Gaussian 09 GINC-KIMIK2034 CBGUSER 000180201 EM64L-G09RevD.01 6-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 200.1518999999999 0 1 AuxInfo=1/0/N:7,8,13,14,11,12,5,6,15,4,10,9,16,3,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,16.1/rA:36O1NNCCCCCC3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s5;s4;s4;s2;;s9;s9;s10s11;s10s12;s10;s1s3s15;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s2;s11;s12;s13;s14;s15;s15;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27186.inp" -scrdir="/scratch/" chk=000180201.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 000180201 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 14 15 15 15 16 6 9 28 16 35 36 5 7 8 17 6 18 19 20 21 22 23 24 25 26 27 11 12 13 14 15 13 29 14 30 31 32 16 33 34 1.2197 1.491 1.4104 1.0194 1.396 1.0055 1.0085 1.5447 1.5326 1.533 1.122 1.5341 1.1074 1.1095 1.1151 1.1132 1.0953 1.0958 1.0956 1.095 1.096 1.0953 1.4134 1.4172 1.4037 1.4036 1.4986 1.3919 1.086 1.3909 1.0864 1.0913 1.0901 1.5179 1.1155 1.1118 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 6 6 9 16 16 35 5 5 5 7 7 8 4 4 4 6 6 18 2 2 2 5 5 20 4 4 4 22 22 23 4 4 4 25 25 26 2 2 11 13 13 14 9 9 13 9 9 14 10 10 11 10 10 12 10 10 10 16 16 33 1 1 3 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 9 28 28 35 36 36 7 8 17 8 17 17 6 18 19 18 19 19 5 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 11 12 12 14 15 15 13 29 29 14 30 30 11 31 31 12 32 32 16 33 34 33 34 34 3 15 15 119.5494 113.9735 115.4615 122.1838 119.2691 116.2428 111.8325 111.7955 106.5676 110.8823 107.7379 107.7595 113.2755 108.8471 108.9583 110.1787 109.4332 105.8745 109.8508 107.8906 111.5088 109.9932 110.3972 107.127 112.0783 111.1275 111.5191 107.0593 107.3666 107.4369 111.5919 111.055 112.0297 107.4018 107.5152 106.9956 122.1371 118.448 119.2708 119.1977 120.0979 120.7039 119.8673 120.6449 119.4779 119.994 120.2314 119.7641 120.916 119.641 119.443 120.7483 119.9145 119.3372 113.5509 110.2392 111.5866 108.0455 108.6213 104.3335 119.7706 123.303 116.8462 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 28 28 28 6 6 28 28 35 35 36 36 7 7 7 8 8 8 17 17 17 5 5 5 8 8 8 17 17 17 5 5 5 7 7 7 17 17 17 4 4 4 18 18 18 19 19 19 2 2 12 12 2 2 11 11 14 14 15 15 13 13 15 15 13 13 13 14 14 14 9 9 29 29 9 9 30 30 10 10 33 33 34 34 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 6 6 6 6 6 6 9 9 9 9 16 16 16 16 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 13 13 13 13 14 14 14 14 16 16 16 16 16 16 5 20 21 5 20 21 11 12 11 12 1 15 1 15 6 18 19 6 18 19 6 18 19 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 2 20 21 2 20 21 2 20 21 13 29 13 29 14 30 14 30 11 31 11 31 12 32 12 32 16 33 34 16 33 34 10 31 10 31 10 32 10 32 1 3 1 3 1 3 172.5021 -67.5957 49.7807 30.042 149.9442 -92.6795 22.6621 -161.7349 164.5908 -19.8062 -169.5654 13.5824 -7.4572 175.6906 -62.0338 175.036 60.0205 62.9788 -59.9514 -174.9669 -179.5245 57.5452 -57.4702 67.8082 -172.4478 -52.601 -57.7089 62.0351 -178.1181 -175.4058 -55.6618 64.185 53.8129 173.6151 -66.8044 179.3508 -60.847 58.7335 -62.9655 56.8367 176.4172 178.133 59.519 -58.4913 -59.6758 -178.2898 63.6999 56.3441 -62.2699 179.7198 174.8332 -4.0126 -0.7348 -179.5806 -174.8952 3.9221 0.8368 179.6541 -0.3248 179.7428 179.9346 0.0021 0.427 -179.4796 -179.834 0.2595 -72.6334 48.7568 164.2016 107.6299 -130.9799 -15.5351 0.486 -179.5814 179.3454 -0.722 -0.6888 179.2182 -179.5117 0.3953 138.4522 -44.8173 15.8433 -167.4262 -96.7716 79.959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 195 216 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 36 36 36 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= 9316 NPrTT= 46756 LenC2= 8035 LenP2D= 25896. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 6.27D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00053 0.00068 0.00193 0.00282 0.00319 0.00337 0.00392 0.00601 0.01448 0.01545 0.01672 0.01780 0.01809 0.01933 0.02015 0.02049 0.02106 0.02123 0.02134 0.02157 0.03390 0.03544 0.03788 0.04258 0.04610 0.04796 0.04828 0.05052 0.05413 0.05437 0.05444 0.05526 0.05548 0.06316 0.08695 0.09091 0.10744 0.12371 0.12599 0.13897 0.15872 0.15992 0.15996 0.15999 0.16002 0.16003 0.16012 0.16015 0.16027 0.16055 0.16083 0.16108 0.16318 0.17553 0.17998 0.21891 0.21995 0.22118 0.22607 0.22984 0.23358 0.24133 0.24820 0.25098 0.26091 0.27188 0.28860 0.29224 0.29351 0.30711 0.31486 0.31959 0.31996 0.32231 0.32367 0.32415 0.32877 0.32905 0.33365 0.34086 0.34137 0.34186 0.34213 0.34272 0.34453 0.34674 0.34789 0.35096 0.35276 0.35709 0.40559 0.41381 0.44005 0.44156 0.44639 0.45420 0.45712 0.46453 0.46700 0.46933 0.51133 0.92612 RFO step: Lambda=-1.35938178D-08. 1 2 3 0.00105815 0.00000215 0.00000000 0.00000079 0.00000048 0.00000048 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 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 2.39395 2.77129 2.63202 1.92681 2.61076 1.92717 1.92612 2.93921 2.92657 2.92640 2.09841 2.91592 2.09774 2.09779 2.09904 2.09815 2.09007 2.08922 2.09037 2.09052 2.08920 2.09009 2.69815 2.70123 2.68040 2.68855 2.86830 2.66540 2.06781 2.65651 2.07455 2.07414 2.07379 2.92704 2.09023 2.08980 2.16790 2.05328 2.06123 2.10982 2.07184 2.10151 1.96181 1.96259 1.84791 1.93886 1.87290 1.87285 2.00971 1.89649 1.89669 1.89344 1.89444 1.86818 1.92045 1.92015 1.91824 1.91875 1.91785 1.86778 1.94706 1.93083 1.94301 1.87368 1.88295 1.88349 1.94393 1.93044 1.94704 1.88310 1.88309 1.87337 2.12707 2.09781 2.05830 2.04619 2.12129 2.11558 2.10068 2.09819 2.08428 2.10809 2.08400 2.09107 2.12962 2.07940 2.07414 2.12348 2.08189 2.07780 2.04028 1.93979 1.94211 1.84111 1.84089 1.84626 2.13950 2.11833 2.02534 -3.12777 -1.01118 1.04118 -0.02949 2.08710 -2.14373 -0.01820 3.11986 -3.11629 0.02176 3.13828 -0.00755 -0.00012 3.13724 -1.10689 3.04896 1.02190 