Gaussian 09 GINC-KIMIK2080 CBGUSER 000256366 EM64L-G09RevD.01 24-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 208.17059999999992 0 1 AuxInfo=1/0/N:17,16,14,15,7,8,12,13,2,9,10,3,11,4,6,5,1/E:(3,4)(5,6)(7,8)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,13.3,14.3,15.3,16.3,17.1/rA:33O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s5;s4;s4;s6;s6;;s9s11;s10s11;s7;s8;s14s15;s11;s2;s2;s3;s3;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31967.inp" -scrdir="/scratch/" chk=000256366.chk nprocshared=4 mem=3GB #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 000256366 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 2 3 3 3 4 4 5 6 6 7 7 8 8 9 9 10 10 11 11 11 12 13 14 14 15 15 16 17 17 17 5 3 4 18 19 5 20 21 7 8 6 9 10 14 22 15 23 12 24 13 25 12 13 17 26 27 16 28 16 29 30 31 32 33 1.215 1.5339 1.5036 1.1112 1.1112 1.5147 1.11 1.11 1.4034 1.4034 1.4932 1.4025 1.4066 1.3973 1.0881 1.3973 1.0881 1.3946 1.0903 1.3936 1.0955 1.4059 1.4047 1.4925 1.0881 1.0883 1.3985 1.0887 1.3985 1.0887 1.0875 1.0988 1.0986 1.1012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 18 2 2 2 5 5 20 2 2 7 1 1 3 5 5 9 4 4 14 4 4 15 6 6 12 6 6 13 12 12 13 9 9 11 10 10 11 7 7 16 8 8 16 14 14 15 11 11 11 31 31 32 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 4 18 19 18 19 19 5 20 21 20 21 21 7 8 8 3 6 6 9 10 10 14 22 22 15 23 23 12 24 24 13 25 25 13 17 17 11 26 26 11 27 27 16 28 28 16 29 29 15 30 30 31 32 33 32 33 33 110.7623 109.737 109.7351 111.137 111.1405 104.1328 111.711 109.7671 109.7691 109.8296 109.8268 105.7648 120.2401 120.2399 119.5192 121.6229 120.8312 117.5459 123.3016 117.6079 119.0905 120.128 119.9918 119.8799 120.128 119.9917 119.8799 120.4329 120.5985 118.9686 120.6853 118.8907 120.424 119.3973 120.2497 120.3487 120.3332 119.7712 119.8955 120.0606 119.8274 120.1119 120.2301 119.8353 119.9346 120.23 119.8353 119.9347 119.7647 120.1176 120.1175 112.4623 112.5011 110.6215 106.9065 106.9765 107.0459 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 18 18 18 19 19 19 3 3 18 18 19 19 2 2 20 20 21 21 2 2 8 8 2 2 7 7 1 1 3 3 5 5 10 10 5 5 9 9 4 4 22 22 4 4 23 23 6 6 24 24 6 6 25 25 13 13 17 17 12 12 17 17 12 12 12 13 13 13 7 7 28 28 8 8 29 29 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 8 8 8 8 6 6 6 6 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 17 17 17 17 17 17 16 16 16 16 16 16 16 16 5 20 21 5 20 21 5 20 21 7 8 7 8 7 8 1 6 1 6 1 6 14 22 14 22 15 23 15 23 9 10 9 10 12 24 12 24 13 25 13 25 16 28 16 28 16 29 16 29 11 26 11 26 11 27 11 27 9 26 9 26 10 27 10 27 31 32 33 31 32 33 15 30 15 30 14 30 14 30 179.926 57.8477 -57.9978 -56.9994 -179.0778 65.0768 56.8483 -65.2301 178.9245 -89.8634 89.7956 147.8756 -32.4653 32.3975 -147.9434 -0.0809 179.9062 121.9615 -58.0514 -122.1239 57.8631 179.7663 -0.4449 0.1047 179.8935 -179.7659 0.4439 -0.1044 -179.8945 -179.7139 0.2769 0.299 -179.7102 -179.9647 0.038 0.0446 -179.9526 179.9564 -0.038 -0.0524 179.9532 -0.0712 179.8332 -179.8602 0.0441 0.0705 -179.834 179.8609 -0.0436 0.0434 -179.9236 -179.9593 0.0738 -0.028 179.9378 179.9663 -0.0679 -0.1234 179.8435 -179.3691 0.5978 0.1155 -179.8502 179.3605 -0.6052 -151.3805 -30.5915 89.0711 29.381 150.17 -90.1674 0.0364 179.9088 -179.8679 0.0045 -0.0361 -179.9085 179.8683 -0.004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 198 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 33 33 33 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= 9045 NPrTT= 46158 LenC2= 7768 LenP2D= 25324. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 7.25D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00316 0.00569 0.00717 0.00813 0.00855 0.01507 0.01539 0.01680 0.02015 0.02045 0.02051 0.02070 0.02080 0.02086 0.02087 0.02103 0.02104 0.02108 0.02113 0.02116 0.02117 0.02120 0.02120 0.03253 0.04177 0.04206 0.05253 0.05394 0.07149 0.07308 0.09167 0.09314 0.12742 0.13074 0.15459 0.15853 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16009 0.16115 0.20053 0.21982 0.21993 0.22000 0.22186 0.22471 0.22724 0.23460 0.24464 0.24984 0.24990 0.25063 0.25167 0.29039 0.30646 0.31413 0.32293 0.32476 0.32541 0.32622 0.32664 0.33508 0.33605 0.33824 0.33991 0.34254 0.34791 0.34961 0.34984 0.35013 0.35033 0.35037 0.35100 0.35134 0.41250 0.41621 0.41625 0.41651 0.44698 0.45051 0.45252 0.45592 0.45818 0.45910 0.46493 0.48096 0.73394 RFO step: Lambda=-7.99931368D-08. 1 2 3 0.00088091 0.00000115 0.00000000 0.00000254 0.00000229 0.00000229 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 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 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 2.39581 2.92471 2.87498 2.08806 2.08805 2.89696 2.09600 2.09601 2.68205 2.68208 2.83820 2.68536 2.68662 2.67079 2.07415 2.67075 2.07415 2.66377 2.06949 2.65755 2.06974 2.68301 2.68655 2.86705 2.07243 2.07246 2.67278 2.07141 2.67279 2.07141 2.07088 2.08613 2.08632 2.09312 1.94658 1.89553 1.89565 1.93525 1.93520 1.85257 1.97363 1.91947 1.91936 1.90288 1.90242 1.84127 2.10923 2.10901 2.06457 2.10645 2.10527 2.07147 2.14389 2.07019 2.06910 2.11157 2.08207 2.08949 2.11162 2.08203 2.08949 2.10308 2.10080 2.07930 2.10655 2.05881 2.11782 2.06200 2.11046 2.11057 2.11373 2.08796 2.08149 2.11189 2.08960 2.08170 2.09667 2.09248 2.09402 2.09664 2.09248 2.09405 2.08530 2.09893 2.09894 1.94676 1.94817 1.93348 1.88907 1.87124 1.87167 -3.13918 1.01227 -1.00812 -1.00135 -3.13309 1.12971 1.00616 -1.12558 3.13722 -1.55769 1.55388 2.61064 -0.56097 0.55729 -2.61432 0.00306 -3.13877 2.14406 -0.99777 -2.13746 1.00390 3.10978 -0.04254 -0.00254 3.12832 -3.10977 0.04261 0.00256 -3.12825 -3.14016 0.00397 0.00166 -3.13739 -3.13997 -0.00231 -0.00092 3.13675 3.13984 0.00187 0.00067 -3.13730 -0.00027 3.13491 -3.13108 0.00409 0.00023 -3.13491 3.13099 -0.00415 -0.00265 3.13777 -3.14037 0.00005 0.00315 -3.13743 3.14099 0.00042 0.00631 -3.13412 -3.11676 0.02600 -0.00655 3.13403 3.11651 -0.02610 -2.64089 -0.52517 1.55929 0.51975 