Gaussian 09 GINC-KIMIK2028 CBGUSER 000032948 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 198.15589999999992 0 1 AuxInfo=1/0/N:16,6,5,15,4,14,9,8,11,13,12,10,3,7,2,1/CRV:4.3,6.3,9.3,10.3,11.3,12.3,14.3,16.1/rA:39O1NCCCCC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s1s2;;s8;s7;s8;s10;s11s12;s9;s14;s15;s3;s4;s4;s5;s5;s5;s2;s6;s6;s6;s8;s8;s9;s9;s10;s11;s12;s14;s13;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1705.inp" -scrdir="/scratch/" chk=000032948.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000032948 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 8 8 9 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 16 7 3 7 23 4 5 17 6 18 19 20 21 22 24 25 26 10 9 11 27 28 14 29 30 12 31 13 32 13 33 35 15 34 16 36 37 38 39 1.2267 1.4442 1.3845 1.0163 1.5341 1.5251 1.0973 1.5234 1.0972 1.0966 1.0955 1.0958 1.095 1.0948 1.0944 1.0947 1.4893 1.5327 1.504 1.0969 1.0975 1.503 1.0967 1.0972 1.3404 1.0856 1.3415 1.0878 1.4463 1.0869 1.0871 1.3417 1.089 1.4928 1.0884 1.0941 1.0945 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 3 3 7 2 2 2 4 4 5 3 3 3 6 6 18 3 3 3 20 20 21 4 4 4 24 24 25 1 1 2 9 9 9 11 11 27 8 8 8 14 14 29 7 7 12 8 8 13 10 10 13 11 11 12 9 9 15 14 14 16 15 15 15 37 37 38 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 7 23 23 4 5 17 5 17 17 6 18 19 18 19 19 20 21 22 21 22 22 24 25 26 25 26 26 2 10 10 11 27 28 27 28 28 14 29 30 29 30 30 12 31 31 13 32 32 13 33 33 12 35 35 15 34 34 16 36 36 37 38 39 38 39 39 122.1424 117.9324 119.8358 111.3768 109.7054 108.182 110.8146 108.5801 108.0787 112.7004 110.0999 109.4821 108.5237 108.8718 106.991 111.0492 111.2469 110.9289 107.4382 107.8624 108.1617 110.0143 111.6685 110.9515 107.6458 107.9935 108.4346 125.4543 122.6656 111.88 113.1769 108.6519 109.5398 108.0277 110.7625 106.4248 113.2044 108.7221 109.6533 108.1557 110.2817 106.5849 120.1569 118.4535 121.3895 123.5931 116.446 119.9569 122.6631 120.5766 116.7601 123.1838 119.5003 117.3157 127.3231 115.1252 117.5479 127.4532 117.6883 114.8577 109.9936 111.7751 110.0041 108.2559 108.4548 108.2711 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 23 23 23 3 3 23 23 2 2 2 5 5 5 17 17 17 2 2 2 4 4 4 17 17 17 3 3 3 18 18 18 19 19 19 1 1 2 2 11 11 11 27 27 27 28 28 28 9 9 27 27 28 28 8 8 29 29 30 30 7 7 31 31 8 8 32 32 10 10 33 33 9 9 34 34 14 14 14 36 36 36 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 15 15 3 3 3 3 3 3 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 14 14 14 14 14 14 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 4 5 17 4 5 17 1 10 1 10 6 18 19 6 18 19 6 18 19 20 21 22 20 21 22 20 21 22 24 25 26 24 25 26 24 25 26 12 31 12 31 14 29 30 14 29 30 14 29 30 13 32 13 32 13 32 15 34 15 34 15 34 13 33 13 33 12 35 12 35 11 35 11 35 16 36 16 36 37 38 39 37 38 39 149.3725 -87.5667 30.1165 -34.0749 88.986 -153.3309 -0.0077 -179.9022 -176.4964 3.609 -57.5647 63.7534 -178.8898 -179.9889 -58.6708 58.6861 61.454 -177.2279 -59.8711 58.8175 -60.7967 178.7554 -177.7905 62.5953 -57.8527 -58.93 -178.5442 61.0078 -176.2784 64.2582 -56.8386 61.5114 -57.952 -179.0488 -54.607 -174.0704 64.8329 0.2045 -179.8918 -179.8976 0.0062 63.4208 -176.3635 -60.1918 -176.5911 -56.3755 59.7962 -60.7127 59.503 175.6747 -121.207 59.5215 118.4489 -60.8225 2.2562 -177.0153 -122.3589 58.362 117.1032 -62.1759 0.908 -178.3711 179.804 -0.0791 -0.0969 -179.98 -179.7409 0.402 -0.4938 179.6491 -179.9987 -0.1386 -0.1114 179.7487 179.9983 0.3516 -0.7378 179.6155 -120.1783 0.1073 120.419 59.4769 179.7625 -59.9257 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 234 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 39 39 39 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= 10153 NPrTT= 50491 LenC2= 8387 LenP2D= 26168. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.99D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00035 0.00161 0.00221 0.00299 0.00331 0.00389 0.00566 0.00828 0.00868 0.01170 0.01417 0.01560 0.01604 0.01679 0.01850 0.01992 0.02169 0.02223 0.02715 0.02847 0.03106 0.03212 0.03608 0.03874 0.04041 0.04127 0.04807 0.05054 0.05439 0.05460 0.05535 0.05554 0.05589 0.05640 0.06345 0.07182 0.07284 0.08143 0.09289 0.09399 0.12132 0.12700 0.12919 0.13370 0.14516 0.15168 0.15660 0.15884 0.15970 0.15991 0.15997 0.16001 0.16003 0.16004 0.16012 0.16025 0.16112 0.16159 0.16229 0.17095 0.18397 0.19749 0.20893 0.21552 0.21712 0.21940 0.21985 0.22061 0.22205 0.22560 0.22778 0.24338 0.26543 0.28343 0.29138 0.29647 0.30876 0.31821 0.32041 0.32901 0.33487 0.33849 0.33960 0.33984 0.34016 0.34084 0.34104 0.34169 0.34209 0.34258 0.34294 0.34315 0.34336 0.34357 0.34474 0.34542 0.34961 0.34996 0.35116 0.35160 0.35262 0.35530 0.36205 0.37694 0.40125 0.45012 0.46412 0.56838 0.56973 0.58771 0.79856 RFO step: Lambda=-1.94863159D-08. 1 2 3 0.00173553 0.00000109 0.00000000 0.00000058 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 2.41073 2.79053 2.63369 1.93271 2.93337 2.92246 2.08976 2.91463 2.09971 2.09401 2.08580 2.09318 2.08886 2.08884 2.08798 2.08877 2.81524 2.95361 2.85043 2.09988 2.09278 2.86262 2.09765 2.09335 2.58824 2.07872 2.58672 2.08292 2.75016 2.07927 2.08017 2.56688 2.08328 2.85810 2.08201 2.09304 2.08715 2.09316 2.15171 2.05657 2.07442 1.93725 1.92938 1.82851 1.95129 1.90527 1.90787 1.98043 1.90294 1.88336 1.92191 1.91739 1.85310 1.93097 1.94052 1.92861 1.89098 1.89049 1.88059 1.94142 1.93691 1.93583 1.88719 1.88625 1.87380 2.13121 2.15280 1.99917 1.97763 1.87868 1.91366 1.90448 1.92230 1.86308 1.97905 1.87717 1.90922 1.91434 1.91709 1.86305 2.11151 2.07034 2.10133 2.19141 2.02588 2.06590 2.18303 2.03590 2.06425 2.15304 2.07833 2.05182 2.18455 2.02365 2.07499 2.18623 2.06837 2.02857 1.93831 1.94493 1.94206 1.88600 1.86289 1.88647 2.11634 -1.99119 0.06215 -1.05926 1.11639 -3.11346 -0.01420 3.12970 -3.12145 