1.09671 -1.03062 -3.05768 3.13668 1.00934 -1.01771 1.18790 -3.01079 -0.91660 -1.02844 1.05605 -3.13294 -3.07064 -0.98615 1.10804 0.91001 3.00406 -1.19529 3.12593 -1.06320 1.02063 -1.11502 0.97903 3.06286 -3.12817 1.03758 -1.01370 -0.99919 -3.11662 1.11527 1.02500 -1.09243 3.13947 3.13567 0.00353 -0.00246 -3.13460 -3.13606 -0.00275 0.00214 3.13545 -0.00085 3.13435 3.12436 -0.02362 0.00051 -3.13487 -3.12476 0.02305 -1.59059 0.52381 2.57657 1.53397 -2.63481 -0.58205 0.00188 -3.13334 3.13410 -0.00112 -0.00120 3.13420 -3.13448 0.00092 -3.10810 0.03767 1.00960 -2.12782 -0.93975 2.20602 -0.00003 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00005 -0.00002 -0.00001 0.00003 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-0.00019 -0.00016 -0.00012 -0.00016 -0.00016 -0.00012 -0.00016 0.00016 0.00016 0.00017 0.00012 0.00012 0.00014 0.00011 0.00011 0.00012 -0.00069 -0.00061 -0.00058 -0.00063 -0.00056 -0.00052 -0.00071 -0.00064 -0.00060 -0.00015 -0.00012 -0.00004 -0.00001 0.00003 0.00005 -0.00008 -0.00006 -0.00009 -0.00001 -0.00005 0.00003 -0.00003 -0.00008 -0.00007 -0.00012 0.00036 0.00033 0.00046 0.00040 0.00037 0.00050 0.00013 0.00004 0.00010 0.00001 0.00011 0.00016 0.00010 0.00015 0.00169 0.00176 0.00179 0.00186 0.00156 0.00163 -0.00003 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00003 -0.00002 0.00001 -0.00001 0.00001 -0.00003 0.00004 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00002 0.00004 0.00001 -0.00001 0.00001 0.00000 0.00005 0.00001 -0.00006 0.00006 -0.00007 0.00000 0.00003 -0.00005 0.00003 -0.00006 0.00004 0.00000 -0.00004 -0.00007 0.00010 0.00002 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-0.00272 -0.00299 -0.00046 -0.00065 0.00001 -0.00017 -0.00121 -0.00116 -0.00113 -0.00111 -0.00106 -0.00102 -0.00111 -0.00106 -0.00102 -0.00011 -0.00008 -0.00011 -0.00017 -0.00015 -0.00018 -0.00017 -0.00014 -0.00017 0.00000 0.00001 0.00002 0.00008 0.00009 0.00011 0.00001 0.00002 0.00004 -0.00115 -0.00098 -0.00093 -0.00118 -0.00101 -0.00097 -0.00127 -0.00110 -0.00106 -0.00025 -0.00023 0.00003 0.00004 0.00019 0.00010 -0.00008 -0.00017 -0.00003 -0.00014 -0.00011 -0.00022 -0.00002 -0.00005 0.00006 0.00003 0.00017 0.00014 0.00024 0.00008 0.00006 0.00016 0.00003 0.00013 0.00001 0.00012 0.00008 0.00010 0.00017 0.00020 0.00167 0.00185 0.00179 0.00197 0.00158 0.00176 2.39393 2.77125 2.63201 1.92680 2.61079 1.92716 1.92612 2.93917 2.92657 2.92640 2.09841 2.91596 2.09776 2.09780 2.09897 2.09824 2.09006 2.08921 2.09039 2.09052 2.08920 2.09009 2.69813 2.70125 2.68038 2.68854 2.86838 2.66542 2.06781 2.65649 2.07454 2.07414 2.07379 2.92707 2.09025 2.08975 2.16800 2.05331 2.06125 2.10980 2.07186 2.10152 1.96184 1.96258 1.84790 1.93892 1.87281 1.87286 2.00974 1.89647 1.89677 1.89339 1.89444 1.86813 1.92042 1.92001 1.91844 1.91877 1.91781 1.86775 1.94711 1.93084 1.94299 1.87366 1.88293 1.88347 1.94393 1.93044 1.94702 1.88311 1.88308 1.87339 2.12708 2.09778 2.05832 2.04624 2.12136 2.11547 2.10067 2.09817 2.08431 2.10808 2.08401 2.09107 2.12960 2.07943 2.07414 2.12346 2.08190 2.07781 2.04011 1.93971 1.94210 1.84124 1.84094 1.84639 2.13946 2.11844 2.02528 -3.12830 -1.01178 1.04059 -0.02567 2.09085 -2.13997 -0.01654 3.12124 -3.11901 0.01877 3.13782 -0.00819 -0.00011 3.13706 -1.10810 3.04780 1.02078 1.09560 -1.03168 -3.05871 3.13557 1.00829 -1.01874 1.18779 -3.01087 -0.91671 -1.02862 1.05590 -3.13312 -3.07081 -0.98629 1.10787 0.91001 3.00407 -1.19526 3.12601 -1.06311 1.02074 -1.11501 0.97905 3.06290 -3.12932 1.03661 -1.01464 -1.00038 -3.11764 1.11430 1.02373 -1.09353 3.13841 3.13543 0.00330 -0.00243 -3.13456 -3.13586 -0.00265 0.00206 3.13528 -0.00088 3.13421 3.12424 -0.02385 0.00049 -3.13492 -3.12470 0.02308 -1.59042 0.52396 2.57682 1.53406 -2.63476 -0.58189 0.00191 -3.13321 3.13411 -0.00101 -0.00112 3.13430 -3.13431 0.00112 -3.10643 0.03952 1.01139 -2.12584 -0.93817 2.20778 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000005 0.004539 0.001058 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.729815e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 14 15 15 15 16 6 9 28 16 35 36 5 7 8 17 6 18 19 20 21 22 23 24 25 26 27 11 12 13 14 15 13 29 14 30 31 32 16 33 34 1.2668 1.4665 1.3928 1.0196 1.3816 1.0198 1.0193 1.5554 1.5487 1.5486 1.1104 1.543 1.1101 1.1101 1.1108 1.1103 1.106 1.1056 1.1062 1.1063 1.1056 1.106 1.4278 1.4294 1.4184 1.4227 1.5178 1.4105 1.0942 1.4058 1.0978 1.0976 1.0974 1.5489 1.1061 1.1059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 6 6 9 16 16 35 5 5 5 7 7 8 4 4 4 6 6 18 2 2 2 5 5 20 4 4 4 22 22 23 4 4 4 25 25 26 2 2 11 13 13 14 9 9 13 9 9 14 10 10 11 10 10 12 10 10 10 16 16 33 1 1 3 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 9 28 28 35 36 36 7 8 17 8 17 17 6 18 19 18 19 19 5 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 11 12 12 14 15 15 13 29 29 14 30 30 11 31 31 12 32 32 16 33 34 33 34 34 3 15 15 124.2112 117.6444 118.0998 120.8841 118.708 120.4077 112.4033 112.4478 105.8775 111.0886 107.3091 107.3063 115.1477 108.6607 108.6726 108.4858 108.5432 107.039 110.0335 110.0163 109.9068 109.9363 109.8845 107.0158 111.5583 110.6284 111.326 107.3537 107.885 107.916 111.3793 110.606 111.5571 107.8935 107.8929 107.3363 121.872 120.1959 117.9318 117.2383 121.5409 121.214 120.3603 120.2173 119.4202 120.7844 119.4047 119.8092 122.0184 119.141 118.8397 121.6666 119.2834 119.049 116.8994 111.1419 111.2745 105.4879 105.4753 105.7829 122.5843 121.3715 116.0437 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 28 28 28 6 6 28 28 35 35 36 36 7 7 7 8 8 8 17 17 17 5 5 5 8 8 8 17 17 17 5 5 5 7 7 7 17 17 17 4 4 4 18 18 18 19 19 19 2 2 12 12 2 2 11 11 14 14 15 15 13 13 15 15 13 13 13 14 14 14 9 9 29 29 9 9 30 30 10 10 33 33 34 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 6 6 6 6 6 6 9 9 9 9 16 16 16 