2699 0.2085 0.0825 0.3354 0.2683 0.2679 0.4730 0.5568 0.3446 0.7638 0.4160 0.4748 0.9407 0.9873 0.7197 1.4356 1.4371 1.4307 1.4981 0.4951 0.4740 0.8018 0.6135 2.0344 0.7167 2.2105 0.5720 0.5421 0.5394 1.9232 1.7929 0.7212 0.7919 0.7653 0.8475 0.9076 0.7117 1.8242 0.7740 0.7823 0.6698 3.5187 3.4900 0.7258 0.7488 0.6986 1.3669 1.3550 1.6442 1.1247 1.1148 1.0643 0.8893 0.8616 1.1690 0.9449 0.9376 2.2123 1.5782 1.4428 1.6668 2.0585 1.5531 2.6838 1.4341 1.4541 1.3663 1.3959 7.1457 7.1405 5.7243 4.1424 2.8184 2.9380 2.9488 3.0815 3.8536 8.5365 8.3262 8.9646 8.6645 9.0312 9.3298 8.4868 8.6022 6.1160 6.1279 6.1386 6.2076 6.2155 6.2167 6.2420 6.2480 6.2895 6.3259 6.3232 6.3304 6.3941 6.3983 6.4132 6.4972 6.4977 8.0844 0.0006 0.0009 0.0544 1.3887 0.8859 0.4807 0.2353 0.4176 0.1828 0.0204 0.0528 0.5902 1.4474 0.1997 1.4728 1.2107 133.1520 1.8280 0.0093 0.0811 7.1271 7.7516 0.3240 27.1581 0.1399 33.7102 18.4517 21.1381 10.4696 0.3363 0.0596 1.2564 0.3693 94.8356 0.0199 29.8303 16.5117 10.0636 52.9876 5.7801 50.3697 0.0224 0.3504 2.6012 3.7484 4.6692 1.3258 3.8225 0.8507 2.7500 0.8563 4.0806 0.3536 0.0000 36.8413 0.1991 0.1972 24.2468 11.3819 51.9059 6.8176 7.8036 138.9899 10.3268 19.5521 92.8266 1.4165 0.8161 8.7748 1.9669 0.6023 15.7038 0.9239 18.0698 97.7568 13.5058 7.6809 3.4654 0.9949 5.9102 4.0971 1.4709 1.8902 2.4422 25.4453 32.7774 10.8166 9.5681 16.4619 13.1880 98.7529 3.5295 0.7322 3.0234 41.6804 6.0320 27.0047 8.9848 2.4104 20.9503 1.2332 43.2880 23.6601 13.0605 11.7676 2.6458 3.6949 8.3488 11.4891 26.0175 11.7473 43.1515 36.5533 11.6605 60.1028 22.3514 67.3470 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.01 0.00 0.00 0.03 0.00 0.00 0.04 0.00 0.00 0.05 0.00 0.00 0.02 0.00 0.00 0.03 0.00 0.00 0.03 0.00 0.00 0.02 0.00 0.00 0.06 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 0.03 0.00 0.00 -0.08 0.00 0.00 0.22 0.00 0.00 -0.23 0.00 0.00 0.02 0.00 0.00 -0.10 0.00 0.00 0.22 0.00 0.00 -0.23 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.07 0.00 0.00 0.04 0.00 0.00 0.05 0.00 0.00 0.01 0.00 0.00 0.14 0.00 0.00 -0.04 0.00 0.00 -0.14 0.00 0.00 0.09 0.00 0.00 -0.12 0.00 0.00 0.41 0.00 0.00 -0.41 0.00 0.00 0.06 0.00 0.00 -0.15 0.00 0.00 0.40 0.00 0.00 -0.41 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 0.00 -0.04 0.00 0.00 -0.02 0.00 0.00 -0.04 0.00 0.00 -0.07 0.00 0.00 0.02 0.00 0.00 -0.07 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 -0.06 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.23 0.00 0.00 -0.21 0.00 0.00 -0.02 0.00 0.00 0.07 0.00 0.00 0.27 0.00 0.00 -0.18 0.00 0.00 0.01 0.00 0.00 0.09 0.00 0.00 0.06 0.00 0.00 0.06 0.00 0.00 0.02 0.00 0.00 -0.09 0.00 0.00 0.10 0.00 0.00 -0.09 0.00 0.00 -0.03 0.00 0.00 -0.18 0.00 0.00 0.00 0.00 0.00 0.40 0.00 0.00 -0.40 0.00 0.00 -0.07 0.00 0.00 0.09 0.00 0.00 0.46 0.00 0.00 -0.34 0.00 0.00 -0.02 0.00 0.00 0.14 0.00 0.00 0.09 0.00 0.00 0.08 0.00 0.00 -0.05 -0.01 0.10 0.00 -0.01 0.10 0.00 -0.01 0.11 0.00 0.00 0.11 0.00 -0.01 0.10 0.00 -0.01 0.11 0.00 0.00 0.08 0.00 -0.01 0.10 0.00 -0.02 0.09 0.00 0.08 -0.01 0.00 0.05 0.06 0.00 -0.06 -0.02 0.00 -0.01 0.04 0.00 0.04 -0.07 0.00 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