0.02245 -1.08100 1.06786 3.07337 3.03897 -1.09535 0.91015 0.92588 3.07474 -1.20294 0.98605 -1.11604 3.07969 -3.12951 1.05159 -1.03586 -1.01792 -3.12001 1.07572 3.11459 1.01269 -1.06862 0.97618 -1.12572 3.07615 -1.05884 3.12245 1.04114 -0.00063 3.14135 3.13863 -0.00258 1.18621 -2.97729 -0.96013 -2.98955 -0.86986 1.14730 -0.96921 1.15048 -3.11555 -2.19945 0.94290 1.99096 -1.14988 -0.04878 3.09357 -2.13392 1.00530 2.05054 -1.09342 0.00807 -3.13589 -3.14038 0.00021 0.00082 3.14142 -3.13142 0.01017 0.00940 -3.13220 3.13259 -0.00900 -0.00799 3.13361 -3.14092 0.00624 0.00310 -3.13292 -2.09657 0.00714 2.11401 1.03957 -3.13991 -1.03304 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 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 0.00002 -0.00001 -0.00003 0.00001 0.00000 0.00001 0.00000 -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 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 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 -0.00001 -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 0.00001 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 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 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0.00007 0.00000 -0.00004 0.00021 0.00019 0.00022 0.00020 0.00018 0.00021 0.00022 0.00020 0.00023 0.00015 0.00015 0.00015 0.00019 0.00020 0.00019 0.00015 0.00016 0.00015 0.00013 0.00014 0.00014 0.00014 0.00015 0.00014 0.00013 0.00014 0.00013 -0.00007 -0.00004 -0.00003 0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00002 -0.00003 -0.00004 -0.00018 -0.00015 -0.00017 -0.00014 -0.00016 -0.00013 -0.00006 -0.00005 -0.00006 -0.00005 -0.00004 -0.00003 0.00003 0.00002 -0.00001 -0.00002 0.00004 0.00003 0.00001 0.00000 -0.00005 -0.00004 -0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00003 0.00003 0.00003 0.00002 0.00002 0.00002 0.00004 0.00004 0.00002 0.00000 0.00007 -0.00010 -0.00003 -0.00007 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00003 0.00000 0.00004 -0.00007 -0.00003 -0.00003 -0.00001 0.00001 0.00004 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00004 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00003 0.00000 0.00004 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-0.00003 0.00002 0.00002 -0.00006 0.00002 0.00004 -0.00008 0.00003 0.00006 0.00002 -0.00004 0.00002 0.00002 -0.00002 0.00000 -0.00219 -0.00245 -0.00230 -0.00141 -0.00166 -0.00151 0.00048 -0.00016 -0.00032 -0.00095 0.00038 0.00054 0.00042 0.00053 0.00069 0.00058 0.00049 0.00065 0.00053 -0.00013 -0.00018 -0.00006 -0.00022 -0.00026 -0.00014 -0.00023 -0.00027 -0.00015 -0.00022 -0.00017 -0.00018 -0.00031 -0.00027 -0.00028 -0.00035 -0.00031 -0.00032 -0.00042 -0.00032 0.00022 0.00032 0.00047 0.00051 0.00044 0.00033 0.00036 0.00030 0.00034 0.00037 0.00031 -0.00001 0.00016 0.00011 0.00029 0.00014 0.00032 -0.00058 -0.00042 -0.00058 -0.00041 -0.00054 -0.00038 0.00007 -0.00001 -0.00003 -0.00011 0.00006 -0.00006 -0.00012 -0.00025 -0.00013 -0.00001 -0.00005 0.00007 0.00034 0.00027 0.00017 0.00009 -0.00045 -0.00044 -0.00045 -0.00038 -0.00036 -0.00038 2.41076 2.79056 2.63372 1.93271 2.93346 2.92234 2.08974 2.91457 2.09972 2.09402 2.08578 2.09319 2.08888 2.08882 2.08797 2.08881 2.81518 2.95357 2.85040 2.09987 2.09279 2.86265 2.09764 2.09336 2.58824 2.07873 2.58672 2.08293 2.75013 2.07928 2.08017 2.56688 2.08328 2.85814 2.08199 2.09303 2.08715 2.09316 2.15170 2.05661 2.07441 1.93733 1.92933 1.82855 1.95107 1.90531 1.90799 1.98054 1.90291 1.88319 1.92199 1.91740 1.85309 1.93103 1.94037 1.92863 1.89106 1.89051 1.88057 1.94136 1.93693 1.93597 1.88718 1.88623 1.87373 2.13122 2.15280 1.99916 1.97765 1.87862 1.91374 1.90439 1.92234 1.86308 1.97914 1.87711 1.90922 1.91435 1.91707 1.86302 2.11149 2.07034 2.10135 2.19142 2.02588 2.06589 2.18306 2.03585 2.06427 2.15300 2.07835 2.05183 2.18449 2.02367 2.07503 2.18615 2.06839 2.02863 1.93833 1.94488 1.94208 1.88602 1.86287 1.88647 2.11415 -1.99364 0.05985 -1.06067 1.11473 -3.11497 -0.01372 3.12955 -3.12176 0.02150 -1.08063 1.06840 3.07379 3.03950 -1.09466 0.91073 0.92637 3.07539 -1.20241 0.98592 -1.11621 3.07963 -3.12973 1.05133 -1.03601 -1.01815 -3.12028 1.07557 3.11437 1.01252 -1.06881 0.97587 -1.12599 3.07587 -1.05919 3.12214 1.04082 -0.00105 3.14103 3.13885 -0.00226 1.18668 -2.97679 -0.95969 -2.98922 -0.86950 1.14760 -0.96887 1.15085 -3.11524 -2.19946 0.94307 1.99107 -1.14959 -0.04864 3.09389 -2.13451 1.00489 2.04997 -1.09383 0.00753 -3.13627 -3.14031 0.00021 0.00079 3.14131 -3.13136 0.01010 0.00927 -3.13244 3.13246 -0.00901 -0.00804 3.13367 -3.14058 0.00651 0.00327 -3.13282 -2.09701 0.00670 2.11356 1.03919 -3.14028 -1.03342 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000006 0.006877 0.001736 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.992957e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 8 8 9 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 16 7 3 7 23 4 5 17 6 18 19 20 21 22 24 25 26 10 9 11 27 28 14 29 30 12 31 13 32 13 33 35 15 34 16 36 37 38 39 1.2757 1.4767 1.3937 1.0227 1.5523 1.5465 1.1059 1.5424 1.1111 1.1081 1.1038 1.1077 1.1054 1.1054 1.1049 1.1053 1.4898 1.563 1.5084 1.1112 1.1075 1.5148 1.11 1.1078 1.3696 1.1 1.3688 1.1022 1.4553 1.1003 1.1008 1.3583 1.1024 1.5124 1.1018 1.1076 1.1045 1.1077 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 3 3 7 2 2 2 4 4 5 3 3 3 6 6 18 3 3 3 20 20 21 4 4 4 24 24 25 1 1 2 9 9 9 11 11 27 8 8 8 14 14 29 7 7 12 8 8 13 10 10 13 11 11 12 9 9 15 14 14 16 15 15 15 37 37 38 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 7 23 23 4 5 17 5 17 17 6 18 19 18 19 19 20 21 22 21 22 22 24 25 26 25 26 26 2 10 10 11 27 28 27 28 28 14 29 30 29 30 30 12 31 31 13 32 32 13 33 33 12 35 35 15 34 34 16 36 36 37 38 39 38 39 39 123.2838 117.8327 118.8555 110.9963 110.5452 104.7659 111.8004 