16 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 13 13 13 13 14 14 14 14 16 16 16 16 16 5 20 21 5 20 21 11 12 11 12 1 15 1 15 6 18 19 6 18 19 6 18 19 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 2 20 21 2 20 21 2 20 21 13 29 13 29 14 30 14 30 11 31 11 31 12 32 12 32 16 33 34 16 33 34 10 31 10 31 10 32 10 32 1 3 1 3 1 -179.2081 -57.9361 59.6553 -1.6899 119.5821 -122.8265 -1.0425 178.7547 -178.5503 1.247 179.8102 -0.4324 -0.0068 179.7506 -63.4202 174.6927 58.5507 62.8367 -59.0505 -175.1924 179.7183 57.8312 -58.3108 68.0618 -172.5054 -52.5171 -58.9254 60.5074 -179.5043 -175.9349 -56.5022 63.4862 52.14 172.1201 -68.4848 179.1028 -60.9171 58.4779 -63.886 56.0941 175.4892 -179.231 59.4492 -58.0809 -57.2496 -178.5694 63.9005 58.7284 -62.5914 179.8784 179.6608 0.2022 -0.1409 -179.5995 -179.6828 -0.1573 0.1224 179.6479 -0.049 179.5851 179.0124 -1.3536 0.0292 -179.6149 -179.0354 1.3205 -91.1341 30.0123 147.6269 87.8901 -150.9635 -33.349 0.1078 -179.5273 179.5707 -0.0644 -0.0687 179.5762 -179.5922 0.0527 -178.081 2.1585 57.8456 -121.9149 -53.8439 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.1518999999999 AuxInfo=1/0/N:7,8,13,14,11,12,5,6,15,4,10,9,16,3,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,16.1/rA:36O1NNCCCCCC3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s5;s4;s4;s2;;s9;s9;s10s11;s10s12;s10;s1s3s15;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s2;s11;s12;s13;s14;s15;s15;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.546240 0.000000 2.264307 6.327018 0.000000 10.564443 3.871029 9.419635 0.000000 9.665493 2.475904 8.422681 1.544683 0.000000 8.174348 1.490993 7.052290 2.571470 1.534138 0.000000 10.696194 4.427708 9.853815 1.532599 2.548674 3.087515 0.000000 10.364811 4.459260 9.140331 1.533000 2.548448 3.096511 2.524656 0.000000 6.165088 1.410424 5.025240 5.066344 3.798560 2.507304 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|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|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13243 0.85927 0.97086 0.82696 1.04399 1.11200 1.25905 0.30767 0.31028 0.40742 1.15920 0.83107 0.82032 0.77967 0.94642 1.02388 1.11784 0.11398 0.25790 0.34215 1.15914 0.83127 0.82900 0.71366 1.10397 1.06323 0.97724 0.39832 0.33095 0.20234 1.17434 0.81420 0.72447 0.54567 0.88242 0.86202 0.86395 0.10826 0.03487 0.01548 1.17429 0.81417 0.72155 0.64748 0.86047 0.89236 0.91046 0.07473 0.17023 0.17970 1.17431 0.81426 0.72916 0.64669 0.83532 0.85107 0.94322 0.05740 0.12309 0.21470 1.17423 0.81432 0.72635 0.68733 0.92313 0.92147 0.87692 0.23243 0.23162 0.13681 1.17423 0.81432 0.72638 0.68629 0.92286 0.89054 0.90798 0.23086 0.16767 0.20417 1.17441 0.81407 0.76858 0.31108 0.84499 0.89387 0.83557 -0.10155 -0.07638 0.10674 1.17430 0.81405 0.74902 0.37457 0.89624 0.88437 0.83976 -0.15946 -0.11199 0.07176 1.17428 0.81409 0.74695 0.51827 0.93777 0.88217 0.83414 0.08579 0.16223 0.19567 1.17429 0.81409 0.74507 0.53216 0.91920 0.88260 0.84646 0.10159 0.18668 0.23703 1.17436 0.81397 0.74974 0.55879 0.92491 0.88258 0.82075 0.05237 0.18990 0.22681 1.17437 0.81402 0.75126 0.53476 0.93197 0.87808 0.81902 0.15074 0.17201 0.20896 1.17419 0.81413 0.72243 0.70352 0.88698 0.90289 0.92400 0.11294 0.18163 0.22625 1.17457 0.81409 0.79659 0.23361 0.79025 0.85328 0.83909 0.11782 0.11488 0.06887 0.51329 0.28407 0.51533 0.28979 0.51237 0.26725 0.51429 0.26110 0.51455 0.26141 0.51614 0.26976 0.51468 0.26617 0.51515 0.26382 0.51575 0.26719 0.51460 0.26603 0.51606 0.26843 0.50489 0.22335 0.52092 0.23698 0.52054 0.25382 0.51814 0.23817 0.52006 0.23826 0.50300 0.25922 0.50629 0.25725 0.49851 0.17735 0.49581 0.18256 5.1869 -1.6699 3.3004 6.3707 -112.6402 -98.4850 -95.7974 11.8385 -9.3962 0.0592 -10.3327 3.8226 6.5101 11.8385 -9.3962 0.0592 173.6374 -21.2727 63.6514 8.1941 -75.3807 81.3576 -11.3016 -0.0845 38.4215 -31.8440 -8560.9587 -820.3605 -549.8351 431.9779 -563.0330 30.2171 8.9671 -279.7997 17.0747 -1508.8968 -1385.1339 -225.4863 155.3877 -150.7875 -16.0179 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.1518999999999 AuxInfo=1/0/N:7,8,13,14,11,12,5,6,15,4,10,9,16,3,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,16.1/rA:36O1NNCCCCCC3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s5;s4;s4;s2;;s9;s9;s10s11;s10s12;s10;s1s3s15;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s2;s11;s12;s13;s14;s15;s15;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.887565 0.000000 2.323492 6.162847 0.000000 11.374692 3.883849 9.537108 0.000000 10.229645 2.466169 8.400776 1.555362 0.000000 8.812352 1.466503 7.055516 2.615319 1.543041 0.000000 11.690185 4.499114 10.057130 1.548672 2.579456 3.171548 0.000000 11.360568 4.485859 9.405728 1.548584 2.580055 3.166634 2.553885 0.000000 6.526036 1.392805 4.920636 5.121940 3.806020 2.527324 5.569997 5.562203 0.000000 3.782920 4.276978 2.844852 7.864247 6.655784 5.254379 8.119486 8.122173 2.884305 0.000000 5.959550 2.465484 4.482089 5.515204 4.483290 2.971332 5.736678 5.730148 1.427798 2.474411 0.000000 5.920078 2.446602 4.464003 6.329947 4.891801 3.822937 6.840887 6.837813 1.429428 2.469863 2.448244 0.000000 4.652574 3.745849 3.488398 6.916991 5.887083 4.381393 7.071854 7.071488 2.462476 1.418404 1.410469 2.810649 0.000000 4.609453 3.732909 3.471827 7.574326 6.198846 4.991627 7.983555 7.985125 2.465025 1.422719 2.818236 1.405767 2.425539 0.000000 2.459066 5.794701 2.487357 9.342400 8.165483 6.742727 9.541746 9.541989 4.402047 1.517840 3.867825 3.861238 2.562833 2.562457 0.000000 1.266823 6.629389 1.381552 10.125309 8.967695 7.560338 10.475804 10.132966 5.275941 2.613489 4.744770 4.717891 3.492937 3.464430 1.548924 0.000000 12.295040 4.610048 10.418553 1.110432 2.144116 3.521373 2.157488 2.157375 5.936338 8.757068 6.483146 7.031825 7.892912 8.342646 10.256109 