Gaussian 09 GINC-KIMIK2030 CBGUSER 000187252 EM64L-G09RevD.01 12-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 248.19139999999987 0 1 AuxInfo=1/0/N:20,19,18,17,16,14,13,9,11,12,15,10,8,6,5,3,7,4,2,1/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/rA:34OOC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1s3;s3;s5;s2s4;s6;s3;s8;s5;s7s11;s8s9;s6;s10;s14s15;s10;s15;s17;s18s19;s4;s7;s9;s11;s12;s13;s14;s16;s17;s1;s18;s2;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1120.inp" -scrdir="/scratch/" chk=000187252.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 000187252 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 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 14 14 15 15 16 17 17 18 18 19 19 20 4 30 7 32 4 5 9 7 21 6 11 8 14 12 22 10 13 13 23 15 17 12 24 25 26 16 27 16 18 28 19 29 20 31 20 33 34 1.4383 0.9853 1.4324 0.9792 1.5117 1.3963 1.412 1.5518 1.1171 1.4281 1.4712 1.4169 1.4482 1.5018 1.1206 1.4588 1.4197 1.3797 1.0937 1.4144 1.4213 1.3393 1.0934 1.0884 1.092 1.3562 1.0919 1.4465 1.4207 1.0899 1.381 1.0914 1.3806 1.089 1.4145 1.089 1.0888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 7 4 4 5 1 1 1 3 3 7 3 3 6 5 5 8 2 2 2 4 4 12 6 6 10 3 3 13 8 8 15 5 5 12 7 7 11 8 8 9 6 6 16 10 10 16 14 14 15 10 10 19 15 15 20 17 17 20 18 18 19 1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 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 30 32 5 9 9 3 7 21 7 21 21 6 11 11 8 14 14 4 12 22 12 22 22 10 13 13 13 23 23 15 17 17 12 24 24 11 25 25 9 26 26 16 27 27 16 18 18 15 28 28 19 29 29 20 31 31 20 33 33 19 34 34 109.3895 111.314 120.0992 119.2633 120.604 106.5888 109.2651 107.5782 112.5324 109.9545 110.7162 119.6116 118.94 121.4452 119.581 121.4203 118.9983 108.5922 111.8211 102.3255 111.9784 110.5785 111.1217 119.6442 119.1649 121.1907 120.0493 118.6699 121.2712 119.4755 121.9478 118.5767 121.8358 116.6991 121.4631 121.4639 115.3418 123.1614 120.9822 119.1634 119.8543 121.4656 117.8181 120.7163 119.489 119.8552 120.6558 120.9272 121.2101 117.8627 120.8688 119.0885 120.0427 120.4035 119.0961 120.5004 120.2914 120.471 119.2375 120.0044 120.6706 119.325 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 30 30 30 32 32 32 5 5 5 9 9 9 4 4 9 9 4 4 5 5 1 1 1 3 3 3 21 21 21 3 3 11 11 3 3 6 6 5 5 14 14 5 5 8 8 2 2 4 4 22 22 6 6 13 13 6 6 10 10 3 3 23 23 8 8 17 17 8 8 15 15 5 5 24 24 6 6 27 27 10 10 18 18 10 10 16 16 10 10 29 29 15 15 31 31 17 17 33 33 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 4 4 4 7 7 7 4 4 4 4 4 4 5 5 5 5 9 9 9 9 7 7 7 7 7 7 7 7 7 6 6 6 6 11 11 11 11 8 8 8 8 14 14 14 14 12 12 12 12 12 12 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 12 12 12 12 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 3 7 21 4 12 22 1 7 21 1 7 21 6 11 6 11 13 23 13 23 2 12 22 2 12 22 2 12 22 8 14 8 14 12 24 12 24 10 13 10 13 16 27 16 27 11 25 11 25 11 25 15 17 15 17 9 26 9 26 8 26 8 26 16 18 16 18 19 29 19 29 7 25 7 25 15 28 15 28 14 28 14 28 20 31 20 31 20 33 20 33 19 34 19 34 18 34 18 34 -171.9104 -50.0611 70.1908 74.1985 -49.8592 -168.8591 150.2523 30.496 -93.4261 -31.8416 -151.5978 84.48 177.0089 -3.637 -0.8689 178.4852 -177.5418 3.5698 0.3535 -178.5349 76.6367 -159.3993 -34.8856 -165.1708 -41.2068 83.3068 -41.6719 82.2921 -153.1942 0.6305 -179.5869 -178.7069 1.0757 -12.672 167.8267 166.6698 -12.8315 179.9562 0.1101 0.1683 -179.6778 -179.9174 0.0506 -0.1335 179.8345 150.6168 -31.4052 28.4796 -153.5424 -95.7315 82.2465 -0.1013 179.9082 179.7416 -0.2488 -0.6345 179.2666 179.5219 -0.5771 0.4091 -179.4913 179.2681 -0.6323 -0.0057 179.9998 179.9851 -0.0094 -179.9973 0.0492 0.0121 -179.9413 -1.2446 -179.0615 178.2332 0.4162 0.0262 179.9856 -179.9409 0.0185 0.0435 -179.9172 -179.962 0.0773 -0.0014 179.9772 -179.9958 -0.0172 -0.0041 -179.9794 179.949 -0.0263 0.0096 179.9881 -179.9687 0.0098 -0.007 -179.9857 179.9686 -0.0101 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 9711 LenP2D= 32045. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.68D-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) 0.00401 0.01015 0.01196 0.01275 0.01440 0.01551 0.01583 0.01597 0.01677 0.01700 0.01729 0.01753 0.01765 0.01870 0.01968 0.01984 0.02006 0.02012 0.02053 0.02071 0.02076 0.02112 0.02148 0.02152 0.02181 0.02217 0.02251 0.04122 0.04834 0.05531 0.06087 0.07674 0.07877 0.13195 0.14732 0.15924 0.15992 0.15998 0.15999 0.16000 0.16000 0.16000 0.16001 0.16027 0.16074 0.16379 0.16723 0.20237 0.21606 0.22004 0.22426 0.22626 0.22686 0.23876 0.24494 0.24689 0.24845 0.25026 0.25196 0.26811 0.30608 0.31259 0.31602 0.31815 0.34144 0.34387 0.34448 0.34587 0.34625 0.34735 0.34840 0.34927 0.34943 0.34974 0.35180 0.35945 0.36019 0.36909 0.38212 0.39246 0.39343 0.39523 0.39893 0.40629 0.42152 0.43034 0.43262 0.43767 0.44726 0.47261 0.48169 0.48778 0.50355 0.51150 0.52072 0.55063 RFO step: Lambda=-6.36938065D-07. 