Gaussian 09 GINC-KIMIK2019 CBGUSER 000220725 EM64L-G09RevD.01 5-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 248.19139999999987 0 1 AuxInfo=1/0/N:7,8,19,20,5,6,17,18,9,10,3,4,15,16,11,12,13,14,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:34O1O1C3C3CCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s4;s9;s10s11;s1s11;s2s12;s13;s14s15;s15;s16;s17;s18s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11715.inp" -scrdir="/scratch/" chk=000220725.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000220725 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 14 15 15 16 17 17 18 18 19 19 20 13 14 4 5 9 6 10 7 21 22 8 23 24 8 25 26 27 28 11 29 12 30 12 13 14 15 16 16 17 18 19 31 20 32 20 33 34 1.2153 1.2153 1.4073 1.5032 1.4062 1.5032 1.4062 1.5335 1.1125 1.1099 1.5335 1.1125 1.1098 1.5318 1.106 1.1078 1.106 1.1078 1.3963 1.0951 1.3963 1.0951 1.4063 1.4936 1.4936 1.4971 1.4971 1.406 1.3994 1.3994 1.4006 1.0947 1.4006 1.0947 1.3961 1.0902 1.0902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 3 3 6 3 3 3 7 7 21 4 4 4 8 8 23 5 5 5 8 8 25 6 6 6 7 7 27 3 3 11 4 4 12 9 9 12 10 10 11 1 1 11 2 2 12 13 13 16 14 14 15 15 15 19 16 16 20 17 17 20 18 18 19 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 5 9 9 6 10 10 7 21 22 21 22 22 8 23 24 23 24 24 8 25 26 25 26 26 7 27 28 27 28 28 11 29 29 12 30 30 12 13 13 11 14 14 11 15 15 12 16 16 16 17 17 15 18 18 19 31 31 20 32 32 20 33 33 19 34 34 121.941 119.4229 118.6225 121.9395 119.4232 118.6237 113.0841 108.3973 110.3009 109.7058 109.5248 105.5463 113.0811 108.3977 110.3024 109.7062 109.5256 105.5464 110.6225 109.9104 109.8624 110.3564 109.9198 106.0703 110.6212 109.911 109.8623 110.3569 109.92 106.0705 120.9025 120.3047 118.7928 120.9025 120.3047 118.7928 119.6745 118.8065 121.519 119.6744 118.8066 121.5191 121.6915 121.2725 117.036 121.6916 121.2726 117.0358 121.445 118.7254 119.8296 121.445 118.7254 119.8296 120.1339 119.2589 120.6072 120.1339 119.259 120.6071 120.0365 119.7639 120.1995 120.0365 119.7639 120.1995 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 9 9 4 4 4 9 9 9 4 4 5 5 3 3 3 10 10 10 3 3 6 6 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 3 3 29 29 4 4 30 30 9 9 13 13 9 9 12 12 10 10 11 11 1 1 11 11 2 2 12 12 13 13 17 17 13 13 16 16 14 14 15 15 15 15 31 31 16 16 32 32 17 17 33 33 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 4 4 4 4 5 5 5 5 5 5 9 9 9 9 6 6 6 6 6 6 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 6 10 6 10 7 21 22 7 21 22 11 29 11 29 8 23 24 8 23 24 12 30 12 30 8 25 26 8 25 26 8 25 26 7 27 28 7 27 28 7 27 28 6 27 28 6 27 28 6 27 28 12 13 12 13 11 14 11 14 10 14 10 14 1 15 1 15 2 16 2 16 16 17 16 17 15 18 15 18 14 18 14 18 19 31 19 31 20 32 20 32 20 33 20 33 19 34 19 34 18 34 18 34 2.7267 -178.636 -178.6382 -0.0009 -17.4001 104.473 -140.427 163.9543 -74.1726 40.9274 0.0213 -179.9762 178.7018 -1.2957 -17.4174 104.4545 -140.4443 163.9348 -74.1933 40.9079 0.0154 -179.987 178.698 -1.3044 46.3198 168.434 -75.2142 -74.816 47.2981 163.65 169.7757 -68.1102 48.2417 46.3367 168.451 -75.1967 -74.7979 47.3164 163.6688 169.7929 -68.0927 48.2596 -61.7222 176.4253 59.7771 176.4255 54.573 -62.0752 59.778 -62.0745 -178.7228 -0.0554 179.9598 179.9421 -0.0427 -0.0495 179.9611 179.9528 -0.0365 0.0691 -179.9419 -179.9466 0.0424 0.0852 -179.9642 -179.8993 0.0514 -0.038 179.8759 179.9729 -0.1132 179.8781 -0.1225 -0.0727 179.9267 -179.994 0.0022 0.0917 -179.9121 0.0001 -179.996 -179.9993 0.0046 -179.9994 -0.0016 0.0 179.9978 179.9989 -0.0079 -0.0049 179.9883 -0.0044 179.9956 179.9979 -0.0021 0.0006 179.9982 -179.9926 0.0051 0.0041 -179.9935 -179.9959 0.0064 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 204 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 34 34 34 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= 11026 NPrTT= 57078 LenC2= 9675 LenP2D= 31815. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.49D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00553 0.00576 0.00827 0.00860 0.01051 0.01305 0.01441 0.01507 0.01631 0.01648 0.01698 0.01791 0.01874 0.02069 0.02070 0.02074 0.02088 0.02088 0.02088 0.02107 0.02108 0.02120 0.02713 0.03065 0.04038 0.04290 0.04513 0.04906 0.05292 0.05754 0.05945 0.07252 0.07916 0.07923 0.09352 0.09563 0.09599 0.11435 0.12163 0.15414 0.15923 0.16000 0.16000 0.16000 0.16000 0.18417 0.18916 0.21008 0.22000 0.22650 0.22939 0.23852 0.24359 0.24498 0.24998 0.25000 0.25000 0.25000 0.25004 0.28068 0.28388 0.28422 0.29912 0.31320 0.31575 0.31859 0.32234 0.32339 0.32393 0.32616 0.32642 0.32835 0.32868 0.32895 0.33022 0.33043 0.34225 0.34240 0.34278 0.34278 0.34787 0.34793 0.38663 0.40462 0.41307 0.41605 0.42411 0.44326 0.45228 0.45562 0.45621 0.45629 0.45785 0.46557 0.66412 0.97515 RFO step: Lambda=-2.11234794D-07. 1 2 3 0.00105569 0.00000108 0.00000000 0.00000110 0.00000045 0.00000045 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 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 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 2.40651 2.40651 2.70236 2.88227 2.67144 2.88227 2.67144 2.91847 2.09836 2.09125 2.91846 2.09836 2.09125 2.91917 2.08975 2.09472 2.08975 2.09472 2.66865 2.07179 2.66864 2.07179 2.69770 2.82016 2.82016 2.82987 2.82987 2.69539 2.67720 2.67720 2.66289 2.06851 2.66289 2.06851 2.68037 2.06972 2.06972 2.11901 2.07732 2.08673 2.11900 2.07732 2.08673 1.97855 1.89076 1.90977 1.90032 1.93162 1.84774 1.97853 1.89077 1.90978 1.90031 1.93163 1.84774 1.92450 1.91385 1.91847 1.93190 1.90671 1.86760 1.92449 1.91385 1.91847 1.93190 1.90672 1.86760 2.12695 2.10250 2.05374 2.12695 2.10250 2.05374 2.07890 2.08657 2.11771 2.07890 2.08657 2.11771 2.12042 2.11340 2.04937 2.12042 2.11340 2.04937 2.11610 2.07847 2.08861 2.11610 2.07847 2.08861 2.09964 2.06083 2.12271 2.09964 2.06083 2.12271 2.09493 2.09471 2.09354 