109.1642 109.3127 113.4702 109.0307 107.9085 110.1172 109.8585 106.1749 110.6367 111.1839 110.5013 108.3451 108.317 107.7501 111.2351 110.977 110.9147 108.128 108.0743 107.3608 122.1093 123.3466 114.5439 113.31 107.6406 109.6446 109.1184 110.1395 106.7464 113.391 107.554 109.3903 109.6836 109.8413 106.7447 120.9808 118.6218 120.3975 125.5584 116.0745 118.3672 125.0786 116.6485 118.2729 123.3599 119.0798 117.5604 125.1653 115.9466 118.888 125.2617 118.5088 116.2288 111.0572 111.436 111.2716 108.0597 106.7359 108.0869 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 23 23 23 3 3 23 23 2 2 2 5 5 5 17 17 17 2 2 2 4 4 4 17 17 17 3 3 3 18 18 18 19 19 19 1 1 2 2 11 11 11 27 27 27 28 28 28 9 9 27 27 28 28 8 8 29 29 30 30 7 7 31 31 8 8 32 32 10 10 33 33 9 9 34 34 14 14 14 36 36 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 15 3 3 3 3 3 3 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 14 14 14 14 14 14 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 4 5 17 4 5 17 1 10 1 10 6 18 19 6 18 19 6 18 19 20 21 22 20 21 22 20 21 22 24 25 26 24 25 26 24 25 26 12 31 12 31 14 29 30 14 29 30 14 29 30 13 32 13 32 13 32 15 34 15 34 15 34 13 33 13 33 12 35 12 35 11 35 11 35 16 36 16 36 37 38 39 37 38 121.2576 -114.0867 3.5609 -60.6913 63.9644 -178.3879 -0.8134 179.3188 -178.8457 1.2865 -61.937 61.1839 176.0909 174.1201 -62.759 52.148 53.0489 176.1698 -68.9232 56.4965 -63.9443 176.4534 -179.3075 60.2517 -59.3507 -58.3225 -178.7633 61.6344 178.4527 58.0229 -61.2276 55.9308 -64.499 176.2505 -60.6669 178.9034 59.6529 -0.036 179.9859 179.83 -0.1481 67.9646 -170.5862 -55.0114 -171.2885 -49.8393 65.7354 -55.5316 65.9175 -178.5077 -126.0192 54.0243 114.0734 -65.8832 -2.7949 177.2486 -122.2648 57.5996 117.4874 -62.6482 0.4624 -179.6732 -179.9307 0.0122 0.0471 179.9899 -179.4173 0.5825 0.5384 -179.4618 179.4843 -0.5155 -0.4578 179.5424 -179.9615 0.3577 0.1778 -179.503 -120.1244 0.4089 121.1239 59.5629 -179.9037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.15589999999992 AuxInfo=1/0/N:16,6,5,15,4,14,9,8,11,13,12,10,3,7,2,1/CRV:4.3,6.3,9.3,10.3,11.3,12.3,14.3,16.1/rA:39O1NCCCCC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s1s2;;s8;s7;s8;s10;s11s12;s9;s14;s15;s3;s4;s4;s5;s5;s5;s2;s6;s6;s6;s8;s8;s9;s9;s10;s11;s12;s14;s13;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.322031 0.000000 2.873124 1.444224 0.000000 4.265512 2.460574 1.534104 0.000000 3.473071 2.428420 1.525138 2.518401 0.000000 4.596071 2.961486 2.545175 1.523376 3.887285 0.000000 1.226664 1.384513 2.475939 3.715491 3.249058 4.005557 0.000000 6.610549 7.333838 8.702247 9.677985 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7.993306 8.740706 9.878569 11.221849 9.966896 11.529644 7.805528 4.962764 3.968839 6.872555 5.042074 6.075063 5.435891 2.550417 1.512443 0.000000 2.356545 2.058135 1.105855 2.181629 2.178481 2.777534 2.526139 8.860981 9.773368 3.998669 7.408861 4.958735 6.373549 9.655599 9.607978 9.848295 0.000000 4.711780 2.753110 2.183793 1.111121 2.824721 2.189133 4.039910 9.877348 11.039537 4.945929 8.632059 6.244751 7.361023 10.930826 11.171772 11.375434 3.093779 0.000000 4.723451 3.432146 2.166859 1.108100 2.720896 2.183550 4.510542 10.763038 11.841384 5.762808 9.396799 6.936676 8.230621 11.750691 11.840160 12.042578 2.549598 1.774386 0.000000 3.724398 2.724522 2.193886 3.525828 1.103756 4.770063 3.453721 9.279715 9.978606 4.534602 7.939957 5.590465 6.824238 9.480770 9.273734 9.126404 2.513884 3.830235 3.743082 0.000000 4.670680 2.792913 2.203770 2.834337 1.107665 4.301877 4.031823 9.871268 10.746431 4.951125 8.616224 6.230169 7.355170 10.294662 10.279618 10.156311 3.107854 2.641205 3.065202 1.792985 0.000000 4.614165 3.442894 2.193381 2.815746 1.105378 4.223887 4.451260 10.686217 11.505673 5.715756 9.309386 6.858082 8.161479 11.119568 10.969966 10.889570 2.534069 3.194035 2.511874 1.790813 1.787548 0.000000 3.238289 1.022748 2.153342 2.817274 2.828427 3.450336 2.089060 7.469695 8.539382 2.547976 6.258136 3.915478 4.940700 8.325203 8.573570 8.767608 2.982431 2.654173 3.804879 3.133716 2.724270 3.851815 0.000000 5.085473 4.046594 3.546869 2.199020 4.759817 1.105368 4.796789 10.224840 11.513775 5.719425 8.963638 6.742134 7.869883 11.723098 12.058600 12.539592 3.808097 2.520072 2.544414 5.677282 4.971910 4.912018 4.280828 0.000000 3.648586 2.731666 2.840716 2.195415 4.302592 1.104912 3.214198 8.445105 9.725502 3.988517 7.178473 4.970226 6.081721 9.943814 10.307753 10.840137 3.093792 2.570757 3.107527 4.988045 4.573965 4.812501 3.015713 1.789604 0.000000 3.745832 3.464804 2.864789 2.194942 4.256617 1.105330 3.858716 9.532453 10.696599 5.029811 8.152116 5.886960 7.176088 10.906960 11.099450 11.606070 2.606776 3.111700 2.533082 4.954908 4.841723 4.399929 4.101056 1.789334 1.780849 0.000000 7.187208 8.058048 9.415755 10.169732 10.342282 9.689050 6.931832 1.111209 2.174938 5.659798 2.146611 4.483205 3.227428 3.495809 4.582010 5.952309 9.363523 10.333540 11.200410 10.019843 10.566620 11.331585 8.063332 10.431752 8.683586 9.765004 0.000000 7.033409 7.478573 8.917397 9.725796 9.661536 9.471748 6.519636 1.107451 2.198451 5.092171 2.156842 4.140429 2.687233 2.795400 4.047525 5.130369 9.041835 9.738540 10.781811 9.308847 9.733449 10.714689 7.305111 10.231996 8.468190 9.711221 1.780562 0.000000 8.603950 9.487457 10.852223 11.811866 11.532819 11.552420 8.365034 2.172928 1.110028 7.076653 3.486397 5.898763 4.604948 2.158616 3.245180 4.572177 10.809206 11.949086 12.816148 11.022946 11.724980 12.542297 9.460511 12.381507 10.597522 11.634188 2.406022 2.541718 0.000000 7.473876 8.711425 9.967634 11.016190 10.670031 10.747857 7.463547 2.195381 1.107756 6.367683 2.782039 5.066177 4.065719 2.158925 2.674028 4.186188 9.769807 11.302833 11.954824 10.106184 11.012834 11.611100 8.865526 11.646249 