1 2 0.00090804 0.00000087 0.00000518 0.00000511 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 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 2.76289 1.87779 2.80377 1.87696 2.87294 2.68030 2.67241 2.90700 2.11907 2.72833 2.79288 2.73416 2.73600 2.85979 2.09256 2.77375 2.69535 2.64827 2.06572 2.72452 2.70141 2.58276 2.06800 2.07200 2.06631 2.61044 2.06623 2.72770 2.70042 2.07209 2.64922 2.06734 2.64434 2.07211 2.69169 2.07028 2.06978 1.85980 1.88724 2.07137 2.10646 2.10265 1.92393 1.93480 1.90895 1.96177 1.87773 1.85394 2.08726 2.05733 2.13849 2.08876 2.12397 2.07042 1.90090 1.97862 1.79608 1.92415 1.91528 1.94449 2.09078 2.06698 2.12541 2.09980 2.06830 2.11503 2.08195 2.14606 2.05517 2.13119 2.08053 2.07081 2.10296 2.05285 2.12437 2.12077 2.09588 2.06654 2.12205 2.08821 2.07288 2.08204 2.09489 2.10625 2.11904 2.09767 2.06647 2.11945 2.09672 2.06701 2.10996 2.07211 2.10112 2.10225 2.09009 2.09085 2.08464 2.10288 2.09566 -2.96878 -0.78532 1.25324 1.25757 -0.89141 -2.99391 2.82172 0.65373 -1.38120 -0.39844 -2.56643 1.68183 3.05287 -0.10429 -0.01034 3.11569 -3.05642 0.09652 0.00520 -3.12505 1.09547 -3.00648 -0.85844 -3.02575 -0.84452 1.30352 -0.97664 1.20459 -2.93055 0.00106 3.13340 -3.12422 0.00813 -0.24357 2.93754 2.88197 -0.22011 -3.13482 0.01304 0.01574 -3.11959 3.13821 -0.01367 -0.01254 3.11877 2.68887 -0.53456 0.55274 -2.67069 -1.57814 1.48161 -0.00845 3.13183 3.12667 -0.01624 -0.01855 3.12179 3.12943 -0.01341 0.00962 -3.13074 3.13955 -0.00081 -0.00245 3.14142 3.14039 0.00107 -3.14098 -0.00101 -0.00068 3.13929 -0.00649 -3.06283 3.09580 0.03946 0.00162 -3.14153 -3.12978 0.01025 0.00599 -3.13407 -3.13789 0.00523 -0.00068 3.14112 -3.13997 0.00183 -0.00012 3.14098 -3.14012 0.00098 -0.00013 -3.14130 3.14125 0.00008 0.00054 -3.14148 -3.14056 0.00062 -0.00019 -0.00008 -0.00025 -0.00006 0.00006 -0.00003 0.00011 0.00012 -0.00004 0.00002 0.00012 0.00000 0.00007 0.00006 -0.00002 0.00009 0.00007 0.00003 0.00001 -0.00005 0.00009 -0.00001 0.00000 0.00004 0.00000 -0.00003 0.00001 0.00009 0.00006 0.00001 0.00002 0.00000 0.00004 0.00001 0.00008 0.00002 0.00002 -0.00003 0.00005 0.00007 -0.00007 0.00000 0.00001 0.00005 -0.00001 -0.00006 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00005 0.00002 0.00006 -0.00001 -0.00001 0.00000 -0.00004 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00005 -0.00001 0.00006 0.00005 -0.00009 0.00003 -0.00003 0.00001 0.00002 -0.00002 -0.00004 0.00005 0.00003 0.00002 -0.00005 0.00000 0.00004 -0.00004 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00003 -0.00003 0.00000 0.00002 -0.00002 0.00004 0.00000 0.00003 0.00002 -0.00003 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00000 0.00001 0.00005 0.00001 -0.00002 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00006 0.00005 -0.00001 -0.00002 0.00004 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00031 -0.00011 -0.00042 -0.00021 0.00028 -0.00004 0.00012 0.00060 -0.00015 0.00009 0.00019 -0.00016 0.00031 0.00014 0.00000 0.00021 0.00009 -0.00009 0.00000 -0.00021 0.00016 -0.00019 0.00001 0.00002 0.00000 -0.00019 0.00001 0.00024 0.00007 -0.00001 -0.00006 0.00000 -0.00002 -0.00001 0.00013 -0.00001 0.00002 0.00059 0.00056 0.00031 -0.00025 -0.00004 -0.00021 0.00020 -0.00022 0.00000 0.00020 0.00002 0.00000 0.00005 -0.00005 0.00000 0.00003 -0.00003 0.00022 0.00004 -0.00012 0.00031 -0.00039 -0.00012 0.00002 0.00005 -0.00007 0.00004 -0.00003 -0.00001 -0.00001 -0.00006 0.00007 0.00001 -0.00036 0.00035 0.00019 -0.00034 0.00018 -0.00005 -0.00012 0.00017 0.00002 -0.00030 0.00028 0.00005 0.00004 -0.00008 -0.00004 0.00023 -0.00018 -0.00006 -0.00016 0.00022 -0.00007 0.00004 0.00003 -0.00004 0.00014 -0.00010 0.00006 0.00004 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0.00032 -0.00005 0.00018 -0.00082 -0.00041 -0.00003 0.00002 0.00001 0.00008 -0.00009 0.00001 -0.00006 0.00002 0.00004 -0.00028 -0.00022 0.00052 0.00025 -0.00063 0.00041 -0.00013 -0.00005 0.00018 -0.00006 -0.00040 0.00046 0.00013 0.00011 -0.00024 -0.00004 0.00040 -0.00035 -0.00008 -0.00015 0.00023 -0.00011 0.00005 0.00006 0.00001 0.00024 -0.00024 0.00003 0.00015 -0.00018 0.00319 0.00272 0.00312 0.00005 -0.00095 -0.00059 -0.00072 -0.00068 -0.00065 -0.00037 -0.00033 -0.00029 0.00044 0.00059 0.00011 0.00025 -0.00052 -0.00055 -0.00014 -0.00017 -0.00042 0.00062 -0.00033 -0.00063 0.00041 -0.00054 -0.00074 0.00030 -0.00064 0.00001 0.00020 -0.00015 0.00005 -0.00043 -0.00082 -0.00028 -0.00067 -0.00012 -0.00008 -0.00031 -0.00027 0.00017 0.00033 0.00036 0.00052 0.00147 0.00188 0.00014 0.00055 0.00134 0.00175 0.00001 0.00001 -0.00003 -0.00003 0.00005 0.00000 0.00009 0.00004 0.00006 0.00011 0.00008 0.00013 0.00025 0.00018 0.00025 0.00018 -0.00020 -0.00020 -0.00020 -0.00020 0.00005 -0.00033 0.00043 0.00005 -0.00010 -0.00006 -0.00026 -0.00022 -0.00021 -0.00025 -0.00014 -0.00018 -0.00003 -0.00006 -0.00009 -0.00012 0.00007 0.00004 0.00006 0.00004 -0.00011 -0.00006 -0.00008 -0.00003 0.00009 0.00004 0.00012 0.00007 2.76216 1.87758 2.80287 1.87674 2.87330 2.68017 2.67267 2.90761 2.11891 2.72836 2.79325 2.73401 2.73630 2.85995 2.09255 2.77409 2.69554 2.64826 2.06574 2.72423 2.70167 2.58258 2.06799 2.07211 2.06628 2.61025 2.06625 2.72801 2.70057 2.07211 2.64919 2.06730 2.64436 2.07212 2.69189 2.07031 2.06983 1.85993 1.88785 2.07187 2.10604 2.10260 1.92389 1.93505 1.90901 1.96128 1.87777 1.85412 2.08725 2.05734 2.13848 2.08885 2.12380 2.07049 1.90164 1.97894 1.79603 1.92433 1.91446 1.94409 2.09075 2.06700 2.12542 2.09987 2.06821 2.11505 2.08189 2.14608 2.05522 2.13091 2.08030 2.07133 2.10322 2.05221 2.12478 2.12064 2.09582 2.06672 2.12199 2.08781 2.07334 2.08216 2.09501 2.10602 2.11900 2.09807 2.06612 2.11937 2.09657 2.06724 2.10985 2.07216 2.10117 2.10225 2.09032 2.09061 2.08467 2.10303 2.09549 -2.96558 -0.78260 1.25636 1.25762 -0.89237 -2.99450 2.82099 0.65305 -1.38184 -0.39881 -2.56675 1.68154 3.05331 -0.10371 -0.01024 3.11594 -3.05695 0.09597 0.00506 -3.12521 1.09505 -3.00586 -0.85876 -3.02639 -0.84411 1.30298 -0.97738 1.20489 -2.93119 0.00106 3.13360 -3.12436 0.00818 -0.24400 2.93671 2.88169 -0.22078 -3.13494 0.01296 0.01543 -3.11986 3.13837 -0.01334 -0.01218 3.11929 2.69035 -0.53268 