11.035947 0.000000 10.301486 2.680433 8.337815 2.180895 1.110078 2.167824 3.522612 2.804571 4.022264 6.868576 4.861881 4.937637 6.225681 6.282166 8.374687 9.035172 2.440093 0.000000 10.551407 2.693154 8.848967 2.181069 1.110102 2.168593 2.799966 3.523453 4.026020 6.861832 4.861961 4.938034 6.220597 6.277508 8.369792 9.299847 2.443556 1.785156 0.000000 8.896090 2.121214 7.344687 2.872039 2.187143 1.110762 2.838855 3.550466 2.838212 5.282200 2.941043 4.174955 4.284945 5.200974 6.713816 7.680170 3.852044 3.093004 2.522109 0.000000 8.608526 2.119480 6.730760 2.860561 2.186127 1.110294 3.540079 2.821167 2.847119 5.302645 2.948495 4.191097 4.300029 5.221898 6.730810 7.368158 3.841729 2.529092 3.092793 1.785594 0.000000 10.964820 4.301329 9.420546 2.209171 2.917571 2.935640 1.106019 2.814782 5.156324 7.480275 5.071245 6.502918 6.334717 7.518034 8.841131 9.781450 3.095301 3.924845 3.270325 2.332101 3.169432 0.000000 12.659311 5.573785 11.014470 2.197057 3.534729 4.208759 1.105565 2.813017 6.638947 9.146345 6.731578 7.929870 8.045192 9.060355 10.547159 11.455263 2.475886 4.351754 3.775171 3.886783 4.433517 1.781849 0.000000 11.869458 4.557832 10.342234 2.206363 2.792284 3.452826 1.106178 3.523899 5.636461 8.187283 5.938648 6.791043 7.247461 7.952518 9.611202 10.660614 2.532765 3.790719 2.557799 3.012446 4.102379 1.788399 1.788385 0.000000 11.299731 4.530354 9.223438 2.207018 2.791208 3.440288 3.524371 1.106257 5.617402 8.185293 5.921387 6.780101 7.240174 7.949138 9.604874 10.068808 2.536160 2.561753 3.792993 4.104038 2.990550 3.832297 3.833651 4.383841 0.000000 12.350330 5.563562 10.409377 2.196691 3.534579 4.206494 2.815965 1.105560 6.633815 9.151336 6.728810 7.928117 8.048092 9.063315 10.550223 11.136951 2.472790 3.776134 4.351855 4.449504 3.870407 3.174667 2.623108 3.833727 1.788188 0.000000 10.608248 4.292581 8.707972 2.209086 2.921764 2.934714 2.811218 1.106030 5.153140 7.488328 5.068219 6.505464 6.338708 7.525439 8.846270 9.408582 3.095003 3.282136 3.926200 3.181603 2.318415 2.619424 3.164286 3.831049 1.788561 1.781654 0.000000 8.391383 1.019622 6.661188 4.075566 2.528180 2.139585 4.836693 4.835674 2.077817 4.832740 3.370556 2.613789 4.538775 4.013048 6.328520 7.144665 4.583121 2.489982 2.491347 2.866568 2.880868 4.851990 5.901017 4.764404 4.758580 5.899764 4.856608 0.000000 6.720663 2.724292 5.236130 4.942999 4.177570 2.642387 5.037576 5.030205 2.192843 3.455026 1.094237 3.448126 2.168647 3.912283 4.731006 5.545444 5.988173 4.689967 4.689525 2.422475 2.423312 4.259562 5.957107 5.370785 5.352522 5.954446 4.254235 3.735043 0.000000 6.671190 2.680392 5.218529 6.438266 4.912224 4.146490 7.067652 7.066235 2.188457 3.458581 3.445836 1.097805 3.908403 2.171567 4.733372 5.516487 6.990045 4.812929 4.813415 4.628637 4.646216 6.894087 8.160513 6.928682 6.921253 8.159321 6.898710 2.407063 4.362508 0.000000 4.562850 4.626821 3.676528 7.418083 6.559453 5.018958 7.442313 7.445198 3.448921 2.175496 2.165089 3.908179 1.097586 3.424249 2.767348 3.557057 8.452711 6.969102 6.960987 4.786867 4.802562 6.589364 8.339179 7.690469 7.688467 8.345794 6.596330 5.496556 2.477416 5.005937 0.000000 4.484382 4.607553 3.648423 8.488441 7.053847 5.950864 8.940184 8.945462 3.451751 2.180774 3.915577 2.163008 3.424320 1.097402 2.767294 3.507228 9.192138 7.058513 7.051237 6.200717 6.225430 8.528068 10.029319 8.848817 8.852060 10.035305 8.539664 4.708121 5.009650 2.484362 4.337688 0.000000 2.710694 6.287673 3.175326 9.609516 8.547408 7.066127 9.652378 9.785098 4.915720 2.176782 4.117303 4.613986 2.726695 3.432786 1.106103 2.130173 10.577775 8.872023 8.764522 6.880988 7.025828 8.859636 10.613178 9.733637 9.951707 10.740651 9.012043 6.927435 4.803978 5.561705 2.522574 3.761034 0.000000 2.685703 6.281569 3.201857 9.962574 8.705428 7.353803 10.149002 10.289001 4.916173 2.178270 4.612581 4.120505 3.421817 2.739353 1.105873 2.129838 10.825020 8.905267 8.788052 7.318761 7.471571 9.500692 11.185431 10.114197 10.347610 11.318461 9.659057 6.686691 5.548075 4.821893 3.742783 2.548165 1.764037 0.000000 3.235389 5.197184 1.019813 8.549506 7.404075 6.084580 9.119496 8.430283 4.007632 2.403925 3.653583 3.653247 2.878092 2.883871 2.636184 2.096453 9.416118 7.321777 7.873820 6.435107 5.757566 8.524506 10.081675 9.416348 8.233616 9.448095 7.767855 5.701678 4.421317 4.428973 3.265316 3.274286 3.389922 3.428631 0.000000 2.559267 6.948109 1.019257 10.205535 9.103981 7.801505 10.801351 9.961668 5.776545 3.861281 5.357218 5.331967 4.431375 4.406542 3.425302 2.073734 11.070589 8.961274 9.612998 8.156911 7.387832 10.176786 11.730748 11.145297 9.703476 10.943736 9.261422 7.419513 6.042375 6.012094 4.538916 4.495473 4.034385 4.057721 1.769503 0.000000 1.5440039 0.1535352 0.1501256 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= 194 194 194 194 194 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 9316 NPrTT= 46756 LenC2= 7942 LenP2D= 25581. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 6.56D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 194 194 194 194 194 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -690.809263868948 -690.852766366243 -0.043502497295 -691.090003197209 -0.237236830966 -690.029947225457 1.060055971752 -691.080691496688 -1.050744271231 -691.200400241733 -0.119708745045 -691.202094489723 -0.001694247990 -691.202330741804 -0.000236252081 -691.202446802435 -0.000116060630 -691.202454671303 -0.000007868868 -691.202466935199 -0.000012263896 -691.202466557510 0.000000377689 -691.202467211346 -0.000000653836 -691.202467233090 -0.000000021744 -691.202467260859 -0.000000027769 -691.202467262085 -0.000000001226 -691.202467262100 -0.000000000015 -691.202467262107 -0.000000000007 -691.202467262 18 6.882274997418e+02 -3.677989409262e+03 1.263759280368e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216272. IVT= 