Gaussian 09 GINC-KIMIK2063 CBGUSER 000183098 EM64L-G09RevD.01 16-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 220.18459999999993 0 1 AuxInfo=1/0/N:11,17,18,14,6,4,13,15,10,7,12,9,16,8,3,5,2,1/E:(2,3)/CRV:8.3,10.3,11.3,12.3,13.3,14.3,16.3,17.2/rA:44NN2CCC3CC3C3C3CCC3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s1;s3;s5;s7;s1s2;s8;s4;s2s5;s10;s8;s13;s15;s16;s16;s3;s4;s4;s6;s6;s6;s7;s10;s10;s9;s11;s11;s11;s12;s13;s13;s14;s14;s14;s15;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25572.inp" -scrdir="/scratch/" chk=000183098.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000183098 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R39 R40 R41 R42 R43 R44 1 1 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 10 10 10 11 11 11 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 18 3 5 9 9 12 4 6 19 11 20 21 7 12 22 23 24 8 25 10 14 28 13 26 27 29 30 31 32 15 33 34 35 36 37 16 38 17 18 39 40 41 42 43 44 1.4844 1.4119 1.4116 1.351 1.3944 1.545 1.5329 1.1274 1.5243 1.1084 1.1078 1.45 1.4029 1.0962 1.0984 1.0957 1.3459 1.0942 1.5088 1.4935 1.0763 1.5405 1.1092 1.1086 1.0957 1.0964 1.0993 1.0738 1.4988 1.1104 1.1083 1.0973 1.1012 1.0999 1.3422 1.0894 1.5001 1.4972 1.0989 1.0973 1.0981 1.1023 1.0988 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 3 3 5 9 1 1 1 4 4 6 3 3 3 11 11 20 1 1 7 3 3 3 22 22 23 5 5 8 7 7 10 1 1 2 8 8 8 13 13 26 4 4 4 29 29 30 2 2 5 10 10 10 15 15 33 8 8 8 35 35 36 13 13 16 15 15 17 16 16 16 39 39 40 16 16 16 42 42 43 1 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 5 9 9 12 4 6 19 6 19 19 11 20 21 20 21 21 7 12 12 22 23 24 23 24 24 8 25 25 10 14 14 2 28 28 13 26 27 26 27 27 29 30 31 30 31 31 5 32 32 15 33 34 33 34 34 35 36 37 36 37 37 16 38 38 17 18 18 39 40 41 40 41 41 42 43 44 43 44 44 126.5283 126.6196 106.8481 106.5247 110.4209 109.7416 107.4857 111.0766 109.2385 108.7904 112.1384 110.1644 109.0579 109.771 109.8482 105.6535 123.4692 105.6788 130.829 112.4812 111.3361 111.0401 106.9296 107.3969 107.394 124.934 114.8241 120.2388 120.5018 123.8693 115.6281 110.5586 123.5371 125.904 111.7498 110.591 110.0689 109.6669 109.402 105.1496 112.0561 111.1443 111.4191 107.4707 107.457 107.0445 110.3888 121.4133 128.1919 111.97 109.0369 109.724 108.9798 111.5802 105.3036 112.2021 112.3692 110.8054 107.1985 107.3579 106.5959 125.3404 113.938 120.7215 121.0903 123.5335 115.3749 110.8773 112.8456 111.3136 106.9662 107.3984 107.1605 110.9643 111.0938 113.0265 107.165 107.2261 107.0763 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 5 5 5 9 9 9 3 3 9 9 3 3 5 5 12 12 9 9 1 1 1 6 6 6 19 19 19 1 1 1 4 4 4 19 19 19 3 3 3 20 20 20 21 21 21 1 1 12 12 1 1 7 7 5 5 25 25 7 7 7 14 14 14 7 7 7 10 10 10 8 8 8 26 26 26 27 27 27 10 10 33 33 34 34 13 13 38 38 15 15 15 18 18 18 15 15 15 17 17 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 3 3 3 3 3 3 5 5 5 5 9 9 9 9 9 9 12 12 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 7 7 7 7 12 12 12 12 8 8 8 8 10 10 10 10 10 10 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 4 6 19 4 6 19 7 12 7 12 2 28 2 28 1 28 5 32 11 20 21 11 20 21 11 20 21 22 23 24 22 23 24 22 23 24 29 30 31 29 30 31 29 30 31 8 25 8 25 2 32 2 32 10 14 10 14 13 26 27 13 26 27 35 36 37 35 36 37 15 33 34 15 33 34 15 33 34 16 38 16 38 16 38 17 18 17 18 39 40 41 39 40 41 42 43 44 42 43 44 -108.9436 128.2838 10.129 70.2323 -52.5404 -170.6951 1.198 179.6221 -178.1109 0.3132 -179.6393 0.5712 -0.3313 179.8792 0.2053 179.9887 0.0001 179.1789 70.2824 -52.2944 -167.8233 -167.7283 69.6948 -45.834 -47.7204 -170.2972 74.1739 68.7057 -51.293 -170.9045 -53.6781 -173.6768 66.7117 -173.952 66.0493 -53.5622 60.9521 -178.7826 -59.4876 -176.2484 -55.983 63.312 -60.4898 59.7756 179.0706 -134.4501 46.1952 47.5552 -131.7995 -0.1999 -179.3081 178.0628 -1.0454 -177.817 1.8319 1.5051 -178.846 -91.0448 31.4322 147.1841 89.2785 -148.2446 -32.4926 143.6055 22.7207 -96.4085 -36.73 -157.6147 83.2561 77.9188 -161.4046 -46.5502 -45.085 75.5917 -169.5539 -159.9267 -39.2501 75.6043 -104.7959 75.0696 134.4943 -45.6402 18.6337 -161.5007 -178.9986 0.5701 1.1444 -179.287 120.9053 0.9328 -119.6008 -58.6967 -178.6692 60.7972 52.9649 -66.1486 173.4582 -127.444 113.4425 -6.9507 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 233 264 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 44 44 44 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= 12880 NPrTT= 64002 LenC2= 12024 LenP2D= 38706. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.51D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 233 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00092 0.00131 0.00145 0.00267 0.00316 0.00395 0.00401 0.00611 0.00766 0.00933 0.01010 0.01353 0.01506 0.01533 0.01671 0.01827 0.01891 0.01988 0.02500 0.03115 0.03337 0.03588 0.03911 0.04200 0.04369 0.04819 0.04862 0.04940 0.05449 0.05465 0.05546 0.05565 0.05590 0.05885 0.05981 0.06453 0.06958 0.07088 0.07179 0.07281 0.07341 0.07518 0.08603 0.09311 0.09564 0.12379 0.12832 0.13103 0.15287 0.15607 0.15869 0.15950 0.15979 0.15988 0.16000 0.16001 0.16012 0.16015 0.16025 0.16035 0.16064 0.16102 0.16138 0.16190 0.16258 0.16335 0.16412 0.17569 0.18158 0.21918 0.22293 0.23116 0.23364 0.23607 0.23682 0.24306 0.24944 0.25159 0.26508 0.27258 0.28469 0.29306 0.29756 0.29995 0.30713 0.31183 0.31343 0.32456 0.32537 0.32601 0.32662 0.32724 0.32785 0.32854 0.32982 0.33217 0.33310 0.33542 0.33713 0.33770 0.33806 0.33861 0.33884 0.33975 0.34007 0.34034 0.34071 0.34143 0.34172 0.34204 0.34363 0.34673 0.34794 0.34847 0.35718 0.36544 0.37382 0.37955 0.39525 0.40543 0.44728 0.45684 0.47109 0.53459 0.57558 0.67241 RFO step: Lambda=-6.99614147D-08. 1 2 3 0.00197855 0.00000154 0.00000000 0.00000108 0.00000010 0.00000010 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 R39 R40 R41 R42 R43 R44 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 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 2.81092 2.68503 2.63023 2.55126 2.64291 2.93186 2.92130 2.08839 2.91456 2.09388 2.09387 2.76173 2.66703 2.08811 2.08669 2.08826 2.59202 2.07807 2.87550 2.86669 2.05447 2.97076 2.09134 2.09635 2.09125 2.08760 2.08733 2.05392 2.86248 2.09523 2.08910 2.09065 2.08633 2.09561 2.57937 2.08304 2.87530 2.86930 2.09468 2.08665 2.09639 2.08126 2.09452 2.09492 2.22444 2.18693 1.87072 1.83289 1.93831 1.92964 1.85526 1.95908 1.89190 1.88547 1.98101 1.90315 1.87942 1.91813 1.91932 1.85847 2.14298 1.82044 2.31874 1.94379 1.93336 1.92144 1.88720 1.88271 1.89375 2.22408 2.02715 2.03194 2.09693 2.16037 2.02548 1.95611 2.15125 2.17581 1.97126 1.92941 1.91325 1.89222 1.88596 1.86840 1.94052 1.93659 1.93824 1.87985 1.88255 1.88364 1.94461 2.10810 2.22925 1.96842 1.88017 1.90465 1.90247 1.94597 1.85771 1.93529 1.95548 1.93892 1.89646 1.86081 1.87319 2.23719 1.99918 2.04659 2.10834 2.17540 1.99944 1.93871 1.95326 1.93777 1.88509 1.85663 1.88866 1.97495 1.93238 1.92716 1.88854 1.87484 1.86146 -2.04519 2.05130 0.00916 1.15344 -1.03326 -3.07539 0.08795 -3.09669 -3.10236 -0.00382 3.09997 -0.03511 0.00577 -3.12932 -0.00508 3.12990 0.00250 3.09477 1.04800 -1.09652 -3.10635 -3.06508 1.07358 -0.93625 -0.98394 -3.12847 1.14488 1.15979 -0.94130 -3.03589 -1.01511 -3.11620 1.07239 -3.10001 1.08208 -1.01251 1.05464 -3.13674 -1.04167 -3.09228 -1.00048 1.09459 -1.05184 1.03997 3.13504 -2.67459 0.47300 0.52393 -2.61167 0.00086 -3.08715 3.09308 0.00507 -3.13726 0.03621 -0.00167 -3.11139 -1.74108 0.38247 2.43812 