0.55288 -2.67014 -1.57680 1.48336 -0.00844 3.13184 3.12664 -0.01627 -0.01850 3.12179 3.12953 -0.01337 0.00967 -3.13064 3.13963 -0.00068 -0.00220 -3.14158 3.14063 0.00126 -3.14118 -0.00120 -0.00088 3.13909 -0.00645 -3.06316 3.09622 0.03951 0.00152 3.14159 -3.13004 0.01004 0.00578 -3.13432 -3.13804 0.00505 -0.00071 3.14106 -3.14006 0.00171 -0.00005 3.14102 -3.14006 0.00101 -0.00024 -3.14136 3.14117 0.00005 0.00063 -3.14143 -3.14044 0.00068 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000245 0.000039 0.006107 0.000908 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.925133e-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 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 14 14 15 15 16 17 17 18 18 19 19 20 4 30 7 32 4 5 9 7 21 6 11 8 14 12 22 10 13 13 23 15 17 12 24 25 26 16 27 16 18 28 19 29 20 31 20 33 34 1.4621 0.9937 1.4837 0.9932 1.5203 1.4184 1.4142 1.5383 1.1214 1.4438 1.4779 1.4469 1.4478 1.5133 1.1073 1.4678 1.4263 1.4014 1.0931 1.4418 1.4295 1.3667 1.0943 1.0965 1.0934 1.3814 1.0934 1.4434 1.429 1.0965 1.4019 1.094 1.3993 1.0965 1.4244 1.0955 1.0953 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 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 4 7 4 4 5 1 1 1 3 3 7 3 3 6 5 5 8 2 2 2 4 4 12 6 6 10 3 3 13 8 8 15 5 5 12 7 7 11 8 8 9 6 6 16 10 10 16 14 14 15 10 10 19 15 15 20 17 17 20 18 18 19 1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 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 30 32 5 9 9 3 7 21 7 21 21 6 11 11 8 14 14 4 12 22 12 22 22 10 13 13 13 23 23 15 17 17 12 24 24 11 25 25 9 26 26 16 27 27 16 18 18 15 28 28 19 29 29 20 31 31 20 33 33 19 34 34 106.5588 108.131 118.6809 120.6911 120.4732 110.2328 110.8557 109.375 112.4012 107.5859 106.2232 119.5911 117.876 122.5265 119.6771 121.6947 118.6261 108.9134 113.3664 102.9079 110.2455 109.7376 111.4113 119.7927 118.429 121.7772 120.3094 118.5047 121.1826 119.2869 122.9603 117.7528 122.1084 119.2054 118.6486 120.4909 117.6196 121.7172 121.5114 120.0848 118.4038 121.5845 119.6457 118.7672 119.2918 120.0286 120.6795 121.412 120.1879 118.4001 121.4357 120.1333 118.431 120.8918 118.7231 120.3851 120.45 119.7531 119.7969 119.4412 120.4861 120.0727 -DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 30 30 30 32 32 32 5 5 5 9 9 9 4 4 9 9 4 4 5 5 1 1 1 3 3 3 21 21 21 3 3 11 11 3 3 6 6 5 5 14 14 5 5 8 8 2 2 4 4 22 22 6 6 13 13 6 6 10 10 3 3 23 23 8 8 17 17 8 8 15 15 5 5 24 24 6 6 27 27 10 10 18 18 10 10 16 16 10 10 29 29 15 15 31 31 17 17 33 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 4 4 4 7 7 7 4 4 4 4 4 4 5 5 5 5 9 9 9 9 7 7 7 7 7 7 7 7 7 6 6 6 6 11 11 11 11 8 8 8 8 14 14 14 14 12 12 12 12 12 12 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 12 12 12 12 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 3 7 21 4 12 22 1 7 21 1 7 21 6 11 6 11 13 23 13 23 2 12 22 2 12 22 2 12 22 8 14 8 14 12 24 12 24 10 13 10 13 16 27 16 27 11 25 11 25 11 25 15 17 15 17 9 26 9 26 8 26 8 26 16 18 16 18 19 29 19 29 7 25 7 25 15 28 15 28 14 28 14 28 20 31 20 31 20 33 20 33 19 34 19 34 18 34 18 -170.0983 -44.9954 71.8056 72.0533 -51.0743 -171.5384 161.6725 37.4558 -79.1367 -22.8289 -147.0455 96.362 174.9163 -5.9754 -0.5925 178.5158 -175.1202 5.5301 0.2977 -179.052 62.7659 -172.2585 -49.1847 -173.363 -48.3874 74.6864 -55.9576 69.018 -167.9082 0.0607 179.5308 -179.0044 0.4657 -13.9555 168.3086 165.1248 -12.6112 -179.6118 0.7469 0.9019 -178.7394 179.8059 -0.783 -0.7186 178.6925 154.0611 -30.6283 31.6698 -153.0195 -90.4208 84.8898 -0.4841 179.4407 179.1448 -0.9304 -1.063 178.8652 179.3032 -0.7686 0.551 -179.3784 179.883 -0.0464 -0.1404 -180.0099 179.9309 0.0614 -179.9649 -0.0577 -0.039 179.8681 -0.3721 -175.4872 177.376 2.2609 0.0927 180.0035 -179.3234 0.5874 0.3432 -179.5691 -179.7881 0.2996 -0.0392 179.9727 -179.9068 0.105 -0.0068 179.9646 -179.9155 0.0559 -0.0076 -179.9834 179.9804 0.0046 0.0308 -179.9933 -179.9406 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 248.19139999999987 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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 1.13230 0.85952 0.94213 0.90795 1.05882 1.13207 1.26929 0.28901 0.38971 0.47280 1.13228 0.85953 0.94326 0.89157 1.07600 1.32417 1.06587 0.35085 0.52181 0.26169 1.17431 0.81373 0.75373 0.41679 0.90287 0.93608 0.77604 -0.10576 -0.15016 0.20726 1.17439 0.81395 0.74042 0.58521 0.90520 0.77903 0.88596 0.17233 0.06434 0.11466 1.17428 0.81369 0.74626 0.49512 0.92320 0.91921 0.78912 -0.10495 -0.03083 0.22016 1.17429 0.81371 0.75044 0.45989 0.92588 0.92277 0.77926 -0.11796 -0.19622 0.21755 1.17440 0.81403 0.74390 0.56664 0.73999 0.90588 0.92468 0.05028 0.05005 0.21836 1.17429 0.81370 0.75109 0.45776 0.91935 0.92954 0.77851 -0.13741 -0.18560 0.21043 1.17433 0.81394 0.74976 0.56438 0.93452 0.95059 0.74993 0.06072 0.18013 0.22595 1.17430 0.81369 0.75135 0.45930 0.91977 0.92840 0.77716 -0.07011 -0.11009 0.21601 1.17435 0.81394 0.75241 0.52129 0.93978 0.92516 0.76434 0.02355 0.14153 0.23208 1.17437 0.81400 0.74867 0.54341 0.94504 0.90128 0.77017 0.13339 0.09127 0.22219 1.17432 0.81393 0.74914 0.55045 0.94235 0.93211 0.76215 0.13206 0.11968 0.24560 1.17432 0.81393 0.74810 0.54554 0.94704 0.92308 0.76769 0.13620 0.12323 0.24766 1.17431 0.81378 0.75537 0.44069 0.92934 0.92277 0.77406 -0.10923 -0.34260 0.20300 1.17434 0.81392 0.74985 0.55704 0.94214 0.92834 0.76125 0.21159 0.13507 0.24678 1.17433 0.81396 0.75151 0.53023 0.93428 0.93718 0.76375 0.02902 0.16255 0.24173 1.17435 0.81396 0.75300 0.54032 0.92202 0.94827 