141022 IEndB= 141022 NGot= 939524096 MDV= 737368025 LenX= 737368025 LenY= 737327584 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.04068593e+00 -6.56995599e-01 1.29847451e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.041203777 0.043148127 -0.035271491 0.002555765 0.019288455 0.000964814 0.005627143 -0.005548458 -0.005120369 0.007605661 -0.005924315 0.004720381 0.002545238 -0.003916202 -0.002307108 -0.005869445 -0.009138898 -0.006521040 0.002971055 -0.000228960 -0.002586694 0.002355080 0.002334964 0.002218138 0.014269661 -0.012957125 0.003552574 -0.007546658 -0.003131863 -0.002946828 0.007399552 0.002435701 0.000091247 0.003763256 0.000206107 0.000522275 -0.003006400 0.004319288 -0.002158676 -0.003185438 -0.002788093 0.003567426 -0.005445191 -0.009578377 -0.014592905 0.022207528 -0.024741441 0.035638292 -0.005500066 0.003065892 -0.002380678 -0.001985543 0.000863434 0.002595682 -0.001718433 0.000777236 -0.001203644 0.000559151 -0.001373742 0.005422347 -0.001437327 -0.001562177 -0.000017548 -0.005268523 0.003879814 -0.001817900 0.005292093 0.003840143 0.000048969 0.001058700 -0.005954963 -0.003712106 -0.001392467 -0.002174366 0.007120527 0.005320438 0.003693386 -0.000409762 -0.005050696 0.003277458 -0.002935019 0.000323738 -0.003721348 0.001868808 0.004026160 0.002912095 -0.001467775 0.003427818 -0.005506410 0.003707164 -0.001422536 0.002727789 -0.002215286 -0.003871392 -0.002792835 0.000954122 -0.001521114 0.003945173 0.007494074 0.002139671 0.002242716 0.003010854 0.009568953 -0.010424025 0.003073815 -0.007591657 0.008505820 0.001093319 0.043148127 0.009558198 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -691.214262963453 -691.214375527015 -0.000112563562 -691.214374929334 0.000000597681 -691.214507214653 -0.000132285319 -691.214507015311 0.000000199342 -691.214507544240 -0.000000528929 -691.214507644595 -0.000000100356 -691.214507646736 -0.000000002141 -691.214507647531 -0.000000000795 -691.214507647602 -0.000000000070 -691.214507647582 0.000000000019 -691.214507648 11 6.876067403252e+02 -3.651567499657e+03 1.250887217195e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216272. IVT= 141022 IEndB= 141022 NGot= 939524096 MDV= 737368025 LenX= 737368025 LenY= 737327584 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= 20100 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.717165 -14.013515 -14.009580 -9.992440 -9.948174 -9.936316 -9.915114 -9.908316 -9.904183 -9.903700 -9.903173 -9.901473 -9.901044 -9.898772 -9.889997 -9.889707 -0.929772 -0.858181 -0.815568 -0.769589 -0.741148 -0.700717 -0.674667 -0.664301 -0.621167 -0.621072 -0.588713 -0.551444 -0.535250 -0.518952 -0.505186 -0.482749 -0.475539 -0.449246 -0.429400 -0.428182 -0.410891 -0.395974 -0.389988 -0.386142 -0.374035 -0.372810 -0.368999 -0.362035 -0.343877 -0.341029 -0.338163 -0.329740 -0.315004 -0.311852 -0.309651 -0.294532 -0.292720 -0.290447 -0.284194 -0.258366 -0.225579 -0.215592 -0.191535 -0.164576 -0.037077 -0.020030 -0.006286 0.053780 0.071031 0.075478 0.079453 0.092119 0.095692 0.100559 0.110929 0.116851 0.118979 0.124495 0.130754 0.136992 0.144515 0.145479 0.154987 0.158195 0.164269 0.167875 0.170058 0.172836 0.176274 0.187730 0.188916 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22.788770 31.459786 31.548757 41.564473 29.117927 22.046111 22.045822 15.959448 15.957183 15.958836 15.960407 15.957536 15.955430 15.955072 15.955092 15.954983 15.955368 15.954884 15.957224 15.957275 2.485642 1.821440 2.126603 1.510963 1.373090 1.536507 1.570182 1.517887 1.537622 1.462509 1.362222 1.479255 1.595936 1.557355 1.316454 1.342487 1.276852 1.215705 1.419627 0.923222 1.156388 1.146349 1.236708 1.241386 1.093641 1.232118 1.314675 1.385509 1.141745 1.197389 1.664381 1.242690 1.307835 1.509838 1.417329 1.320958 1.245869 1.367824 1.216972 1.284935 1.204975 1.942104 2.204378 1.647219 1.357681 1.582588 2.103187 1.253712 1.194386 1.340064 1.033845 1.165104 1.299789 1.238132 0.964237 1.237349 1.145111 1.193706 1.135727 1.164107 1.299750 1.175723 1.283702 1.296055 1.595651 1.027798 1.146720 1.269862 1.384820 1.346983 1.418449 1.156158 0.960339 1.338896 1.869710 1.235177 1.506018 1.582954 1.458148 1.080050 1.408838 1.275025 1.189063 1.501908 1.450487 1.453766 1.572541 1.550924 1.581457 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22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.229933 -0.392430 -0.609112 -0.025675 -0.445442 -0.389214 -0.724607 -0.725298 0.428636 0.467373 -0.351370 -0.439176 -0.394172 -0.435179 -0.648963 0.196950 0.202639 0.194881 0.220373 0.224603 0.224034 0.214102 0.219150 0.221028 0.217059 0.219372 0.215505 0.271758 0.242099 0.225639 0.243693 0.241677 0.237775 0.236460 0.324139 0.321628 0.00000 -9.93632 -9.91511 -9.90832 -9.90418 -9.90370 -9.90317 -9.90147 -9.90104 -9.89877 -9.89000 -9.88971 -0.92977 -0.85818 -0.81557 -0.76959 -0.74115 -0.70072 -0.67467 -0.66430 -0.62117 -0.62107 -0.58871 -0.55144 -0.53525 -0.51895 -0.50519 -0.48275 -0.47554 -0.44925 -0.42940 -0.42818 -0.41089 -0.39597 -0.38999 -0.38614 -0.37404 -0.37281 -0.36900 -0.36204 -0.34388 -0.34103 -0.33816 -0.32974 -0.31500 -0.31185 -0.30965 -0.29453 -0.29272 -0.29045 -0.28419 -0.25837 -0.22558 -0.21559 -0.19153 -0.16458 -0.03708 -0.02003 -0.00629 0.05378 0.07103 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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 H 1S 2S 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 34 H 1S 2S 35 H 1S 2S 36 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 H 1S|2S|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|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13252 0.85921 0.97229 0.85512 1.03404 1.09522 1.24973 0.23185 0.39899 0.44488 1.15905 0.83125 0.80888 0.74074 0.95280 1.01679 