9.872706 10.686181 2.538775 3.108500 1.779837 0.000000 3.393125 2.613148 4.089142 4.858619 4.833232 4.981261 2.235938 5.235385 6.356430 1.100014 4.135702 2.147236 2.773207 6.233236 6.673444 7.067877 4.522871 4.791498 5.908356 4.752752 4.826012 5.900110 2.281682 5.817070 4.149524 5.453110 5.860812 5.024339 7.229790 6.776935 0.000000 5.005974 6.351851 7.562248 8.528170 8.440733 8.169237 5.045903 2.225237 2.861822 4.071944 1.102233 2.704004 2.126576 3.547741 3.965846 5.202639 7.320045 8.890701 9.459596 8.008520 8.859354 9.349672 6.619275 9.069861 7.313976 8.070905 2.605301 3.123189 3.829366 2.629294 4.691181 0.000000 2.529661 4.017249 5.119463 6.143888 6.053688 5.901792 2.646354 4.242844 5.083605 2.106753 2.734789 1.100302 2.201271 5.284803 5.441459 6.216559 4.833865 6.603098 7.027052 5.695084 6.568361 6.918845 4.478467 6.887845 5.171022 5.780757 4.728232 4.724455 6.114461 4.992789 3.096552 2.486478 0.000000 7.882029 8.363751 9.729244 10.820186 10.112472 10.890453 7.437409 2.892903 2.229662 6.137329 3.591574 5.258532 4.077832 1.102423 2.123030 2.777195 9.842365 10.838239 11.795029 9.508344 10.171105 11.152839 8.207276 11.776965 10.012622 11.105111 3.856476 2.670982 2.597101 3.125089 6.098773 4.224653 5.716892 0.000000 4.978370 5.065421 6.525400 7.321326 7.271935 7.191436 4.237899 2.793641 4.006375 2.755596 2.133093 2.193647 1.100776 4.098923 4.901129 5.633411 6.754192 7.303506 8.379532 7.008533 7.313718 8.335020 4.846703 7.984278 6.227630 7.519402 3.492553 2.459448 4.760508 4.614080 2.565306 3.102428 3.156240 3.946492 0.000000 7.461016 8.697396 9.830542 11.112312 10.213394 11.149418 7.518964 3.944365 2.769864 6.618673 3.993515 5.496544 4.843714 2.118376 1.101751 2.230299 9.611362 11.423158 11.950094 9.445649 10.578925 11.104372 8.897801 12.156154 10.418153 11.067554 4.704967 4.567716 3.505990 2.426417 7.066446 3.776338 5.349819 3.094958 5.386966 0.000000 7.346341 8.123080 9.163554 10.568150 9.162182 10.962146 7.221979 5.399855 4.600171 6.453531 5.165840 5.762796 5.384275 3.272614 2.172097 1.107587 9.098519 10.765415 11.329029 8.267725 9.398592 10.039199 8.214908 12.001158 10.352322 11.005021 6.420707 5.617895 5.363823 4.708115 6.722006 5.231595 5.830096 3.543950 5.666158 2.599479 0.000000 8.279827 8.740562 9.932659 11.227486 9.967402 11.590562 7.923961 5.059592 4.215834 6.895702 5.255778 6.227234 5.488063 2.701496 2.174468 1.104471 10.024740 11.272804 12.077832 9.166169 10.036007 10.932186 8.639266 12.564951 10.874515 11.770721 6.092868 4.984607 4.714186 4.689497 6.917310 5.629430 6.552553 2.465442 5.466511 3.136918 1.790270 0.000000 8.953659 9.782143 10.878388 12.251054 10.920939 12.570659 8.834697 5.792915 4.606638 7.946514 5.980557 7.119317 6.481621 3.280365 2.174838 1.107654 10.809101 12.427502 13.045143 10.039545 11.131583 11.810684 9.835227 13.592739 11.899271 12.611572 6.708885 6.007472 5.054787 4.708070 8.168744 6.053854 7.187806 3.556205 6.705539 2.600571 1.777695 1.790633 0.000000 0.9878825 0.1361383 0.1248108 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= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 10153 NPrTT= 50491 LenC2= 8269 LenP2D= 25712. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 2.12D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 39 MxSgA2= 39. 1 Closed 1 0 1 -675.862280750531 -675.904021530973 -0.041740780442 -676.135793232700 -0.231771701727 -675.373556236134 0.762236996565 -676.230713480137 -0.857157244003 -676.298352166760 -0.067638686622 -676.301613215059 -0.003261048299 -676.301879392321 -0.000266177263 -676.301988928224 -0.000109535903 -676.301993985470 -0.000005057245 -676.302168319306 -0.000174333836 -676.302168108312 0.000000210993 -676.302168648239 -0.000000539927 -676.302168697806 -0.000000049567 -676.302168735273 -0.000000037468 -676.302168736773 -0.000000001500 -676.302168736797 -0.000000000023 -676.302168736826 -0.000000000029 -676.302168737 18 6.736740021966e+02 -3.585327474508e+03 1.229150137735e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886357. IVT= 148408 IEndB= 148408 NGot= 939524096 MDV= 712072508 LenX= 712072508 LenY= 712029631 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.35785861e-01 -1.16282485e-01 -1.36322831e+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 37 38 39 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010494753 0.009614970 0.061601554 -0.000831619 -0.005448217 0.001788131 0.014188014 0.008854405 0.001017526 -0.002356671 -0.004952413 0.000075089 0.000270674 0.009354985 0.004041774 0.004009170 -0.003850336 -0.002027502 -0.015011795 -0.011249452 -0.062814975 0.005769425 -0.003031593 0.002177020 -0.005553083 0.007033148 0.003455996 0.021697612 0.007012825 0.000415458 -0.021165542 -0.007348712 -0.000752110 -0.022653006 -0.006749108 0.000691759 0.015576278 0.004134592 -0.002889731 0.000622369 -0.005419471 -0.009130878 -0.001622330 0.001751037 0.011511357 0.000158338 -0.002326925 -0.004782985 -0.001990357 -0.003616038 0.005529661 -0.000440886 0.006389309 -0.006925834 0.003756567 0.004706853 0.002873469 -0.003913870 0.000902166 0.004005038 -0.000099147 0.002119108 -0.006909708 0.006350606 0.002950663 0.002311795 -0.002436179 -0.001049638 -0.003325063 0.005311685 -0.004078386 -0.003536620 -0.005706671 -0.003495985 -0.001371650 -0.000453223 -0.003963601 0.005699273 -0.004107788 -0.008168503 0.002467545 0.002748219 0.000096396 -0.005925093 -0.006718966 -0.005477895 -0.002643922 -0.001276193 0.001284730 0.006743476 -0.001081427 -0.001473212 -0.009011463 -0.000176409 0.001843771 0.008654113 0.004319925 0.002265566 0.007790853 0.002494605 -0.000860985 -0.009859809 -0.000113690 -0.000836949 -0.008743918 -0.001464811 -0.000488543 0.009982919 0.005248324 0.006093165 0.003141333 0.001213761 0.000232964 -0.006579237 -0.005056662 0.007245310 0.001255358 0.062814975 