2.63546 -1.56326 0.00310 3.13768 -3.13207 0.00250 -0.00308 -3.13766 3.13205 -0.00252 0.00002 0.00002 0.00002 0.00001 0.00001 -0.00003 0.00001 0.00002 0.00001 0.00002 -0.00004 0.00003 0.00002 0.00004 0.00000 0.00004 0.00000 0.00003 0.00001 0.00001 0.00001 0.00001 0.00003 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00002 -0.00002 0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00004 0.00001 0.00003 0.00000 0.00003 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 -0.00002 -0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00002 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00010 -0.00003 0.00003 0.00003 -0.00012 0.00003 0.00004 -0.00002 -0.00002 -0.00026 0.00001 0.00003 0.00000 -0.00006 0.00000 -0.00006 -0.00002 0.00000 -0.00004 0.00002 -0.00003 0.00000 -0.00003 -0.00006 -0.00005 -0.00002 -0.00002 -0.00002 -0.00002 -0.00004 -0.00003 -0.00004 -0.00002 -0.00011 0.00010 0.00012 0.00012 0.00009 -0.00032 0.00014 -0.00018 -0.00021 0.00028 0.00019 -0.00023 -0.00003 -0.00004 0.00007 -0.00016 0.00006 0.00015 -0.00015 0.00022 -0.00008 -0.00005 0.00005 0.00001 -0.00006 0.00005 0.00001 0.00011 -0.00012 0.00001 0.00003 -0.00006 0.00003 0.00008 -0.00002 -0.00007 -0.00011 0.00006 0.00005 -0.00003 0.00000 0.00003 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00012 0.00013 -0.00001 -0.00017 -0.00006 -0.00003 0.00017 -0.00015 0.00036 0.00031 -0.00001 0.00050 0.00005 -0.00027 0.00024 -0.00012 -0.00001 -0.00025 -0.00015 0.00002 0.00012 0.00008 0.00033 0.00015 0.00039 0.00012 0.00036 0.00018 0.00021 0.00008 0.00011 -0.00018 -0.00020 -0.00008 -0.00010 0.00004 0.00004 -0.00020 -0.00021 0.00009 0.00002 0.00009 0.00002 -0.00008 -0.00003 -0.00008 -0.00003 0.00000 -0.00004 -0.00003 -0.00007 0.00001 0.00005 0.00003 0.00007 -0.00004 0.00001 0.00003 0.00009 0.00002 -0.00003 -0.00003 -0.00008 -0.00002 -0.00008 -0.00005 -0.00010 0.00003 0.00008 0.00006 0.00011 0.00069 0.00066 0.00070 0.00067 0.00063 0.00067 -0.00007 0.00000 -0.00004 0.00004 0.00007 0.00000 0.00003 -0.00004 0.00004 -0.00001 0.00006 0.00001 0.00002 -0.00010 0.00000 0.00003 0.00003 0.00004 -0.00003 0.00008 0.00003 0.00008 0.00004 0.00007 0.00004 0.00007 0.00002 0.00004 0.00001 0.00004 0.00005 -0.00001 0.00002 0.00004 0.00004 0.00004 0.00005 0.00005 0.00005 0.00009 0.00006 0.00007 0.00005 -0.00006 -0.00005 0.00005 0.00003 -0.00004 -0.00004 -0.00007 -0.00012 0.00019 0.00007 -0.00002 0.00002 -0.00001 -0.00001 -0.00006 -0.00002 0.00009 0.00008 -0.00005 -0.00003 0.00001 -0.00002 0.00001 0.00001 -0.00003 0.00002 0.00002 -0.00004 0.00002 0.00002 0.00000 -0.00002 -0.00002 0.00007 -0.00005 0.00000 0.00002 -0.00002 0.00002 0.00001 -0.00003 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00009 -0.00002 -0.00007 0.00001 0.00029 0.00013 0.00026 0.00035 0.00019 0.00033 0.00025 0.00009 0.00022 -0.00014 -0.00024 -0.00014 -0.00023 -0.00014 -0.00024 0.00048 0.00045 0.00050 0.00046 0.00061 0.00058 -0.00017 -0.00007 -0.00007 0.00002 0.00017 0.00008 0.00007 -0.00002 -0.00023 -0.00012 -0.00019 -0.00008 0.00002 0.00012 -0.00009 0.00001 -0.00001 -0.00006 0.00009 0.00004 0.00002 0.00006 -0.00008 -0.00004 -0.00002 -0.00005 0.00007 0.00004 0.00007 0.00004 -0.00003 -0.00006 -0.00007 -0.00004 -0.00002 0.00001 -0.00004 -0.00001 0.00001 0.00004 0.00004 0.00001 0.00000 -0.00003 0.00213 0.00210 0.00218 0.00218 0.00215 0.00222 0.00004 -0.00008 0.00000 -0.00012 -0.00004 0.00008 0.00000 0.00012 0.00009 0.00009 0.00003 0.00004 0.00005 -0.00022 0.00003 0.00007 0.00001 0.00002 -0.00030 0.00009 0.00006 0.00008 -0.00002 0.00007 -0.00002 0.00005 0.00002 -0.00001 0.00003 0.00001 0.00006 -0.00004 -0.00004 -0.00002 0.00002 0.00002 0.00003 0.00002 0.00001 0.00006 0.00002 0.00004 -0.00006 0.00004 0.00007 0.00017 0.00012 -0.00036 0.00010 -0.00025 -0.00033 0.00046 0.00026 -0.00025 -0.00001 -0.00005 0.00006 -0.00024 0.00002 0.00022 -0.00007 0.00017 -0.00011 -0.00004 0.00002 0.00002 -0.00005 0.00002 0.00002 0.00012 -0.00015 0.00003 0.00004 -0.00006 0.00001 0.00006 0.00005 -0.00011 -0.00011 0.00007 0.00003 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00003 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00010 0.00014 0.00008 -0.00018 -0.00014 -0.00002 0.00046 -0.00002 0.00062 0.00066 0.00018 0.00083 0.00030 -0.00018 0.00046 -0.00026 -0.00025 -0.00038 -0.00038 -0.00012 -0.00012 0.00057 0.00078 0.00065 0.00086 0.00073 0.00094 0.00001 0.00013 0.00001 0.00013 -0.00001 -0.00012 -0.00001 -0.00012 -0.00019 -0.00008 -0.00040 -0.00029 0.00011 0.00013 0.00000 0.00002 -0.00009 -0.00009 0.00001 0.00001 0.00001 0.00001 -0.00011 -0.00011 -0.00001 -0.00001 0.00010 0.00011 0.00002 0.00005 0.00000 0.00003 -0.00005 -0.00007 -0.00005 -0.00007 -0.00006 -0.00009 -0.00004 -0.00007 0.00007 0.00010 0.00005 0.00008 0.00283 0.00276 0.00288 0.00285 0.00278 0.00289 -0.00004 -0.00008 -0.00004 -0.00008 0.00004 0.00008 0.00003 0.00007 2.39591 2.92480 2.87501 2.08809 2.08811 2.89674 2.09602 2.09608 2.68206 2.68211 2.83791 2.68545 2.68668 2.67087 2.07413 2.67082 2.07412 2.66382 2.06951 2.65754 2.06977 2.68302 2.68660 2.86701 2.07239 2.07245 2.67280 2.07143 2.67282 2.07143 2.07089 2.08618 2.08633 2.09316 1.94652 1.89556 1.89572 1.93543 1.93532 1.85221 1.97373 1.91922 1.91903 1.90335 1.90268 1.84102 2.10922 2.10896 2.06463 2.10621 2.10529 2.07169 2.14382 2.07037 2.06899 2.11153 2.08210 2.08951 2.11157 2.08205 2.08951 2.10320 2.10064 2.07933 2.10660 2.05875 2.11783 2.06206 2.11051 2.11046 2.11362 2.08803 2.08153 2.11187 2.08961 2.08170 2.09669 2.09249 2.09399 2.09665 2.09250 2.09402 2.08529 2.09893 2.09894 1.94687 1.94830 1.93357 1.88888 1.87111 1.87164 -3.13872 1.01224 -1.00750 -1.00069 -3.13291 1.13053 1.00646 -1.12577 3.13768 -1.55795 1.55363 2.61026 -0.56135 0.55716 -2.61444 0.00363 -3.13799 2.14471 -0.99691 -2.13672 1.00485 3.10979 -0.04241 -0.00253 3.12845 -3.10978 0.04249 0.00255 -3.12837 -3.14035 0.00389 0.00127 -3.13768 -3.13986 -0.00217 -0.00091 3.13678 3.13974 0.00177 0.00068 -3.13729 -0.00026 3.13492 -3.13120 0.00398 0.00022 -3.13492 3.13110 -0.00404 -0.00263 3.13782 -3.14037 0.00008 0.00310 -3.13750 3.14094 0.00035 0.00625 -3.13420 -3.11679 0.02594 -0.00648 3.13412 3.11657 -0.02602 -2.63806 -0.52241 1.56217 0.52259 2.63824 -1.56036 0.00307 3.13759 -3.13211 0.00242 -0.00305 -3.13758 3.13208 -0.00245 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000013 0.005470 0.000881 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.074731e-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 1 2 2 2 2 3 3 3 4 4 5 6 6 7 7 8 8 9 9 10 10 11 11 11 12 13 14 14 15 15 16 17 17 17 5 3 4 18 19 5 20 21 7 8 6 9 10 14 22 15 23 12 24 13 25 12 13 17 26 27 16 28 16 29 30 31 32 33 1.2678 1.5477 1.5214 1.105 1.105 1.533 1.1092 1.1092 1.4193 1.4193 1.5019 1.421 1.4217 1.4133 1.0976 1.4133 1.0976 1.4096 1.0951 1.4063 1.0953 1.4198 1.4217 1.5172 1.0967 1.0967 1.4144 1.0961 1.4144 1.0961 1.0959 1.1039 1.104 1.1076 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 18 2 2 2 5 5 20 2 2 7 1 1 3 5 5 9 4 4 14 4 4 15 6 6 12 6 6 13 12 12 13 9 9 11 10 10 11 7 7 16 8 8 16 14 14 15 11 11 11 31 31 32 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 4 18 19 18 19 19 5 20 21 20 21 21 7 8 8 3 6 6 9 10 10 14 22 22 15 23 23 12 24 24 13 25 25 13 17 17 11 26 26 11 27 27 16 28 28 16 29 29 15 30 30 31 32 33 32 33 33 111.5308 108.6056 108.6128 110.8819 110.879 106.1445 113.0807 109.9778 109.9713 109.0271 109.0004 105.4971 120.8501 120.8371 118.2912 120.6909 120.6229 118.6862 122.8358 118.6133 118.5507 120.9841 119.2938 119.7192 120.9867 119.2917 119.7187 120.4977 120.3668 119.1352 120.6965 117.961 121.3422 118.1439 120.9204 120.927 121.1079 119.6313 119.2607 121.0021 119.7252 119.2727 120.1305 119.8901 119.9784 120.1284 119.8903 119.9802 119.4786 120.2598 120.2603 111.5413 111.6216 110.7805 108.2356 107.2144 107.2387 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 18 18 18 19 19 19 3 3 18 18 19 19 2 2 20 20 21 21 2 2 8 8 2 2 7 7 1 1 3 3 5 5 10 10 5 5 9 9 4 4 22 22 4 4 23 23 6 6 24 24 6 6 25 25 13 13 17 17 12 12 17 17 12 12 12 13 13 13 7 7 28 28 8 8 29 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 8 8 8 8 6 6 6 6 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 17 17 17 17 17 17 16 16 16 16 16 16 16 5 20 21 5 20 21 5 20 21 7 8 7 8 7 8 1 6 1 6 1 6 14 22 14 22 15 23 15 23 9 10 9 10 12 24 12 24 13 25 13 25 16 28 16 28 16 29 16 29 11 26 11 26 11 27 11 27 9 26 9 26 10 27 10 27 31 32 33 31 32 33 15 30 15 30 14 30 14 -179.8616 57.9985 -57.761 -57.3732 -179.513 64.7274 57.6487 -64.4912 179.7493 -89.249 89.031 149.5787 -32.1412 31.9303 -149.7896 0.1753 -179.8381 122.8456 -57.1678 -122.4672 57.5194 178.1773 -2.4376 -0.1456 179.2395 -178.1764 2.4414 0.1467 -179.2355 -179.9181 0.2272 0.0953 -179.7594 -179.9072 -0.1322 -0.0524 179.7226 179.8993 0.107 0.0383 -179.754 -0.0155 179.617 -179.3979 0.2345 0.0132 -179.6172 179.3928 -0.2376 -0.1521 179.7808 -179.9299 0.003 0.1803 -179.7613 179.9656 0.024 0.3615 -179.5716 -178.5769 1.4899 -0.3754 179.5664 178.563 -1.4952 -151.3119 -30.0903 89.3407 29.7793 151.0009 -89.5681 0.1777 179.7756 -179.4544 0.1435 -0.1766 -179.7745 179.4535 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 208.17059999999992 AuxInfo=1/0/N:17,16,14,15,7,8,12,13,2,9,10,3,11,4,6,5,1/E:(3,4)(5,6)(7,8)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,13.3,14.3,15.3,16.3,17.1/rA:33O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s5;s4;s4;s6;s6;;s9s11;s10s11;s7;s8;s14s15;s11;s2;s2;s3;s3;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.747102 0.000000 2.387581 1.533942 0.000000 4.238433 1.503637 2.499833 0.000000 1.215045 2.523140 1.514683 3.849268 0.000000 2.359176 3.904494 2.572131 5.070125 1.493208 0.000000 5.087264 2.521139 3.332382 1.403442 4.669990 5.800020 0.000000 5.089300 2.521138 3.331763 1.403444 4.670483 5.799261 2.424925 0.000000 3.638356 4.489770 2.968666 5.338895 2.548823 1.402539 5.952305 5.952377 0.000000 2.775198 5.003157 3.847307 6.302530 2.480861 1.406552 7.046631 7.044411 2.421521 0.000000 5.008467 6.665430 5.221485 7.685313 4.306954 2.815041 8.304362 8.301484 2.429346 2.424152 0.000000 4.786745 5.883220 4.363253 6.709776 3.818728 2.427677 7.274392 7.273276 1.394617 2.792931 1.405852 0.000000 4.168617 6.285255 5.005084 7.501303 3.775350 2.433338 8.196230 8.193229 2.799769 1.393596 1.404712 2.426596 0.000000 6.448191 3.805171 4.553400 2.427090 5.972404 7.025394 1.397314 2.796328 7.012004 8.324710 9.409247 8.280110 9.420198 0.000000 6.449793 3.805170 4.552946 2.427092 5.972786 7.024766 2.796329 1.397312 7.012061 8.322832 9.406709 8.279127 9.417589 2.419444 0.000000 7.034648 4.309504 5.057555 2.805875 6.530296 7.566722 2.424071 2.424070 7.488523 8.897321 9.917058 8.741701 9.977679 1.398527 1.398528 0.000000 6.470850 8.143749 6.680538 9.119162 5.799309 4.307520 9.698355 9.698500 3.795562 3.792430 1.492531 2.513596 2.513861 10.754696 10.754822 11.248255 0.000000 2.664095 1.111156 2.176888 2.168076 2.751252 4.169688 3.389778 2.691048 4.920386 5.105406 6.939350 6.281178 6.428032 4.553479 4.061394 4.824164 8.421334 0.000000 2.661043 1.111174 2.176877 2.168134 2.750046 4.169708 2.690823 3.390060 4.919448 5.106989 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|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 1.13244 0.85923 0.97250 0.84580 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0 208.17059999999992 AuxInfo=1/0/N:17,16,14,15,7,8,12,13,2,9,10,3,11,4,6,5,1/E:(3,4)(5,6)(7,8)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,13.3,14.3,15.3,16.3,17.1/rA:33O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s5;s4;s4;s6;s6;;s9s11;s10s11;s7;s8;s14s15;s11;s2;s2;s3;s3;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.806737 0.000000 2.437511 1.547692 0.000000 4.317571 1.521375 2.537367 0.000000 1.267810 2.570160 1.533006 3.912984 0.000000 2.408935 3.962148 2.610796 5.146723 1.501913 0.000000 5.188598 2.558016 3.383474 1.419280 4.749599 5.889165 