1.37102 -2.78861 -0.73296 2.57596 0.45375 -1.64123 -0.53495 -2.65716 1.53105 1.31144 -2.87153 -0.86141 -0.83295 1.26727 -3.00580 -2.85226 -0.75204 1.25807 -1.82938 1.28866 2.36643 -0.79872 0.32066 -2.84448 3.13050 -0.01138 0.01301 -3.12887 2.10684 -0.00168 -2.11410 -1.03449 3.14017 1.02775 -0.00848 -2.13205 2.09360 3.13284 1.00927 -1.04826 0.00002 -0.00003 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00004 -0.00002 -0.00001 0.00000 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00007 0.00000 -0.00003 -0.00002 -0.00001 -0.00005 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00004 0.00000 -0.00003 -0.00005 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00004 0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00004 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00006 0.00002 0.00002 0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 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-0.00005 -0.00002 0.00002 -0.00004 0.00006 -0.00003 -0.00006 -0.00001 -0.00003 -0.00008 -0.00002 -0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00023 -0.00023 0.00001 0.00003 -0.00008 0.00000 -0.00001 0.00008 0.00002 -0.00002 -0.00005 -0.00003 0.00015 -0.00006 0.00005 -0.00006 -0.00012 -0.00002 0.00017 0.00007 -0.00009 -0.00001 -0.00002 0.00005 0.00000 0.00001 0.00005 -0.00007 -0.00003 -0.00004 0.00007 -0.00003 -0.00004 0.00007 -0.00011 0.00007 0.00004 0.00006 -0.00005 0.00000 0.00006 0.00002 -0.00001 -0.00002 0.00002 -0.00007 0.00000 -0.00001 -0.00001 -0.00004 0.00001 -0.00008 0.00003 0.00005 0.00004 0.00004 -0.00004 0.00010 -0.00008 0.00012 -0.00014 0.00001 -0.00006 0.00005 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00004 -0.00008 -0.00007 0.00002 -0.00003 0.00015 0.00002 0.00070 0.00065 0.00067 0.00038 0.00033 0.00035 -0.00067 -0.00017 -0.00041 0.00010 0.00036 0.00018 0.00009 -0.00009 -0.00024 -0.00005 0.00030 -0.00010 -0.00019 -0.00006 -0.00005 -0.00019 -0.00005 -0.00004 -0.00014 -0.00001 0.00000 0.00061 0.00064 0.00071 0.00065 0.00069 0.00075 0.00059 0.00062 0.00069 0.00031 0.00033 0.00025 0.00019 0.00021 0.00012 0.00011 0.00014 0.00005 -0.00107 -0.00129 -0.00174 -0.00195 -0.00025 0.00018 0.00032 0.00075 -0.00029 -0.00015 -0.00007 0.00007 0.00020 0.00026 0.00032 0.00007 0.00013 0.00019 0.00240 0.00251 0.00264 0.00253 0.00264 0.00278 -0.00023 -0.00021 -0.00020 -0.00029 -0.00028 -0.00026 -0.00029 -0.00028 -0.00026 0.00053 0.00059 0.00052 0.00058 0.00042 0.00048 0.00004 0.00002 -0.00002 -0.00004 0.00000 -0.00002 0.00003 0.00002 0.00001 0.00005 -0.00032 -0.00017 -0.00017 -0.00034 -0.00019 -0.00019 2.81099 2.68504 2.63027 2.55125 2.64286 2.93182 2.92132 2.08846 2.91450 2.09387 2.09387 2.76161 2.66708 2.08809 2.08668 2.08824 2.59200 2.07804 2.87542 2.86666 2.05444 2.97075 2.09136 2.09634 2.09123 2.08759 2.08734 2.05389 2.86243 2.09521 2.08913 2.09061 2.08639 2.09558 2.57931 2.08303 2.87526 2.86923 2.09466 2.08664 2.09638 2.08128 2.09453 2.09490 2.22467 2.18670 1.87073 1.83293 1.93822 1.92964 1.85525 1.95916 1.89192 1.88546 1.98096 1.90311 1.87957 1.91807 1.91937 1.85841 2.14286 1.82042 2.31890 1.94386 1.93327 1.92143 1.88718 1.88276 1.89375 2.22409 2.02721 2.03187 2.09691 2.16032 2.02554 1.95608 2.15121 2.17587 1.97115 1.92948 1.91329 1.89228 1.88591 1.86839 1.94058 1.93661 1.93824 1.87983 1.88257 1.88356 1.94461 2.10809 2.22924 1.96838 1.88018 1.90456 1.90250 1.94602 1.85775 1.93532 1.95543 1.93902 1.89637 1.86093 1.87305 2.23721 1.99912 2.04663 2.10833 2.17540 1.99946 1.93871 1.95326 1.93778 1.88510 1.85666 1.88862 1.97487 1.93231 1.92718 1.88851 1.87498 1.86149 -2.04449 2.05194 0.00983 1.15382 -1.03293 -3.07504 0.08728 -3.09686 -3.10277 -0.00372 3.10033 -0.03493 0.00586 -3.12941 -0.00532 3.12985 0.00280 3.09467 1.04781 -1.09658 -3.10640 -3.06527 1.07352 -0.93630 -0.98409 -3.12848 1.14488 1.16040 -0.94066 -3.03518 -1.01446 -3.11551 1.07314 -3.09942 1.08271 -1.01182 1.05495 -3.13641 -1.04142 -3.09209 -1.00027 1.09471 -1.05172 1.04010 3.13509 -2.67566 0.47171 0.52219 -2.61362 0.00061 -3.08697 3.09340 0.00582 -3.13755 0.03606 -0.00175 -3.11132 -1.74088 0.38274 2.43844 1.37109 -2.78848 -0.73277 2.57835 0.45626 -1.63859 -0.53242 -2.65452 1.53382 1.31121 -2.87174 -0.86161 -0.83324 1.26699 -3.00607 -2.85255 -0.75232 1.25781 -1.82885 1.28925 2.36695 -0.79814 0.32108 -2.84400 3.13054 -0.01136 0.01299 -3.12892 2.10684 -0.00169 -2.11407 -1.03447 3.14018 1.02781 -0.00880 -2.13223 2.09344 3.13249 1.00907 -1.04845 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000014 0.006885 0.001978 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.177620e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 10 10 10 11 11 11 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 18 3 5 9 9 12 4 6 19 11 20 21 7 12 22 23 24 8 25 10 14 28 13 26 27 29 30 31 32 15 33 34 35 36 37 16 38 17 18 39 40 41 42 43 44 1.4875 1.4209 1.3919 1.3501 1.3986 1.5515 1.5459 1.1051 1.5423 1.108 1.108 1.4614 1.4113 1.105 1.1042 1.1051 1.3716 1.0997 1.5217 1.517 1.0872 1.5721 1.1067 1.1093 1.1066 1.1047 1.1046 1.0869 1.5148 1.1087 1.1055 1.1063 1.104 1.1089 1.3649 1.1023 1.5215 1.5184 1.1085 1.1042 1.1094 1.1014 1.1084 1.1086 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 3 3 5 9 1 1 1 4 4 6 3 3 3 11 11 20 1 1 7 3 3 3 22 22 23 5 5 8 7 7 10 1 1 2 8 8 8 13 13 26 4 4 4 29 29 30 2 2 5 10 10 10 15 15 33 8 8 8 35 35 36 13 13 16 15 15 17 16 16 16 39 39 40 16 16 16 42 42 43 1 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 5 9 9 12 4 6 19 6 19 19 11 20 21 20 21 21 7 12 12 22 23 24 23 24 24 8 25 25 10 14 14 2 28 28 13 26 27 26 27 27 29 30 31 30 31 31 5 32 32 15 33 34 33 34 34 35 36 37 36 37 37 16 38 38 17 18 18 39 40 41 40 41 41 42 43 44 43 44 44 127.4509 125.3018 107.1841 105.017 111.0567 110.5601 106.2985 112.2471 108.3981 108.0297 113.5033 109.0423 107.6826 109.9005 109.9689 106.4823 122.7837 104.3035 132.8537 111.3707 110.7733 110.0903 108.1286 107.8715 108.5039 127.4301 116.1473 116.4217 120.1454 123.78 116.0513 112.0767 123.2577 124.6644 112.9447 110.5468 109.6214 108.4163 108.0577 107.0512 111.1838 110.9587 111.0531 107.7073 107.8619 107.9246 111.4177 120.785 127.7267 112.7824 107.7259 109.1284 109.0036 111.4958 106.4389 110.8838 112.0405 111.0917 108.6589 106.6165 107.3257 128.1817 114.5447 117.2609 120.799 124.6413 114.5597 111.0796 111.9135 111.026 108.0079 106.3773 108.212 113.1561 110.7174 110.4179 108.2053 107.4201 106.6541 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 5 5 5 9 9 9 3 3 9 9 3 3 5 5 12 12 9 9 1 1 1 6 6 6 19 19 19 1 1 1 4 4 4 19 19 19 3 3 3 20 20 20 21 21 21 1 1 12 12 1 1 7 7 5 5 25 25 7 7 7 14 14 14 7 7 7 10 10 10 8 8 8 26 26 26 27 27 27 10 10 33 33 34 34 13 13 38 38 15 15 15 18 18 18 15 15 15 17 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 3 3 3 3 3 3 5 5 5 5 9 9 9 9 9 9 12 12 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 7 7 7 7 12 12 12 12 8 8 8 8 10 10 10 10 10 10 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 4 6 19 4 6 19 7 12 7 12 2 28 2 28 1 28 5 32 11 20 21 11 20 21 11 20 21 22 23 24 22 23 24 22 23 24 29 30 31 29 30 31 29 30 31 8 25 8 25 2 32 2 32 10 14 10 14 13 26 27 13 26 27 35 36 37 35 36 37 15 33 34 15 33 34 15 33 34 16 38 16 38 16 38 17 18 17 18 39 40 41 39 40 41 42 43 44 42 43 -117.1808 117.5306 0.5251 66.0873 -59.2013 -176.2068 5.0393 -177.4275 -177.7521 -0.2189 177.6154 -2.0118 0.3306 -179.2966 -0.2911 179.3299 0.1434 177.3172 60.0462 -62.8262 -177.981 -175.6161 61.5114 -53.6433 -56.3758 -179.2483 65.597 66.4512 -53.9326 -173.9439 -58.1613 -178.5451 61.4436 -177.6172 61.9989 -58.0124 60.4265 -179.722 -59.6833 -177.1748 -57.3234 62.7153 -60.2657 59.5857 179.6244 -153.2425 27.101 30.0188 -149.6377 0.0494 -176.8805 177.2202 0.2903 -179.7516 2.0747 -0.096 -178.2696 -99.7567 21.9142 139.694 78.5537 -159.7754 -41.9956 147.5916 25.9979 -94.0354 -30.6505 -152.2442 87.7225 75.1401 -164.5263 -49.3552 -47.7246 72.609 -172.2199 -163.4225 -43.0889 72.0822 -104.8157 73.8349 135.5864 -45.763 18.3725 -162.9769 179.3643 -0.6521 0.7452 -179.2713 120.7131 -0.0961 -121.129 -59.272 179.9188 58.8859 -0.486 -122.1577 119.9547 179.4984 57.8267 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 220.18459999999993 AuxInfo=1/0/N:11,17,18,14,6,4,13,15,10,7,12,9,16,8,3,5,2,1/E:(2,3)/CRV:8.3,10.3,11.3,12.3,13.3,14.3,16.3,17.2/rA:44NN2CCC3CC3C3C3CCC3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s1;s3;s5;s7;s1s2;s8;s4;s2s5;s10;s8;s13;s15;s16;s16;s3;s4;s4;s6;s6;s6;s7;s10;s10;s9;s11;s11;s11;s12;s13;s13;s14;s14;s14;s15;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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-4.0012 -2.7088 17.5911 -31.0437 48.0877 -22.9765 12.4060 35.7134 -3.2177 -0.8995 10.2203 7.8536 -3702.4647 -2422.4009 -911.6618 100.3137 -240.9421 183.2696 18.0824 -165.2163 23.6164 -903.4037 -705.6230 -563.3470 -34.5082 -47.3659 38.8828 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 0 0 0 0 0 220.18459999999993 AuxInfo=1/0/N:11,17,18,14,6,4,13,15,10,7,12,9,16,8,3,5,2,1/E:(2,3)/CRV:8.3,10.3,11.3,12.3,13.3,14.3,16.3,17.2/rA:44NN2CCC3CC3C3C3CCC3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s1;s3;s5;s7;s1s2;s8;s4;s2s5;s10;s8;s13;s15;s16;s16;s3;s4;s4;s6;s6;s6;s7;s10;s10;s9;s11;s11;s11;s12;s13;s13;s14;s14;s14;s15;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.274305 0.000000 1.487473 3.699339 0.000000 2.505591 4.390645 1.551476 0.000000 1.420857 2.321510 2.608017 3.649997 0.000000 2.493480 4.316611 1.545888 2.571561 3.640612 0.000000 2.530490 3.759347 3.118854 4.151944 1.461445 4.214321 0.000000 3.785216 4.615127 4.408605 5.508322 2.540463 5.331970 1.371639 0.000000 1.391859 1.350066 2.557869 3.189280 2.263771 3.120450 3.664026 4.786182 0.000000 5.006825 6.091500 5.311697 6.295477 3.908630 6.232743 2.508613 1.521651 6.148943 0.000000 3.043377 4.672916 2.587352 1.542320 3.734090 3.956736 4.006881 5.313847 3.772771 5.969040 0.000000 2.236412 1.398570 3.693485 4.586226 1.411330 4.539076 2.633120 3.301571 2.181087 4.791787 4.633187 0.000000 5.702334 6.959125 5.775080 6.916995 4.787719 6.368939 3.472159 2.579124 6.891661 1.572056 6.862050 5.746945 0.000000 4.447397 4.593211 5.362560 6.567519 3.105279 6.096629 2.548816 1.516985 5.116677 2.577632 6.473161 3.259973 3.318759 0.000000 5.356391 6.996124 5.060890 6.182770 4.795465 5.467349 3.586745 3.237706 6.642471 2.571006 6.339838 5.973942 1.514758 4.236593 0.000000 5.041761 6.720471 4.632238 5.902683 4.733773 4.664927 3.850390 3.757636 6.247151 3.584952 6.389646 5.889913 2.591085 4.575220 1.364944 0.000000 5.382621 7.317379 4.570446 5.660122 5.456140 4.325880 4.749583 4.989157 6.586431 4.849371 6.345643 6.704050 3.965692 5.935834 2.510963 1.521541 0.000000 4.988573 6.278472 4.880885 6.344452 4.625631 4.670562 4.056953 3.849997 5.964914 4.089554 6.987640 5.516621 3.164972 4.182369 2.554345 1.518369 2.557540 0.000000 2.087236 4.345965 1.105130 2.170414 2.662484 2.160698 2.607823 3.802020 3.404424 4.467034 2.790073 3.988372 4.848499 4.955228 4.059413 3.763349 3.750030 4.271506 0.000000 2.772343 4.195534 2.180955 1.108031 4.071632 2.820628 4.869564 6.235426 2.943828 7.173177 2.184008 4.721833 7.829790 7.134742 7.141467 6.768405 6.523534 7.037567 3.083647 0.000000 3.440758 5.431426 2.163128 1.108027 4.560841 2.736435 4.864006 6.166395 4.182499 6.774837 2.184883 5.600547 7.225398 7.319457 6.296312 5.954630 5.438499 6.547067 2.510534 1.775420 0.000000 2.821148 4.190891 2.203559 2.827166 4.123768 1.104981 4.971326 6.125481 2.939315 7.154782 4.292432 4.746168 7.369746 6.752784 6.535839 5.710475 5.374300 5.566133 3.093670 2.625953 3.065154 0.000000 2.713612 4.306972 2.195437 3.530917 3.548236 1.104227 4.052009 4.964217 3.338099 5.893327 4.774273 4.385457 5.861253 5.554117 5.012041 4.061462 3.890805 3.787917 2.519516 3.819460 3.763681 1.788743 0.000000 3.447239 5.395633 2.187358 2.833520 4.538040 1.105061 4.873994 5.955959 4.170606 6.647329 4.243485 5.558796 6.631774 6.855839 5.526500 4.676547 3.986940 4.907244 2.483463 3.206769 2.542995 1.786504 1.793044 0.000000 2.770440 4.447463 2.855315 3.663248 2.182093 4.083377 1.099668 2.105473 4.074978 2.645923 3.394503 3.500263 3.532142 3.515087 3.343669 3.714399 4.370459 4.303972 2.088384 4.555461 4.219404 4.940383 4.120555 4.537081 0.000000 5.018084 6.349605 5.120761 5.882935 4.087117 6.181797 2.637114 2.173077 6.251274 1.106692 5.392549 5.126638 2.189837 3.495577 2.715021 3.831624 4.839943 4.652776 4.198374 6.837062 6.279879 7.131634 6.023146 6.487076 2.329294 0.000000 5.851591 6.655952 6.299536 7.232173 4.627512 7.267763 3.325813 2.163273 6.890894 1.109341 6.774077 5.287952 2.187043 2.718111 3.485508 4.557571 5.877784 4.947067 5.505262 8.076181 7.766615 8.150300 6.912718 7.728500 3.574597 1.781963 0.000000 2.186075 2.162007 2.864167 3.180853 3.306781 3.089802 4.650669 5.819639 1.087179 7.141378 4.004447 3.236127 7.812190 6.176311 7.425851 6.915017 7.056990 6.633997 3.892365 2.591730 4.068320 2.541814 3.493371 4.065885 4.934100 7.188056 7.926355 0.000000 3.436018 5.252931 2.863271 2.199306 3.837099 4.269570 3.688719 4.881832 4.441139 5.283122 1.106643 4.931352 6.148504 6.198378 5.613515 5.830095 5.811888 6.620303 2.616271 3.110827 2.543345 4.840659 4.970848 4.427479 2.847479 4.574131 6.092381 4.834586 0.000000 4.044927 5.480478 3.543744 2.195001 4.785872 4.761564 5.080264 6.362876 4.578866 6.951958 1.104711 5.572419 7.868575 7.525039 7.319137 7.390532 7.236576 8.045313 3.805760 2.519259 2.534615 4.959622 5.678775 4.928613 4.436437 6.295973 7.716288 4.632241 1.785697 0.000000 2.728196 3.922803 2.854612 2.196087 3.194597 4.308344 3.654374 4.928468 3.267204 5.750842 1.104567 3.859447 6.817316 5.936477 6.521346 6.633806 6.820273 7.075977 3.147522 2.555110 3.108867 4.562551 4.991547 4.831161 3.290081 5.283628 6.447541 3.656585 1.787339 1.786489 0.000000 3.300107 2.166413 4.728427 5.606744 2.247316 5.579094 3.077659 3.335380 3.211873 4.795821 5.496812 1.086888 5.837517 2.900912 6.325230 6.374963 7.361367 5.928715 4.908734 5.763096 6.623969 5.807162 5.337327 6.588614 4.054663 5.259480 5.071947 4.225332 5.711755 6.409019 4.641030 0.000000 6.741584 8.000942 6.759501 7.812846 5.810161 7.381430 4.438060 3.492215 7.951101 2.182214 7.652606 6.752456 1.108750 4.156422 2.148858 3.354538 4.591729 4.047731 5.781941 8.770249 8.061589 8.406629 6.904617 7.566978 4.393608 2.580549 2.383086 8.876586 6.845633 8.606839 7.638461 6.773192 0.000000 5.889511 6.892077 6.121505 7.406922 4.914900 6.557932 3.790140 2.745204 6.949523 2.198291 7.480041 5.688088 1.105506 2.968285 2.178044 2.784236 4.287009 2.801918 5.310831 8.232273 7.780836 7.496744 5.892335 6.914130 4.122455 3.095649 2.591448 7.882185 6.880471 8.532789 7.353016 5.683099 1.773476 0.000000 5.363012 5.588940 6.146364 7.426895 4.091983 6.738779 3.392383 2.172953 6.075817 2.675911 7.393051 4.303249 2.973249 1.106326 4.084945 4.461323 5.932465 3.973761 