2.09493 2.09471 2.09354 0.04280 -3.11622 -3.11623 0.00793 -0.30697 1.80421 -2.47225 2.85216 -1.31985 0.68687 -0.00497 3.13608 3.11951 -0.02263 -0.30706 1.80410 -2.47235 2.85205 -1.31997 0.68676 -0.00497 3.13609 3.11952 -0.02260 0.82492 2.95644 -1.27823 -1.28087 0.85066 2.89917 2.97826 -1.17340 0.87511 0.82501 2.95652 -1.27814 -1.28077 0.85074 2.89926 2.97835 -1.17332 0.87520 -1.09797 3.06438 1.01221 3.06438 0.94355 -1.10862 1.01221 -1.10862 3.12240 -0.00117 3.14051 3.14095 -0.00056 -0.00117 3.14052 3.14094 -0.00056 0.00425 -3.13744 -3.13743 0.00406 -0.00191 3.13833 3.13977 -0.00318 -0.00234 3.13888 3.13935 -0.00262 3.14122 -0.00037 0.00098 -3.14061 -3.14155 0.00006 0.00042 -3.14116 0.00032 -3.14129 -3.14127 0.00030 3.14144 -0.00027 -0.00016 3.14132 3.14143 -0.00027 -0.00015 3.14134 -0.00015 3.14149 3.14157 0.00002 -0.00015 3.14149 3.14155 0.00000 0.00030 -3.14134 -3.14134 0.00020 -0.00008 -0.00008 -0.00001 -0.00001 0.00005 -0.00001 0.00005 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00005 0.00002 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00005 0.00005 0.00004 0.00004 0.00004 0.00000 0.00000 0.00004 0.00000 0.00004 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00005 0.00002 -0.00004 0.00003 -0.00002 0.00000 -0.00002 0.00001 0.00004 0.00005 -0.00003 -0.00002 0.00001 0.00002 -0.00001 0.00000 0.00002 0.00002 0.00001 0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 0.00005 0.00014 0.00005 0.00014 0.00005 0.00004 -0.00001 -0.00002 0.00004 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00003 0.00001 0.00003 0.00001 0.00000 0.00003 0.00003 0.00006 0.00006 -0.00004 0.00004 0.00004 0.00004 0.00001 0.00004 0.00001 0.00004 0.00001 0.00001 -0.00002 -0.00005 0.00007 -0.00002 -0.00005 0.00007 -0.00008 0.00006 -0.00012 0.00003 0.00005 0.00007 -0.00008 0.00006 -0.00012 0.00003 0.00005 0.00007 -0.00013 0.00001 -0.00006 0.00005 -0.00004 0.00017 -0.00013 0.00001 -0.00006 0.00005 -0.00004 0.00017 0.00009 -0.00006 -0.00003 0.00009 -0.00006 -0.00003 -0.00004 -0.00003 0.00007 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0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00019 -0.00019 -0.00018 -0.00038 -0.00005 -0.00038 -0.00005 -0.00013 0.00007 0.00004 -0.00013 0.00007 0.00004 -0.00013 0.00008 0.00006 0.00008 0.00006 -0.00007 -0.00004 -0.00007 -0.00004 -0.00003 0.00001 0.00001 -0.00010 -0.00010 0.00011 -0.00013 -0.00013 -0.00005 -0.00002 -0.00005 -0.00002 -0.00012 -0.00002 -0.00002 -0.00003 0.00014 -0.00012 -0.00002 0.00014 -0.00012 0.00031 -0.00018 0.00038 -0.00008 -0.00021 -0.00026 0.00031 -0.00018 0.00038 -0.00007 -0.00021 -0.00026 0.00035 0.00001 0.00017 -0.00022 0.00013 -0.00046 0.00035 0.00001 0.00017 -0.00022 0.00012 -0.00046 -0.00025 0.00014 0.00011 -0.00025 0.00014 0.00011 0.00011 0.00006 -0.00017 0.00011 0.00006 -0.00017 -0.00019 -0.00015 0.00034 -0.00019 -0.00015 0.00034 -0.00017 0.00012 0.00005 -0.00017 0.00012 0.00005 -0.00013 0.00019 -0.00006 -0.00013 0.00019 -0.00006 0.00008 0.00004 -0.00013 0.00008 0.00004 -0.00013 0.00180 0.00135 0.00135 0.00091 -0.00097 -0.00100 -0.00120 -0.00052 -0.00055 -0.00076 -0.00063 -0.00036 -0.00106 -0.00080 -0.00094 -0.00096 -0.00117 -0.00049 -0.00051 -0.00072 -0.00062 -0.00038 -0.00106 -0.00081 -0.00064 -0.00068 -0.00113 -0.00055 -0.00059 -0.00104 -0.00007 -0.00011 -0.00056 -0.00066 -0.00070 -0.00115 -0.00058 -0.00062 -0.00107 -0.00010 -0.00014 -0.00059 0.00158 0.00148 0.00209 0.00148 0.00138 0.00199 0.00209 0.00199 0.00260 0.00003 0.00065 -0.00023 0.00038 0.00003 0.00060 -0.00021 0.00036 0.00027 -0.00031 -0.00035 -0.00093 -0.00365 0.00094 -0.00302 0.00157 -0.00263 -0.00019 -0.00205 0.00040 0.00282 0.00336 -0.00175 -0.00120 0.00185 0.00235 -0.00058 -0.00008 0.00130 0.00080 0.00075 0.00025 -0.00071 -0.00047 -0.00017 0.00007 -0.00066 -0.00044 -0.00017 0.00005 0.00001 0.00009 -0.00023 -0.00016 0.00001 0.00008 -0.00022 -0.00015 0.00007 0.00000 -0.00001 -0.00008 -0.00016 -0.00016 -0.00013 -0.00025 0.00000 -0.00025 0.00000 -0.00009 0.00005 0.00002 -0.00009 0.00005 0.00002 -0.00014 0.00006 0.00004 0.00006 0.00004 -0.00004 -0.00004 -0.00004 -0.00003 -0.00003 0.00004 0.00004 -0.00003 -0.00003 0.00007 -0.00009 -0.00009 -0.00001 -0.00002 -0.00001 -0.00002 -0.00008 -0.00001 -0.00001 -0.00004 0.00008 -0.00005 -0.00004 0.00008 -0.00005 0.00023 -0.00012 0.00026 -0.00005 -0.00016 -0.00019 0.00023 -0.00012 0.00026 -0.00004 -0.00017 -0.00019 0.00022 0.00002 0.00012 -0.00017 0.00008 -0.00029 0.00023 0.00002 0.00012 -0.00017 0.00008 -0.00029 -0.00016 0.00008 0.00007 -0.00016 0.00008 0.00008 0.00007 0.00002 -0.00010 0.00007 0.00002 -0.00009 -0.00012 -0.00008 0.00020 -0.00012 -0.00008 0.00020 -0.00010 0.00007 0.00003 -0.00010 0.00007 0.00003 -0.00008 0.00014 -0.00005 -0.00008 0.00014 -0.00005 0.00005 0.00003 -0.00008 0.00005 0.00003 -0.00008 0.00143 0.00097 0.00097 0.00051 -0.00081 -0.00081 -0.00096 -0.00035 -0.00034 -0.00050 -0.00038 -0.00011 -0.00083 -0.00056 -0.00079 -0.00078 -0.00094 -0.00032 -0.00032 -0.00047 -0.00038 -0.00013 -0.00083 -0.00058 -0.00037 -0.00043 -0.00069 -0.00033 -0.00039 -0.00066 0.00002 -0.00004 -0.00031 -0.00039 -0.00045 -0.00071 -0.00036 -0.00041 -0.00068 -0.00001 -0.00006 -0.00033 0.00108 0.00101 0.00142 0.00102 0.00095 0.00136 0.00142 0.00135 0.00176 0.00011 0.00064 -0.00016 0.00038 0.00011 0.00060 -0.00014 0.00035 0.00003 -0.00047 -0.00051 -0.00101 -0.00392 0.00115 -0.00338 0.00169 -0.00274 -0.00008 -0.00224 0.00042 0.00317 0.00375 -0.00188 -0.00130 0.00205 0.00258 -0.00060 -0.00007 0.00137 0.00084 0.00079 0.00025 -0.00075 -0.00049 -0.00018 0.00008 -0.00070 -0.00047 -0.00018 0.00006 0.00002 0.00009 -0.00024 -0.00017 0.00002 0.00009 -0.00022 -0.00015 0.00006 -0.00001 -0.00002 -0.00008 2.40635 2.40635 2.70223 2.88203 2.67144 2.88203 2.67144 2.91838 2.09841 2.09128 2.91837 2.09841 2.09127 2.91903 2.08981 