0.000000 5.183687 2.557867 3.381341 1.419298 4.746206 5.886738 2.436843 0.000000 3.706391 4.548592 3.012087 5.414437 2.567023 1.421031 6.034507 6.034539 0.000000 2.832923 5.083698 3.904041 6.399882 2.514381 1.421699 7.158212 7.153275 2.443703 0.000000 5.105533 6.766748 5.302985 7.800255 4.365549 2.864338 8.425297 8.423648 2.463897 2.461381 0.000000 4.866399 5.957299 4.421650 6.798988 3.852330 2.457535 7.368419 7.367938 1.409607 2.816103 1.419789 0.000000 4.239067 6.372151 5.068324 7.603134 3.816107 2.457693 8.309495 8.304717 2.819042 1.406315 1.421659 2.437433 0.000000 6.564878 3.860695 4.615546 2.465179 6.061430 7.120182 1.413321 2.819798 7.094065 8.442018 9.527231 8.370731 9.535220 0.000000 6.560976 3.860598 4.613970 2.465206 6.058751 7.118152 2.819851 1.413299 7.094072 8.437803 9.525747 8.370284 9.531024 2.443310 0.000000 7.158680 4.374952 5.126344 2.853950 6.624942 7.665942 2.450465 2.450423 7.572591 9.018851 10.036362 8.832865 10.095231 1.414373 1.414378 0.000000 6.591234 8.268619 6.786075 9.256551 5.882407 4.381314 9.837809 9.843997 3.855204 3.852735 1.517178 2.555651 2.557345 10.888530 10.894112 11.384048 0.000000 2.707781 1.104952 2.169680 2.175752 2.783715 4.211504 3.421333 2.721122 4.961584 5.175615 7.028621 6.339069 6.505336 4.607238 4.112691 4.887740 8.536423 0.000000 2.713854 1.104950 2.169771 2.175714 2.785978 4.211633 2.720405 3.421891 4.958794 5.178604 7.027477 6.336669 6.507574 4.112247 4.607686 4.887772 8.528612 1.766582 0.000000 3.160442 2.190562 1.109153 2.775074 2.165410 2.859797 3.161226 3.779194 2.919093 4.200378 5.267982 4.260870 5.219201 4.329130 4.800168 5.031620 6.686510 3.092097 2.537368 0.000000 3.158130 2.190484 1.109161 2.773109 2.165070 2.861868 3.778888 3.156465 2.924709 4.199418 5.271138 4.265290 5.218803 4.798865 4.324446 5.028472 6.697918 2.538772 3.092119 1.765749 0.000000 5.000061 2.759032 3.460945 2.177954 4.628755 5.733272 1.097591 3.432530 5.952590 6.920638 8.232588 7.254128 8.063615 2.177211 3.917393 3.442695 9.631907 3.741127 2.515523 3.046469 4.114996 0.000000 4.990939 2.758741 3.457217 2.177945 4.622527 5.728824 3.432512 1.097591 5.952658 6.911526 8.229590 7.253274 8.054838 3.917338 2.177185 3.442659 9.643175 2.516834 3.741990 4.113481 3.040392 4.340653 0.000000 4.064759 4.171105 2.646978 4.763657 2.807007 2.189079 5.309654 5.310664 1.095128 3.443358 3.446899 2.165517 3.914037 6.245645 6.246487 6.668658 4.720318 4.711566 4.707860 2.371349 2.378153 5.329364 5.331176 0.000000 2.469643 5.111481 4.202346 6.548247 2.677611 2.163564 7.348499 7.340811 3.426964 1.095262 3.460414 3.911161 2.186246 8.696131 8.689600 9.299528 4.741794 5.060477 5.067157 4.641388 4.637206 7.073489 7.059228 4.338252 0.000000 5.835564 6.595728 5.049274 7.247557 4.736287 3.447794 7.729043 7.728899 2.172172 3.912775 2.177301 1.096682 3.432706 8.593598 8.593446 8.997787 2.757225 7.046429 7.043597 4.756807 4.761123 7.663508 7.663277 2.485014 5.007797 0.000000 4.887282 7.253853 6.035581 8.553269 4.684137 3.448242 9.274698 9.267614 3.915732 2.170242 2.179127 3.432499 1.096700 10.535208 10.528933 11.113951 2.759439 7.311734 7.316275 6.229784 6.227075 8.989885 8.976853 5.010725 2.519859 4.340645 0.000000 7.324295 4.734690 5.423846 3.454495 6.821270 7.823708 2.177856 3.915909 7.748301 9.129268 10.137566 8.973259 10.184738 1.096143 3.438187 2.179753 11.458287 5.554674 4.814198 4.975939 5.692460 2.503706 5.013431 6.893667 9.397589 9.147230 11.180902 0.000000 7.318053 4.734530 5.421445 3.454518 6.817017 7.820406 3.915962 2.177838 7.748302 9.122315 10.135072 8.972509 10.177734 3.438199 1.096142 2.179777 11.467710 4.814854 5.555313 5.692941 4.970352 5.013485 2.503679 6.895018 9.386816 9.146971 11.170366 4.346416 0.000000 8.252204 5.470797 6.183678 3.949806 7.694405 8.689741 3.444617 3.444584 8.512724 10.059655 10.973319 9.726109 11.100023 2.182539 2.182549 1.095861 12.281644 5.964082 5.964121 6.035353 6.032071 4.348560 4.348538 7.562640 10.371481 9.810948 12.133383 2.514318 2.514361 0.000000 6.922866 8.846190 7.418373 9.927595 6.369987 4.901493 10.597306 10.487831 4.612763 4.108247 2.179544 3.430113 2.721609 11.698905 11.599543 12.169021 1.103931 9.001235 9.091249 7.442478 7.334112 10.400355 10.200778 5.554316 4.828093 3.752876 2.513672 12.313217 12.144829 13.095153 0.000000 7.220433 8.632485 7.109465 9.490883 6.387163 4.902757 10.075005 9.961329 4.112799 4.610692 2.180622 2.723040 3.431800 11.026931 10.922865 11.426715 1.104031 8.914367 9.003724 6.981875 6.867299 9.955238 9.749364 4.802194 5.571572 2.515395 3.753926 11.602691 11.426234 12.268045 1.788943 0.000000 7.039907 8.703988 7.232359 9.676663 6.345914 4.873015 10.121892 10.375896 4.344152 4.342861 2.172808 3.081393 3.084558 11.167968 11.399267 11.771148 1.107629 9.071948 8.858817 6.993095 7.262451 9.811824 10.273574 5.166101 5.189845 3.188476 3.193380 11.647647 12.039640 12.656704 1.780238 1.780596 0.000000 1.2355502 0.1626997 0.1520018 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= 196 196 196 196 196 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 9045 NPrTT= 46158 LenC2= 7730 LenP2D= 25128. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 7.89D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 196 196 196 196 196 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -693.276439620578 -693.387507040587 -0.111067420009 -693.503983656623 -0.116476616036 -692.831236233237 0.672747423387 -693.515918742872 -0.684682509635 -693.588491183122 -0.072572440251 -693.589258522609 -0.000767339486 -693.589355102921 -0.000096580312 -693.589358205791 -0.000003102869 -693.589437191279 -0.000078985488 -693.589437372028 -0.000000180750 -693.589437447082 -0.000000075054 -693.589437610331 -0.000000163249 -693.589437614195 -0.000000003864 -693.589437614332 -0.000000000137 -693.589437614452 -0.000000000120 -693.589437614442 0.000000000010 -693.589437614 17 6.907476421916e+02 -3.697807941345e+03 1.270888900413e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 402653184 MDV= 192312977 LenX= 192312977 LenY= 192271732 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.98199768e-01 -1.25089730e+00 -4.19814236e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002936892 0.075540361 0.000810015 0.000322904 0.012013978 0.000112189 -0.005876558 -0.003880387 -0.000013279 0.006273915 0.009559408 0.000137284 0.005410142 -0.066657392 -0.000603183 -0.003583613 0.006542972 0.000154606 0.001044375 -0.000042510 -0.003451690 0.001044393 -0.000147648 0.003440102 -0.008563337 -0.007687296 -0.000657523 0.002955240 0.012062139 -0.000331529 0.005692315 -0.004787088 0.001609510 -0.000159845 -0.003301881 0.000005365 0.000552194 0.004300748 0.000077655 -0.004188221 -0.003455982 -0.009736629 -0.004187712 -0.003726403 0.009647815 -0.008359407 -0.005614530 -0.000071334 0.011614592 -0.005752399 0.000179879 0.000986447 -0.003916033 -0.001180810 0.000983416 -0.003976194 0.001093168 0.000658068 0.000165936 0.000953392 0.000664942 0.000208053 -0.000985339 0.002719218 0.002637225 -0.004751960 0.002714838 0.002505128 0.004817011 -0.002988296 -0.001357791 0.000065357 -0.001933915 -0.000290032 0.000085354 0.001180667 -0.005369710 0.000263213 0.004963498 0.002010257 0.000392065 -0.002446030 -0.001391865 -0.004371767 -0.002444692 -0.001512097 0.004332547 -0.004857180 -0.003055314 -0.000042852 0.002000520 0.003235671 0.000978815 -0.001378704 -0.003770002 0.000953673 0.002122717 -0.001089323 -0.003911121 0.075540361 0.010924175 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -693.597307586811 -693.597840922726 -0.000533335914 -693.597751710960 0.000089211765 -693.597852488934 -0.000100777974 -693.597855961946 -0.000003473012 -693.597919070101 -0.000063108154 -693.597919378706 -0.000000308605 -693.597919300842 0.000000077864 -693.597919445026 -0.000000144184 -693.597919449612 -0.000000004587 -693.597919450232 -0.000000000620 -693.597919450287 -0.000000000055 -693.597919450299 -0.000000000012 -693.597919450 13 6.899102973102e+02 -3.670288883783e+03 1.257630001550e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 402653184 MDV= 192312977 LenX= 192312977 LenY= 192271732 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= 20503 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.750959 -9.986756 -9.931510 -9.920705 -9.920410 -9.915075 -9.913438 -9.913108 -9.911658 -9.907954 -9.903838 -9.903807 -9.902542 -9.902478 -9.901020 -9.900999 -9.896588 -0.945525 -0.790326 -0.774833 -0.725385 -0.712543 -0.685443 -0.670209 -0.667936 -0.638106 -0.591546 -0.557393 -0.545460 -0.542304 -0.518783 -0.493678 -0.459000 -0.446187 -0.426754 -0.423609 -0.413026 -0.401866 -0.391781 -0.389119 -0.383076 -0.381791 -0.369933 -0.369324 -0.353835 -0.345523 -0.341944 -0.333519 -0.319662 -0.313202 -0.308466 -0.302483 -0.302418 -0.291746 -0.289206 -0.237370 -0.227638 -0.222740 -0.218259 -0.198572 -0.092906 -0.047844 -0.035090 -0.033178 -0.006657 0.080181 0.084772 0.093525 0.095112 0.098694 0.102974 0.110123 0.127019 0.132045 0.138814 0.144453 0.146374 0.148676 0.152292 0.158498 0.161138 0.163277 0.170549 0.179768 0.189411 0.190097 0.194868 0.204714 0.223906 0.232442 0.232726 0.238808 0.243780 0.249171 0.264816 0.271420 0.274592 0.277911 0.284083 0.293872 0.301522 0.314063 0.318301 0.323392 0.328660 0.333763 0.337198 0.343340 0.351140 0.354640 0.372669 0.373217 0.375258 0.379675 0.388542 0.392699 0.396125 0.397285 0.406802 0.411396 0.413056 0.423566 0.428348 0.432437 0.443829 0.446350 0.452376 0.477729 0.483146 0.485164 0.494105 0.506454 0.507605 0.529250 0.538617 0.560027 0.589006 0.604084 0.616898 0.622324 0.635759 0.637912 0.644925 0.665249 0.667836 0.713804 0.738778 0.743028 0.749532 0.778459 0.810553 0.819147 0.835877 0.886902 0.906521 0.913900 0.922300 0.925962 0.934752 0.946432 0.969341 0.989352 1.005533 1.021320 1.036745 1.038595 1.056629 1.076574 1.081173 1.091999 1.108043 1.152050 1.157191 1.178258 1.183430 1.227379 1.232410 1.269678 1.314497 1.319827 1.370172 1.424941 1.464583 1.515750 1.673360 22.289142 22.360451 22.499600 22.537270 22.556202 22.564169 22.572955 22.613734 22.637295 22.657540 22.677490 22.683512 22.691372 22.709081 22.778019 22.780898 41.546841 29.117120 15.955921 15.956602 15.953330 15.954506 15.954552 15.954256 15.954708 15.955607 15.955346 15.956256 15.955660 15.956349 15.955949 15.954319 15.955689 15.956551 2.614879 1.501697 1.473940 1.524949 1.496637 1.602679 1.602630 1.591969 1.507860 1.530447 1.489825 1.528781 1.428995 1.411521 1.345050 1.067195 1.266519 1.326476 1.027762 1.366216 1.368036 1.257081 1.305473 0.961276 1.189115 1.730386 1.187903 1.291306 1.234068 1.209311 1.449606 1.502613 1.174169 1.124000 1.432858 1.465428 1.502277 1.304936 1.136396 1.352330 1.131240 1.343570 2.193019 1.752895 1.366601 1.366570 1.437180 1.709080 1.118966 1.055685 1.377449 1.463161 1.510672 1.179859 1.205602 1.028042 1.084689 1.146068 1.277616 1.303720 1.134441 1.267709 1.272571 1.047933 1.254251 1.192315 1.169154 1.652915 1.183534 1.042042 1.442535 1.324541 1.113890 1.414330 1.373288 1.677944 1.193920 1.138488 1.395373 1.309181 1.220069 1.451278 1.339116 1.177509 1.539012 1.507882 1.744962 1.442521 1.312174 1.320757 2.026662 1.617629 1.876555 1.784884 1.785011 1.720893 1.937766 1.496916 1.884484 1.829882 1.813538 1.831921 2.002136 2.169161 1.596365 1.872123 2.064326 2.193369 1.717175 2.194408 1.886503 2.118829 2.020572 1.840759 1.833277 1.703029 2.305671 2.492618 2.130839 2.267224 2.201273 2.944176 3.239873 2.448274 2.810433 1.996007 1.794618 2.216354 2.079669 2.820912 2.300943 2.321966 2.073598 2.554429 2.373144 2.543519 3.115834 2.960972 2.939134 2.972002 2.900355 2.905390 2.977041 2.967445 2.947732 3.050872 2.956003 3.071433 2.981328 2.860646 2.663132 2.725282 2.474310 2.709677 3.039591 2.576162 2.552663 2.712167 2.646835 2.718822 2.579667 2.699701 2.673254 2.770494 2.821967 2.905525 2.944565 5.152418 57.411706 57.407380 57.415751 57.411763 57.406391 57.407928 57.408884 57.407350 57.387491 57.396929 57.396021 57.376893 57.389024 57.397775 57.381055 57.381972 105.844504 6.899102973102D+02 PT1382.600S 2018-02-24T09:35:51.