0.76145 0.07892 0.20391 0.24857 1.17437 0.81407 0.75314 0.52925 0.93519 0.93181 0.75750 0.05026 0.08354 0.24288 1.17437 0.81411 0.75390 0.52764 0.94653 0.92037 0.75839 0.15242 -0.03844 0.24141 0.51112 0.26668 0.50544 0.22682 0.51158 0.20908 0.51978 0.26447 0.51569 0.23026 0.52067 0.25526 0.52089 0.26257 0.51886 0.24240 0.52118 0.25739 0.48523 0.15276 0.51982 0.23458 0.49121 0.17257 0.51920 0.24850 0.51935 0.24816 0.3210 1.2511 1.5683 2.0318 -104.1255 -104.7142 -119.5022 -2.9276 -8.5067 0.5215 5.3218 4.7331 -10.0549 -2.9276 -8.5067 0.5215 78.2197 18.2846 0.5749 18.2847 0.8746 34.0448 -26.8373 2.4226 2.8274 -1.2582 -6796.3261 -1324.1710 -169.7780 39.1762 -176.9096 -41.3185 -20.1470 68.1622 -32.9358 -1268.8257 -1199.7036 -294.9959 25.6622 11.3996 -5.6922 0 0 0 0 0 0 0 0 0 0 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:20,19,18,17,16,14,13,9,11,12,15,10,8,6,5,3,7,4,2,1/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/rA:34OOC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1s3;s3;s5;s2s4;s6;s3;s8;s5;s7s11;s8s9;s6;s10;s14s15;s10;s15;s17;s18s19;s4;s7;s9;s11;s12;s13;s14;s16;s17;s1;s18;s2;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.920947 0.000000 2.446699 3.823306 0.000000 1.462061 2.459141 1.520295 0.000000 3.741268 4.314817 1.418354 2.528397 0.000000 4.908922 5.754954 2.473583 3.856924 1.443771 0.000000 2.470927 1.483691 2.541696 1.538317 2.920639 4.340046 0.000000 5.097454 6.591958 2.860615 4.377923 2.499272 1.446854 5.194248 0.000000 2.799227 4.972350 1.414177 2.550670 2.458872 2.848740 3.795222 2.467343 0.000000 6.528949 8.036603 4.328382 5.845085 3.840502 2.521551 6.622114 1.467806 3.815882 0.000000 4.237023 3.733716 2.481174 2.842476 1.477929 2.561910 2.501424 3.872493 3.790157 5.083295 0.000000 3.794259 2.504508 2.884050 2.503552 2.489888 3.798764 1.513336 4.978858 4.291479 6.289188 1.366740 0.000000 4.194081 6.228667 2.442164 3.836628 2.840754 2.468335 4.939480 1.426318 1.401403 2.528606 4.317278 5.140576 0.000000 6.223612 6.628372 3.809924 5.052497 2.525308 1.447830 5.247897 2.489337 4.296235 2.869869 2.999169 4.344060 3.784894 0.000000 7.540065 8.643575 5.184022 6.663020 4.335763 2.891995 7.212936 2.510684 4.977907 1.441753 5.280568 6.593272 3.827728 2.463770 0.000000 7.374584 7.988175 4.943288 6.295596 3.790674 2.469709 6.588137 2.866072 5.140265 2.489685 4.380549 5.723019 4.291681 1.381383 1.443436 0.000000 7.187570 9.053711 5.249167 6.736686 5.044294 3.849037 7.673708 2.545812 4.397997 1.429526 6.384408 7.520907 2.996769 4.297992 2.457978 3.779802 0.000000 8.905152 10.071711 6.583828 8.074463 5.764679 4.320919 8.637596 3.821292 6.266904 2.486513 6.674546 7.997097 5.014145 3.763610 1.429003 2.496087 2.822678 0.000000 8.588191 10.400325 6.613595 8.112533 6.291475 4.990599 9.001000 3.827651 5.799571 2.469676 7.552504 8.751432 4.398423 5.132923 2.833165 4.276599 1.401909 2.438522 0.000000 9.370211 10.867990 7.196724 8.712584 6.602688 5.188662 9.437166 4.336718 6.615464 2.869334 7.684335 8.967995 5.249778 4.923717 2.460380 3.779090 2.453195 1.399327 1.424382 0.000000 2.117282 2.622595 2.144508 1.121363 2.939438 4.225500 2.141901 4.786812 3.093660 6.215974 3.093462 2.778920 4.302465 5.340358 6.987670 6.581662 7.114065 8.386248 8.468780 9.042787 0.000000 2.647632 2.039986 2.914866 2.177876 3.323415 4.613022 1.107333 5.372434 3.983461 6.758741 3.047183 2.177128 5.077024 5.517028 7.371597 6.800032 7.758868 8.767946 9.071755 9.529883 3.064873 0.000000 2.405487 5.056750 2.161094 2.736040 3.437329 3.941652 4.101729 3.462273 1.093134 4.704764 4.641681 4.906344 2.178354 5.389208 5.958429 6.211620 5.056351 7.187615 6.444182 7.400507 3.254627 4.230290 0.000000 5.326576 4.597165 3.462071 3.915947 2.227150 2.810493 3.492381 4.244736 4.672878 5.234449 1.094338 2.121253 4.973047 2.687626 5.132233 4.005346 6.620859 6.445644 7.658200 7.588797 4.044053 4.002168 5.600963 0.000000 4.674236 2.708192 3.979842 3.471135 3.494439 4.699024 2.242970 5.966669 5.387671 7.213803 2.155430 1.096458 6.216291 5.008070 7.376479 6.366810 8.495597 8.745790 9.681241 9.799044 3.619342 2.777258 5.980865 2.468281 0.000000 4.799503 7.114436 3.421756 4.697614 3.933816 3.466151 5.884707 2.189429 2.148808 2.763962 5.409653 6.198493 1.093444 4.673594 4.194515 4.950889 2.666858 5.162008 4.013037 5.100132 5.145093 5.961279 2.487665 6.057599 7.281558 0.000000 6.467366 6.375673 4.170715 5.175071 2.761298 2.204043 5.084075 3.481557 4.942420 3.963062 2.649166 3.933327 4.667133 1.093400 3.445640 2.134833 5.390734 4.629890 6.191775 5.879638 5.407890 5.396718 6.016605 1.986435 4.392014 5.629254 0.000000 8.346019 8.720721 5.919742 7.202746 4.676143 3.463990 7.356101 3.962537 6.210393 3.473866 5.020571 6.342689 5.388133 2.152632 2.188927 1.096503 4.644627 2.707042 4.894827 4.102277 7.453672 7.569602 7.288827 4.438824 6.846201 6.031850 2.458990 0.000000 6.758190 8.906325 5.105862 6.514105 5.202035 4.226900 7.589597 2.791921 4.021385 2.193292 6.634414 7.648943 2.680515 4.968057 3.458386 4.675889 1.093987 3.916269 2.150003 3.433643 6.907515 7.651290 4.473473 7.031787 8.681874 1.986623 6.051231 5.616473 0.000000 0.993683 2.425651 3.282765 1.988249 4.455582 5.726588 2.508921 6.034012 3.784772 7.479477 4.682394 3.963454 5.180586 6.972263 8.440481 8.184321 8.173650 9.823430 9.573639 10.331628 2.424847 2.679357 3.374042 5.753739 4.668772 5.791144 7.101272 9.116021 7.751794 0.000000 9.703492 10.632486 7.323608 8.775501 6.356928 4.935389 9.208660 4.688488 7.155720 3.471616 7.080891 8.420714 5.970101 4.084564 2.179550 