2.09476 2.08981 2.09476 2.66861 2.07175 2.66860 2.07175 2.69767 2.82019 2.82019 2.82984 2.82983 2.69547 2.67711 2.67711 2.66288 2.06849 2.66288 2.06849 2.68029 2.06971 2.06971 2.11897 2.07740 2.08668 2.11897 2.07740 2.08668 1.97877 1.89064 1.91004 1.90027 1.93146 1.84755 1.97876 1.89065 1.91004 1.90027 1.93147 1.84755 1.92472 1.91387 1.91858 1.93173 1.90680 1.86731 1.92472 1.91387 1.91859 1.93172 1.90680 1.86731 2.12680 2.10258 2.05381 2.12679 2.10258 2.05381 2.07897 2.08660 2.11761 2.07897 2.08660 2.11762 2.12030 2.11331 2.04957 2.12030 2.11331 2.04957 2.11600 2.07854 2.08865 2.11600 2.07854 2.08865 2.09956 2.06097 2.12266 2.09956 2.06097 2.12266 2.09498 2.09475 2.09346 2.09498 2.09475 2.09346 0.04423 -3.11525 -3.11526 0.00844 -0.30778 1.80340 -2.47322 2.85181 -1.32019 0.68637 -0.00536 3.13597 3.11867 -0.02319 -0.30785 1.80332 -2.47329 2.85172 -1.32029 0.68629 -0.00535 3.13596 3.11869 -0.02318 0.82454 2.95601 -1.27892 -1.28120 0.85027 2.89852 2.97827 -1.17344 0.87481 0.82461 2.95608 -1.27885 -1.28113 0.85033 2.89859 2.97834 -1.17338 0.87487 -1.09689 3.06540 1.01363 3.06539 0.94450 -1.10727 1.01363 -1.10726 3.12415 -0.00106 3.14115 3.14079 -0.00018 -0.00107 3.14111 3.14080 -0.00021 0.00428 -3.13791 -3.13794 0.00305 -0.00583 3.13947 3.13639 -0.00149 -0.00508 3.13879 3.13711 -0.00220 -3.13879 0.00338 -0.00089 3.14128 -3.13950 0.00264 -0.00018 -3.14122 0.00169 -3.14045 -3.14048 0.00056 3.14069 -0.00077 -0.00033 3.14140 3.14073 -0.00074 -0.00033 3.14140 -0.00013 3.14159 3.14132 -0.00015 -0.00013 3.14158 3.14132 -0.00015 0.00036 -3.14135 -3.14135 0.00012 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000016 0.006482 0.001056 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.532902e-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 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 14 15 15 16 17 17 18 18 19 19 20 13 14 4 5 9 6 10 7 21 22 8 23 24 8 25 26 27 28 11 29 12 30 12 13 14 15 16 16 17 18 19 31 20 32 20 33 34 1.2735 1.2735 1.43 1.5252 1.4137 1.5252 1.4137 1.5444 1.1104 1.1066 1.5444 1.1104 1.1066 1.5448 1.1058 1.1085 1.1058 1.1085 1.4122 1.0963 1.4122 1.0963 1.4276 1.4924 1.4924 1.4975 1.4975 1.4263 1.4167 1.4167 1.4091 1.0946 1.4091 1.0946 1.4184 1.0952 1.0952 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 5 3 3 6 3 3 3 7 7 21 4 4 4 8 8 23 5 5 5 8 8 25 6 6 6 7 7 27 3 3 11 4 4 12 9 9 12 10 10 11 1 1 11 2 2 12 13 13 16 14 14 15 15 15 19 16 16 20 17 17 20 18 18 19 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 5 9 9 6 10 10 7 21 22 21 22 22 8 23 24 23 24 24 8 25 26 25 26 26 7 27 28 27 28 28 11 29 29 12 30 30 12 13 13 11 14 14 11 15 15 12 16 16 16 17 17 15 18 18 19 31 31 20 32 32 20 33 33 19 34 34 121.4104 119.0214 119.5607 121.41 119.0215 119.561 113.3624 108.3328 109.4219 108.8801 110.6739 105.8677 113.3616 108.3332 109.4221 108.8796 110.6744 105.8679 110.2658 109.6553 109.9201 110.6898 109.2467 107.0053 110.2651 109.6555 109.9202 110.6895 109.2472 107.0056 121.8653 120.4643 117.6704 121.8653 120.4643 117.6705 119.1125 119.5517 121.3359 119.1124 119.5517 121.3359 121.4909 121.0887 117.4204 121.4909 121.0887 117.4204 121.2436 119.0876 119.6688 121.2435 119.0877 119.6688 120.3004 118.0771 121.6224 120.3004 118.0771 121.6224 120.0308 120.0182 119.951 120.0308 120.0182 119.951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 9 9 4 4 4 9 9 9 4 4 5 5 3 3 3 10 10 10 3 3 6 6 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 3 3 29 29 4 4 30 30 9 9 13 13 9 9 12 12 10 10 11 11 1 1 11 11 2 2 12 12 13 13 17 17 13 13 16 16 14 14 15 15 15 15 31 31 16 16 32 32 17 17 33 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 4 4 4 4 5 5 5 5 5 5 9 9 9 9 6 6 6 6 6 6 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 6 10 6 10 7 21 22 7 21 22 11 29 11 29 8 23 24 8 23 24 12 30 12 30 8 25 26 8 25 26 8 25 26 7 27 28 7 27 28 7 27 28 6 27 28 6 27 28 6 27 28 12 13 12 13 11 14 11 14 10 14 10 14 1 15 1 15 2 16 2 16 16 17 16 17 15 18 15 18 14 18 14 18 19 31 19 31 20 32 20 32 20 33 20 33 19 34 19 34 18 34 18 2.4523 -178.5462 -178.5469 0.4546 -17.588 103.3737 -141.6498 163.4165 -75.6218 39.3547 -0.285 179.684 178.7346 -1.2964 -17.5934 103.3675 -141.6554 163.4104 -75.6287 39.3484 -0.2848 179.6848 178.7355 -1.2949 47.2643 169.3917 -73.2369 -73.3885 48.739 166.1103 170.6414 -67.2311 50.1403 47.2695 169.3962 -73.232 -73.3829 48.7438 166.1156 170.6467 -67.2265 50.1453 -62.9091 175.5763 57.9956 175.5759 54.0613 -63.5194 57.9955 -63.5191 178.9002 -0.067 179.9379 179.9632 -0.0319 -0.0673 179.9384 179.9624 -0.032 0.2434 -179.7623 -179.7615 0.2327 -0.1093 179.8128 179.8957 -0.1822 -0.1341 179.8444 179.8717 -0.1499 -180.0212 -0.0212 0.0564 180.0563 -179.9974 0.0035 0.0241 -179.975 0.0183 -179.9826 -179.9816 0.0174 179.9912 -0.0157 -0.0089 179.9843 179.9905 -0.0155 -0.0086 179.9855 -0.0085 179.9944 179.9985 0.0014 -0.0088 179.994 179.9973 0.0002 0.0175 -179.9854 -179.9854 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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0.4702 0.0104 -2.4964 -0.1262 3.8053 -1311.4894 -1250.6959 -272.9941 8.5159 0.1167 0.0084 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19139999999987 AuxInfo=1/0/N:7,8,19,20,5,6,17,18,9,10,3,4,15,16,11,12,13,14,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:34O1O1C3C3CCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s4;s9;s10s11;s1s11;s2s12;s13;s14s15;s15;s16;s17;s18s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.526710 0.000000 4.271258 5.113396 0.000000 5.113395 4.271259 1.430030 0.000000 5.202915 6.614939 1.525234 2.577748 0.000000 6.614937 5.202922 2.577741 1.525232 3.020331 0.000000 6.632506 7.175481 2.565080 2.917536 1.544386 2.534569 0.000000 7.175434 6.632452 2.917524 2.565065 2.534582 1.544384 1.544759 0.000000 2.857636 4.863140 1.413666 2.450496 2.540131 3.861638 3.860246 