0.010348949 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -676.314642346541 -676.314732686114 -0.000090339573 -676.314683321016 0.000049365098 -676.314676123090 0.000007197927 -676.314684387836 -0.000008264746 -676.314684575903 -0.000000188068 -676.314684592438 -0.000000016535 -676.314684603369 -0.000000010931 -676.314684603578 -0.000000000209 -676.314684603608 -0.000000000030 -676.314684603608 0.000000000000 -676.314684604 11 6.726646897829e+02 -3.551961133780e+03 1.213133371343e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886357. IVT= 148408 IEndB= 148408 NGot= 939524096 MDV= 712072508 LenX= 712072508 LenY= 712029631 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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80.073676 105.844630 6.726646897829D+02 PT6737.100S Wed May 3 00:42:42 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.252183 -0.399073 -0.014389 -0.412914 -0.702109 -0.679283 0.237946 -0.486186 -0.469625 -0.426674 -0.149682 -0.134025 -0.214571 -0.136112 -0.178712 -0.733866 0.245244 0.192416 0.215050 0.252187 0.197703 0.210171 0.288162 0.217095 0.210566 0.222313 0.216248 0.210343 0.214144 0.211311 0.209988 0.232316 0.269615 0.216560 0.229898 0.217048 0.228683 0.221361 0.223032 0.00000 -9.91009 -9.90603 -9.90527 -9.90374 -9.90182 -9.89656 -9.89410 -9.89370 -9.88638 -9.88496 -9.87631 -0.92501 -0.83176 -0.74614 -0.72592 -0.71184 -0.69507 -0.66331 -0.65164 -0.61709 -0.58270 -0.56196 -0.54184 -0.52578 -0.50720 -0.49608 -0.48696 -0.44592 -0.42810 -0.41236 -0.40469 -0.39576 -0.38740 -0.37830 -0.37092 -0.36834 -0.36643 -0.35682 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192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.71295 -14.01406 -9.98686 -9.93089 -9.91090 -9.91009 -9.90603 -9.90527 -9.90374 -9.90182 -9.89656 -9.89410 -9.89370 -9.88638 -9.88496 -9.87631 -0.92501 -0.83176 -0.74614 -0.72592 -0.71184 -0.69507 -0.66331 -0.65164 -0.61709 -0.58270 -0.56196 -0.54184 -0.52578 -0.50720 -0.49608 -0.48696 -0.44592 -0.42810 -0.41236 -0.40469 -0.39576 -0.38740 -0.37830 -0.37092 -0.36834 -0.36643 -0.35682 -0.34766 -0.34454 -0.33392 -0.32858 -0.32394 -0.31654 -0.30978 -0.30870 -0.29797 -0.29495 -0.29345 -0.29044 -0.28429 -0.27440 -0.20744 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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 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 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 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 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|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13251 0.85922 0.97084 0.85741 1.28312 1.07427 1.02191 0.46576 0.40717 0.22358 1.15919 0.83109 0.82344 0.73404 0.97949 1.15351 0.96745 0.15146 0.47035 0.13811 1.17436 0.81417 0.73299 0.54282 0.77745 0.86836 0.94048 0.00474 -0.00691 0.17321 1.17432 0.81425 0.72628 0.61171 0.88391 0.86410 0.90075 0.14824 0.05961 0.16976 1.17426 0.81431 0.72611 0.69289 0.92415 0.86854 0.91128 0.23706 0.14084 0.20623 1.17425 0.81437 0.72456 0.68566 0.92217 0.86545 0.91745 0.21878 0.13760 0.22241 1.17455 0.81413 0.79125 0.21319 0.87468 0.75290 0.85964 0.08776 0.16020 0.02670 1.17429 0.81421 0.72535 0.65863 0.85924 0.89798 0.90877 0.08915 0.16997 0.17835 1.17431 0.81424 0.72695 0.64978 0.87501 0.87137 0.91315 0.14759 0.10400 0.18517 1.17438 0.81406 0.75160 0.54388 0.90004 0.79965 0.91277 0.09314 0.27246 0.13868 1.17450 0.81406 0.76262 0.49046 0.89821 0.73549 0.92430 0.01942 0.20393 0.09837 1.17447 0.81402 0.76773 0.49378 0.90425 0.72730 0.95351 0.00539 0.18812 0.09032 1.17442 0.81407 0.75945 0.49069 0.90412 0.78119 0.92259 0.05067 0.23090 0.10099 1.17448 0.81416 0.75754 0.45037 0.76403 0.89652 0.91525 0.24367 0.00606 0.11074 1.17449 0.81419 0.75830 0.47324 0.75169 0.89799 0.92036 0.25313 0.01018 0.11523 1.17423 0.81438 0.72712 0.70553 0.91864 0.88021 0.92107 0.21583 0.15011 0.22468 0.50924 0.24606 0.51339 0.30603 0.51304 0.28714 0.50944 0.25308 0.51015 0.29537 0.50982 0.27521 0.49865 0.22359 0.51112 0.27829 0.50974 0.26784 0.50978 0.26891 0.50881 0.27877 0.51330 0.27832 0.51099 0.28089 0.51317 0.28022 0.51492 0.27724 0.51459 0.26445 0.50790 0.22816 0.51554 0.26869 0.51516 0.26045 0.51582 0.27056 0.50708 0.26703 0.51048 0.26931 0.50739 0.27207 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.295791 -0.408119 -0.021687 -0.352933 -0.695677 -0.682695 0.244997 -0.475940 -0.461560 -0.400668 -0.121362 -0.118909 -0.229076 -0.132809 -0.168801 -0.731793 0.244704 0.180580 0.199817 0.237488 0.194477 0.214972 0.277762 0.210594 0.222424 0.221308 0.212424 0.208387 0.208115 0.206613 0.207841 0.220960 0.263936 0.215774 0.224393 0.213617 0.225896 0.220203 0.220539 0.00000 -2.85728158e-01 2.65006701e-02 -1.37433441e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7262 0.0674 -3.4932 3.5685 -84.9298 -97.9618 -97.0229 5.4327 -8.6841 -0.1633 8.3750 -4.6570 -3.7181 5.4327 -8.6841 -0.1633 50.9632 -1.9625 9.2678 -20.9461 -2.2511 -4.3039 -18.0621 -4.3920 12.4673 -1.8311 -9970.1634 -1348.5359 -339.3050 146.7561 28.3015 6.3700 -10.1939 14.3855 -23.9222 -1823.0702 -1697.4835 -282.2059 15.1863 14.3313 9.4952 0 -676.3146846 4.269E-9 9.011E-6 6.2266362,-3.4623388,-2.7642974,4.0391146,-6.4564232,-0.1214397 C01 [X(C14H23N1O1)] -0.2857282 0.0265007 -1.3743344 @ -0.000011361 0.000019443 0.000000616 0.000000840 0.000019413 -0.000002969 -0.000005758 0.000017507 0.000013470 0.000000388 -0.000026358 -0.000016075 0.000004839 -0.000006746 -0.000002183 0.000007368 0.000016761 -0.000018712 0.000002013 -0.000055511 0.000009919 -0.000006626 0.000004197 -0.000006462 0.000004860 -0.000000806 0.000001835 -0.000002917 0.000016388 0.000004867 0.000000927 -0.000002171 0.000002600 -0.000003033 0.000002617 -0.000002954 -0.000003339 0.000008316 0.000003549 -0.000005380 0.000017693 -0.000008164 -0.000004641 -0.000014035 0.000014980 -0.000001656 0.000005371 -0.000007000 -0.000010425 0.000004797 -0.000012941 0.000004824 0.000002758 -0.000000911 -0.000001922 0.000009804 0.000003547 0.000002711 0.000000102 -0.000004503 0.000003276 -0.000009459 -0.000003848 0.000005109 0.000004764 0.000000619 -0.000000208 -0.000007234 -0.000002950 -0.000002479 0.000003067 0.000002697 -0.000002769 0.000000961 0.000005730 0.000001701 -0.000008394 0.000013921 -0.000001886 0.000003559 0.000010880 0.000003325 -0.000007181 -0.000000404 -0.000001199 -0.000004513 0.000004326 0.000002902 0.000001651 0.000003826 0.000001205 -0.000000452 -0.000001941 0.000003211 -0.000009290 0.000004618 0.000002490 0.000001399 0.000002775 0.000007157 -0.000003698 -0.000002073 0.000001370 -0.000005943 -0.000000871 0.000008981 0.000000550 -0.000002104 -0.000003558 0.000002072 0.000000805 0.000001545 -0.000003024 -0.000003697 -0.000001886 0.000001624 -0.000004817 198.15589999999992 AuxInfo=1/0/N:16,6,5,15,4,14,9,8,11,13,12,10,3,7,2,1/CRV:4.3,6.3,9.3,10.3,11.3,12.3,14.3,16.1/rA:39O1NCCCCC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s1s2;;s8;s7;s8;s10;s11s12;s9;s14;s15;s3;s4;s4;s5;s5;s5;s2;s6;s6;s6;s8;s8;s9;s9;s10;s11;s12;s14;s13;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000032948 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C14H23NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 198.15589999999992 0 1 AuxInfo=1/0/N:16,6,5,15,4,14,9,8,11,13,12,10,3,7,2,1/CRV:4.3,6.3,9.3,10.3,11.3,12.3,14.3,16.1/rA:39O1NCCCCC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s1s2;;s8;s7;s8;s10;s11s12;s9;s14;s15;s3;s4;s4;s5;s5;s5;s2;s6;s6;s6;s8;s8;s9;s9;s10;s11;s12;s14;s13;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2439.inp" -scrdir="/scratch/" chk=000032948-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 000032948 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000055 0.000016 0.091808 0.027719 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.642177e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 989.8483966661 206 476 206 61 61 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 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.15589999999992 AuxInfo=1/0/N:16,6,5,15,4,14,9,8,11,13,12,10,3,7,2,1/CRV:4.3,6.3,9.3,10.3,11.3,12.3,14.3,16.1/rA:39O1NCCCCC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s1s2;;s8;s7;s8;s10;s11s12;s9;s14;s15;s3;s4;s4;s5;s5;s5;s2;s6;s6;s6;s8;s8;s9;s9;s10;s11;s12;s14;s13;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.336634 0.000000 2.886308 1.476685 0.000000 4.012661 2.496556 1.552274 0.000000 3.920159 2.484985 1.546497 2.565978 0.000000 3.996288 3.055096 2.587560 1.542355 3.951866 0.000000 1.275705 1.393688 2.526225 3.610679 3.547353 3.744197 0.000000 6.702951 7.492092 8.872898 9.739292 9.674648 9.419035 6.385044 0.000000 7.557723 8.511825 9.847851 10.859778 10.511770 10.643883 7.358914 1.562983 0.000000 2.436434 2.426244 3.830743 4.761007 4.707930 4.775264 1.489758 5.065888 6.120471 0.000000 5.210223 6.159836 7.489307 8.404443 8.330774 8.100864 4.973524 1.508382 2.565921 3.754641 0.000000 2.898071 3.695511 5.002976 5.964584 5.892324 5.800387 2.489158 3.904632 4.914549 1.369637 2.486474 0.000000 4.352830 4.933081 6.323929 7.211677 7.147136 7.007182 3.863934 2.559361 3.704545 2.506974 1.368834 1.455321 0.000000 7.561969 8.348635 9.666586 10.800897 10.117006 10.801158 7.289491 2.572463 1.514831 6.076553 3.167229 5.028698 3.931841 0.000000 7.541465 8.495915 9.703211 10.965035 10.025174 11.072231 7.414877 3.674834 2.551459 6.387771 3.876246 5.367923 4.566824 1.358336 0.000000 7.993305 8.740705 9.878569 11.221848 9.966896 11.529643 7.805527 4.962764 3.968839 6.872554 5.042073 6.075063 5.435891 2.550417 1.512444 0.000000 2.356545 2.058135 1.105856 2.181629 2.178482 2.777533 2.526140 8.860981 9.773369 3.998670 7.408861 4.958736 6.373549 9.655599 9.607979 9.848295 0.000000 4.711781 2.753110 2.183792 1.111122 2.824721 2.189133 4.039911 9.877348 11.039537 4.945930 8.632059 6.244751 7.361023 10.930826 11.171772 11.375433 3.093779 0.000000 4.723451 3.432147 2.166859 1.108100 2.720895 2.183551 4.510542 10.763038 11.841385 5.762808 9.396799 6.936676 8.230621 11.750691 11.840161 12.042578 2.549598 1.774387 0.000000 3.724398 2.724523 2.193886 3.525829 1.103757 4.770063 3.453721 9.279715 9.978606 4.534602 7.939956 5.590465 6.824238 9.480770 9.273734 9.126404 2.513885 3.830235 3.743082 0.000000 4.670680 2.792913 2.203770 2.834337 1.107665 4.301878 4.031823 9.871268 10.746431 4.951125 8.616223 6.230169 7.355170 10.294662 10.279618 10.156310 3.107854 2.641205 3.065202 1.792985 0.000000 4.614165 3.442894 2.193381 2.815746 1.105378 4.223887 4.451260 10.686216 11.505673 5.715756 9.309385 6.858082 8.161479 11.119568 10.969966 10.889569 2.534069 3.194035 2.511873 1.790812 1.787548 0.000000 3.238289 1.022748 2.153342 2.817274 2.828427 3.450335 2.089060 7.469695 8.539382 2.547976 6.258136 3.915478 4.940700 8.325203 8.573570 8.767608 2.982431 2.654173 3.804879 3.133715 2.724269 3.851814 0.000000 5.085472 4.046594 3.546869 2.199019 4.759816 1.105367 4.796788 10.224840 11.513775 5.719424 8.963637 6.742134 7.869882 11.723098 12.058600 12.539591 3.808096 2.520071 2.544414 5.677281 4.971909 4.912018 4.280828 0.000000 3.648586 2.731666 2.840716 2.195414 4.302592 1.104911 3.214199 8.445105 9.725502 3.988518 7.178473 4.970227 6.081721 9.943815 10.307753 10.840137 3.093792 2.570756 3.107527 4.988045 4.573964 4.812501 3.015713 1.789603 0.000000 3.745833 3.464804 2.864790 2.194942 4.256617 1.105330 3.858718 9.532453 10.696600 5.029813 8.152116 5.886961 7.176088 10.906960 11.099451 11.606070 2.606776 3.111700 2.533082 4.954908 4.841724 4.399929 4.101057 1.789333 1.780849 0.000000 7.187208 8.058048 9.415755 10.169732 10.342282 9.689050 