2.706955 3.919125 1.096512 3.438635 2.170866 9.060706 9.351063 8.123094 6.691345 9.067641 6.203462 4.758213 2.454055 5.012774 10.588966 0.000000 3.378384 0.993246 4.070419 2.722646 4.465790 5.897401 2.026096 6.788544 5.257746 8.218453 3.784852 2.626685 6.485216 6.708494 8.776750 8.074247 9.265588 10.201186 10.598785 11.029493 2.462781 2.869436 5.383421 4.545795 2.718749 7.392523 6.404929 8.773363 9.149038 2.925873 10.732162 0.000000 9.196674 11.197701 7.385948 8.853375 7.205115 5.966600 9.824331 4.709155 6.430410 3.457568 8.521070 9.679092 5.045348 6.203916 3.928711 5.372145 2.165629 3.429796 1.095547 2.186316 9.211810 9.869026 6.938691 8.685470 10.640507 4.452242 7.271387 5.973104 2.466459 10.189751 4.343893 11.413540 0.000000 10.457738 11.954798 8.291947 9.807625 7.679613 6.256283 10.520799 5.432000 7.696160 3.964581 8.724770 10.021127 6.321228 5.894695 3.455211 4.664822 3.442709 2.170918 2.189072 1.095282 10.128487 10.602588 8.457190 8.574942 10.827121 6.109189 6.795985 4.801973 4.330246 11.421765 2.509622 12.111234 2.517636 0.000000 1.0029132 0.1794121 0.1531235 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= 220 220 220 220 220 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= 9665 LenP2D= 31831. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.74D-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= 220 220 220 220 220 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -843.371952256026 -843.460690335843 -0.088738079818 -843.626174140698 -0.165483804854 -843.643009686824 -0.016835546126 -843.648158195229 -0.005148508405 -843.649487322303 -0.001329127074 -843.649503130690 -0.000015808387 -843.649514118536 -0.000010987846 -843.649694499588 -0.000180381052 -843.649694881316 -0.000000381728 -843.649694865683 0.000000015633 -843.649695098708 -0.000000233025 -843.649695113648 -0.000000014940 -843.649695114160 -0.000000000512 -843.649695114241 -0.000000000081 -843.649695114248 -0.000000000006 -843.649695114 16 8.402777710952e+02 -4.795063258545e+03 1.696145644797e+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. 1.26301106e-01 4.92238678e-01 6.17028951e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 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 -0.003923790 -0.019852132 -0.009243485 -0.031672753 -0.004262422 -0.003196585 -0.004890381 -0.006925554 0.001291849 0.002999823 0.007069550 -0.008937449 -0.001115945 0.008068760 0.000204333 -0.000137827 0.012218623 0.000602224 0.013538782 -0.003768820 -0.001797408 0.009857020 -0.008563336 -0.000436267 -0.011869210 -0.006798775 0.001487336 -0.007733938 -0.010906026 -0.000024253 0.023375724 0.003039458 0.006001785 -0.018244850 0.001435926 -0.002126699 0.013248715 -0.002465204 -0.000903577 -0.022686761 -0.001723063 0.001279233 0.001601375 0.015741756 0.000389665 0.020814111 -0.000848619 -0.001147435 -0.011266263 -0.004607958 0.000447078 -0.003829136 0.009016534 0.000486426 0.011098709 -0.004966483 -0.000766320 0.011948679 -0.004715486 -0.000799756 -0.000472666 0.008690149 0.001266464 0.006981265 -0.001784615 0.007405288 -0.000075690 0.000795543 -0.000156086 -0.005159182 0.002157950 0.000084618 -0.001878106 0.006290233 -0.001072975 -0.002135245 -0.001632579 -0.000051556 0.003332078 0.002497916 -0.000719168 0.001370590 0.004202522 0.000163618 0.002409763 -0.001913866 -0.000175502 -0.005458670 0.000451256 0.001256021 0.001648646 0.004628648 0.000075244 0.001606215 0.002425757 0.009567401 0.002140229 -0.004002874 -0.000248551 0.004578691 0.001007228 -0.000205512 0.031672753 0.007723530 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -843.660468220092 -843.660597002190 -0.000128782098 -843.660594124359 0.000002877831 -843.660599326500 -0.000005202141 -843.660770682945 -0.000171356445 -843.660769941145 0.000000741800 -843.660771232339 -0.000001291193 -843.660771413123 -0.000000180784 -843.660771431110 -0.000000017987 -843.660771431565 -0.000000000455 -843.660771431554 0.000000000010 -843.660771431603 -0.000000000049 -843.660771432 12 8.394270402050e+02 -4.763474633646e+03 1.680768105009e+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 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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 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 1.13234 0.85947 0.94429 0.91754 1.04120 1.08850 1.31199 0.27096 0.38310 0.50621 1.13239 0.85943 0.94887 0.91397 1.04099 1.32135 1.06493 0.34983 0.52746 0.27965 1.17435 0.81375 0.75295 0.43667 0.89570 0.93007 0.77162 -0.10409 -0.13739 0.20764 1.17440 0.81396 0.73831 0.57640 0.89230 0.76256 0.90916 0.17365 0.05679 0.13681 1.17431 0.81374 0.74464 0.51637 0.91394 0.90866 0.78914 -0.12159 -0.05422 0.22339 1.17433 0.81374 0.74891 0.48801 0.91507 0.91510 0.77484 -0.13710 -0.18389 0.21914 1.17443 0.81403 0.74296 0.56439 0.71636 0.90093 0.93999 0.04065 0.05750 0.22953 1.17433 0.81374 0.74912 0.48619 0.91054 0.91896 0.77637 -0.15032 -0.17446 0.21393 1.17435 0.81396 0.74928 0.57670 0.92508 0.94846 0.74958 0.07480 0.19093 0.23252 1.17434 0.81373 0.74959 0.48716 0.91165 0.91823 0.77379 -0.08505 -0.11850 0.21776 1.17439 0.81398 0.75208 0.54294 0.92552 0.92322 0.76098 0.02957 0.13941 0.23659 1.17442 0.81406 0.74920 0.55084 0.93020 0.89573 0.76550 0.12353 0.09223 0.22486 1.17435 0.81395 0.74912 0.56448 0.93251 0.92968 0.75746 0.13771 0.11476 0.24703 1.17434 0.81396 0.74760 0.56137 0.93665 0.92235 0.76408 0.14401 0.12527 0.25212 1.17434 0.81380 0.75464 0.45692 0.92426 0.91500 0.77063 -0.11616 -0.33440 0.20578 1.17437 0.81394 0.74973 