4.323718 0.000000 4.863139 2.857637 2.450496 1.413666 3.861643 2.540133 4.323737 3.860222 2.801692 0.000000 2.415439 3.704597 2.469934 2.853418 3.854602 4.378176 5.021089 5.210165 1.412186 2.448232 0.000000 3.704597 2.415440 2.853419 2.469933 4.378179 3.854602 5.210190 5.021061 2.448233 1.412186 1.427559 0.000000 1.273469 4.253247 3.823944 4.345528 5.046214 5.870371 6.344912 6.655813 2.510036 3.827356 1.492362 2.545771 0.000000 4.253246 1.273470 4.345529 3.823943 5.870373 5.046216 6.655839 6.344882 3.827356 2.510036 2.545771 1.492362 2.979780 0.000000 2.415300 3.703598 5.024926 5.223939 6.376406 6.705610 7.571368 7.698031 3.850673 4.338643 2.554993 2.926460 1.497502 2.548075 0.000000 3.703598 2.415300 5.223940 5.024927 6.705607 6.376411 7.698097 7.571301 4.338643 3.850675 2.926461 2.554994 2.548076 1.497502 1.426340 0.000000 2.847628 4.872698 6.294887 6.608390 7.558027 8.103400 8.831744 9.046336 5.019774 5.755314 3.850262 4.343139 2.512437 3.839488 1.416713 2.458041 0.000000 4.872698 2.847629 6.608391 6.294887 8.103395 7.558037 9.046425 8.831652 5.755313 5.019776 4.343139 3.850263 3.839489 2.512437 2.458042 1.416713 2.828844 0.000000 4.256327 5.094641 7.475885 7.610332 8.813811 9.053508 10.020103 10.115574 6.277945 6.586841 5.005953 5.204268 3.812074 4.331097 2.450961 2.833781 1.409142 2.449099 0.000000 5.094640 4.256328 7.610332 7.475886 9.053499 8.813822 10.115683 10.019993 6.586839 6.277946 5.204267 5.005953 4.331098 3.812075 2.833782 2.450961 2.449099 1.409142 1.418391 0.000000 5.378454 7.060158 2.150521 3.171575 1.110402 3.581351 2.174387 2.877658 2.931575 4.384042 4.231005 4.828030 5.319404 6.290805 6.668284 7.061455 7.794945 8.453782 9.067704 9.358980 0.000000 5.000578 7.182252 2.161833 3.396811 1.106644 3.956242 2.194669 3.497787 2.707038 4.559560 4.088424 4.855676 5.067485 6.325323 6.481643 6.990813 7.548449 8.401455 8.863450 9.240278 1.769072 0.000000 7.060219 5.378640 3.171531 2.150525 3.581273 1.110402 2.877588 2.174380 4.384017 2.931635 4.828043 4.231055 6.290818 5.319476 7.061603 6.668464 8.453997 7.795216 9.359272 9.068021 4.348137 4.329159 0.000000 7.182220 5.000481 3.396831 2.161833 3.956285 1.106643 3.497788 2.194673 4.559573 2.707012 4.855673 4.088404 6.325321 5.067455 6.990736 6.481550 8.401340 7.548305 9.240121 8.863280 4.329309 4.959037 1.769074 0.000000 7.366232 8.248460 3.502555 3.978611 2.181040 3.501529 1.105847 2.194599 4.699884 5.391602 5.954396 6.245991 7.208991 7.706936 8.501714 8.708298 9.717268 10.073560 10.948856 11.109143 2.433903 2.577679 3.839726 4.356468 0.000000 6.830164 7.222359 2.930873 3.160108 2.186408 2.750536 1.108477 2.178048 4.139274 4.460704 5.211867 5.346015 6.516199 6.740351 7.695743 7.787645 8.951318 9.107651 10.111976 10.181756 3.085528 2.474634 2.651525 3.802604 1.780062 0.000000 8.248444 7.366213 3.978606 3.502552 3.501536 2.181042 2.194595 1.105847 5.391596 4.699876 6.245983 5.954387 7.706927 7.208981 8.708275 8.501691 10.073529 9.717236 11.109104 10.948817 3.839782 4.356461 2.433925 2.577656 2.509029 2.548306 0.000000 7.222170 6.829953 3.160062 2.930817 2.750559 2.186408 2.178054 1.108477 4.460630 4.139185 5.345913 5.211758 6.740245 6.516082 7.787386 7.695480 9.107299 8.950956 10.181323 10.111537 2.651624 3.802638 3.085531 2.474670 2.548321 3.091694 1.780064 0.000000 2.498568 5.817333 2.184488 3.451528 2.748731 4.757547 4.230528 4.965920 1.096344 3.897785 2.152719 3.429719 2.677433 4.695600 4.162687 4.944757 5.108165 6.341895 6.464234 6.990657 2.976824 2.543110 5.271980 5.519498 4.887685 4.530802 6.027615 5.046112 0.000000 5.817333 2.498570 3.451528 2.184487 4.757553 2.748735 4.965933 4.230506 3.897785 1.096344 3.429719 2.152719 4.695601 2.677434 4.944758 4.162689 6.341896 5.108168 6.990659 6.464237 5.272023 5.519476 2.976916 2.543064 6.027619 5.046171 4.887677 4.530720 4.993684 0.000000 2.490520 5.825064 6.478731 7.010601 7.593021 8.532447 8.959564 9.331644 5.110850 6.338562 4.162419 4.948544 2.681910 4.705616 2.159857 3.438202 1.094606 3.923146 2.191192 3.452201 7.774672 7.453612 8.912640 8.926653 9.767321 9.099070 10.387788 9.369880 4.961778 7.047943 0.000000 5.825064 2.490521 7.010601 6.478732 8.532444 7.593032 9.331729 8.959475 6.338562 5.110852 4.948544 4.162420 4.705617 2.681911 3.438202 2.159857 3.923146 1.094606 3.452201 2.191192 8.912453 8.926753 7.774952 7.453462 10.387818 9.370214 9.767289 9.098719 7.047942 4.961782 5.017212 0.000000 4.913725 6.166676 8.442217 8.652352 9.729666 10.111932 10.983648 11.137615 7.190169 7.663967 5.979567 6.272262 4.686098 5.426304 3.443001 3.929026 2.174732 3.440286 1.095249 2.182337 9.953428 9.714831 10.420295 10.317781 11.884583 11.075538 12.145123 11.187734 7.267825 8.084892 2.531043 4.359989 0.000000 6.166676 4.913726 8.652351 8.442218 10.111923 9.729679 11.137735 10.983525 7.663966 7.190171 6.272262 5.979568 5.426304 4.686098 3.929027 3.443001 3.440286 2.174732 2.182337 1.095249 10.419976 10.317953 9.953788 9.714636 12.145166 11.188212 11.884539 11.075052 8.084889 7.267829 4.359989 2.531043 2.512018 0.000000 0.8884533 0.1936273 0.1600542 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= 219 219 220 220 220 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 11026 NPrTT= 57078 LenC2= 9667 LenP2D= 31649. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.47D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 219 219 219 219 219 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -843.356813426057 -843.462487161381 -0.105673735323 -843.567590089560 -0.105102928179 -842.982961484426 0.584628605134 -843.634509002701 -0.651547518275 -843.683063486132 -0.048554483430 -843.683517657634 -0.000454171502 -843.683542275518 -0.000024617885 -843.683551285403 -0.000009009885 -843.683440022246 0.000111263157 -843.683440378750 -0.000000356504 -843.683440378709 0.000000000041 -843.683440652539 -0.000000273831 -843.683440682398 -0.000000029859 -843.683440683467 -0.000000001069 -843.683440683556 -0.000000000089 -843.683440683552 0.000000000004 -843.683440683558 -0.000000000005 -843.683440684 18 8.404009598101e+02 -4.797274906234e+03 1.696789577876e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 939524096 MDV= 598572120 LenX= 598572120 LenY= 598519695 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.60979562e-01 -6.38216738e-05 3.27689213e-03 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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000102286 -0.080316684 -0.000730620 0.000103534 0.080316255 0.000575946 0.002466717 -0.011039424 -0.000255766 0.002464833 0.011039914 0.000254452 -0.007785754 -0.009346700 -0.000112973 -0.007785813 0.009344091 0.000119780 -0.006982163 -0.004041698 0.001636811 -0.006983166 0.004041396 -0.001630507 -0.004060937 -0.004555376 0.000026690 -0.004058757 0.004557308 -0.000035986 0.008595793 -0.008984356 -0.000055730 0.008596643 0.008984816 0.000031969 -0.000287854 0.071243634 0.000576340 -0.000288649 -0.071244914 -0.000383663 -0.007751305 -0.006286925 -0.000033947 -0.007752076 0.006288081 0.000003667 0.006205938 -0.011307919 -0.000092184 0.006206227 0.011308344 0.000091085 0.005729421 -0.012223027 -0.000095434 0.005729781 0.012222680 0.000106438 -0.000898815 0.000692671 0.001080661 0.001563550 0.001058522 -0.001626510 -0.000902322 -0.000691922 -0.001078981 0.001566319 -0.001058690 0.001623053 -0.000026928 -0.000554713 -0.000363275 0.000911260 0.001408285 0.000452921 -0.000027082 0.000554072 0.000364658 0.000911581 -0.001406886 -0.000453743 0.000821301 -0.000471365 0.000072009 0.000821441 0.000470830 -0.000071952 -0.001723306 0.000085738 -0.000003224 -0.001723504 -0.000085877 -0.000000090 0.003120941 -0.001580091 -0.000009772 0.003120865 0.001579929 0.000017877 0.080316684 0.015680234 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -843.695602772229 -843.695704881790 -0.000102109560 -843.695703439499 0.000001442291 -843.695705552213 -0.000002112715 -843.695582463939 0.000123088275 -843.695583026168 -0.000000562230 -843.695582942749 0.000000083419 -843.695583062207 -0.000000119458 -843.695583068311 -0.000000006105 -843.695583068557 -0.000000000246 -843.695583068695 -0.000000000138 -843.695583068718 -0.000000000023 -843.695583068699 0.000000000019 -843.695583069 13 8.394497130260e+02 -4.766443017380e+03 1.681934506693e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 939524096 MDV= 598572120 LenX= 598572120 LenY= 598519695 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.759119 -18.759117 -9.995562 -9.995541 -9.934530 -9.934256 -9.931837 -9.931579 -9.930195 -9.929924 -9.928036 -9.927742 -9.922995 -9.922974 -9.917137 -9.917118 -9.909962 -9.909959 -9.903971 -9.903885 -0.952610 -0.950864 -0.809001 -0.799246 -0.758682 -0.720917 -0.714006 -0.700022 -0.686686 -0.668960 -0.613543 -0.609268 -0.572485 -0.569754 -0.549916 -0.524004 -0.519080 -0.487078 -0.479325 -0.445643 -0.433580 -0.431971 -0.413603 -0.406718 -0.400216 -0.395593 -0.393362 -0.393085 -0.387477 -0.370080 -0.369099 -0.359822 -0.355443 -0.354050 -0.351053 -0.333401 -0.330111 -0.326453 -0.311522 -0.301092 -0.299395 -0.286735 -0.285931 -0.247706 -0.244654 -0.234956 -0.231134 -0.216841 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0.974139 0.987104 0.997381 1.000040 1.022660 1.030982 1.068382 1.083622 1.098160 1.098270 1.112336 1.115049 1.131067 1.132410 1.153988 1.174737 1.175929 1.196619 1.200494 1.224342 1.261104 1.281022 1.303033 1.373658 1.412610 1.430420 1.447380 1.470666 1.644754 1.727130 22.252417 22.433241 22.484110 22.536345 22.563114 22.576190 22.597765 22.603038 22.644441 22.653676 22.672279 22.676334 22.702259 22.714231 22.746663 22.767873 22.775678 22.809825 41.532925 41.564517 29.116858 29.117361 15.952965 15.955399 15.951905 15.952102 15.954385 15.953901 15.951481 15.951672 15.955330 15.955745 15.952603 15.955010 15.951393 15.953416 15.956522 15.956851 15.958766 15.957618 2.581511 2.620698 1.540038 1.495322 1.456154 1.530897 1.556407 1.680137 1.627475 1.581571 1.764618 1.482616 1.503078 1.466781 1.451779 1.466537 1.500791 1.213717 1.483776 1.229777 1.551250 1.224578 1.371075 1.258166 1.399012 1.104223 1.242376 0.974660 1.375663 2.210676 1.795245 1.167532 1.447088 1.545686 1.316451 1.077770 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2.311520 2.497313 2.533278 2.939905 2.482519 2.577617 2.761647 3.033160 2.828729 2.675658 2.988276 2.865616 2.867838 2.759681 2.881787 2.900138 2.755399 2.648111 2.741279 2.774970 2.664249 2.859226 2.653306 3.062409 2.806363 2.704078 3.069582 2.827097 2.990072 2.948151 3.006871 3.074869 2.663770 2.776770 2.889108 2.723113 2.965942 2.925269 2.912495 5.142257 5.229266 57.415282 57.408992 57.418373 57.416016 57.402314 57.411217 57.414666 57.410970 57.403115 57.401689 57.375996 57.392727 57.392255 57.396615 57.397061 57.403481 57.381604 57.385293 105.845672 105.840709 8.394497130260D+02 PT1879.600S Tue Dec 5 12:33:25 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 O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.160941 -0.160940 0.301100 0.301142 -0.543413 -0.543431 -0.422116 -0.422107 -0.559170 -0.559239 0.239942 0.239953 -0.203636 -0.203641 0.256013 0.256012 -0.379077 -0.379081 -0.232631 -0.232628 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41.53292 41.56452 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.75912 -18.75912 -9.99556 -9.99554 -9.93453 -9.93426 -9.93184 -9.93158 -9.93019 -9.92992 -9.92804 -9.92774 -9.92300 -9.92297 -9.91714 -9.91712 -9.90996 -9.90996 -9.90397 -9.90389 -0.95261 -0.95086 -0.80900 -0.79925 -0.75868 -0.72092 -0.71401 -0.70002 -0.68669 -0.66896 -0.61354 -0.60927 -0.57248 -0.56975 -0.54992 -0.52400 -0.51908 -0.48708 -0.47933 -0.44564 -0.43358 -0.43197 -0.41360 -0.40672 -0.40022 -0.39559 -0.39336 -0.39309 -0.38748 -0.37008 -0.36910 -0.35982 -0.35544 -0.35405 -0.35105 -0.33340 -0.33011 -0.32645 -0.31152 -0.30109 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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 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 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 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|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 1.13254 0.85914 0.97629 0.86842 1.34946 1.05164 0.95923 0.43322 0.21416 0.35396 1.13254 0.85914 0.97629 0.86842 1.34946 1.05163 0.95923 0.43322 0.21416 0.35396 1.17441 0.81377 0.75326 0.46064 0.91995 0.91263 0.73959 -0.08314 -0.20284 0.21359 1.17441 0.81377 0.75326 0.46064 0.91995 0.91263 0.73959 -0.08314 -0.20285 0.21359 1.17424 0.81418 0.72168 0.65780 0.86128 0.89906 0.92059 0.09355 0.17994 0.21700 1.17424 0.81418 0.72168 0.65780 0.86129 0.89906 0.92058 0.09356 0.17995 0.21698 1.17429 0.81427 0.72129 0.63386 0.88590 0.86908 0.90355 0.15380 0.07966 0.17870 1.17429 0.81427 0.72129 0.63386 0.88591 0.86908 0.90354 0.15381 0.07967 0.17868 1.17435 0.81385 0.74896 0.60995 0.91932 0.96292 0.73796 0.13486 0.24057 0.21841 1.17435 0.81385 0.74896 0.60995 0.91932 0.96292 0.73796 0.13487 0.24057 0.21841 1.17433 0.81368 0.74862 0.49364 0.91790 0.91659 0.78031 -0.04128 -0.29969 0.22765 1.17433 0.81368 0.74862 0.49364 0.91790 0.91659 0.78031 -0.04128 -0.29969 0.22764 1.17456 0.81361 0.78441 0.39331 0.94057 0.86257 0.68353 0.30305 0.07977 0.19155 1.17456 0.81361 0.78441 0.39331 0.94057 0.86257 0.68353 0.30305 0.07977 0.19155 1.17435 0.81370 0.75168 0.49723 0.91751 0.91698 0.77205 -0.04776 -0.29718 0.22667 1.17435 0.81370 0.75168 0.49723 0.91751 0.91698 0.77205 -0.04775 -0.29718 0.22667 1.17439 0.81396 0.75559 0.56428 0.91350 0.96833 0.72721 0.04040 0.20517 0.21429 1.17439 0.81396 0.75559 0.56428 0.91350 0.96833 0.72721 0.04040 0.20517 0.21430 1.17443 0.81411 0.75727 0.54033 0.94216 0.92056 0.73631 0.11644 -0.01179 0.23884 1.17443 0.81411 0.75727 0.54033 0.94216 0.92056 0.73631 0.11644 -0.01179 0.23884 0.50952 0.26258 0.51250 0.25256 0.50952 0.26258 0.51250 0.25255 0.51467 0.27125 0.51304 0.27863 0.51467 0.27125 0.51304 0.27863 0.51020 0.20051 0.51020 0.20051 0.50985 0.19967 0.50985 0.19967 0.51499 0.24559 0.51499 0.24559 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 O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.198055 -0.198055 0.298139 0.298154 -0.539324 -0.539333 -0.414400 -0.414394 -0.561141 -0.561158 0.268263 0.268267 -0.226916 -0.226918 0.274759 0.274760 -0.377122 -0.377121 -0.228643 -0.228644 0.227900 0.234945 0.227897 0.234948 0.214086 0.208331 0.214084 0.208332 0.289281 0.289281 0.290480 0.290480 0.239417 0.239417 0.00000 -7.12519332e-01 -8.04347503e-06 -1.83400454e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8110 0.0000 -0.0005 1.8110 -81.4697 -126.2539 -117.6655 -0.0001 -0.0020 0.1526 26.9933 -17.7909 -9.2025 -0.0001 -0.0020 0.1526 84.1335 0.0134 -0.2274 -8.8588 0.0026 -0.0691 -0.6518 0.0039 -0.0864 -1.4366 -6206.3103 -1668.8950 -161.2514 0.0043 -0.1087 0.0118 -1.8623 -0.0930 4.6100 -1334.7057 -1276.5892 -281.4749 10.4040 -0.0458 0.0042 0 -843.6955831 4.869E-9 4.224E-5 20.0688825,-13.227073,-6.8418095,-0.0000592,-0.0014757,0.1134476 C01 [X(C18H14O2)] -0.7125193 -0.000008 -0.0001834 @ -0.000003628 0.000082544 0.000076123 -0.000003711 -0.000083631 -0.000033277 -0.000046713 0.000019335 0.000017999 -0.000046827 -0.000019699 -0.000019891 0.000026325 0.000058361 0.000009841 0.000025969 -0.000058172 -0.000009409 0.000027575 0.000024227 -0.000030818 0.000028244 -0.000024021 0.000030960 0.000041812 -0.000045101 0.000008271 0.000041814 0.000045210 -0.000007043 -0.000034916 0.000038101 0.000057500 -0.000034522 -0.000038477 -0.000018514 0.000013714 -0.000129715 -0.000233601 0.000013834 0.000131331 0.000115698 0.000036819 -0.000009501 0.000076263 0.000036434 0.000009163 -0.000037545 -0.000053102 -0.000027416 0.000007903 -0.000053127 0.000027385 -0.000006717 0.000026820 0.000016869 -0.000007875 0.000026833 -0.000016864 0.000006120 -0.000000519 -0.000007859 -0.000013757 -0.000017065 -0.000008088 -0.000015414 -0.000000394 0.000008194 0.000013729 -0.000017054 0.000007778 0.000015185 -0.000019822 -0.000001412 -0.000007842 -0.000013306 -0.000004650 0.000009824 -0.000019773 0.000001389 0.000007838 -0.000013392 0.000004653 -0.000009868 -0.000003455 0.000008430 0.000000118 -0.000003456 -0.000008369 -0.000001093 0.000010742 0.000004531 -0.000005746 0.000010731 -0.000004500 0.000004637 0.000008562 -0.000000351 -0.000002949 0.000008555 0.000000325 0.000003351 248.19139999999987 AuxInfo=1/0/N:7,8,19,20,5,6,17,18,9,10,3,4,15,16,11,12,13,14,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:34O1O1C3C3CCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s4;s9;s10s11;s1s11;s2s12;s13;s14s15;s15;s16;s17;s18s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000220725 EM64L-G09RevD.01 5-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C18H14O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 248.19139999999987 0 1 AuxInfo=1/0/N:7,8,19,20,5,6,17,18,9,10,3,4,15,16,11,12,13,14,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:34O1O1C3C3CCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s4;s9;s10s11;s1s11;s2s12;s13;s14s15;s15;s16;s17;s18s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8912.inp" -scrdir="/scratch/" chk=000220725-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 000220725 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000234 0.000042 0.007960 0.002459 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.551961e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1401.3631905908 228 536 228 69 69 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 34 34 34 