6.931832 1.111209 2.174939 5.659798 2.146612 4.483205 3.227428 3.495810 4.582010 5.952310 9.363523 10.333540 11.200411 10.019843 10.566620 11.331585 8.063333 10.431752 8.683586 9.765005 0.000000 7.033409 7.478572 8.917397 9.725796 9.661535 9.471747 6.519636 1.107451 2.198450 5.092171 2.156842 4.140429 2.687233 2.795399 4.047524 5.130368 9.041835 9.738540 10.781811 9.308846 9.733448 10.714689 7.305111 10.231995 8.468191 9.711222 1.780563 0.000000 8.603950 9.487457 10.852223 11.811866 11.532819 11.552419 8.365033 2.172928 1.110027 7.076653 3.486398 5.898763 4.604948 2.158615 3.245179 4.572177 10.809206 11.949086 12.816148 11.022946 11.724980 12.542296 9.460511 12.381506 10.597523 11.634189 2.406022 2.541718 0.000000 7.473875 8.711425 9.967634 11.016189 10.670031 10.747857 7.463546 2.195380 1.107756 6.367682 2.782039 5.066176 4.065719 2.158924 2.674027 4.186188 9.769806 11.302833 11.954824 10.106184 11.012834 11.611099 8.865526 11.646248 9.872707 10.686181 2.538775 3.108500 1.779837 0.000000 3.393125 2.613148 4.089142 4.858619 4.833232 4.981261 2.235938 5.235385 6.356430 1.100014 4.135702 2.147236 2.773207 6.233237 6.673444 7.067877 4.522872 4.791498 5.908356 4.752751 4.826012 5.900109 2.281683 5.817069 4.149524 5.453110 5.860812 5.024338 7.229790 6.776935 0.000000 5.005974 6.351851 7.562248 8.528169 8.440733 8.169236 5.045902 2.225237 2.861822 4.071943 1.102233 2.704003 2.126575 3.547741 3.965847 5.202639 7.320045 8.890701 9.459596 8.008520 8.859354 9.349672 6.619274 9.069860 7.313977 8.070906 2.605301 3.123189 3.829366 2.629294 4.691181 0.000000 2.529661 4.017248 5.119464 6.143888 6.053688 5.901791 2.646354 4.242843 5.083605 2.106753 2.734788 1.100302 2.201271 5.284803 5.441460 6.216559 4.833865 6.603098 7.027053 5.695084 6.568362 6.918845 4.478467 6.887844 5.171022 5.780758 4.728232 4.724455 6.114460 4.992788 3.096553 2.486478 0.000000 7.882029 8.363752 9.729244 10.820186 10.112473 10.890453 7.437409 2.892903 2.229663 6.137329 3.591574 5.258532 4.077833 1.102424 2.123029 2.777195 9.842366 10.838239 11.795030 9.508344 10.171105 11.152839 8.207276 11.776965 10.012623 11.105112 3.856477 2.670982 2.597101 3.125089 6.098774 4.224654 5.716893 0.000000 4.978371 5.065421 6.525401 7.321326 7.271935 7.191436 4.237899 2.793640 4.006375 2.755596 2.133093 2.193648 1.100777 4.098923 4.901128 5.633410 6.754192 7.303506 8.379533 7.008533 7.313718 8.335020 4.846704 7.984278 6.227630 7.519403 3.492553 2.459448 4.760508 4.614079 2.565306 3.102428 3.156240 3.946492 0.000000 7.461016 8.697395 9.830542 11.112311 10.213394 11.149418 7.518963 3.944365 2.769864 6.618672 3.993515 5.496544 4.843714 2.118376 1.101751 2.230299 9.611362 11.423158 11.950093 9.445649 10.578924 11.104371 8.897801 12.156153 10.418153 11.067554 4.704967 4.567715 3.505990 2.426417 7.066446 3.776339 5.349818 3.094958 5.386965 0.000000 7.346340 8.123080 9.163554 10.568150 9.162183 10.962146 7.221978 5.399855 4.600171 6.453530 5.165839 5.762795 5.384275 3.272615 2.172097 1.107587 9.098519 10.765415 11.329029 8.267724 9.398592 10.039199 8.214908 12.001157 10.352323 11.005022 6.420708 5.617895 5.363823 4.708114 6.722006 5.231595 5.830096 3.543950 5.666158 2.599479 0.000000 8.279827 8.740561 9.932660 11.227486 9.967403 11.590561 7.923960 5.059592 4.215834 6.895702 5.255777 6.227234 5.488063 2.701496 2.174468 1.104470 10.024740 11.272804 12.077832 9.166169 10.036007 10.932186 8.639266 12.564950 10.874516 11.770721 6.092868 4.984607 4.714185 4.689496 6.917311 5.629430 6.552553 2.465442 5.466511 3.136917 1.790270 0.000000 8.953660 9.782143 10.878389 12.251054 10.920940 12.570660 8.834697 5.792915 4.606638 7.946514 5.980557 7.119318 6.481622 3.280365 2.174838 1.107655 10.809102 12.427502 13.045144 10.039546 11.131584 11.810684 9.835227 13.592738 11.899272 12.611574 6.708885 6.007471 5.054787 4.708070 8.168744 6.053855 7.187806 3.556205 6.705539 2.600571 1.777695 1.790633 0.000000 C14H23NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.15589999999992 AuxInfo=1/0/N:16,6,5,15,4,14,9,8,11,13,12,10,3,7,2,1/CRV:4.3,6.3,9.3,10.3,11.3,12.3,14.3,16.1/rA:39O1NCCCCC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s1s2;;s8;s7;s8;s10;s11s12;s9;s14;s15;s3;s4;s4;s5;s5;s5;s2;s6;s6;s6;s8;s8;s9;s9;s10;s11;s12;s14;s13;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9878825 0.1361383 0.1248108 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= 10153 NPrTT= 50491 LenC2= 8269 LenP2D= 25712. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 2.12D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 195 196 196 196 196 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -675.897521679564 -675.869859851045 0.027661828519 -676.108268295402 -0.238408444357 -675.549694609539 0.558573685863 -676.272632856224 -0.722938246685 -676.306740343450 -0.034107487226 -676.314092574422 -0.007352230972 -676.314728472312 -0.000635897889 -676.314780807108 -0.000052334796 -676.314787079984 -0.000006272876 -676.314681743242 0.000105336743 -676.314681733321 0.000000009921 -676.314682110730 -0.000000377408 -676.314682250028 -0.000000139298 -676.314682282187 -0.000000032160 -676.314682284030 -0.000000001843 -676.314682284112 -0.000000000082 -676.314682284140 -0.000000000027 -676.314682284162 -0.000000000022 -676.314682284 19 6.726646527973e+02 -3.551961072390e+03 1.213133340643e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886705. IVT= 148756 IEndB= 148756 NGot= 402653184 MDV= 175201248 LenX= 175201248 LenY= 175158371 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= 21321 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231749327. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 8.85D-15 1.00D-09 XBig12= 6.08D+02 2.23D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 8.85D-15 1.00D-09 XBig12= 1.64D+02 2.44D+00. 