0.56931 0.93311 0.92575 0.75659 0.20615 0.12963 0.25086 1.17436 0.81399 0.75089 0.54673 0.92407 0.93382 0.76064 0.03407 0.16253 0.24606 1.17438 0.81399 0.75230 0.55749 0.91503 0.94106 0.75800 0.07505 0.20022 0.25196 1.17441 0.81410 0.75348 0.53758 0.92526 0.92653 0.75323 0.04849 0.07969 0.24679 1.17441 0.81413 0.75374 0.53927 0.94099 0.91230 0.75405 0.14739 -0.02886 0.24425 0.50880 0.28247 0.51028 0.21451 0.51144 0.20427 0.51813 0.26251 0.51145 0.24005 0.51910 0.25439 0.51923 0.26001 0.51593 0.24944 0.51933 0.25839 0.47920 0.15647 0.51643 0.24171 0.48669 0.17975 0.51607 0.25570 0.51601 0.25396 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 -0.455605 -0.438857 0.258730 -0.234345 0.091621 0.271858 -0.180770 0.281612 -0.435670 0.157296 -0.298674 -0.320557 -0.421061 -0.441744 0.435194 -0.509459 -0.347153 -0.439475 -0.259565 -0.251659 0.208730 0.275208 0.284291 0.219355 0.248501 0.226506 0.220761 0.234631 0.222288 0.364330 0.241861 0.333561 0.228225 0.230033 0.00000 2.64647885e-01 6.44640864e-01 5.83092784e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6727 1.6385 1.4821 2.3095 -104.6593 -105.5024 -120.5360 -4.9166 -9.2083 1.1293 5.5733 4.7302 -10.3034 -4.9166 -9.2083 1.1293 84.4634 26.0120 -0.0275 25.4239 9.7973 43.2582 -24.2723 2.9939 1.6057 0.1517 -6956.2275 -1339.0432 -168.9442 -4.1086 -244.3723 -78.3096 -15.8285 75.5775 -35.6616 -1327.5182 -1262.5619 -299.1029 18.1108 13.1648 -9.5430 0 -843.6607714 7.913E-9 8.682E-5 4.1436041,3.5167554,-7.6603595,-3.6553863,-6.8461271,0.8396161 C01 [X(C18H14O2)] 0.2646479 0.6446409 0.5830928 @ 0.000007894 0.000127697 0.000102436 0.000243254 0.000091035 -0.000042492 0.000002315 0.000235874 0.000002427 -0.000118877 -0.000362689 -0.000041796 0.000053894 -0.000113448 -0.000031388 0.000004257 -0.000100745 -0.000022942 -0.000421757 0.000062959 0.000128777 -0.000073596 0.000070750 0.000014987 0.000024113 -0.000074703 -0.000000316 0.000071496 0.000123742 -0.000001387 -0.000105844 0.000161047 0.000004693 0.000184912 -0.000007480 -0.000030252 0.000001564 -0.000099493 -0.000010572 0.000086290 0.000096790 -0.000005218 -0.000046895 -0.000170456 -0.000005745 -0.000110927 0.000075804 0.000010276 0.000048829 -0.000090676 -0.000005099 0.000035208 0.000054927 -0.000001014 -0.000051535 -0.000069183 -0.000004840 0.000035784 0.000058004 -0.000000962 0.000027328 -0.000007530 -0.000029447 0.000046352 -0.000031425 0.000024834 -0.000008204 -0.000001992 0.000006628 0.000027465 -0.000013186 0.000013997 -0.000075202 -0.000000686 0.000002712 0.000003853 0.000007021 0.000002345 -0.000041119 -0.000015142 0.000011202 0.000043868 -0.000006655 -0.000004200 -0.000013513 0.000009059 0.000003868 0.000081729 0.000025368 -0.000027615 0.000003872 0.000012014 -0.000001473 -0.000019060 -0.000028521 -0.000054714 0.000030322 0.000000426 -0.000001900 0.000021928 -0.000018508 -0.000005806 248.19139999999987 AuxInfo=1/0/N:20,19,18,17,16,14,13,9,11,12,15,10,8,6,5,3,7,4,2,1/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/rA:34OOC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1s3;s3;s5;s2s4;s6;s3;s8;s5;s7s11;s8s9;s6;s10;s14s15;s10;s15;s17;s18s19;s4;s7;s9;s11;s12;s13;s14;s16;s17;s1;s18;s2;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000187252 EM64L-G09RevD.01 12-Oct-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:20,19,18,17,16,14,13,9,11,12,15,10,8,6,5,3,7,4,2,1/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/rA:34OOC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1s3;s3;s5;s2s4;s6;s3;s8;s5;s7s11;s8s9;s6;s10;s14s15;s10;s15;s17;s18s19;s4;s7;s9;s11;s12;s13;s14;s16;s17;s1;s18;s2;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1647.inp" -scrdir="/scratch/" chk=000187252-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000187252 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| 0.000403 0.000090 0.012494 0.003049 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.483255e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1399.6187365310 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:20,19,18,17,16,14,13,9,11,12,15,10,8,6,5,3,7,4,2,1/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/rA:34OOC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1s3;s3;s5;s2s4;s6;s3;s8;s5;s7s11;s8s9;s6;s10;s14s15;s10;s15;s17;s18s19;s4;s7;s9;s11;s12;s13;s14;s16;s17;s1;s18;s2;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.920947 0.000000 2.446699 3.823306 0.000000 1.462061 2.459141 1.520295 0.000000 3.741268 4.314817 1.418354 2.528396 0.000000 4.908922 5.754955 2.473583 3.856924 1.443771 0.000000 2.470927 1.483691 2.541696 1.538317 2.920638 4.340046 0.000000 5.097454 6.591959 2.860615 4.377923 2.499272 1.446854 5.194249 0.000000 2.799226 4.972349 1.414177 2.550669 2.458872 2.848741 3.795222 2.467343 0.000000 6.528949 8.036603 4.328382 5.845085 3.840503 2.521551 6.622114 1.467805 3.815882 0.000000 4.237023 3.733716 2.481174 2.842476 1.477928 2.561910 2.501423 3.872493 3.790157 5.083295 0.000000 3.794259 2.504508 2.884050 2.503552 2.489888 3.798764 1.513336 4.978858 4.291479 6.289188 1.366740 0.000000 4.194081 6.228668 2.442165 3.836628 2.840755 2.468335 4.939481 1.426318 1.401403 2.528605 4.317278 5.140576 0.000000 6.223612 6.628372 3.809924 5.052497 2.525308 1.447829 5.247897 2.489337 4.296235 2.869869 2.999170 4.344061 3.784894 0.000000 7.540065 8.643576 5.184022 6.663020 4.335764 2.891996 7.212936 2.510684 4.977907 1.441753 5.280568 6.593273 3.827728 2.463770 0.000000 7.374583 7.988175 4.943288 6.295595 3.790674 2.469709 6.588137 2.866072 