1.15983 0.11433 0.22714 0.41452 1.15914 0.83128 0.82821 0.71916 1.00646 1.12819 1.00368 0.21772 0.46508 0.24786 1.17436 0.81419 0.72423 0.55627 0.87567 0.86060 0.86175 0.09940 0.03919 0.02673 1.17431 0.81418 0.72140 0.65409 0.85729 0.88932 0.90771 0.07585 0.17960 0.18734 1.17429 0.81428 0.72934 0.63675 0.82306 0.87646 0.93870 0.04982 0.12954 0.19549 1.17426 0.81434 0.72494 0.69553 0.91619 0.91731 0.86784 0.23034 0.23325 0.13508 1.17426 0.81434 0.72494 0.69554 0.91818 0.87621 0.90687 0.23163 0.15289 0.21482 1.17442 0.81412 0.76786 0.30655 0.84388 0.90798 0.81532 -0.07611 -0.09906 0.09807 1.17433 0.81405 0.74587 0.40977 0.88948 0.88294 0.82912 -0.13629 -0.13533 0.12383 1.17431 0.81414 0.74448 0.53317 0.92279 0.88347 0.83103 0.09016 0.14982 0.22764 1.17432 0.81414 0.74367 0.54011 0.90635 0.88696 0.83882 0.11094 0.16652 0.24863 1.17441 0.81400 0.74997 0.56244 0.91151 0.89229 0.80211 0.06131 0.18621 0.24110 1.17441 0.81405 0.75228 0.54161 0.91936 0.88790 0.79919 0.12296 0.14795 0.20459 1.17423 0.81414 0.72349 0.70046 0.87080 0.92692 0.90036 0.09541 0.23854 0.19492 1.17464 0.81416 0.79569 0.25056 0.86352 0.75256 0.83252 0.04831 0.16413 0.10486 0.51738 0.27888 0.51329 0.27762 0.51333 0.27723 0.51513 0.25784 0.51551 0.25880 0.51156 0.27716 0.51082 0.27334 0.51110 0.27410 0.51109 0.27440 0.51082 0.27301 0.51157 0.27774 0.49953 0.20581 0.51791 0.24146 0.51554 0.26953 0.51620 0.25143 0.51601 0.24977 0.50750 0.24622 0.50732 0.24721 0.48645 0.16631 0.48945 0.18659 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.273860 -0.425328 -0.606784 -0.032384 -0.461082 -0.367722 -0.709096 -0.709675 0.446970 0.402229 -0.371006 -0.430451 -0.395343 -0.364299 -0.639269 0.199042 0.203743 0.209087 0.209449 0.227022 0.225684 0.211285 0.215840 0.214809 0.214517 0.216177 0.210688 0.294663 0.240628 0.214936 0.232372 0.234218 0.246281 0.245466 0.347244 0.323951 0.00000 2.85690922e+00 -2.67914747e-01 9.04334184e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.2615 -0.6810 2.2986 7.6470 -128.4862 -92.4844 -95.8391 2.7934 -7.0676 -1.5280 -22.8829 13.1188 9.7641 2.7934 -7.0676 -1.5280 353.3770 -13.1187 53.1075 -4.5973 -36.1132 73.5016 -16.1926 7.7498 23.1369 -16.4807 -10475.9625 -655.2048 -518.6648 170.7037 -581.0268 -100.6816 -27.2754 -268.3719 -6.2555 -1480.9003 -1437.9535 -189.3660 78.3539 -104.8745 -69.2359 0 -691.2145076 8.311E-9 9.323E-6 -17.012902,9.7535253,7.2593767,2.0767946,-5.2546101,-1.1359966 C01 [X(C13H20N2O1)] 2.8569092 -0.2679147 0.9043342 @ 0.000026808 -0.000008460 0.000011098 0.000005867 -0.000014567 -0.000047445 0.000007348 0.000002666 0.000005488 -0.000012299 0.000001582 -0.000005839 0.000017935 0.000016193 0.000010091 -0.000026103 -0.000020436 0.000004479 0.000000966 0.000003863 0.000005115 -0.000000302 -0.000000627 0.000005708 0.000013710 0.000012847 0.000016591 0.000019002 0.000005719 -0.000001840 -0.000002746 0.000002510 -0.000001731 -0.000006310 -0.000011012 0.000003193 -0.000008279 0.000002154 0.000009228 -0.000003644 -0.000001170 -0.000004989 -0.000011067 -0.000009673 -0.000005621 -0.000023692 0.000013890 -0.000012209 0.000003118 -0.000003233 -0.000001020 -0.000002245 -0.000002117 -0.000004443 -0.000001558 -0.000010808 0.000000929 -0.000002958 0.000009450 0.000002453 0.000004613 0.000008253 0.000008719 0.000007918 -0.000007292 0.000000443 -0.000002952 -0.000001874 -0.000000686 0.000000464 -0.000001526 0.000000533 -0.000000518 -0.000000596 -0.000001507 -0.000001688 -0.000003743 0.000002630 0.000000853 -0.000003927 0.000002886 -0.000005458 0.000015684 0.000011515 0.000004358 -0.000001247 0.000001712 -0.000001161 0.000001388 -0.000007243 0.000003075 -0.000001718 -0.000002269 0.000000829 0.000002192 -0.000001298 0.000003034 0.000001010 -0.000003437 0.000000312 0.000005446 0.000000096 -0.000008087 -0.000000457 -0.000000619 0.000000857 -0.000000363 -0.000000712 200.1518999999999 AuxInfo=1/0/N:7,8,13,14,11,12,5,6,15,4,10,9,16,3,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,16.1/rA:36O1NNCCCCCC3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s5;s4;s4;s2;;s9;s9;s10s11;s10s12;s10;s1s3s15;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s2;s11;s12;s13;s14;s15;s15;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000180201 EM64L-G09RevD.01 6-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C13H20N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 200.1518999999999 0 1 AuxInfo=1/0/N:7,8,13,14,11,12,5,6,15,4,10,9,16,3,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,16.1/rA:36O1NNCCCCCC3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s5;s4;s4;s2;;s9;s9;s10s11;s10s12;s10;s1s3s15;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s2;s11;s12;s13;s14;s15;s15;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28090.inp" -scrdir="/scratch/" chk=000180201-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 000180201 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 0.000038 0.074815 0.028724 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.018068e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1021.8590450524 200 464 200 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 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.1518999999999 AuxInfo=1/0/N:7,8,13,14,11,12,5,6,15,4,10,9,16,3,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,16.1/rA:36O1NNCCCCCC3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s5;s4;s4;s2;;s9;s9;s10s11;s10s12;s10;s1s3s15;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s2;s11;s12;s13;s14;s15;s15;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.887565 0.000000 2.323492 6.162848 0.000000 11.374692 3.883849 9.537109 0.000000 10.229645 2.466169 8.400776 1.555362 0.000000 8.812352 1.466504 7.055516 2.615319 1.543040 0.000000 11.690184 4.499114 10.057130 1.548672 2.579456 