117 vectors produced by pass 2 Test12= 8.85D-15 1.00D-09 XBig12= 3.25D-01 4.65D-02. 117 vectors produced by pass 3 Test12= 8.85D-15 1.00D-09 XBig12= 6.73D-05 8.79D-04. 50 vectors produced by pass 4 Test12= 8.85D-15 1.00D-09 XBig12= 5.60D-09 9.41D-06. 3 vectors produced by pass 5 Test12= 8.85D-15 1.00D-09 XBig12= 3.92D-13 4.48D-08. 1 vectors produced by pass 6 Test12= 8.85D-15 1.00D-09 XBig12= 1.75D-16 1.00D-09. InvSVY: IOpt=1 It= 1 EMax= 9.03D-15 Solved reduced A of dimension 522 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 270.771 30.624 153.975 -13.583 2.875 137.454 431.670 82.387 240.953 -50.086 7.066 278.315 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1820.700S Wed May 3 00:50:49 2017 -18.71295 -14.01406 -9.98686 -9.93089 -9.91090 -9.91009 -9.90602 -9.90527 -9.90375 -9.90182 -9.89656 -9.89410 -9.89371 -9.88638 -9.88496 -9.87631 -0.92501 -0.83176 -0.74614 -0.72592 -0.71184 -0.69507 -0.66331 -0.65164 -0.61709 -0.58270 -0.56196 -0.54184 -0.52578 -0.50720 -0.49608 -0.48696 -0.44592 -0.42810 -0.41236 -0.40469 -0.39576 -0.38740 -0.37830 -0.37092 -0.36834 -0.36643 -0.35682 -0.34766 -0.34454 -0.33392 -0.32858 -0.32394 -0.31654 -0.30978 -0.30870 -0.29797 -0.29495 -0.29345 -0.29044 -0.28429 -0.27440 -0.20744 -0.20208 -0.19732 -0.18902 -0.07873 -0.01072 0.00702 0.05553 0.05955 0.08665 0.09110 0.09939 0.10531 0.11145 0.11822 0.12534 0.12816 0.13178 0.13347 0.13411 0.13679 0.14588 0.15473 0.15794 0.16215 0.16592 0.16925 0.17419 0.17968 0.18430 0.18436 0.18941 0.19249 0.19394 0.20027 0.21292 0.21669 0.22603 0.24387 0.24620 0.24981 0.25667 0.26146 0.26946 0.27155 0.27309 0.27795 0.28522 0.29056 0.29912 0.30653 0.31444 0.31827 0.32460 0.32907 0.33476 0.33695 0.34496 0.34976 0.36086 0.37027 0.37630 0.38099 0.39336 0.40028 0.40807 0.41133 0.41926 0.42952 0.43502 0.44279 0.44963 0.46020 0.47234 0.47880 0.48368 0.49133 0.50341 0.52538 0.53526 0.55091 0.55959 0.57509 0.59797 0.61730 0.62487 0.63448 0.66659 0.67191 0.69451 0.71447 0.79573 0.81061 0.81556 0.84009 0.84587 0.85484 0.86871 0.88829 0.90220 0.91466 0.93125 0.93672 0.96034 0.97152 0.97907 1.00661 1.03365 1.05378 1.05548 1.06541 1.07633 1.08022 1.08626 1.09550 1.09927 1.12010 1.12453 1.12964 1.14717 1.19971 1.23210 1.24607 1.27285 1.28707 1.31012 1.33117 1.36135 1.37153 1.38147 1.39701 1.48884 1.71936 22.33208 22.40174 22.46599 22.50246 22.53027 22.58221 22.60889 22.61857 22.64478 22.65992 22.66059 22.71723 22.72186 22.75724 31.52116 41.58141 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.295777 -0.408097 -0.021722 -0.352928 -0.695699 -0.682652 0.244950 -0.475972 -0.461595 -0.400644 -0.121374 -0.118928 -0.229051 -0.132802 -0.168787 -0.731804 0.244714 0.180580 0.199815 0.237497 0.194486 0.214981 0.277765 0.210585 0.222415 0.221293 0.212433 0.208398 0.208125 0.206624 0.207840 0.220978 0.263944 0.215773 0.224380 0.213613 0.225899 0.220204 0.220541 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 C C C C C C C C C C C C C C -0.295777 -0.130333 0.222992 0.027467 -0.048736 -0.028359 0.244950 -0.055142 -0.046846 -0.192804 0.099604 0.145015 -0.004671 0.082971 0.044826 -0.065159 0.00000 -2.74123029e-01 -2.55579739e-02 -1.37671755e+00 2.70770799e+02 3.06242970e+01 1.53975401e+02 -1.35828692e+01 2.87546269e+00 1.37453797e+02 -9.8669 -2.7706 -0.0004 0.0003 0.0006 3.7222 10.9771 11.7250 29.3482 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -7.4972 11.6445 29.2403 34.7811 54.0439 72.8755 95.3818 102.6136 116.5295 150.2017 174.1598 186.5764 196.7778 204.9317 209.7657 236.6197 246.4849 252.1658 291.2726 315.4382 337.2952 380.6718 418.0403 430.4957 469.5375 472.3715 492.8855 531.6252 548.4070 685.2643 715.8240 754.9914 771.5984 798.2915 830.9642 840.7091 878.8573 901.2663 913.3647 937.4769 954.6813 965.9903 974.4416 975.7330 988.8030 1006.7378 1018.1391 1029.5884 1044.4425 1046.7778 1096.1812 1114.5287 1124.9265 1134.7324 1166.2806 1170.7882 1176.7741 1196.5351 1210.0443 1238.1156 1260.0289 1275.4550 1289.6113 1294.9232 1300.8842 1302.7711 1310.2502 1332.1592 1335.6385 1343.2733 1353.7746 1382.3665 1392.3729 1393.4082 1453.6917 1456.3961 1460.0184 1462.6137 1464.4443 1472.0406 1472.6149 1473.8519 1484.7904 1485.8980 1579.5508 1626.9719 1662.0230 1693.0847 2950.8730 2958.3053 2964.9927 2966.4882 2973.3573 2982.6710 3016.8278 3017.0547 3032.4811 3034.4626 3039.7391 3065.7381 3069.4721 3070.2927 3075.4322 3078.1280 3082.3094 3085.1852 3089.6453 3090.0668 3090.6437 3105.5072 3528.7705 3.2703 4.3412 3.8061 5.0428 3.3581 2.3492 2.2501 2.3781 1.9986 2.7207 2.5561 2.1722 1.5093 1.2329 1.2309 2.3023 2.4887 3.6663 2.3203 3.3687 2.6584 2.7113 2.8670 2.4451 2.1187 2.6600 2.8917 3.0939 1.5050 3.8449 4.9499 1.4152 1.2913 1.7467 1.8223 1.8283 1.7575 2.1119 1.7297 1.9610 1.2353 1.8796 1.3095 1.2857 2.5285 1.6465 1.1280 1.6672 1.5350 3.3333 2.8171 2.4682 2.2726 1.6824 2.1917 2.2573 1.5595 1.1584 1.6389 1.3957 1.3343 1.3674 1.2500 1.3707 1.2777 1.2687 1.3443 1.3156 1.4239 1.5002 1.6048 1.2154 1.2131 1.2395 1.1070 1.2533 1.0997 1.0476 1.1332 1.0468 1.0572 1.0451 1.2579 1.1506 6.6093 6.0063 5.8446 6.2126 1.0616 1.0629 1.0375 1.0608 1.0374 1.0361 1.0984 1.0928 1.0971 1.0893 1.0971 1.0935 1.0976 1.0925 1.0932 1.0999 1.0997 1.0890 1.0938 1.0929 1.0998 1.0875 1.0768 0.0001 0.0003 0.0019 0.0036 0.0058 0.0074 0.0121 0.0148 0.0160 0.0362 0.0457 0.0446 0.0344 0.0305 0.0319 0.0759 0.0891 0.1374 0.1160 0.1975 0.1782 0.2315 0.2952 0.2670 0.2752 0.3497 0.4139 0.5152 0.2667 1.0638 1.4944 0.4753 0.4530 0.6558 0.7414 0.7613 0.7998 1.0107 0.8502 1.0154 0.6633 1.0334 0.7326 0.7212 1.4566 0.9832 0.6889 1.0413 0.9866 2.1519 1.9944 1.8064 1.6944 1.2764 1.7564 1.8231 1.2724 0.9772 1.4138 1.2606 1.2481 1.3107 1.2248 1.3542 1.2739 1.2687 1.3597 1.3756 1.4966 1.5948 1.7328 1.3684 1.3856 1.4180 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