5.140265 2.489685 4.380549 5.723019 4.291680 1.381383 1.443436 0.000000 7.187570 9.053711 5.249167 6.736686 5.044295 3.849038 7.673709 2.545812 4.397998 1.429526 6.384408 7.520907 2.996769 4.297991 2.457978 3.779802 0.000000 8.905152 10.071711 6.583828 8.074463 5.764679 4.320919 8.637596 3.821292 6.266904 2.486513 6.674546 7.997097 5.014144 3.763610 1.429002 2.496087 2.822678 0.000000 8.588191 10.400325 6.613595 8.112532 6.291476 4.990599 9.001000 3.827651 5.799571 2.469675 7.552504 8.751432 4.398422 5.132922 2.833164 4.276599 1.401908 2.438522 0.000000 9.370211 10.867990 7.196724 8.712584 6.602689 5.188661 9.437166 4.336717 6.615464 2.869334 7.684335 8.967995 5.249777 4.923716 2.460380 3.779090 2.453195 1.399327 1.424382 0.000000 2.117282 2.622595 2.144509 1.121364 2.939438 4.225500 2.141901 4.786812 3.093660 6.215975 3.093463 2.778921 4.302465 5.340359 6.987671 6.581662 7.114065 8.386248 8.468780 9.042787 0.000000 2.647632 2.039985 2.914866 2.177876 3.323415 4.613022 1.107333 5.372435 3.983460 6.758742 3.047183 2.177127 5.077024 5.517028 7.371597 6.800032 7.758869 8.767945 9.071756 9.529883 3.064872 0.000000 2.405487 5.056750 2.161094 2.736040 3.437329 3.941653 4.101730 3.462273 1.093134 4.704764 4.641681 4.906345 2.178354 5.389208 5.958430 6.211620 5.056352 7.187615 6.444182 7.400507 3.254627 4.230290 0.000000 5.326576 4.597165 3.462071 3.915947 2.227150 2.810493 3.492380 4.244736 4.672878 5.234449 1.094338 2.121254 4.973047 2.687626 5.132233 4.005346 6.620859 6.445644 7.658200 7.588796 4.044054 4.002168 5.600964 0.000000 4.674236 2.708193 3.979841 3.471134 3.494438 4.699023 2.242969 5.966669 5.387670 7.213803 2.155430 1.096457 6.216290 5.008070 7.376478 6.366810 8.495597 8.745789 9.681241 9.799043 3.619342 2.777256 5.980864 2.468281 0.000000 4.799503 7.114437 3.421756 4.697614 3.933817 3.466152 5.884707 2.189429 2.148809 2.763962 5.409653 6.198493 1.093444 4.673594 4.194515 4.950889 2.666859 5.162008 4.013037 5.100132 5.145094 5.961279 2.487665 6.057599 7.281558 0.000000 6.467366 6.375674 4.170715 5.175072 2.761299 2.204043 5.084075 3.481558 4.942421 3.963063 2.649166 3.933328 4.667133 1.093400 3.445640 2.134833 5.390734 4.629890 6.191775 5.879638 5.407891 5.396718 6.016606 1.986435 4.392013 5.629254 0.000000 8.346019 8.720722 5.919742 7.202746 4.676144 3.463990 7.356101 3.962537 6.210393 3.473867 5.020571 6.342689 5.388133 2.152632 2.188927 1.096504 4.644627 2.707042 4.894827 4.102277 7.453672 7.569602 7.288827 4.438823 6.846201 6.031850 2.458990 0.000000 6.758190 8.906325 5.105862 6.514105 5.202035 4.226901 7.589597 2.791921 4.021385 2.193292 6.634414 7.648943 2.680515 4.968057 3.458386 4.675889 1.093987 3.916269 2.150003 3.433643 6.907516 7.651291 4.473473 7.031786 8.681873 1.986623 6.051231 5.616474 0.000000 0.993682 2.425651 3.282765 1.988249 4.455582 5.726588 2.508921 6.034012 3.784772 7.479477 4.682395 3.963454 5.180586 6.972263 8.440481 8.184320 8.173651 9.823429 9.573639 10.331628 2.424847 2.679358 3.374042 5.753740 4.668772 5.791144 7.101272 9.116021 7.751794 0.000000 9.703492 10.632486 7.323607 8.775500 6.356928 4.935389 9.208660 4.688488 7.155721 3.471616 7.080891 8.420714 5.970100 4.084564 2.179550 2.706955 3.919125 1.096512 3.438636 2.170866 9.060706 9.351063 8.123095 6.691345 9.067641 6.203462 4.758212 2.454054 5.012774 10.588966 0.000000 3.378384 0.993246 4.070419 2.722646 4.465789 5.897401 2.026095 6.788544 5.257745 8.218453 3.784852 2.626685 6.485216 6.708494 8.776750 8.074247 9.265588 10.201185 10.598785 11.029493 2.462781 2.869435 5.383421 4.545795 2.718749 7.392523 6.404930 8.773364 9.149038 2.925873 10.732162 0.000000 9.196674 11.197702 7.385948 8.853375 7.205115 5.966600 9.824331 4.709155 6.430411 3.457567 8.521070 9.679092 5.045348 6.203915 3.928711 5.372145 2.165629 3.429796 1.095547 2.186316 9.211810 9.869027 6.938691 8.685470 10.640507 4.452242 7.271388 5.973104 2.466459 10.189751 4.343893 11.413540 0.000000 10.457738 11.954799 8.291948 9.807625 7.679614 6.256283 10.520799 5.432000 7.696160 3.964581 8.724770 10.021127 6.321228 5.894694 3.455211 4.664823 3.442708 2.170918 2.189072 1.095282 10.128487 10.602589 8.457190 8.574942 10.827121 6.109190 6.795985 4.801973 4.330246 11.421765 2.509622 12.111234 2.517636 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:20,19,18,17,16,14,13,9,11,12,15,10,8,6,5,3,7,4,2,1/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/rA:34OOC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1s3;s3;s5;s2s4;s6;s3;s8;s5;s7s11;s8s9;s6;s10;s14s15;s10;s15;s17;s18s19;s4;s7;s9;s11;s12;s13;s14;s16;s17;s1;s18;s2;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0029133 0.1794121 0.1531235 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= 9665 LenP2D= 31831. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.74D-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= 220 220 220 220 220 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -843.404293755216 -843.481402839875 -0.077109084658 -843.632145483706 -0.150742643832 -843.651883423270 -0.019737939564 -843.658784684526 -0.006901261256 -843.660717060982 -0.001932376455 -843.660738295733 -0.000021234751 -843.660754402683 -0.000016106951 -843.660766499216 -0.000012096532 -843.660766553662 -0.000000054446 -843.660766854282 -0.000000300621 -843.660766964104 -0.000000109822 -843.660766985357 -0.000000021252 -843.660766986021 -0.000000000665 -843.660766986116 -0.000000000094 -843.660766986103 0.000000000012 -843.660766986 16 8.394270155299e+02 -4.763474639807e+03 1.680768120760e+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= 939524096 MDV= 598571744 LenX= 598571744 LenY= 598519319 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= 939523524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346789200. 