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 0 248.19139999999987 AuxInfo=1/0/N:7,8,19,20,5,6,17,18,9,10,3,4,15,16,11,12,13,14,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:34O1O1C3C3CCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s4;s9;s10s11;s1s11;s2s12;s13;s14s15;s15;s16;s17;s18s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.526711 0.000000 4.271259 5.113396 0.000000 5.113395 4.271258 1.430030 0.000000 5.202915 6.614939 1.525234 2.577748 0.000000 6.614937 5.202921 2.577740 1.525231 3.020331 0.000000 6.632507 7.175481 2.565079 2.917536 1.544386 2.534570 0.000000 7.175434 6.632452 2.917524 2.565066 2.534582 1.544384 1.544759 0.000000 2.857636 4.863140 1.413667 2.450496 2.540131 3.861638 3.860245 4.323719 0.000000 4.863140 2.857637 2.450496 1.413665 3.861643 2.540132 4.323736 3.860222 2.801692 0.000000 2.415440 3.704597 2.469935 2.853418 3.854602 4.378175 5.021088 5.210165 1.412187 2.448232 0.000000 3.704597 2.415440 2.853419 2.469934 4.378179 3.854602 5.210191 5.021062 2.448233 1.412187 1.427558 0.000000 1.273470 4.253247 3.823945 4.345528 5.046214 5.870370 6.344912 6.655813 2.510036 3.827356 1.492362 2.545770 0.000000 4.253247 1.273470 4.345529 3.823943 5.870373 5.046215 6.655839 6.344882 3.827356 2.510036 2.545770 1.492362 2.979780 0.000000 2.415301 3.703599 5.024927 5.223939 6.376406 6.705609 7.571368 7.698032 3.850674 4.338644 2.554993 2.926460 1.497502 2.548076 0.000000 3.703599 2.415301 5.223940 5.024927 6.705607 6.376411 7.698097 7.571302 4.338644 3.850675 2.926461 2.554993 2.548076 1.497502 1.426340 0.000000 2.847628 4.872698 6.294887 6.608390 7.558027 8.103399 8.831743 9.046336 5.019774 5.755314 3.850262 4.343138 2.512436 3.839488 1.416712 2.458041 0.000000 4.872699 2.847629 6.608391 6.294887 8.103395 7.558036 9.046425 8.831652 5.755313 5.019776 4.343139 3.850263 3.839489 2.512437 2.458042 1.416713 2.828844 0.000000 4.256328 5.094642 7.475886 7.610332 8.813812 9.053508 10.020104 10.115575 6.277945 6.586842 5.005953 5.204268 3.812075 4.331098 2.450961 2.833782 1.409142 2.449100 0.000000 5.094640 4.256328 7.610331 7.475885 9.053499 8.813821 10.115683 10.019992 6.586839 6.277946 5.204267 5.005953 4.331097 3.812074 2.833781 2.450960 2.449099 1.409142 1.418391 0.000000 5.378455 7.060158 2.150521 3.171575 1.110402 3.581351 2.174387 2.877658 2.931575 4.384042 4.231005 4.828030 5.319405 6.290806 6.668284 7.061455 7.794946 8.453783 9.067705 9.358980 0.000000 5.000578 7.182251 2.161832 3.396811 1.106644 3.956242 2.194669 3.497787 2.707038 4.559559 4.088424 4.855676 5.067484 6.325322 6.481643 6.990813 7.548448 8.401454 8.863450 9.240277 1.769072 0.000000 7.060219 5.378639 3.171531 2.150525 3.581274 1.110403 2.877589 2.174380 4.384017 2.931634 4.828043 4.231055 6.290818 5.319476 7.061604 6.668463 8.453996 7.795215 9.359272 9.068020 4.348137 4.329159 0.000000 7.182220 5.000480 3.396830 2.161833 3.956285 1.106643 3.497788 2.194673 4.559573 2.707011 4.855672 4.088404 6.325320 5.067454 6.990736 6.481550 8.401339 7.548304 9.240122 8.863279 4.329309 4.959037 1.769074 0.000000 7.366233 8.248460 3.502555 3.978611 2.181040 3.501529 1.105847 2.194599 4.699884 5.391602 5.954396 6.245992 7.208991 7.706936 8.501714 8.708298 9.717268 10.073560 10.948856 11.109142 2.433902 2.577679 3.839726 4.356468 0.000000 6.830165 7.222359 2.930873 3.160109 2.186409 2.750537 1.108478 2.178048 4.139275 4.460704 5.211867 5.346016 6.516200 6.740352 7.695744 7.787646 8.951319 9.107652 10.111977 10.181756 3.085529 2.474634 2.651526 3.802604 1.780062 0.000000 8.248444 7.366213 3.978606 3.502551 3.501536 2.181042 2.194595 1.105846 5.391596 4.699875 6.245982 5.954387 7.706927 7.208980 8.708275 8.501691 10.073528 9.717235 11.109104 10.948816 3.839781 4.356461 2.433926 2.577656 2.509029 2.548306 0.000000 7.222170 6.829953 3.160062 2.930818 2.750560 2.186408 2.178054 1.108478 4.460631 4.139185 5.345914 5.211759 6.740245 6.516082 7.787387 7.695480 9.107299 8.950956 10.181324 10.111537 2.651624 3.802638 3.085532 2.474671 2.548320 3.091695 1.780063 0.000000 2.498569 5.817334 2.184489 3.451528 2.748731 4.757547 4.230528 4.965920 1.096344 3.897786 2.152720 3.429719 2.677434 4.695601 4.162688 4.944758 5.108165 6.341895 6.464235 6.990657 2.976825 2.543109 5.271980 5.519498 4.887685 4.530802 6.027614 5.046113 0.000000 5.817333 2.498570 3.451528 2.184487 4.757553 2.748735 4.965933 4.230506 3.897785 1.096343 3.429718 2.152719 4.695600 2.677434 4.944758 4.162689 6.341896 5.108167 6.990660 6.464237 5.272023 5.519475 2.976915 2.543064 6.027619 5.046171 4.887677 4.530720 4.993684 0.000000 2.490520 5.825064 6.478731 7.010601 7.593021 8.532447 8.959564 9.331645 5.110850 6.338563 4.162419 4.948543 2.681910 4.705616 2.159857 3.438202 1.094606 3.923146 2.191191 3.452200 7.774672 7.453612 8.912639 8.926653 9.767321 9.099071 10.387788 9.369880 4.961779 7.047942 0.000000 5.825064 2.490521 7.010601 6.478731 8.532444 7.593031 9.331728 8.959474 6.338562 5.110852 4.948544 4.162420 4.705617 2.681911 3.438202 2.159857 3.923146 1.094606 3.452202 2.191192 8.912453 8.926752 7.774951 7.453461 10.387818 9.370214 9.767288 9.098719 7.047942 4.961781 5.017212 0.000000 4.913726 6.166677 8.442217 8.652352 9.729666 10.111932 10.983648 11.137615 7.190169 7.663968 5.979567 6.272262 4.686098 5.426304 3.443001 3.929026 2.174733 3.440286 1.095248 2.182337 9.953429 9.714831 10.420294 10.317780 11.884583 11.075539 12.145122 11.187735 7.267826 8.084892 2.531043 4.359989 0.000000 6.166676 4.913726 8.652352 8.442218 10.111923 9.729678 11.137735 10.983525 7.663966 7.190171 6.272262 5.979568 5.426304 4.686098 3.929026 3.443001 3.440286 2.174732 2.182337 1.095249 10.419976 10.317952 9.953788 9.714636 12.145166 11.188213 11.884539 11.075053 8.084890 7.267829 4.359989 2.531043 2.512018 0.000000 C18H14O2 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 0 248.19139999999987 AuxInfo=1/0/N:7,8,19,20,5,6,17,18,9,10,3,4,15,16,11,12,13,14,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:34O1O1C3C3CCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s4;s9;s10s11;s1s11;s2s12;s13;s14s15;s15;s16;s17;s18s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8884532 0.1936273 0.1600542 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= 11026 NPrTT= 57078 LenC2= 9667 LenP2D= 31649. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.47D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 219 219 219 219 219 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -843.377935815389 -843.471134639259 -0.093198823870 -843.551938347781 -0.080803708522 -843.066157040242 0.485781307540 -843.661283176386 -0.595126136144 -843.694398268623 -0.033115092237 -843.695673289420 -0.001275020797 -843.695699172117 -0.000025882697 -843.695708300339 -0.000009128222 -843.695583645505 0.000124654834 -843.695583995015 -0.000000349510 -843.695583938147 0.000000056868 -843.695584236773 -0.000000298627 -843.695584292812 -0.000000056039 -843.695584293571 -0.000000000759 -843.695584293723 -0.000000000152 -843.695584293742 -0.000000000019 -843.695584293728 0.000000000014 -843.695584294 18 8.394497049700e+02 -4.766442964562e+03 1.681934484707e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956733. IVT= 177682 IEndB= 177682 NGot= 402653184 MDV= 61700832 LenX= 61700832 LenY= 61648407 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346789221. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.10D-14 1.00D-09 XBig12= 8.06D+02 1.89D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.10D-14 1.00D-09 XBig12= 3.69D+02 3.40D+00. 102 vectors produced by pass 2 Test12= 1.10D-14 1.00D-09 XBig12= 1.24D+00 1.11D-01. 102 vectors produced by pass 3 Test12= 1.10D-14 1.00D-09 XBig12= 1.11D-03 5.25D-03. 80 vectors produced by pass 4 Test12= 1.10D-14 1.00D-09 XBig12= 1.66D-07 3.98D-05. 13 vectors produced by pass 5 Test12= 1.10D-14 1.00D-09 XBig12= 1.27D-11 2.71D-07. 2 vectors produced by pass 6 Test12= 1.10D-14 1.00D-09 XBig12= 4.24D-15 6.49D-09. InvSVY: IOpt=1 It= 1 EMax= 7.46D-14 Solved reduced A of dimension 503 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 330.750 0.000 212.176 0.007 1.175 90.929 561.125 -0.001 572.359 0.018 6.221 149.127 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2546.600S Tue Dec 5 12:44:09 2017 -18.75912 -18.75912 -9.99556 -9.99554 -9.93453 -9.93426 -9.93184 -9.93158 -9.93019 -9.92992 -9.92804 -9.92774 -9.92300 -9.92297 -9.91714 -9.91712 -9.90996 -9.90996 -9.90397 -9.90389 -0.95261 -0.95086 -0.80900 -0.79925 -0.75868 -0.72092 -0.71401 -0.70002 -0.68669 -0.66896 -0.61354 -0.60927 -0.57248 -0.56975 -0.54992 -0.52400 -0.51908 -0.48708 -0.47933 -0.44564 -0.43358 -0.43197 -0.41360 -0.40672 -0.40022 -0.39559 -0.39336 -0.39309 -0.38748 -0.37008 -0.36910 -0.35982 -0.35544 -0.35405 -0.35105 -0.33340 -0.33011 -0.32645 -0.31152 -0.30109 -0.29939 -0.28674 -0.28593 -0.24771 -0.24465 -0.23496 -0.23113 -0.21684 -0.20854 -0.13490 -0.09261 -0.05445 -0.04881 0.00501 0.00626 0.07773 0.08326 0.09413 0.09632 0.10181 0.10299 0.11427 0.12112 0.12684 0.13137 0.13604 0.14663 0.14816 0.15550 0.16507 0.16745 0.17802 0.18051 0.18124 0.18226 0.19727 0.20103 0.20329 0.21686 0.21746 0.22265 0.23603 0.24192 0.24376 0.24429 0.25722 0.26156 0.26467 0.27011 0.27734 0.27903 0.29163 0.29417 0.30354 0.30497 0.30605 0.32381 0.32931 0.33365 0.33780 0.34275 0.34625 0.35820 0.35938 0.35988 0.36775 0.36975 0.37362 0.37926 0.38462 0.38793 0.39167 0.39536 0.40397 0.40857 0.41945 0.42590 0.42971 0.44797 0.46381 0.47215 0.47541 0.48396 0.48567 0.49873 0.50433 0.50488 0.51291 0.52045 0.53950 0.56215 0.56261 0.56561 0.58887 0.59336 0.59372 0.60455 0.61615 0.63105 0.67528 0.67574 0.68365 0.70716 0.72667 0.75681 0.77645 0.80206 0.80705 0.82668 0.82948 0.85088 0.87668 0.89431 0.90272 0.93095 0.93482 0.94425 0.95969 0.97414 0.98710 0.99738 1.00004 1.02266 1.03098 1.06838 1.08362 1.09816 1.09827 1.11234 1.11505 1.13107 1.13241 1.15399 1.17474 1.17593 1.19662 1.20049 1.22434 1.26110 1.28102 1.30303 1.37366 1.41261 1.43042 1.44738 1.47067 1.64475 1.72713 22.25242 22.43324 22.48411 22.53634 22.56311 22.57619 22.59777 22.60304 22.64444 22.65368 22.67228 22.67633 22.70226 22.71423 22.74666 22.76787 22.77568 22.80982 41.53292 41.56452 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 O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.198055 -0.198055 0.298138 0.298154 -0.539324 -0.539333 -0.414405 -0.414400 -0.561139 -0.561156 0.268264 0.268267 -0.226917 -0.226918 0.274760 0.274760 -0.377122 -0.377122 -0.228644 -0.228643 0.227901 0.234946 0.227897 0.234948 0.214087 0.208334 0.214086 0.208334 0.289280 0.289281 0.290480 0.290480 0.239417 0.239417 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 O O C C C C C C C C C C C C C C C C C C -0.198055 -0.198055 0.298138 0.298154 -0.076478 -0.076488 0.008016 0.008020 -0.271859 -0.271875 0.268264 0.268267 -0.226917 -0.226918 0.274760 0.274760 -0.086642 -0.086642 0.010774 0.010774 0.00000 -7.12525065e-01 1.22590808e-05 1.64113282e-04 3.30750353e+02 -3.14369607e-04 2.12176390e+02 6.87234279e-03 1.17501415e+00 9.09294302e+01 -14.3921 -11.2090 -0.0005 0.0003 0.0006 3.2591 37.6374 63.8051 74.4845 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.5587 63.7480 74.4450 123.0790 138.6919 140.5633 195.7441 195.9094 259.3622 266.1859 311.7296 323.5357 333.3562 371.3617 414.6381 425.2977 439.7218 440.5619 453.6356 477.8483 484.7732 562.3693 602.8763 620.0648 647.9591 669.8343 676.9707 717.1178 721.8114 727.1534 727.7669 806.9993 822.5691 843.2376 866.6694 867.4664 887.8625 930.4113 944.5812 949.8327 963.9029 968.6267 970.3422 999.3219 1015.6519 1033.7052 1070.3816 1083.5620 1091.7650 1100.7377 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