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.187820 -0.579319 -0.540810 0.507866 0.125743 0.283236 -0.428198 -0.428049 -0.339822 -0.353389 0.466696 -0.419270 -0.404828 -0.233927 -0.233952 -0.249444 -0.821216 0.230866 0.230894 0.249797 0.250122 0.241196 0.241194 0.249682 0.274519 0.239785 0.241905 0.227190 0.227207 0.230976 0.230349 0.229735 0.241083 0.00000 -9.91507 -9.91344 -9.91311 -9.91166 -9.90795 -9.90384 -9.90381 -9.90254 -9.90248 -9.90102 -9.90100 -9.89659 -0.94552 -0.79033 -0.77483 -0.72539 -0.71254 -0.68544 -0.67021 -0.66794 -0.63811 -0.59155 -0.55739 -0.54546 -0.54230 -0.51878 -0.49368 -0.45900 -0.44619 -0.42675 -0.42361 -0.41303 -0.40187 -0.39178 -0.38912 -0.38308 -0.38179 -0.36993 -0.36932 -0.35384 -0.34552 -0.34194 -0.33352 -0.31966 -0.31320 -0.30847 -0.30248 -0.30242 -0.29175 -0.28921 -0.23737 -0.22764 -0.22274 -0.21826 -0.19857 -0.09291 -0.04784 -0.03509 -0.03318 -0.00666 0.08018 0.08477 0.09352 0.09511 0.09869 0.10297 0.11012 0.12702 0.13205 0.13881 0.14445 0.14637 0.14868 0.15229 0.15850 0.16114 0.16328 0.17055 0.17977 0.18941 0.19010 0.19487 0.20471 0.22391 0.23244 0.23273 0.23881 0.24378 0.24917 0.26482 0.27142 0.27459 0.27791 0.28408 0.29387 0.30152 0.31406 0.31830 0.32339 0.32866 0.33376 0.33720 0.34334 0.35114 0.35464 0.37267 0.37322 0.37526 0.37967 0.38854 0.39270 0.39612 0.39728 0.40680 0.41140 0.41306 0.42357 0.42835 0.43244 0.44383 0.44635 0.45238 0.47773 0.48315 0.48516 0.49410 0.50645 0.50761 0.52925 0.53862 0.56003 0.58901 0.60408 0.61690 0.62232 0.63576 0.63791 0.64493 0.66525 0.66784 0.71380 0.73878 0.74303 0.74953 0.77846 0.81055 0.81915 0.83588 0.88690 0.90652 0.91390 0.92230 0.92596 0.93475 0.94643 0.96934 0.98935 1.00553 1.02132 1.03674 1.03860 1.05663 1.07657 1.08117 1.09200 1.10804 1.15205 1.15719 1.17826 1.18343 1.22738 1.23241 1.26968 1.31450 1.31983 1.37017 1.42494 1.46458 1.51575 1.67336 22.28914 22.36045 22.49960 22.53727 22.55620 22.56417 22.57295 22.61373 22.63729 22.65754 22.67749 22.68351 22.69137 22.70908 22.77802 22.78090 41.54684 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 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1.17439 0.81404 0.75067 0.56099 0.93589 0.91446 0.76294 0.17185 0.05009 0.25001 1.17442 0.81415 0.75545 0.52069 0.86470 0.80589 0.93119 0.09572 0.17387 0.09352 1.17442 0.81415 0.75545 0.52072 0.86474 0.80612 0.93093 0.09593 0.17594 0.09124 1.17442 0.81418 0.75430 0.53441 0.87847 0.81637 0.90837 0.17708 0.21430 -0.02753 1.17419 0.81432 0.72356 0.73169 0.88422 0.92310 0.92624 0.16669 0.22897 0.23186 0.51082 0.25767 0.51088 0.25799 0.50783 0.24419 0.50777 0.24385 0.51626 0.25024 0.51625 0.25020 0.51794 0.23615 0.50989 0.21421 0.51580 0.25090 0.51553 0.24945 0.51637 0.26024 0.51636 0.26022 0.51605 0.25712 0.50947 0.26136 0.50964 0.26209 0.50562 0.25370 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 O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.225153 -0.567256 -0.526287 0.492330 0.121376 0.288352 -0.416586 -0.416308 -0.338842 -0.346792 0.441086 -0.400114 -0.385330 -0.229589 -0.229632 -0.244363 -0.804852 0.231513 0.231126 0.247979 0.248379 0.233508 0.233552 0.245910 0.275900 0.233298 0.235015 0.223396 0.223416 0.226826 0.229176 0.228279 0.240685 0.00000 7.37130843e-01 -1.35240434e+00 -4.47853494e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8736 -3.4375 -0.1138 3.9166 -82.8995 -105.2815 -97.3224 -0.7672 -0.4114 0.0331 12.2683 -10.1137 -2.1546 -0.7672 -0.4114 0.0331 91.6137 -19.6714 -1.9493 13.5989 -40.9999 -2.6580 -32.2822 3.7272 -0.2330 1.5044 -7533.8636 -972.8758 -355.6464 228.9989 -8.9755 -6.3802 -8.2384 -8.0223 -3.5489 -1454.4409 -1405.3761 -221.5367 6.6511 0.6160 27.2072 0 -693.5979195 7.495E-9 2.627E-5 9.1212119,-7.5193001,-1.6019118,-0.5704056,-0.3058415,0.0246205 C01 [X(C16H16O1)] 0.7371308 -1.3524043 -0.0447853 @ -0.000019203 0.000024659 -0.000003143 -0.000030522 -0.000045994 0.000007538 0.000114379 0.000069282 -0.000030828 -0.000010024 -0.000015656 -0.000007800 0.000023364 -0.000088873 0.000038198 -0.000080822 0.000074097 -0.000017207 0.000028068 0.000029831 -0.000019176 0.000027947 0.000023522 0.000025088 0.000016590 -0.000007318 0.000002900 0.000020750 -0.000013008 -0.000000507 -0.000003510 -0.000023240 0.000000346 0.000010810 -0.000047661 0.000023395 0.000021884 0.000026702 -0.000020981 -0.000016548 -0.000012631 -0.000002836 -0.000013007 -0.000011568 0.000003850 -0.000009799 -0.000012628 -0.000002461 -0.000057770 0.000022331 -0.000002739 0.000007718 0.000029431 -0.000009701 0.000003507 0.000027995 0.000006038 -0.000035011 -0.000020313 0.000008242 -0.000030149 -0.000016687 0.000006230 0.000001669 -0.000003826 0.000002618 0.000001816 -0.000004942 -0.000002515 -0.000011268 0.000004222 -0.000002055 -0.000002266 0.000006986 0.000001515 0.000002603 0.000008153 -0.000002780 -0.000000940 -0.000001029 -0.000002334 -0.000005717 -0.000003875 -0.000007075 -0.000006043 -0.000005706 0.000006364 -0.000007050 -0.000001410 -0.000000393 0.000020007 -0.000011260 0.000022010 0.000012776 -0.000014081 -0.000009448 0.000025761 0.000014496 -0.000010353 208.17059999999992 AuxInfo=1/0/N:17,16,14,15,7,8,12,13,2,9,10,3,11,4,6,5,1/E:(3,4)(5,6)(7,8)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,13.3,14.3,15.3,16.3,17.1/rA:33O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s5;s4;s4;s6;s6;;s9s11;s10s11;s7;s8;s14s15;s11;s2;s2;s3;s3;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000256366 EM64L-G09RevD.01 24-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C16H16O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 208.17059999999992 0 1 