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= 1.14D+03 1.74D+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= 1.70D+02 1.60D+00. 102 vectors produced by pass 2 Test12= 1.10D-14 1.00D-09 XBig12= 1.34D+00 8.22D-02. 102 vectors produced by pass 3 Test12= 1.10D-14 1.00D-09 XBig12= 1.04D-03 2.57D-03. 81 vectors produced by pass 4 Test12= 1.10D-14 1.00D-09 XBig12= 1.53D-07 2.36D-05. 13 vectors produced by pass 5 Test12= 1.10D-14 1.00D-09 XBig12= 1.40D-11 5.42D-07. 2 vectors produced by pass 6 Test12= 1.10D-14 1.00D-09 XBig12= 6.25D-15 6.29D-09. InvSVY: IOpt=1 It= 1 EMax= 7.54D-15 Solved reduced A of dimension 504 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 221.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 371.723 11.143 205.054 -3.061 -1.504 88.116 721.153 26.520 463.799 -4.471 -4.396 142.664 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2745.400S 2017-10-12T15:44:00.000+02:00 -18.77763 -18.76183 -9.96436 -9.96298 -9.92448 -9.92424 -9.92242 -9.92213 -9.92058 -9.91964 -9.91917 -9.91719 -9.91049 -9.91023 -9.91004 -9.90973 -9.90902 -9.90879 -9.90835 -9.90415 -0.95066 -0.92632 -0.80923 -0.78590 -0.75159 -0.73624 -0.70241 -0.69636 -0.67044 -0.65793 -0.64731 -0.58732 -0.57326 -0.57001 -0.54642 -0.54136 -0.50503 -0.47861 -0.47750 -0.46990 -0.45318 -0.44591 -0.43048 -0.42209 -0.40818 -0.40245 -0.38902 -0.38734 -0.37358 -0.37186 -0.36646 -0.36238 -0.35834 -0.35029 -0.33295 -0.32741 -0.31970 -0.30019 -0.29760 -0.28826 -0.28317 -0.27982 -0.27857 -0.25061 -0.24383 -0.23069 -0.22261 -0.20113 -0.18959 -0.08691 -0.07056 -0.04763 -0.02688 0.00881 0.02806 0.03976 0.06515 0.08011 0.08691 0.09122 0.09837 0.11054 0.11447 0.12274 0.12929 0.13418 0.13850 0.14245 0.15135 0.15727 0.17032 0.17277 0.18138 0.19128 0.19886 0.20467 0.20977 0.21530 0.22395 0.22820 0.23397 0.23929 0.24816 0.25643 0.26399 0.27263 0.28184 0.28499 0.28745 0.30003 0.30363 0.31009 0.31445 0.32484 0.32730 0.33565 0.33702 0.34012 0.34546 0.35052 0.35406 0.35815 0.36341 0.36471 0.36887 0.37423 0.37988 0.38267 0.39185 0.39549 0.39950 0.40360 0.41123 0.41396 0.41960 0.42957 0.43055 0.44008 0.44592 0.46306 0.47690 0.47774 0.49446 0.49706 0.50917 0.52182 0.54514 0.54792 0.55547 0.56364 0.57170 0.58013 0.60075 0.60648 0.61730 0.62456 0.63227 0.64391 0.65673 0.66147 0.67297 0.68394 0.70037 0.70777 0.73453 0.76142 0.79259 0.80547 0.82484 0.84167 0.85310 0.86410 0.88453 0.90833 0.92349 0.93154 0.94533 0.95442 0.95940 0.96310 0.97651 0.99557 1.00283 1.00741 1.01787 1.03058 1.05092 1.06781 1.12043 1.12768 1.13392 1.16661 1.17802 1.19485 1.21914 1.23207 1.25371 1.26781 1.28568 1.31407 1.34811 1.37618 1.39454 1.43695 1.48217 1.51468 1.66006 1.76350 22.25574 22.44207 22.48842 22.51721 22.56162 22.57073 22.59459 22.60906 22.62978 22.66231 22.68340 22.70217 22.72384 22.75663 22.76268 22.78260 22.78405 22.82409 41.46566 41.54312 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 -0.455586 -0.438851 0.258697 -0.234480 0.091523 0.271977 -0.180740 0.281619 -0.435648 0.157230 -0.298688 -0.320548 -0.421033 -0.441690 0.435180 -0.509496 -0.347106 -0.439486 -0.259578 -0.251668 0.208787 0.275209 0.284293 0.219370 0.248499 0.226515 0.220761 0.234632 0.222289 0.364335 0.241859 0.333557 0.228229 0.230039 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 -0.091251 -0.105294 0.258697 -0.025694 0.091523 0.271977 0.094469 0.281619 -0.151355 0.157230 -0.079318 -0.072050 -0.194518 -0.220930 0.435180 -0.274864 -0.124817 -0.197627 -0.031349 -0.021628 0.00000 -2.64744879e-01 6.68600908e-01 -5.55511343e-01 3.71722682e+02 1.11428007e+01 2.05054384e+02 -3.06089247e+00 -1.50370641e+00 8.81159318e+01 -5.3330 -2.2698 -0.0008 -0.0006 0.0003 9.5525 43.9858 59.8928 89.6690 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 43.9759 59.8901 89.6659 117.0260 144.7265 186.6836 222.2334 250.6248 262.9733 265.6675 286.9823 333.7951 359.9574 394.0553 409.2371 448.3945 453.4008 467.5050 478.9522 498.8624 515.8764 521.9463 533.4627 537.2338 574.5118 588.2808 623.4749 651.2077 703.1361 713.4469 754.6676 772.0768 785.7621 788.5161 808.9650 842.6804 856.6756 859.5317 867.4037 888.0155 917.8872 937.8427 954.8059 967.4191 978.8860 983.8992 992.4317 1026.1132 1034.1787 1047.2656 1071.7806 1091.4561 1135.4122 1157.1801 1174.1965 1181.2840 1188.9991 1196.1221 1217.2488 1235.9460 1246.1374 1248.6832 1262.3494 1270.5468 1306.5767 1329.1024 1352.9367 1354.9068 1379.6033 1384.0469 1401.6836 1407.7260 1422.3505 1448.0496 1458.7459 1501.0460 1538.3136 1577.8836 1589.4249 1615.2252 1626.2725 1631.1435 2848.2095 3013.7028 3121.7406 3124.3364 3130.3009 3133.6043 3147.3153 3155.3165 3155.6657 3166.2828 3167.1208 3177.0191 3524.5030 3527.9489 5.7755 4.4597 5.4855 3.8682 5.7764 4.6682 3.9345 5.2632 4.6099 4.8301 4.8230 4.0051 1.1948 3.1548 4.5909 4.2053 2.7131 5.5145 1.5356 2.5327 4.6905 5.3639 3.1744 4.2047 6.2022 3.0825 4.0955 4.9479 3.6305 2.5716 1.3844 2.3449 3.0784 3.2998 1.9192 1.8317 3.9773 2.8131 3.4694 2.0236 3.4410 3.8635 1.4029 1.3370 1.3555 1.3970 1.3542 3.7076 3.2283 3.0562 3.2352 2.2183 1.6139 1.2542 1.1709 1.2009 1.2669 1.6164 1.4099 1.9719 1.4876 1.5380 1.4352 1.7850 2.3999 1.4618 1.5779 1.6791 2.7879 2.5803 2.2181 6.0126 2.2436 3.9629 2.4767 3.3827 4.4895 7.7357 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