5.640987 8.044411 8.094719 7.454720 6.080523 7.419039 4.236655 3.751724 2.649194 7.107842 7.034189 8.458179 6.935266 3.931106 3.677769 2.336049 0.000000 4.004542 3.868250 5.051485 6.339524 2.785145 5.610186 2.739888 2.185664 4.464872 3.485661 6.445540 2.679913 4.049974 1.104038 4.710035 4.738780 5.997981 4.070418 4.840534 6.772057 7.135818 6.143416 4.995018 6.467152 3.808108 4.334736 3.787018 5.484541 6.340387 7.509210 5.884669 2.383537 4.993902 3.587309 1.795664 0.000000 4.959754 4.758539 6.013116 7.069994 3.549294 6.888557 3.116360 2.177560 5.482680 3.083126 6.783992 3.405116 4.094215 1.108948 5.147381 5.616450 6.965975 5.289276 5.671127 7.583911 7.902309 7.473019 6.437283 7.695495 4.059820 3.896104 2.884822 6.563378 6.540890 7.774183 6.109169 2.743413 4.778607 3.826061 1.776345 1.782661 0.000000 5.762805 7.580236 5.268540 6.168642 5.314387 5.776026 4.047633 3.868573 7.118396 2.993427 6.203504 6.588636 2.212861 5.059851 1.102295 2.111029 2.669073 3.526684 4.186828 7.204588 6.149128 6.872850 5.502151 5.679982 3.515052 2.724032 3.864803 7.853649 5.349062 7.087947 6.514180 6.993176 2.466552 3.112796 4.992290 5.604095 5.873248 0.000000 6.297497 8.142375 5.492706 6.599509 6.396038 5.015476 5.745272 5.882621 7.420417 5.708760 7.384774 7.573982 4.625087 6.680500 3.246961 2.181047 1.108458 2.833096 4.763490 7.400470 6.316852 5.987378 4.478180 4.602036 5.444684 5.790181 6.679405 7.834629 6.885690 8.256309 7.874695 8.209336 5.146263 4.789348 6.547923 6.692134 7.747029 3.450757 0.000000 5.787214 7.858019 4.838485 5.690276 5.874103 4.800382 5.032003 5.313696 7.073114 4.951316 6.213278 7.209645 4.148859 6.443715 2.636686 2.188244 1.104209 3.516241 3.910984 6.646030 5.343523 5.872187 4.586999 4.328289 4.433716 4.711522 5.963199 7.536728 5.544473 7.014430 6.795351 7.875118 4.602867 4.709923 6.476631 6.641252 7.403140 2.318206 1.790176 0.000000 4.696079 6.679567 3.758977 4.848500 5.023411 3.304386 4.589100 5.096022 5.822601 5.251644 5.733706 6.250665 4.621803 6.034460 3.249382 2.181057 1.109363 2.829737 3.109644 5.626148 4.602376 4.324742 2.932197 2.907473 4.224116 5.217899 6.333322 6.176608 5.359567 6.606548 6.244563 7.025886 5.392277 4.899876 6.196732 5.933005 7.054904 3.448504 1.775616 1.793224 0.000000 5.162494 6.146177 5.342298 6.823921 4.513939 5.327448 3.885298 3.352204 6.069118 3.624620 7.311387 5.231857 2.761361 3.376846 2.729596 2.198552 3.524146 1.101358 4.750942 7.497925 7.168180 6.171940 4.439307 5.721884 4.344764 4.406052 4.313977 6.856807 6.939167 8.400429 7.245523 5.449742 3.653066 2.082122 2.995374 3.332526 4.465408 3.820633 3.846509 4.369755 3.847991 0.000000 5.940455 7.179241 5.748239 7.201158 5.671241 5.306965 5.163479 4.919900 6.842290 5.062159 7.951804 6.501165 3.943860 5.129280 3.285056 2.173621 2.815716 1.108373 5.185869 7.857807 7.310029 6.146645 4.365946 5.425476 5.385524 5.633778 5.856210 7.427568 7.595251 8.987114 8.095916 6.902359 4.661739 3.481494 4.782154 4.970485 6.230036 4.174599 2.638846 3.830798 3.170707 1.790039 0.000000 4.203140 5.459761 4.127940 5.643163 4.047723 3.751548 3.815138 3.918493 5.066387 4.511002 6.441922 4.883483 3.913664 4.226805 3.270065 2.169988 2.828155 1.108584 3.724230 6.221325 5.898657 4.563663 2.784198 4.110268 4.129209 5.016432 5.426704 5.658115 6.235993 7.495067 6.512231 5.424769 4.905716 3.606045 4.260917 3.867278 5.316959 4.157205 3.199578 3.837295 2.648403 1.781290 1.778127 0.000000 0.4895125 0.2874556 0.2327763 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= 229 229 230 230 231 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 12880 NPrTT= 64002 LenC2= 11872 LenP2D= 37756. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.53D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 228 229 229 229 229 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -733.309004780344 -733.428241086517 -0.119236306173 -733.677972960123 -0.249731873606 -733.159344430159 0.518628529964 -733.681598555892 -0.522254125733 -733.742074156212 -0.060475600320 -733.742344676770 -0.000270520558 -733.742408114114 -0.000063437344 -733.742420474242 -0.000012360128 -733.742616416288 -0.000195942046 -733.742616820463 -0.000000404175 -733.742616697354 0.000000123109 -733.742616943726 -0.000000246372 -733.742616949897 -0.000000006171 -733.742616950744 -0.000000000847 -733.742616950840 -0.000000000096 -733.742616950840 0.000000000000 -733.742616951 17 7.304525513000e+02 -4.490538439408e+03 1.632393468030e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777352. IVT= 182894 IEndB= 182894 NGot= 402653184 MDV= 37200385 LenX= 37200385 LenY= 37146120 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.63431743e+00 7.92265514e-01 2.68671597e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009216487 -0.001913326 0.000319532 -0.008707727 0.003989582 -0.004328137 0.004677577 0.000302048 -0.001010387 0.001395022 0.003998776 -0.000259537 -0.004987779 0.001264193 -0.004713616 0.003117892 -0.002113216 -0.006671988 -0.008229627 0.017939988 0.005392543 0.009544966 -0.013234566 0.006666951 0.014872684 -0.013565006 0.010166580 -0.003529307 -0.008435454 0.012006581 -0.004674490 -0.001213873 0.006740165 0.001121513 0.013949551 -0.005223861 0.011941329 -0.007201448 -0.005433757 -0.006136856 -0.001780024 -0.011673911 0.004306123 -0.014240414 0.005557480 -0.000238637 0.016074375 0.000102879 0.003564318 0.005650375 0.005301796 -0.004677729 -0.007764868 -0.010652317 -0.013581943 0.002887028 -0.003398579 0.000552910 -0.001817220 -0.001910216 0.001711962 -0.000657534 -0.000758673 -0.005670139 0.002711890 0.000392048 0.001232598 -0.003573648 -0.001930853 0.004129662 0.004472350 0.001854076 0.004920800 -0.001227543 0.003419429 0.001176686 0.001819660 -0.001692900 -0.000252063 -0.000532037 -0.002083621 -0.003473738 0.005512013 -0.003384540 0.007170801 -0.000599674 0.000716369 -0.001803939 0.003820321 0.004049489 -0.002483890 -0.003306724 -0.000363489 -0.001946668 -0.008943299 0.002399497 -0.000816106 -0.000041325 0.000976907 -0.001239369 0.000813925 0.000994825 0.006191017 -0.002984345 -0.000272410 -0.002280052 0.001000999 -0.000519285 -0.001328066 -0.005169860 0.001608753 0.001946365 0.005314225 0.005979325 0.002610401 0.003677447 -0.004587830 0.001401404 -0.001020152 0.004913624 -0.004827039 0.004888530 -0.002234906 -0.000872818 -0.001829090 -0.001391012 0.003313995 -0.002558317 -0.004299654 0.000074443 0.005635687 -0.000763368 0.017939988 0.005673226 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -733.753409932093 -733.753452478100 -0.000042546007 -733.753881336455 -0.000428858355 -733.753879598512 0.000001737943 -733.753882413304 -0.000002814792 -733.753882467528 -0.000000054223 -733.753882511188 -0.000000043660 -733.753882513820 -0.000000002632 -733.753882514011 -0.000000000191 -733.753882514053 -0.000000000042 -733.753882514059 -0.000000000006 -733.753882514 11 7.298168549500e+02 -4.410296606820e+03 1.592665369871e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777352. IVT= 182894 IEndB= 182894 NGot= 402653184 MDV= 37200385 LenX= 37200385 LenY= 37146120 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.045934 -13.973730 -9.953582 -9.936295 -9.930675 -9.909108 -9.907074 -9.906407 -9.900449 -9.899415 -9.898304 -9.898190 -9.897936 -9.889518 -9.889483 -9.888086 -9.886723 -9.886565 -0.923324 -0.806646 -0.748622 -0.730587 -0.720261 -0.688611 -0.668553 -0.658879 -0.622145 -0.618396 -0.606362 -0.590290 -0.557552 -0.553618 -0.529301 -0.498455 -0.471091 -0.461868 -0.446081 -0.423243 -0.417878 -0.408743 -0.405214 -0.392530 -0.386770 -0.385390 -0.380197 -0.377971 -0.372653 -0.361336 -0.352566 -0.347144 -0.343272 -0.337696 -0.335117 -0.333735 -0.323649 -0.321261 -0.315165 -0.308434 -0.305621 -0.303868 -0.298526 -0.287420 -0.280314 -0.245469 -0.221256 -0.201479 -0.199604 -0.172612 -0.041077 -0.007385 0.007415 0.048083 0.054163 0.072678 0.079503 0.090085 0.097118 0.098096 0.106430 0.110393 0.113557 0.115730 0.119881 0.120105 0.129347 0.132534 0.142024 0.144229 0.147378 0.153907 0.158762 0.160605 0.163930 0.165790 0.171198 0.173401 0.177329 0.179976 0.181791 0.188285 0.192623 0.199202 0.199767 0.204350 0.210439 0.213416 0.219162 0.220968 0.226208 0.234430 0.246109 0.255818 0.259226 0.267651 0.274035 0.281560 0.284613 0.288035 0.305213 0.308187 0.310041 0.321944 0.324755 0.328296 0.334261 0.338655 0.343852 0.348515 0.356668 0.363839 0.372443 0.376708 0.379931 0.383263 0.385675 0.401409 0.406211 0.422082 0.425041 0.431250 0.435908 0.438604 0.442588 0.455338 0.464838 0.478467 0.486272 0.488555 0.497736 0.509205 0.525025 0.527810 0.532474 0.544325 0.556075 0.562215 0.571670 0.596685 0.616918 0.624913 0.635097 0.649596 0.667910 0.687279 0.694169 0.737807 0.749654 0.761715 0.815931 0.824359 0.838053 0.856016 0.878771 0.885131 0.902985 0.936452 0.945971 0.958277 0.970452 0.978990 0.984793 1.005610 1.011116 1.031316 1.038704 1.053436 1.058255 1.075730 1.083339 1.093104 1.101443 1.105285 1.116085 1.131082 1.132856 1.149920 1.164605 1.177900 1.179454 1.185690 1.206813 1.225992 1.248622 1.249662 1.275039 1.287545 1.321759 1.339371 1.345904 1.376317 1.398439 1.428959 1.499077 1.541893 22.372928 22.409838 22.479234 22.504454 22.567646 22.599900 22.606064 22.625868 22.632475 22.636645 22.649461 22.660796 22.671552 22.677296 22.745280 22.777450 31.510052 31.566028 22.044894 22.047540 15.959664 15.954960 15.955846 15.956889 15.958081 15.958066 15.954285 15.956312 15.958230 15.957023 15.954325 15.956040 15.956528 15.957409 15.956113 15.955748 1.790970 1.877915 1.424648 1.505199 1.565440 1.505292 1.408865 1.548892 1.350656 1.452378 1.524145 1.501935 1.399833 1.476865 1.479749 1.454514 1.344943 1.201719 1.313046 1.069887 1.052178 1.181606 1.095744 1.094374 1.050841 1.001054 1.131401 1.118320 1.002703 1.270474 1.268064 1.138375 1.182292 1.023302 1.094274 1.159980 1.180027 1.188241 1.245738 1.264511 1.227896 1.232944 1.180948 1.361938 1.279668 1.280533 1.606154 1.518218 1.570553 1.311236 1.532275 1.419648 1.761496 1.334904 1.246433 1.053254 1.113952 1.074244 1.199771 1.070598 1.255497 1.238448 1.086632 1.087758 1.151923 1.106544 1.016648 1.112756 1.096652 1.143542 1.153916 1.094575 1.058443 1.101020 1.151427 1.185037 1.135087 1.297277 1.158552 1.161853 1.169279 1.298117 1.315926 1.372293 1.248772 1.257878 1.051067 1.276619 1.062884 1.377756 1.390036 1.303378 1.334136 1.415867 1.650789 1.260855 1.579792 1.351031 1.516189 1.424362 1.386194 1.468421 1.365534 1.534038 1.550790 1.460023 1.927841 1.619397 2.106369 1.702584 2.040615 1.777550 1.832096 1.766418 1.907347 1.668427 1.973266 1.564916 1.715911 1.901102 1.904230 2.484773 2.122085 1.771931 2.023649 1.922124 2.235834 2.337024 1.907829 2.381783 2.574956 2.260740 2.125810 2.147952 2.056923 1.808354 2.293911 2.144332 2.357391 1.800700 2.578865 2.599228 2.118295 2.355048 1.960058 1.889264 2.366056 2.095884 2.137186 2.316093 2.618741 2.491839 2.726694 2.707992 2.765724 2.897703 2.936029 3.063518 2.980375 2.930422 2.972728 3.008004 3.032527 2.814792 2.959253 2.698199 2.870245 2.810236 2.711031 2.687034 2.783210 2.636507 2.708282 2.665323 2.671573 2.625576 2.726206 2.698893 2.665921 2.909340 2.694381 2.762871 2.649274 2.723356 2.735262 2.720026 2.721135 2.795900 2.637072 2.865085 2.681759 2.783633 2.756888 3.053368 3.678240 4.073082 57.412277 57.406252 57.411872 57.405338 57.409822 57.400526 57.405861 57.388990 57.385926 57.389831 57.374530 57.396730 57.387603 57.387802 57.396548 57.397720 80.070212 80.070346 7.298168549500D+02 PT11479S 2017-10-16T07:16:00.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.216809 -0.099291 -0.041403 -0.361391 0.324116 -0.729368 -0.422869 0.426429 -0.259662 -0.546235 -0.712521 -0.464325 -0.476281 -0.842975 -0.327528 0.440810 -0.848198 -0.850089 0.237862 0.215426 0.200326 0.220817 0.238568 0.218933 0.248198 0.221916 0.209370 0.263017 0.209873 0.224568 0.241820 0.270055 0.211633 0.221442 0.225702 0.252342 0.235124 0.236631 0.229148 0.232729 0.220808 0.256721 0.233161 0.231398 0.00000 -9.90911 -9.90707 -9.90641 -9.90045 -9.89942 -9.89830 -9.89819 -9.89794 -9.88952 -9.88948 -9.88809 -9.88672 -9.88656 -0.92332 -0.80665 -0.74862 -0.73059 -0.72026 -0.68861 -0.66855 -0.65888 -0.62215 -0.61840 -0.60636 -0.59029 -0.55755 -0.55362 -0.52930 -0.49845 -0.47109 -0.46187 -0.44608 -0.42324 -0.41788 -0.40874 -0.40521 -0.39253 -0.38677 -0.38539 -0.38020 -0.37797 -0.37265 -0.36134 -0.35257 -0.34714 -0.34327 -0.33770 -0.33512 -0.33374 -0.32365 -0.32126 -0.31517 -0.30843 -0.30562 -0.30387 -0.29853 -0.28742 -0.28031 -0.24547 -0.22126 -0.20148 -0.19960 -0.17261 -0.04108 -0.00738 0.00742 0.04808 0.05416 0.07268 0.07950 0.09008 0.09712 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6PZ 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 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 1 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.15926 0.83092 0.82917 0.74323 1.01687 0.97265 1.07881 0.16065 0.09401 0.33655 1.15986 0.83027 0.89108 0.77347 1.05069 0.91814 0.92607 0.28245 -0.03019 0.29481 1.17438 0.81412 0.73471 0.56841 0.88709 0.80385 0.89344 0.10579 0.03543 0.04669 1.17431 0.81425 0.72606 0.61924 0.90444 0.88408 0.86611 0.15201 0.14104 0.06773 1.17436 0.81408 0.75913 0.32548 0.91833 0.78886 0.87487 -0.01017 -0.15881 0.13136 1.17425 0.81429 0.72549 0.70319 0.92099 0.90747 0.88091 0.21332 0.19938 0.15369 1.17433 0.81398 0.74655 0.53326 0.86265 0.90811 0.86102 0.14884 0.13467 0.22216 1.17446 0.81399 0.75522 0.39284 0.84159 0.87762 0.82157 0.02193 -0.07275 -0.06236 1.17434 0.81429 0.77356 0.41822 0.81956 0.93374 0.83719 0.14635 0.14228 0.20669 1.17431 0.81416 0.72378 0.69055 0.85056 0.92212 0.88552 0.09345 0.21790 0.17413 1.17424 0.81437 0.72356 0.69275 0.91851 0.91330 0.87564 0.21511 0.20879 0.15217 1.17433 0.81413 0.75319 0.55157 0.83781 0.94235 0.83080 0.14258 0.19370 0.22059 1.17430 0.81419 0.72528 0.65111 0.86370 0.87849 0.91678 0.12190 0.13025 0.19024 1.17419 0.81428 0.72154 0.74656 0.92560 0.90066 0.90470 0.22796 0.22048 0.20099 1.17444 0.81408 0.74950 0.49642 0.78938 0.88232 0.91233 0.26682 0.08145 0.13508 1.17449 0.81411 0.75837 0.36779 0.76246 0.88104 0.89566 0.17735 -0.10843 -0.12692 1.17423 0.81429 0.72433 0.73648 0.91392 0.87807 0.92688 0.22315 0.15263 0.25876 1.17421 0.81428 0.72332 0.73648 0.91442 0.92640 0.88360 0.20212 0.23538 0.17913 0.51723 0.26133 0.51365 0.28188 0.51277 0.28604 0.51058 0.27042 0.50913 0.25992 0.50945 0.27679 0.51521 0.28088 0.51449 0.27095 0.51247 0.28225 0.51447 0.22504 0.51053 0.28736 0.51055 0.26920 0.50884 0.24882 0.51714 0.22075 0.51249 0.27855 0.51524 0.28000 0.51100 0.26975 0.50821 0.24064 0.50624 0.26185 0.51690 0.26909 0.50759 0.27239 0.51159 0.26162 0.50938 0.27079 0.51324 0.25362 0.50770 0.27536 0.50728 0.27407 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 40 41 42 43 44 N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.222129 -0.096626 -0.063900 -0.349275 0.382514 -0.692979 -0.405570 0.435896 -0.266226 -0.546471 -0.688436 -0.461057 -0.466229 -0.836967 -0.301836 0.404078 -0.802733 -0.789341 0.221439 0.204468 0.201193 0.218996 0.230952 0.213759 0.203900 0.214563 0.205272 0.260485 0.202111 0.220253 0.242345 0.262112 0.208956 0.204764 0.219247 0.251146 0.231916 0.214009 0.220026 0.226795 0.219834 0.233144 0.216945 0.218656 0.00000 1.40117161e+00 8.87644518e-01 6.33890276e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5614 2.2562 1.6112 4.5133 -127.2225 -99.0888 -113.7509 -7.0033 -6.2316 -1.7341 -13.8684 14.2652 -0.3968 -7.0033 -6.2316 -1.7341 -9.0647 -34.8449 62.7443 -27.9442 14.2489 44.1479 3.4273 -2.3336 14.0179 4.6965 -4158.8912 -2443.2348 -1078.3638 301.8879 -108.2254 338.2895 5.3151 -26.9246 -0.4604 -988.9130 -827.5906 -590.8738 -41.2599 18.6344 96.0015 0 -733.7538825 3.311E-9 1.885E-5 -10.3108158,10.6058581,-0.2950422,-5.2068074,-4.6330772,-1.2892949 C01 [X(C16H26N2)] 1.4011716 0.8876445 0.6338903 @ 0.000044171 -0.000067126 0.000055166 -0.000004284 -0.000004456 0.000064844 -0.000028816 0.000050728 -0.000020025 0.000023446 -0.000007083 -0.000001887 -0.000023946 -0.000013108 0.000024108 -0.000005409 0.000016774 -0.000012001 0.000019734 -0.000012821 -0.000003472 -0.000008511 0.000025346 -0.000013298 -0.000023810 0.000029812 -0.000063503 0.000007823 0.000019733 -0.000013158 0.000013830 0.000009714 -0.000020460 0.000005171 -0.000017940 -0.000062025 0.000007686 0.000022634 0.000017100 0.000002357 -0.000010460 0.000035640 -0.000021188 0.000006707 -0.000039834 0.000006328 -0.000025135 -0.000005517 0.000001275 -0.000014795 -0.000018525 -0.000030233 0.000029576 0.000019462 0.000031003 -0.000020984 0.000026417 0.000003453 0.000005748 0.000011777 -0.000016643 0.000008901 -0.000000515 0.000001745 -0.000005666 -0.000002862 -0.000007073 0.000000920 0.000002731 0.000001426 -0.000014443 -0.000002577 0.000008729 0.000000060 -0.000005837 -0.000002645 -0.000002073 0.000014729 0.000006712 0.000008972 -0.000008894 0.000015739 -0.000005597 0.000006329 -0.000004097 0.000003993 0.000001618 0.000006334 -0.000007559 -0.000004715 -0.000006435 0.000003666 -0.000002094 0.000005827 0.000014324 0.000011164 -0.000007235 0.000001592 0.000001712 -0.000013949 -0.000009975 -0.000006429 -0.000005119 0.000006037 0.000006053 -0.000001554 0.000000738 -0.000005675 -0.000008677 0.000015239 -0.000008726 -0.000007059 -0.000007536 0.000001142 -0.000001092 -0.000006439 0.000009600 -0.000008912 -0.000004399 -0.000008785 0.000010302 -0.000008375 -0.000000457 0.000012530 -0.000017638 0.000009920 0.000000556 -0.000008653 0.000006894 0.000000508 0.000011050 0.000004862 220.18459999999993 AuxInfo=1/0/N:11,17,18,14,6,4,13,15,10,7,12,9,16,8,3,5,2,1/E:(2,3)/CRV:8.3,10.3,11.3,12.3,13.3,14.3,16.3,17.2/rA:44NN2CCC3CC3C3C3CCC3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s1;s3;s5;s7;s1s2;s8;s4;s2s5;s10;s8;s13;s15;s16;s16;s3;s4;s4;s6;s6;s6;s7;s10;s10;s9;s11;s11;s11;s12;s13;s13;s14;s14;s14;s15;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000183098 EM64L-G09RevD.01 16-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C16H26N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 220.18459999999993 0 1 AuxInfo=1/0/N:11,17,18,14,6,4,13,15,10,7,12,9,16,8,3,5,2,1/E:(2,3)/CRV:8.3,10.3,11.3,12.3,13.3,14.3,16.3,17.2/rA:44NN2CCC3CC3C3C3CCC3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s1;s3;s5;s7;s1s2;s8;s4;s2s5;s10;s8;s13;s15;s16;s16;s3;s4;s4;s6;s6;s6;s7;s10;s10;s9;s11;s11;s11;s12;s13;s13;s14;s14;s14;s15;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26950.inp" -scrdir="/scratch/" chk=000183098-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 000183098 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000270 0.000063 0.083725 0.026091 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.012737e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1354.0605024388 232 536 232 68 68 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 44 44 44 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 0 0 0 0 0 220.18459999999993 AuxInfo=1/0/N:11,17,18,14,6,4,13,15,10,7,12,9,16,8,3,5,2,1/E:(2,3)/CRV:8.3,10.3,11.3,12.3,13.3,14.3,16.3,17.2/rA:44NN2CCC3CC3C3C3CCC3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s1;s3;s5;s7;s1s2;s8;s4;s2s5;s10;s8;s13;s15;s16;s16;s3;s4;s4;s6;s6;s6;s7;s10;s10;s9;s11;s11;s11;s12;s13;s13;s14;s14;s14;s15;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.274305 0.000000 1.487473 3.699339 0.000000 2.505591 4.390644 1.551476 0.000000 1.420857 2.321510 2.608017 3.649996 0.000000 2.493480 4.316611 1.545888 2.571561 3.640612 0.000000 2.530490 3.759346 3.118854 4.151944 1.461445 4.214321 0.000000 3.785216 4.615127 4.408605 5.508323 2.540463 5.331970 1.371640 0.000000 1.391859 1.350066 2.557869 3.189279 2.263771 3.120450 3.664026 4.786182 0.000000 5.006825 6.091500 5.311697 6.295478 3.908630 6.232743 2.508614 1.521651 6.148943 0.000000 3.043377 4.672916 2.587352 1.542320 3.734090 3.956736 4.006880 5.313847 3.772772 5.969041 0.000000 2.236413 1.398571 3.693485 4.586226 1.411330 4.539076 2.633119 3.301570 2.181088 4.791786 4.633188 0.000000 5.702335 6.959125 5.775080 6.916995 4.787720 6.368939 3.472160 2.579124 6.891662 1.572056 6.862051 5.746945 0.000000 4.447397 4.593212 5.362560 6.567519 3.105279 6.096628 2.548816 1.516985 5.116677 2.577631 6.473161 3.259973 3.318758 0.000000 5.356391 6.996124 5.060890 6.182771 4.795465 5.467349 3.586745 3.237706 6.642471 2.571006 6.339838 5.973941 1.514758 4.236593 0.000000 5.041761 6.720471 4.632238 5.902683 4.733773 4.664927 3.850391 3.757636 6.247151 3.584951 6.389646 5.889912 2.591085 4.575220 1.364945 0.000000 5.382621 7.317379 4.570446 5.660123 5.456140 4.325880 4.749584 4.989157 6.586431 4.849370 6.345643 6.704050 3.965692 5.935833 2.510963 1.521541 0.000000 4.988574 6.278473 4.880885 6.344452 4.625632 4.670562 4.056954 3.849997 5.964914 4.089553 6.987640 5.516621 3.164971 4.182369 2.554345 1.518369 2.557540 0.000000 2.087236 4.345965 1.105130 2.170415 2.662484 2.160698 2.607823 3.802020 3.404424 4.467034 2.790073 3.988372 4.848499 4.955228 4.059413 3.763348 3.750030 4.271505 0.000000 2.772342 4.195533 2.180955 1.108031 4.071631 2.820628 4.869564 6.235426 2.943828 7.173177 2.184008 4.721833 7.829790 7.134742 7.141467 6.768404 6.523534 7.037567 3.083647 0.000000 3.440758 5.431426 2.163128 1.108028 4.560841 2.736435 4.864006 6.166395 4.182500 6.774837 2.184882 5.600548 7.225399 7.319457 6.296312 5.954630 5.438500 6.547067 2.510534 1.775421 0.000000 2.821148 4.190891 2.203559 2.827165 4.123768 1.104981 4.971326 6.125481 2.939315 7.154782 4.292432 4.746169 7.369746 6.752784 6.535838 5.710474 5.374300 5.566133 3.093670 2.625953 3.065154 0.000000 2.713612 4.306972 2.195437 3.530917 3.548235 1.104227 4.052009 4.964216 3.338099 5.893326 4.774272 4.385457 5.861252 5.554116 5.012041 4.061462 3.890805 3.787917 2.519515 3.819460 3.763682 1.788743 0.000000 3.447239 5.395633 2.187358 2.833520 4.538040 1.105061 4.873994 5.955959 4.170606 6.647329 4.243485 5.558796 6.631774 6.855838 5.526500 4.676546 3.986941 4.907244 2.483463 3.206769 2.542995 1.786504 1.793044 0.000000 2.770441 4.447463 2.855314 3.663249 2.182093 4.083377 1.099667 2.105473 4.074978 2.645923 3.394503 3.500263 3.532143 3.515086 3.343669 3.714399 4.370460 4.303972 2.088384 4.555461 4.219404 4.940383 4.120555 4.537082 0.000000 5.018085 6.349606 5.120761 