3.171547 0.000000 11.360569 4.485859 9.405729 1.548584 2.580055 3.166634 2.553884 0.000000 6.526036 1.392805 4.920636 5.121940 3.806020 2.527325 5.569997 5.562203 0.000000 3.782920 4.276978 2.844852 7.864247 6.655784 5.254379 8.119485 8.122173 2.884304 0.000000 5.959550 2.465484 4.482089 5.515204 4.483289 2.971332 5.736678 5.730148 1.427797 2.474410 0.000000 5.920077 2.446602 4.464003 6.329947 4.891801 3.822938 6.840887 6.837814 1.429428 2.469862 2.448244 0.000000 4.652574 3.745849 3.488399 6.916990 5.887082 4.381393 7.071853 7.071488 2.462476 1.418405 1.410468 2.810649 0.000000 4.609453 3.732909 3.471827 7.574326 6.198846 4.991627 7.983554 7.985125 2.465024 1.422718 2.818236 1.405767 2.425539 0.000000 2.459065 5.794702 2.487357 9.342401 8.165483 6.742728 9.541746 9.541990 4.402047 1.517841 3.867826 3.861239 2.562834 2.562457 0.000000 1.266823 6.629389 1.381553 10.125309 8.967695 7.560338 10.475804 10.132967 5.275941 2.613489 4.744770 4.717891 3.492938 3.464431 1.548924 0.000000 12.295040 4.610048 10.418553 1.110432 2.144116 3.521372 2.157488 2.157374 5.936338 8.757068 6.483146 7.031825 7.892912 8.342646 10.256109 11.035947 0.000000 10.301486 2.680433 8.337815 2.180895 1.110078 2.167824 3.522611 2.804571 4.022264 6.868576 4.861881 4.937637 6.225681 6.282166 8.374688 9.035172 2.440093 0.000000 10.551408 2.693154 8.848968 2.181069 1.110102 2.168592 2.799966 3.523452 4.026020 6.861832 4.861961 4.938035 6.220597 6.277508 8.369793 9.299847 2.443556 1.785156 0.000000 8.896090 2.121215 7.344688 2.872039 2.187143 1.110762 2.838854 3.550465 2.838212 5.282200 2.941043 4.174955 4.284944 5.200974 6.713816 7.680170 3.852044 3.093004 2.522110 0.000000 8.608526 2.119481 6.730761 2.860560 2.186127 1.110294 3.540078 2.821167 2.847120 5.302645 2.948495 4.191098 4.300029 5.221898 6.730811 7.368158 3.841729 2.529092 3.092793 1.785593 0.000000 10.964820 4.301329 9.420547 2.209171 2.917570 2.935640 1.106019 2.814782 5.156324 7.480274 5.071245 6.502919 6.334716 7.518034 8.841131 9.781450 3.095301 3.924844 3.270324 2.332100 3.169431 0.000000 12.659312 5.573786 11.014471 2.197058 3.534729 4.208760 1.105566 2.813017 6.638947 9.146346 6.731578 7.929871 8.045192 9.060355 10.547160 11.455263 2.475887 4.351754 3.775171 3.886783 4.433517 1.781850 0.000000 11.869457 4.557832 10.342234 2.206363 2.792283 3.452825 1.106179 3.523899 5.636461 8.187283 5.938648 6.791043 7.247461 7.952517 9.611203 10.660613 2.532765 3.790719 2.557798 3.012445 4.102378 1.788400 1.788385 0.000000 11.299731 4.530354 9.223439 2.207017 2.791208 3.440288 3.524370 1.106256 5.617403 8.185293 5.921386 6.780102 7.240173 7.949138 9.604874 10.068808 2.536160 2.561753 3.792992 4.104037 2.990549 3.832296 3.833651 4.383840 0.000000 12.350330 5.563562 10.409377 2.196691 3.534579 4.206494 2.815965 1.105559 6.633815 9.151336 6.728810 7.928117 8.048091 9.063314 10.550223 11.136950 2.472790 3.776134 4.351855 4.449503 3.870406 3.174667 2.623108 3.833727 1.788188 0.000000 10.608248 4.292581 8.707972 2.209086 2.921764 2.934714 2.811217 1.106030 5.153140 7.488328 5.068219 6.505464 6.338708 7.525439 8.846271 9.408582 3.095002 3.282135 3.926199 3.181602 2.318415 2.619423 3.164286 3.831048 1.788560 1.781653 0.000000 8.391383 1.019621 6.661188 4.075566 2.528180 2.139585 4.836693 4.835674 2.077817 4.832739 3.370556 2.613789 4.538774 4.013047 6.328521 7.144665 4.583122 2.489982 2.491348 2.866568 2.880868 4.851990 5.901017 4.764404 4.758580 5.899764 4.856608 0.000000 6.720663 2.724293 5.236130 4.942999 4.177570 2.642387 5.037575 5.030205 2.192843 3.455026 1.094237 3.448126 2.168647 3.912283 4.731006 5.545444 5.988173 4.689966 4.689525 2.422475 2.423311 4.259562 5.957107 5.370785 5.352521 5.954445 4.254234 3.735044 0.000000 6.671190 2.680392 5.218529 6.438266 4.912224 4.146491 7.067653 7.066236 2.188458 3.458580 3.445836 1.097805 3.908403 2.171567 4.733372 5.516488 6.990046 4.812929 4.813416 4.628638 4.646217 6.894088 8.160514 6.928682 6.921254 8.159321 6.898710 2.407064 4.362509 0.000000 4.562850 4.626821 3.676529 7.418083 6.559453 5.018958 7.442313 7.445198 3.448921 2.175497 2.165090 3.908179 1.097586 3.424249 2.767348 3.557057 8.452711 6.969102 6.960987 4.786867 4.802562 6.589363 8.339180 7.690469 7.688467 8.345793 6.596330 5.496556 2.477416 5.005938 0.000000 4.484383 4.607553 3.648423 8.488440 7.053846 5.950863 8.940183 8.945462 3.451750 2.180774 3.915577 2.163008 3.424321 1.097403 2.767295 3.507229 9.192137 7.058513 7.051237 6.200718 6.225430 8.528067 10.029319 8.848816 8.852060 10.035305 8.539664 4.708121 5.009650 2.484361 4.337688 0.000000 2.710694 6.287673 3.175327 9.609515 8.547408 7.066127 9.652377 9.785098 4.915720 2.176783 4.117302 4.613986 2.726695 3.432786 1.106103 2.130173 10.577775 8.872022 8.764522 6.880988 7.025827 8.859635 10.613178 9.733636 9.951707 10.740650 9.012043 6.927435 4.803978 5.561705 2.522574 3.761034 0.000000 2.685703 6.281569 3.201857 9.962573 8.705428 7.353803 10.149001 10.289000 4.916172 2.178270 4.612580 4.120505 3.421817 2.739353 1.105872 2.129838 10.825020 8.905267 8.788052 7.318761 7.471571 9.500692 11.185431 10.114196 10.347610 11.318460 9.659056 6.686691 5.548075 4.821893 3.742783 2.548165 1.764037 0.000000 3.235389 5.197184 1.019813 8.549506 7.404075 6.084580 9.119496 8.430284 4.007631 2.403924 3.653583 3.653246 2.878092 2.883870 2.636183 2.096453 9.416118 7.321777 7.873820 6.435107 5.757566 8.524506 10.081675 9.416348 8.233616 9.448094 7.767855 5.701678 4.421317 4.428973 3.265316 3.274287 3.389921 3.428631 0.000000 2.559268 6.948108 1.019256 10.205535 9.103981 7.801505 10.801350 9.961668 5.776545 3.861281 5.357217 5.331967 4.431375 4.406541 3.425302 2.073734 11.070589 8.961274 9.612999 8.156911 7.387832 10.176786 11.730748 11.145296 9.703476 10.943735 9.261422 7.419513 6.042375 6.012094 4.538916 4.495473 4.034385 4.057721 1.769503 0.000000 C13H20N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.1518999999999 AuxInfo=1/0/N:7,8,13,14,11,12,5,6,15,4,10,9,16,3,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,16.1/rA:36O1NNCCCCCC3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s5;s4;s4;s2;;s9;s9;s10s11;s10s12;s10;s1s3s15;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s2;s11;s12;s13;s14;s15;s15;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5440040 0.1535352 0.1501256 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= 9316 NPrTT= 46756 LenC2= 7942 LenP2D= 25581. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 6.56D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 194 194 194 194 194 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -690.833338245409 -690.831358072357 0.001980173053 -691.066033987810 -0.234675915453 -690.163839556824 0.902194430986 -691.134032187247 -0.970192630423 -691.211997791364 -0.077965604118 -691.214109492646 -0.002111701281 -691.214428222239 -0.000318729593 -691.214471856435 -0.000043634196 -691.214474807749 -0.000002951314 -691.214488621075 -0.000013813326 -691.214488635200 -0.000000014125 -691.214488794178 -0.000000158979 -691.214488854350 -0.000000060171 -691.214488875994 -0.000000021644 -691.214488876502 -0.000000000508 -691.214488876567 -0.000000000065 -691.214488876571 -0.000000000004 -691.214488877 18 6.876068787984e+02 -3.651567489038e+03 1.250887076311e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216608. IVT= 141358 IEndB= 141358 NGot= 939524096 MDV= 737367689 LenX= 737367689 LenY= 737327248 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= 20100 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523532 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206085806. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 8.40D-15 1.00D-09 XBig12= 4.02D+02 1.43D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 8.40D-15 1.00D-09 XBig12= 1.32D+02 2.24D+00. 108 vectors produced by pass 2 Test12= 8.40D-15 1.00D-09 XBig12= 3.42D-01 7.89D-02. 108 vectors produced by pass 3 Test12= 8.40D-15 1.00D-09 XBig12= 1.84D-04 1.34D-03. 55 vectors produced by pass 4 Test12= 8.40D-15 1.00D-09 XBig12= 2.06D-08 2.00D-05. 4 vectors produced by pass 5 Test12= 8.40D-15 1.00D-09 XBig12= 2.80D-12 3.44D-07. 2 vectors produced by pass 6 Test12= 8.40D-15 1.00D-09 XBig12= 9.31D-16 3.05D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 493 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 240.107 2.058 132.702 -10.132 -10.196 120.000 384.894 5.786 244.423 -35.982 -40.038 206.440 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1939.500S Fri Oct 6 08:06:55 2017 -18.71717 -14.01353 -14.00958 -9.99244 -9.94818 -9.93632 -9.91511 -9.90831 -9.90418 -9.90370 -9.90317 -9.90148 -9.90104 -9.89877 -9.88999 -9.88971 -0.92977 -0.85819 -0.81557 -0.76959 -0.74114 -0.70072 -0.67467 -0.66430 -0.62117 -0.62107 -0.58871 -0.55144 -0.53525 -0.51895 -0.50519 -0.48275 -0.47554 -0.44925 -0.42940 -0.42818 -0.41089 -0.39597 -0.38999 -0.38614 -0.37404 -0.37281 -0.36900 -0.36204 -0.34388 -0.34103 -0.33816 -0.32974 -0.31500 -0.31185 -0.30965 -0.29453 -0.29272 -0.29045 -0.28419 -0.25837 -0.22558 -0.21559 -0.19154 -0.16458 -0.03708 -0.02003 -0.00629 0.05378 0.07104 0.07548 0.07945 0.09212 0.09569 0.10056 0.11095 0.11685 0.11898 0.12449 0.13075 0.13700 0.14451 0.14548 0.15498 0.15820 0.16427 0.16789 0.17006 0.17284 0.17627 0.18773 0.18892 0.19922 0.20829 0.21253 0.22567 0.23070 0.23803 0.24174 0.25383 0.26665 0.27690 0.28282 0.28739 0.29443 0.29638 0.30148 0.31498 0.31554 0.32293 0.33007 0.33628 0.34367 0.34781 0.35111 0.35560 0.36114 0.36961 0.38341 0.39145 0.39256 0.41220 0.41762 0.42266 0.42776 0.44071 0.44114 0.45004 0.46234 0.46577 0.47070 0.47221 0.48752 0.50602 0.50975 0.51780 0.52787 0.54303 0.55924 0.58617 0.58922 0.62580 0.63639 0.64445 0.67169 0.67669 0.70900 0.72018 0.76221 0.80944 0.81928 0.82674 0.83861 0.85558 0.86898 0.89546 0.90817 0.92858 0.93923 0.94155 0.96345 0.97582 0.98634 0.99351 1.01717 1.03147 1.03761 1.04654 1.04773 1.06088 1.09448 1.09962 1.11590 1.12133 1.13689 1.14573 1.18374 1.18674 1.19793 1.27387 1.27907 1.30390 1.32335 1.34409 1.37679 1.39796 1.48230 1.54204 1.67749 22.30726 22.44811 22.48960 22.55845 22.57342 22.57887 22.61977 22.63011 22.64227 22.66268 22.67783 22.71471 22.78877 31.45979 31.54874 41.56447 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.273840 -0.425247 -0.606772 -0.032514 -0.460835 -0.367759 -0.709168 -0.709520 0.446829 0.402250 -0.370984 -0.430410 -0.395369 -0.364253 -0.639210 0.198997 0.203773 0.209036 0.209416 0.227018 0.225664 0.211294 0.215857 0.214826 0.214459 0.216163 0.210638 0.294673 0.240603 0.214926 0.232364 0.234205 0.246262 0.245452 0.347230 0.323946 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 O N N C C C C C C C C C C C C C -0.273840 -0.130574 0.064404 0.171259 -0.042383 0.084923 -0.067191 -0.068260 0.446829 0.402250 -0.130381 -0.215484 -0.163006 -0.130048 -0.147496 0.198997 0.00000 2.90332237e+00 3.04053905e-01 -7.27264264e-01 2.40107036e+02 2.05775608e+00 1.32701875e+02 -1.01319796e+01 -1.01961008e+01 1.20000131e+02 -13.8937 -3.0910 -0.0007 -0.0006 -0.0005 4.0725 14.0747 24.7349 28.8831 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.9862 24.4354 28.8591 37.4980 63.7428 69.3446 106.9603 124.6050 182.7061 194.3171 215.0704 227.1690 248.7659 308.5480 310.2135 340.4186 352.6503 357.4627 384.1024 411.3402 442.4456 497.2302 501.1609 533.0543 559.7318 562.9666 592.0411 636.7905 660.4797 716.7558 775.8860 780.5866 798.8746 818.0045 826.0290 844.6413 847.2856 913.1337 918.0152 940.9349 953.2507 956.1361 967.5793 997.9222 999.0050 1003.2109 1058.7098 1095.6352 1117.4260 1148.4949 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