AuxInfo=1/0/N:17,16,14,15,7,8,12,13,2,9,10,3,11,4,6,5,1/E:(3,4)(5,6)(7,8)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,13.3,14.3,15.3,16.3,17.1/rA:33O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s5;s4;s4;s6;s6;;s9s11;s10s11;s7;s8;s14s15;s11;s2;s2;s3;s3;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32491.inp" -scrdir="/scratch/" chk=000256366-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 000256366 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000132 0.000030 0.152486 0.030102 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.053952e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1029.1506826101 202 472 202 60 60 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 33 33 33 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 0 208.17059999999992 AuxInfo=1/0/N:17,16,14,15,7,8,12,13,2,9,10,3,11,4,6,5,1/E:(3,4)(5,6)(7,8)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,13.3,14.3,15.3,16.3,17.1/rA:33O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s5;s4;s4;s6;s6;;s9s11;s10s11;s7;s8;s14s15;s11;s2;s2;s3;s3;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.806737 0.000000 2.437512 1.547691 0.000000 4.317571 1.521375 2.537366 0.000000 1.267811 2.570160 1.533007 3.912983 0.000000 2.408935 3.962148 2.610796 5.146722 1.501913 0.000000 5.188599 2.558017 3.383474 1.419280 4.749600 5.889165 0.000000 5.183688 2.557866 3.381341 1.419298 4.746206 5.886738 2.436843 0.000000 3.706391 4.548591 3.012087 5.414437 2.567023 1.421030 6.034508 6.034538 0.000000 2.832923 5.083698 3.904041 6.399881 2.514381 1.421699 7.158212 7.153275 2.443703 0.000000 5.105533 6.766747 5.302985 7.800255 4.365549 2.864338 8.425297 8.423647 2.463897 2.461381 0.000000 4.866400 5.957300 4.421651 6.798988 3.852330 2.457535 7.368420 7.367938 1.409608 2.816102 1.419788 0.000000 4.239067 6.372151 5.068324 7.603133 3.816106 2.457693 8.309495 8.304717 2.819041 1.406315 1.421659 2.437432 0.000000 6.564878 3.860695 4.615546 2.465179 6.061430 7.120181 1.413321 2.819797 7.094065 8.442018 9.527231 8.370731 9.535219 0.000000 6.560977 3.860598 4.613970 2.465207 6.058751 7.118152 2.819851 1.413299 7.094072 8.437802 9.525746 8.370284 9.531023 2.443310 0.000000 7.158680 4.374951 5.126343 2.853950 6.624941 7.665941 2.450464 2.450423 7.572590 9.018850 10.036361 8.832866 10.095231 1.414373 1.414377 0.000000 6.591233 8.268619 6.786075 9.256551 5.882407 4.381314 9.837809 9.843996 3.855204 3.852735 1.517178 2.555651 2.557344 10.888530 10.894111 11.384048 0.000000 2.707781 1.104952 2.169680 2.175752 2.783716 4.211504 3.421333 2.721121 4.961584 5.175615 7.028621 6.339070 6.505336 4.607238 4.112691 4.887739 8.536424 0.000000 2.713855 1.104950 2.169771 2.175713 2.785978 4.211633 2.720404 3.421890 4.958794 5.178604 7.027477 6.336669 6.507574 4.112247 4.607685 4.887771 8.528612 1.766582 0.000000 3.160443 2.190562 1.109154 2.775074 2.165411 2.859797 3.161227 3.779194 2.919093 4.200378 5.267982 4.260870 5.219201 4.329129 4.800167 5.031620 6.686510 3.092097 2.537368 0.000000 3.158130 2.190484 1.109160 2.773109 2.165070 2.861868 3.778889 3.156465 2.924709 4.199418 5.271138 4.265290 5.218802 4.798865 4.324445 5.028472 6.697918 2.538772 3.092119 1.765749 0.000000 5.000062 2.759033 3.460945 2.177954 4.628755 5.733272 1.097592 3.432530 5.952590 6.920638 8.232588 7.254128 8.063614 2.177211 3.917393 3.442695 9.631907 3.741128 2.515523 3.046469 4.114996 0.000000 4.990939 2.758740 3.457216 2.177946 4.622527 5.728823 3.432512 1.097591 5.952657 6.911526 8.229589 7.253274 8.054837 3.917338 2.177185 3.442659 9.643174 2.516833 3.741989 4.113481 3.040392 4.340653 0.000000 4.064759 4.171105 2.646978 4.763657 2.807006 2.189078 5.309655 5.310663 1.095128 3.443358 3.446899 2.165518 3.914037 6.245645 6.246487 6.668658 4.720318 4.711566 4.707859 2.371348 2.378153 5.329365 5.331176 0.000000 2.469642 5.111481 4.202347 6.548247 2.677611 2.163565 7.348500 7.340811 3.426964 1.095262 3.460415 3.911161 2.186246 8.696131 8.689600 9.299528 4.741794 5.060478 5.067157 4.641388 4.637206 7.073489 7.059228 4.338252 0.000000 5.835564 6.595728 5.049274 7.247557 4.736287 3.447794 7.729043 7.728899 2.172172 3.912775 2.177301 1.096682 3.432706 8.593598 8.593445 8.997787 2.757226 7.046429 7.043596 4.756807 4.761123 7.663508 7.663276 2.485014 5.007797 0.000000 4.887283 7.253853 6.035581 8.553269 4.684138 3.448242 9.274699 9.267614 3.915732 2.170243 2.179127 3.432499 1.096701 10.535208 10.528934 11.113951 2.759438 7.311735 7.316276 6.229784 6.227075 8.989886 8.976853 5.010726 2.519860 4.340646 0.000000 7.324296 4.734690 5.423846 3.454495 6.821270 7.823708 2.177856 3.915909 7.748301 9.129268 10.137567 8.973259 10.184738 1.096143 3.438187 2.179753 11.458287 5.554674 4.814198 4.975939 5.692460 2.503707 5.013431 6.893668 9.397589 9.147230 11.180903 0.000000 7.318053 4.734531 5.421445 3.454519 6.817018 7.820406 3.915963 2.177839 7.748302 9.122316 10.135072 8.972509 10.177734 3.438199 1.096144 2.179777 11.467710 4.814855 5.555313 5.692942 4.970352 5.013486 2.503679 6.895018 9.386817 9.146970 11.170367 4.346416 0.000000 8.252205 5.470798 6.183678 3.949807 7.694406 8.689741 3.444617 3.444585 8.512724 10.059656 10.973319 9.726109 11.100023 2.182540 2.182550 1.095862 12.281644 5.964082 5.964121 6.035353 6.032072 4.348561 4.348539 7.562640 10.371482 9.810948 12.133383 2.514318 2.514362 0.000000 6.922866 8.846190 7.418373 9.927595 6.369987 4.901494 10.597306 10.487831 4.612763 4.108247 2.179545 3.430113 2.721609 11.698906 11.599543 12.169021 1.103931 9.001236 9.091250 7.442478 7.334112 10.400356 10.200778 5.554316 4.828094 3.752877 2.513672 12.313218 12.144829 13.095154 0.000000 7.220433 8.632485 7.109466 9.490884 6.387163 4.902757 10.075006 9.961330 4.112800 4.610692 2.180623 2.723040 3.431800 11.026931 10.922865 11.426715 1.104031 8.914368 9.003724 6.981876 6.867300 9.955239 9.749364 4.802194 5.571572 2.515396 3.753926 11.602692 11.426235 12.268045 1.788943 0.000000 7.039906 8.703987 7.232359 9.676662 6.345913 4.873015 10.121892 10.375895 4.344152 4.342860 2.172808 3.081392 3.084557 11.167967 11.399266 11.771147 1.107629 9.071948 8.858816 6.993095 7.262451 9.811823 10.273573 5.166101 5.189845 3.188476 3.193380 11.647647 12.039639 12.656704 1.780238 1.780596 0.000000 C16H16O 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 0 208.17059999999992 AuxInfo=1/0/N:17,16,14,15,7,8,12,13,2,9,10,3,11,4,6,5,1/E:(3,4)(5,6)(7,8)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,13.3,14.3,15.3,16.3,17.1/rA:33O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s5;s4;s4;s6;s6;;s9s11;s10s11;s7;s8;s14s15;s11;s2;s2;s3;s3;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2355503 0.1626997 0.1520018 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= 9045 NPrTT= 46158 LenC2= 7730 LenP2D= 25128. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 7.89D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 196 196 196 196 196 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -693.298702031371 -693.400740949511 -0.102038918140 -693.479370718834 -0.078629769323 -692.940819479245 0.538551239589 -693.551807232955 -0.610987753710 -693.597514508781 -0.045707275826 -693.597721725403 -0.000207216623 -693.597845411508 -0.000123686104 -693.597858625327 -0.000013213819 -693.597919322445 -0.000060697119 -693.597918498095 0.000000824350 -693.597919759095 -0.000001260999 -693.597919742146 0.000000016948 -693.597919805297 -0.000000063151 -693.597919805990 -0.000000000693 -693.597919806090 -0.000000000100 -693.597919806112 -0.000000000021 -693.597919806 17 6.899102994915e+02 -3.670288931405e+03 1.257630029497e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523156. IVT= 143788 IEndB= 143788 NGot= 402653184 MDV= 192312641 LenX= 192312641 LenY= 192271396 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= 20503 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214389181. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 8.52D-15 1.00D-09 XBig12= 4.21D+02 1.27D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 8.52D-15 1.00D-09 XBig12= 1.18D+02 2.06D+00. 99 vectors produced by pass 2 Test12= 8.52D-15 1.00D-09 XBig12= 3.61D-01 7.39D-02. 99 vectors produced by pass 3 Test12= 8.52D-15 1.00D-09 XBig12= 7.96D-05 1.17D-03. 68 vectors produced by pass 4 Test12= 8.52D-15 1.00D-09 XBig12= 1.83D-08 1.55D-05. 8 vectors produced by pass 5 Test12= 8.52D-15 1.00D-09 XBig12= 1.75D-12 1.61D-07. 2 vectors produced by pass 6 Test12= 8.52D-15 1.00D-09 XBig12= 6.62D-16 2.76D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 474 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 174.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 244.117 -7.964 156.475 -0.696 -0.358 122.413 382.455 -21.137 336.809 -1.366 -0.782 235.876 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1732.800S 2018-02-24T09:43:13.000+01:00 -18.75096 -9.98676 -9.93151 -9.92070 -9.92041 -9.91507 -9.91344 -9.91311 -9.91166 -9.90795 -9.90384 -9.90381 -9.90254 -9.90248 -9.90102 -9.90100 -9.89659 -0.94552 -0.79033 -0.77483 -0.72539 -0.71254 -0.68544 -0.67021 -0.66794 -0.63811 -0.59155 -0.55739 -0.54546 -0.54230 -0.51878 -0.49368 -0.45900 -0.44619 -0.42675 -0.42361 -0.41303 -0.40187 -0.39178 -0.38912 -0.38308 -0.38179 -0.36993 -0.36932 -0.35384 -0.34552 -0.34194 -0.33352 -0.31966 -0.31320 -0.30847 -0.30248 -0.30242 -0.29175 -0.28921 -0.23737 -0.22764 -0.22274 -0.21826 -0.19857 -0.09291 -0.04784 -0.03509 -0.03318 -0.00666 0.08018 0.08477 0.09352 0.09511 0.09869 0.10297 0.11012 0.12702 0.13204 0.13881 0.14445 0.14637 0.14868 0.15229 0.15850 0.16114 0.16328 0.17055 0.17977 0.18941 0.19010 0.19487 0.20471 0.22390 0.23244 0.23273 0.23881 0.24378 0.24917 0.26482 0.27142 0.27459 0.27791 0.28408 0.29387 0.30152 0.31406 0.31830 0.32339 0.32866 0.33376 0.33720 0.34334 0.35114 0.35464 0.37267 0.37322 0.37526 0.37968 0.38855 0.39270 0.39613 0.39729 0.40680 0.41140 0.41306 0.42357 0.42835 0.43244 0.44383 0.44635 0.45237 0.47773 0.48315 0.48516 0.49410 0.50645 0.50761 0.52925 0.53862 0.56003 0.58901 0.60409 0.61690 0.62232 0.63576 0.63791 0.64493 0.66526 0.66784 0.71381 0.73878 0.74303 0.74954 0.77845 0.81055 0.81915 0.83588 0.88690 0.90652 0.91390 0.92230 0.92596 0.93475 0.94643 0.96934 0.98935 1.00553 1.02132 1.03675 1.03860 1.05663 1.07657 1.08117 1.09200 1.10804 1.15205 1.15719 1.17826 1.18343 1.22738 1.23241 1.26968 1.31450 1.31983 1.37017 1.42494 1.46459 1.51575 1.67336 22.28914 22.36045 22.49960 22.53727 22.55620 22.56417 22.57296 22.61373 22.63730 22.65754 22.67749 22.68351 22.69137 22.70908 22.77802 22.78090 41.54684 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 O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.225150 -0.567245 -0.526312 0.492322 0.121375 0.288382 -0.416573 -0.416316 -0.338875 -0.346786 0.441101 -0.400126 -0.385334 -0.229588 -0.229632 -0.244369 -0.804854 0.231510 0.231128 0.247986 0.248385 0.233505 0.233558 0.245913 0.275900 0.233298 0.235017 0.223397 0.223414 0.226828 0.229177 0.228280 0.240686 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 O C C C C C C C C C C C C C C C C -0.225150 -0.104608 -0.029941 0.492322 0.121375 0.288382 -0.183068 -0.182758 -0.092962 -0.070886 0.441101 -0.166828 -0.150317 -0.006191 -0.006218 -0.017541 -0.106711 0.00000 -7.52228137e-01 -1.34466574e+00 2.12407687e-02 2.44116853e+02 -7.96427278e+00 1.56475133e+02 -6.96015108e-01 -3.57962715e-01 1.22412636e+02 -12.6470 -7.3721 -4.0011 -0.0003 0.0002 0.0003 2.9603 10.9652 26.2201 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -11.7907 8.3571 26.1407 41.5335 47.3384 88.7352 117.0261 128.9090 199.6596 241.1843 262.6882 329.0272 331.3995 343.5166 402.0775 404.0716 449.2682 460.9723 518.3984 547.7428 570.1810 596.5946 617.5475 633.8804 705.0038 722.3740 735.4012 760.6737 780.5142 798.6232 834.3201 843.1738 853.0795 861.8349 917.8358 964.8957 969.8301 974.6409 989.6387 990.4162 991.4328 993.5052 1003.4665 1012.8305 1026.0897 1046.9865 1067.2639 1080.4507 1123.6017 1138.4790 1171.2685 1185.7592 1190.3869 1212.8641 1217.8112 1226.3066 1273.3075 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