5.882935 4.087117 6.181797 2.637114 2.173077 6.251274 1.106692 5.392549 5.126638 2.189837 3.495577 2.715020 3.831624 4.839943 4.652776 4.198374 6.837062 6.279879 7.131634 6.023146 6.487076 2.329294 0.000000 5.851591 6.655952 6.299536 7.232173 4.627512 7.267763 3.325814 2.163273 6.890894 1.109341 6.774077 5.287952 2.187043 2.718111 3.485508 4.557570 5.877783 4.947067 5.505262 8.076181 7.766615 8.150299 6.912717 7.728500 3.574597 1.781963 0.000000 2.186075 2.162007 2.864168 3.180853 3.306782 3.089802 4.650670 5.819639 1.087180 7.141378 4.004447 3.236128 7.812191 6.176311 7.425852 6.915016 7.056990 6.633998 3.892365 2.591730 4.068321 2.541813 3.493371 4.065885 4.934101 7.188057 7.926355 0.000000 3.436018 5.252931 2.863271 2.199307 3.837098 4.269570 3.688718 4.881832 4.441139 5.283123 1.106643 4.931352 6.148505 6.198378 5.613514 5.830094 5.811888 6.620303 2.616272 3.110827 2.543345 4.840659 4.970848 4.427480 2.847479 4.574131 6.092381 4.834586 0.000000 4.044927 5.480477 3.543744 2.195002 4.785872 4.761564 5.080264 6.362875 4.578866 6.951958 1.104711 5.572419 7.868576 7.525039 7.319137 7.390531 7.236576 8.045313 3.805760 2.519260 2.534615 4.959622 5.678775 4.928613 4.436437 6.295973 7.716288 4.632241 1.785697 0.000000 2.728196 3.922802 2.854612 2.196087 3.194596 4.308344 3.654374 4.928467 3.267204 5.750842 1.104568 3.859447 6.817317 5.936477 6.521346 6.633805 6.820273 7.075978 3.147523 2.555110 3.108867 4.562551 4.991547 4.831161 3.290081 5.283628 6.447541 3.656585 1.787339 1.786489 0.000000 3.300107 2.166413 4.728426 5.606744 2.247315 5.579094 3.077659 3.335380 3.211872 4.795821 5.496812 1.086888 5.837517 2.900913 6.325230 6.374963 7.361367 5.928715 4.908734 5.763095 6.623968 5.807162 5.337327 6.588614 4.054662 5.259480 5.071947 4.225332 5.711754 6.409018 4.641029 0.000000 6.741584 8.000942 6.759500 7.812846 5.810161 7.381430 4.438060 3.492216 7.951101 2.182214 7.652606 6.752456 1.108749 4.156422 2.148857 3.354538 4.591729 4.047730 5.781940 8.770249 8.061589 8.406628 6.904616 7.566978 4.393608 2.580549 2.383086 8.876586 6.845633 8.606839 7.638461 6.773193 0.000000 5.889511 6.892077 6.121505 7.406922 4.914900 6.557932 3.790141 2.745204 6.949523 2.198291 7.480041 5.688088 1.105506 2.968285 2.178044 2.784236 4.287008 2.801918 5.310831 8.232273 7.780836 7.496743 5.892335 6.914129 4.122455 3.095649 2.591448 7.882185 6.880471 8.532788 7.353016 5.683099 1.773476 0.000000 5.363012 5.588940 6.146364 7.426895 4.091983 6.738779 3.392384 2.172953 6.075817 2.675910 7.393051 4.303249 2.973249 1.106326 4.084945 4.461323 5.932465 3.973761 5.640987 8.044410 8.094719 7.454719 6.080522 7.419039 4.236655 3.751724 2.649194 7.107842 7.034189 8.458179 6.935266 3.931106 3.677769 2.336048 0.000000 4.004542 3.868251 5.051485 6.339524 2.785145 5.610186 2.739888 2.185664 4.464872 3.485661 6.445541 2.679912 4.049974 1.104038 4.710035 4.738780 5.997981 4.070418 4.840533 6.772057 7.135819 6.143416 4.995018 6.467152 3.808108 4.334736 3.787018 5.484542 6.340387 7.509210 5.884669 2.383538 4.993902 3.587309 1.795663 0.000000 4.959754 4.758540 6.013116 7.069994 3.549295 6.888557 3.116361 2.177561 5.482680 3.083126 6.783993 3.405116 4.094215 1.108949 5.147381 5.616450 6.965975 5.289276 5.671127 7.583911 7.902309 7.473018 6.437283 7.695495 4.059820 3.896105 2.884822 6.563379 6.540890 7.774184 6.109170 2.743414 4.778607 3.826061 1.776345 1.782661 0.000000 5.762805 7.580237 5.268540 6.168642 5.314387 5.776026 4.047634 3.868574 7.118396 2.993427 6.203505 6.588635 2.212861 5.059851 1.102295 2.111029 2.669073 3.526684 4.186828 7.204587 6.149128 6.872850 5.502151 5.679982 3.515053 2.724032 3.864803 7.853649 5.349062 7.087947 6.514180 6.993177 2.466552 3.112796 4.992290 5.604096 5.873248 0.000000 6.297497 8.142376 5.492706 6.599510 6.396038 5.015477 5.745272 5.882621 7.420417 5.708760 7.384774 7.573982 4.625086 6.680499 3.246961 2.181047 1.108458 2.833096 4.763489 7.400470 6.316852 5.987378 4.478180 4.602036 5.444684 5.790181 6.679405 7.834630 6.885690 8.256309 7.874695 8.209336 5.146262 4.789348 6.547923 6.692134 7.747030 3.450757 0.000000 5.787214 7.858019 4.838485 5.690276 5.874103 4.800382 5.032003 5.313696 7.073114 4.951316 6.213277 7.209645 4.148859 6.443715 2.636686 2.188243 1.104209 3.516240 3.910983 6.646030 5.343523 5.872187 4.586998 4.328289 4.433716 4.711522 5.963199 7.536728 5.544473 7.014430 6.795351 7.875118 4.602866 4.709922 6.476630 6.641252 7.403140 2.318206 1.790176 0.000000 4.696079 6.679567 3.758977 4.848500 5.023412 3.304386 4.589101 5.096022 5.822601 5.251644 5.733706 6.250665 4.621803 6.034460 3.249382 2.181057 1.109364 2.829736 3.109644 5.626148 4.602376 4.324742 2.932197 2.907473 4.224117 5.217900 6.333322 6.176608 5.359568 6.606548 6.244564 7.025886 5.392276 4.899876 6.196732 5.933005 7.054905 3.448504 1.775616 1.793225 0.000000 5.162494 6.146177 5.342297 6.823921 4.513939 5.327447 3.885298 3.352204 6.069118 3.624620 7.311386 5.231857 2.761361 3.376846 2.729596 2.198552 3.524146 1.101357 4.750941 7.497924 7.168180 6.171939 4.439306 5.721884 4.344764 4.406052 4.313976 6.856806 6.939167 8.400428 7.245523 5.449742 3.653066 2.082121 2.995373 3.332526 4.465408 3.820633 3.846509 4.369755 3.847990 0.000000 5.940456 7.179241 5.748240 7.201158 5.671241 5.306965 5.163480 4.919901 6.842290 5.062158 7.951804 6.501165 3.943860 5.129280 3.285057 2.173622 2.815716 1.108373 5.185869 7.857807 7.310029 6.146645 4.365945 5.425476 5.385524 5.633779 5.856210 7.427568 7.595251 8.987114 8.095917 6.902359 4.661739 3.481494 4.782153 4.970485 6.230036 4.174600 2.638846 3.830799 3.170707 1.790039 0.000000 4.203140 5.459760 4.127940 5.643163 4.047723 3.751547 3.815138 3.918493 5.066387 4.511002 6.441922 4.883483 3.913664 4.226804 3.270065 2.169989 2.828155 1.108585 3.724229 6.221324 5.898657 4.563662 2.784198 4.110268 4.129209 5.016432 5.426704 5.658115 6.235993 7.495066 6.512231 5.424769 4.905716 3.606045 4.260916 3.867278 5.316959 4.157205 3.199578 3.837295 2.648403 1.781290 1.778128 0.000000 C16H26N2 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 0 0 0 0 0 220.18459999999993 AuxInfo=1/0/N:11,17,18,14,6,4,13,15,10,7,12,9,16,8,3,5,2,1/E:(2,3)/CRV:8.3,10.3,11.3,12.3,13.3,14.3,16.3,17.2/rA:44NN2CCC3CC3C3C3CCC3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s1;s3;s5;s7;s1s2;s8;s4;s2s5;s10;s8;s13;s15;s16;s16;s3;s4;s4;s6;s6;s6;s7;s10;s10;s9;s11;s11;s11;s12;s13;s13;s14;s14;s14;s15;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4895125 0.2874555 0.2327763 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= 12880 NPrTT= 64002 LenC2= 11872 LenP2D= 37756. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.53D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 229 229 229 229 229 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -733.341077409364 -733.453159150932 -0.112081741569 -733.690789652229 -0.237630501297 -733.197893932998 0.492895719231 -733.695912979952 -0.498019046954 -733.753344563668 -0.057431583717 -733.753735526953 -0.000390963284 -733.753803962866 -0.000068435913 -733.753814558482 -0.000010595617 -733.753832402455 -0.000017843972 -733.753832954146 -0.000000551691 -733.753832887777 0.000000066369 -733.753833222640 -0.000000334863 -733.753833233363 -0.000000010722 -733.753833234366 -0.000000001003 -733.753833234553 -0.000000000187 -733.753833234526 0.000000000027 -733.753833235 17 7.298171324991e+02 -4.410297360019e+03 1.592665891847e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777744. IVT= 183286 IEndB= 183286 NGot= 402653184 MDV= 37199993 LenX= 37199993 LenY= 37145728 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= 27028 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 402652508 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371607147. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.12D-14 1.00D-09 XBig12= 3.96D+02 1.58D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.12D-14 1.00D-09 XBig12= 1.07D+02 2.25D+00. 132 vectors produced by pass 2 Test12= 1.12D-14 1.00D-09 XBig12= 3.58D-01 5.11D-02. 132 vectors produced by pass 3 Test12= 1.12D-14 1.00D-09 XBig12= 7.25D-05 5.95D-04. 58 vectors produced by pass 4 Test12= 1.12D-14 1.00D-09 XBig12= 4.77D-09 8.15D-06. 3 vectors produced by pass 5 Test12= 1.12D-14 1.00D-09 XBig12= 3.60D-13 6.14D-08. InvSVY: IOpt=1 It= 1 EMax= 7.64D-15 Solved reduced A of dimension 589 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 215.823 -16.477 192.698 21.204 -1.937 159.139 381.561 -42.305 327.985 68.583 -3.017 283.684 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4092.500S 2017-10-16T07:33:15.000+02:00 -14.04593 -13.97371 -9.95358 -9.93627 -9.93068 -9.90909 -9.90707 -9.90641 -9.90044 -9.89941 -9.89830 -9.89819 -9.89792 -9.88952 -9.88948 -9.88808 -9.88673 -9.88656 -0.92332 -0.80664 -0.74862 -0.73059 -0.72026 -0.68861 -0.66855 -0.65887 -0.62214 -0.61839 -0.60636 -0.59029 -0.55755 -0.55362 -0.52929 -0.49845 -0.47109 -0.46187 -0.44608 -0.42324 -0.41788 -0.40874 -0.40521 -0.39253 -0.38677 -0.38539 -0.38019 -0.37797 -0.37265 -0.36133 -0.35256 -0.34714 -0.34327 -0.33770 -0.33512 -0.33373 -0.32365 -0.32126 -0.31516 -0.30843 -0.30562 -0.30387 -0.29853 -0.28742 -0.28031 -0.24546 -0.22125 -0.20147 -0.19960 -0.17260 -0.04108 -0.00739 0.00743 0.04810 0.05417 0.07269 0.07950 0.09009 0.09712 0.09810 0.10644 0.11042 0.11357 0.11575 0.11988 0.12011 0.12936 0.13254 0.14204 0.14424 0.14739 0.15392 0.15877 0.16061 0.16394 0.16580 0.17121 0.17342 0.17734 0.17999 0.18180 0.18830 0.19263 0.19921 0.19978 0.20436 0.21046 0.21342 0.21918 0.22098 0.22623 0.23446 0.24613 0.25584 0.25924 0.26768 0.27405 0.28158 0.28463 0.28806 0.30523 0.30822 0.31008 0.32198 0.32478 0.32834 0.33426 0.33870 0.34387 0.34855 0.35669 0.36387 0.37247 0.37672 0.37994 0.38330 0.38568 0.40142 0.40633 0.42211 0.42507 0.43126 0.43592 0.43864 0.44262 0.45532 0.46482 0.47846 0.48624 0.48856 0.49775 0.50920 0.52501 0.52782 0.53249 0.54430 0.55608 0.56222 0.57171 0.59668 0.61691 0.62493 0.63509 0.64958 0.66789 0.68725 0.69414 0.73775 0.74963 0.76173 0.81594 0.82434 0.83807 0.85602 0.87877 0.88513 0.90298 0.93646 0.94597 0.95829 0.97044 0.97900 0.98480 1.00558 1.01112 1.03131 1.03870 1.05341 1.05825 1.07573 1.08332 1.09311 1.10144 1.10528 1.11608 1.13108 1.13286 1.14991 1.16460 1.17789 1.17946 1.18570 1.20681 1.22600 1.24864 1.24967 1.27505 1.28753 1.32176 1.33939 1.34591 1.37634 1.39846 1.42898 1.49911 1.54188 22.37294 22.40984 22.47924 22.50446 22.56765 22.59990 22.60607 22.62587 22.63248 22.63665 22.64946 22.66079 22.67156 22.67730 22.74528 22.77747 31.51006 31.56604 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 40 41 42 43 44 N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.222325 -0.096742 -0.063819 -0.349310 0.382452 -0.692921 -0.405308 0.435742 -0.265943 -0.546253 -0.688355 -0.460968 -0.466226 -0.836998 -0.301847 0.403924 -0.802651 -0.789256 0.221424 0.204465 0.201185 0.218946 0.230913 0.213734 0.203843 0.214527 0.205220 0.260450 0.202097 0.220237 0.242327 0.262063 0.208934 0.204743 0.219236 0.251157 0.231914 0.213996 0.220029 0.226773 0.219856 0.233147 0.216945 0.218641 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 N N C C C C C C C C C C C C C C C C -0.222325 -0.096742 0.157605 0.056339 0.382452 -0.029328 -0.201465 0.435742 -0.005493 -0.126505 -0.023694 -0.198905 -0.052549 -0.134690 -0.087851 0.403924 -0.135993 -0.120522 0.00000 8.69843824e-01 1.41293292e+00 6.33027150e-01 2.15823111e+02 -1.64768874e+01 1.92697873e+02 2.12038246e+01 -1.93720486e+00 1.59138627e+02 -17.8336 -9.1544 -0.0009 -0.0007 -0.0005 2.5823 7.8985 15.0770 34.9150 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -8.9654 14.5313 34.4912 43.4438 55.2325 74.4226 78.6323 91.3683 106.7649 130.1194 145.6539 171.7667 188.2325 200.1563 211.7454 213.9319 231.1479 248.3724 297.8242 301.3889 317.3419 333.3035 355.9058 389.9738 419.4051 436.9559 466.6542 483.6387 506.3771 518.1563 558.4323 612.2788 654.2547 665.4011 750.2695 762.6863 771.7250 798.3976 803.8325 810.8212 838.7560 844.7069 846.6013 879.8911 899.1699 945.0310 947.9291 961.8414 987.0678 990.3592 992.9251 996.8089 1028.1112 1030.4733 1045.8713 1081.1387 1087.9006 1097.6343 1112.0010 1120.0580 1124.5708 1149.4075 1165.6036 1189.7213 1201.8763 1219.0590 1235.7792 1242.8652 1264.6720 1285.7026 1292.6611 1294.0207 1315.8658 1329.3746 1340.3103 1357.2150 1374.4246 1387.0199 1388.6084 1391.8625 1395.2250 1396.5214 1404.9144 1428.9688 1453.2806 1455.3416 1460.8531 1461.2708 1467.0729 1468.7806 1470.5472 1472.2677 1474.2611 1476.5636 1478.1380 1480.8569 1485.9488 1515.6462 1663.3989 1693.9043 2953.5771 2959.2412 2963.0095 2967.1384 2980.0170 2981.2575 2982.2106 2984.8294 3022.3464 3023.5872 3029.3943 3030.6279 3034.6693 3039.8052 3043.9611 3068.3665 3074.3933 3075.8700 3076.7687 3082.6743 3086.1869 3087.4032 3089.4034 3099.0566 3229.7862 3236.3736 3.5176 3.5509 2.9380 3.2895 2.9288 2.6666 2.4288 1.5940 2.1894 2.0710 2.1138 1.6914 1.6553 1.6012 1.3605 1.4617 1.7060 1.6627 2.6320 2.8942 2.5926 2.7913 2.4243 2.7557 2.5080 2.8472 2.4128 3.1470 2.5059 3.4372 2.3896 2.4740 3.0719 3.4059 2.5262 1.6993 2.3886 1.3954 2.5251 1.5039 1.8792 1.4401 1.7824 2.0526 3.8601 1.4664 1.7321 1.3034 1.5795 1.8068 1.3544 1.8165 2.7130 1.5342 1.8123 1.6737 1.6571 2.0064 2.1019 2.4403 2.5675 1.7554 1.8539 1.6079 1.4739 1.7408 2.0291 1.7625 1.9982 1.8860 1.3966 1.2957 1.8284 2.7139 1.5141 1.4254 1.5513 1.3197 1.2146 1.2940 1.2336 1.2324 1.5217 3.1617 1.0531 1.0707 1.0696 1.0715 1.0510 1.0880 1.0646 1.0688 1.0704 1.0557 1.0480 1.0758 1.0548 5.7429 7.2814 6.4793 1.0373 1.0392 1.0391 1.0603 1.0436 1.0473 1.0620 1.0416 1.0903 1.0962 1.0964 1.1002 1.0945 1.0953 1.0965 1.0933 1.0994 1.0988 1.0961 1.0983 1.0994 1.0893 1.1000 1.0951 1.0946 1.1005 0.0002 0.0004 0.0021 0.0037 0.0053 0.0087 0.0088 0.0078 0.0147 0.0207 0.0264 0.0294 0.0346 0.0378 0.0359 0.0394 0.0537 0.0604 0.1375 0.1549 0.1538 0.1827 0.1809 0.2469 0.2599 0.3203 0.3096 0.4337 0.3786 0.5437 0.4391 0.5464 0.7747 0.8885 0.8378 0.5824 0.8381 0.5241 0.9613 0.5825 0.7789 0.6054 0.7527 0.9363 1.8388 0.7716 0.9170 0.7105 0.9067 1.0441 0.7867 1.0634 1.6896 0.9599 1.1680 1.1526 1.1555 1.4242 1.5314 1.8038 1.9131 1.3664 1.4841 1.3409 1.2544 1.5242 1.8257 1.6041 1.8829 1.8368 1.3750 1.2783 1.8652 2.8258 1.6026 1.5469 1.7265 1.4958 1.3799 1.4770 1.4149 1.4161 1.7696 3.8037 1.3105 1.3362 1.3448 1.3480 1.3328 1.3829 1.3564 1.3650 1.3707 1.3561 1.3491 1.3900 1.3723 7.7729 11.8701 10.9535 5.3317 5.3619 5.3751 5.5000 5.4602 5.4845 5.5650 5.4676 5.8677 5.9047 5.9283 5.9535 5.9385 5.9629 5.9861 6.0646 6.1227 6.1252 6.1135 6.1492 6.1697 6.1176 6.1859 6.1970 6.7275 6.7915 0.6653 0.1240 0.4007 0.2065 0.1502 0.4704 1.8108 0.2227 0.2244 0.0753 1.1388 0.1683 0.3261 0.1129 0.2089 0.6638 0.1271 0.1762 0.7145 0.5682 0.1579 4.5523 0.3681 1.5865 2.9549 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